Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12036. 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product t ransition state.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 -2.40392 -0.00076 0.32817 C -0.62247 -0.69895 -0.95659 C -0.62254 0.70041 -0.95519 H -2.23752 -0.00165 1.41334 H -0.29464 -1.41311 -1.68751 H -0.2958 1.41564 -1.68567 H -3.4495 -0.0008 -0.00427 O -1.74954 1.16411 -0.24294 O -1.74884 -1.1644 -0.24482 C 0.98954 1.35648 0.29172 H 0.83484 2.42994 0.19062 C 0.59987 0.70279 1.45298 H 0.13788 1.24743 2.27111 C 0.60069 -0.70516 1.45205 H 0.1391 -1.25136 2.26939 C 0.99157 -1.35689 0.29024 H 0.83752 -2.4302 0.18717 C 2.08159 -0.77023 -0.57461 H 2.01941 -1.15547 -1.60915 H 3.05539 -1.13533 -0.18297 C 2.08048 0.77234 -0.5738 H 2.01766 1.15855 -1.60794 H 3.05377 1.13845 -0.18184 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.453 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.143 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.141 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4079 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3883 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3554 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7175 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7102 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0668 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0659 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4974 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7705 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2227 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.8467 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5802 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 87.8152 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 101.9121 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7367 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2114 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.8769 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.566 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 87.8765 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 101.9252 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1298 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1306 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 98.1049 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 97.557 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 95.2565 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 120.1174 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 115.5063 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 120.0 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.8881 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 118.0411 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1492 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 120.145 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.0454 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.8897 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 97.5105 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 98.1029 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 95.2305 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 120.1308 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 120.0097 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 115.5142 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 111.0955 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 107.6408 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 112.8106 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3403 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4183 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.2064 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8075 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 111.0932 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 107.645 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4166 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2089 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3414 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2177 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6567 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7561 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2401 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6397 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7386 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.095 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4516 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -103.5304 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.3864 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0298 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 109.9882 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) 103.6201 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) -110.0233 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) -0.0053 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5061 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.2175 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) 108.4018 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 57.2618 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 179.2806 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) -63.9801 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) -169.2622 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) -47.2434 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) 69.4959 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,14) -57.6623 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) 64.3565 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) -178.9042 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5536 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.1598 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -108.3901 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -179.2697 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -57.2529 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,21) 63.9934 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) 47.2581 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) 169.275 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,21) -69.4788 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) -64.3408 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,12) 57.676 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,21) 178.9223 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -103.9155 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 65.1131 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) 0.0523 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 169.0808 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 155.5219 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -35.4495 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -68.1447 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 56.4533 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 171.3046 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) -169.7265 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -45.1285 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 69.7229 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 33.7209 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 158.3189 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -86.8297 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -169.0979 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0247 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0148 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 169.1373 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -65.0917 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -169.0315 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 35.414 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 103.9462 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 0.0064 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -155.5481 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -56.518 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) -171.3668 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 68.0865 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -158.3152 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 86.836 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -33.7107 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 45.0499 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -69.799 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) 169.6543 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) -0.0009 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -124.9681 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 119.6509 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 124.973 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0058 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.3752 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -119.6478 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.385 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403920 -0.000756 0.328166 2 6 0 -0.622469 -0.698948 -0.956588 3 6 0 -0.622541 0.700405 -0.955190 4 1 0 -2.237523 -0.001652 1.413339 5 1 0 -0.294636 -1.413110 -1.687511 6 1 0 -0.295796 1.415641 -1.685667 7 1 0 -3.449497 -0.000804 -0.004270 8 8 0 -1.749544 1.164111 -0.242942 9 8 0 -1.748836 -1.164397 -0.244821 10 6 0 0.989541 1.356482 0.291724 11 1 0 0.834836 2.429937 0.190615 12 6 0 0.599874 0.702787 1.452983 13 1 0 0.137879 1.247425 2.271113 14 6 0 0.600694 -0.705155 1.452050 15 1 0 0.139096 -1.251356 2.269387 16 6 0 0.991573 -1.356891 0.290239 17 1 0 0.837517 -2.430200 0.187165 18 6 0 2.081585 -0.770226 -0.574614 19 1 0 2.019411 -1.155465 -1.609153 20 1 0 3.055393 -1.135326 -0.182968 21 6 0 2.080485 0.772335 -0.573797 22 1 0 2.017655 1.158551 -1.607935 23 1 0 3.053769 1.138448 -0.181844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304698 0.000000 3 C 2.304765 1.399354 0.000000 4 H 1.097857 2.951470 2.951437 0.000000 5 H 3.241416 1.073196 2.260699 3.922027 0.000000 6 H 3.241279 2.260477 1.073276 3.922099 2.828752 7 H 1.097153 3.063724 3.063923 1.865073 3.844614 8 O 1.453027 2.291414 1.411544 2.083361 3.293267 9 O 1.453103 1.411367 2.291430 2.083335 2.063470 10 C 3.654997 2.895108 2.141037 3.676478 3.638286 11 H 4.051756 3.637270 2.535369 4.104518 4.424034 12 C 3.283742 3.043849 2.700667 2.923804 3.890999 13 H 3.434202 3.845068 3.359539 2.817535 4.789177 14 C 3.284357 2.701426 3.044127 2.924362 3.340608 15 H 3.435007 3.360365 3.845433 2.818314 3.983884 16 C 3.656489 2.143035 2.896364 3.677647 2.359871 17 H 4.053269 2.537117 3.638328 4.105754 2.414674 18 C 4.639704 2.731830 3.101595 4.816363 2.701530 19 H 4.965120 2.759308 3.294212 5.346796 2.329664 20 H 5.599340 3.783594 4.182515 5.643436 3.682867 21 C 4.639083 3.101155 2.730748 4.815907 3.414342 22 H 4.964152 3.293146 2.758008 5.346093 3.459257 23 H 5.598595 4.182222 3.782222 5.642890 4.470939 6 7 8 9 10 6 H 0.000000 7 H 3.844378 0.000000 8 O 2.063518 2.074568 0.000000 9 O 3.293017 2.074623 2.328509 0.000000 10 C 2.359166 4.651333 2.797403 3.760508 0.000000 11 H 2.414034 4.929705 2.910207 4.447944 1.089249 12 C 3.340885 4.360738 2.934067 3.447514 1.388409 13 H 3.984028 4.427721 3.144802 3.963143 2.157592 14 C 3.891881 4.361310 3.448300 2.934377 2.397479 15 H 4.790037 4.428476 3.963993 3.145328 3.381601 16 C 3.639843 4.652828 3.762108 2.798783 2.713374 17 H 4.425200 4.931237 4.449376 2.911716 3.791175 18 C 3.415318 5.613392 4.304558 3.864746 2.542831 19 H 3.460726 5.815311 4.631629 4.007639 3.314188 20 H 4.471689 6.605503 5.327141 4.804715 3.271419 21 C 2.701261 5.612736 3.864204 4.303819 1.510137 22 H 2.328990 5.814258 4.006872 4.630402 2.169078 23 H 3.682106 6.604687 4.803770 5.326544 2.129047 11 12 13 14 15 11 H 0.000000 12 C 2.152168 0.000000 13 H 2.492500 1.086005 0.000000 14 C 3.387454 1.407943 2.167402 0.000000 15 H 4.284538 2.167373 2.498782 1.086024 0.000000 16 C 3.791379 2.397431 3.381585 1.388291 2.157517 17 H 4.860139 3.387385 4.284537 2.152162 2.492612 18 C 3.518665 2.911423 3.993378 2.510904 3.477512 19 H 4.183000 3.852903 4.936649 3.403895 4.311363 20 H 4.216816 3.476287 4.495765 2.980584 3.812125 21 C 2.209889 2.510953 3.477491 2.911497 3.993496 22 H 2.500053 3.403975 4.311435 3.852880 4.936625 23 H 2.594289 2.980614 3.811993 3.476501 4.496111 16 17 18 19 20 16 C 0.000000 17 H 1.089197 0.000000 18 C 1.510057 2.209870 0.000000 19 H 2.169035 2.499716 1.105688 0.000000 20 H 2.128936 2.594739 1.111300 1.762858 0.000000 21 C 2.542812 3.518560 1.542562 2.189088 2.177697 22 H 3.314115 4.182612 2.189068 2.314017 2.892975 23 H 3.271427 4.217012 2.177716 2.892947 2.273775 21 22 23 21 C 0.000000 22 H 1.105691 0.000000 23 H 1.111282 1.762859 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403920 -0.000756 0.328166 2 6 0 -0.622469 -0.698948 -0.956588 3 6 0 -0.622541 0.700405 -0.955190 4 1 0 -2.237523 -0.001652 1.413339 5 1 0 -0.294636 -1.413110 -1.687511 6 1 0 -0.295796 1.415641 -1.685667 7 1 0 -3.449497 -0.000803 -0.004270 8 8 0 -1.749544 1.164111 -0.242942 9 8 0 -1.748836 -1.164397 -0.244821 10 6 0 0.989541 1.356482 0.291724 11 1 0 0.834836 2.429937 0.190615 12 6 0 0.599874 0.702787 1.452983 13 1 0 0.137879 1.247425 2.271113 14 6 0 0.600694 -0.705155 1.452050 15 1 0 0.139096 -1.251356 2.269387 16 6 0 0.991573 -1.356891 0.290239 17 1 0 0.837517 -2.430200 0.187165 18 6 0 2.081585 -0.770226 -0.574614 19 1 0 2.019411 -1.155465 -1.609153 20 1 0 3.055393 -1.135326 -0.182968 21 6 0 2.080485 0.772335 -0.573797 22 1 0 2.017655 1.158551 -1.607935 23 1 0 3.053769 1.138448 -0.181844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533430 1.0814545 0.9943093 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.542750353390 -0.001427956313 0.620143750897 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 -4.542750353390 -0.001427956313 0.620143750897 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 -4.542750353390 -0.001427956313 0.620143750897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.542750353390 -0.001427956313 0.620143750897 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.176296034065 -1.320820108840 -1.807689457232 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 -1.176296034065 -1.320820108840 -1.807689457232 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 -1.176296034065 -1.320820108840 -1.807689457232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.176296034065 -1.320820108840 -1.807689457232 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176431713879 1.323573824411 -1.805047620098 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 -1.176431713879 1.323573824411 -1.805047620098 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 -1.176431713879 1.323573824411 -1.805047620098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176431713879 1.323573824411 -1.805047620098 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.228305594300 -0.003121196169 2.670823527699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.228305594300 -0.003121196169 2.670823527699 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.556781640916 -2.670390792488 -3.188933751459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.556781640916 -2.670390792488 -3.188933751459 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.558972954125 2.675173895953 -3.185449096470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.558972954125 2.675173895953 -3.185449096470 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.518604534247 -0.001518378886 -0.008069245815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.518604534247 -0.001518378886 -0.008069245815 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.306158608743 2.199851477006 -0.459093961403 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.306158608743 2.199851477006 -0.459093961403 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.306158608743 2.199851477006 -0.459093961403 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.306158608743 2.199851477006 -0.459093961403 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.304821315736 -2.200390941420 -0.462644756806 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.304821315736 -2.200390941420 -0.462644756806 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.304821315736 -2.200390941420 -0.462644756806 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.304821315736 -2.200390941420 -0.462644756806 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.869961948256 2.563379238189 0.551278351163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.869961948256 2.563379238189 0.551278351163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.869961948256 2.563379238189 0.551278351163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.869961948256 2.563379238189 0.551278351163 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.577612158728 4.591915246229 0.360210031593 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 1.577612158728 4.591915246229 0.360210031593 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.133597857500 1.328074819699 2.745739830511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.133597857500 1.328074819699 2.745739830511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.133597857500 1.328074819699 2.745739830511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.133597857500 1.328074819699 2.745739830511 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.260553980819 2.357291606873 4.291781471609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.260553980819 2.357291606873 4.291781471609 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.135147050126 -1.332549971511 2.743976716029 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 C14 Shell 42 SP 3 bf 119 - 122 1.135147050126 -1.332549971511 2.743976716029 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 C14 Shell 43 SP 1 bf 123 - 126 1.135147050126 -1.332549971511 2.743976716029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.135147050126 -1.332549971511 2.743976716029 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.262853098132 -2.364720149516 4.288519804304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.262853098132 -2.364720149516 4.288519804304 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 1.873801134022 -2.564152628729 0.548472107855 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 48 SP 3 bf 136 - 139 1.873801134022 -2.564152628729 0.548472107855 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 49 SP 1 bf 140 - 143 1.873801134022 -2.564152628729 0.548472107855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 1.873801134022 -2.564152628729 0.548472107855 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.582677193074 -4.592412652805 0.353690476434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.582677193074 -4.592412652805 0.353690476434 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.933625455089 -1.455516743342 -1.085863207349 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 C18 Shell 54 SP 3 bf 153 - 156 3.933625455089 -1.455516743342 -1.085863207349 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 C18 Shell 55 SP 1 bf 157 - 160 3.933625455089 -1.455516743342 -1.085863207349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.933625455089 -1.455516743342 -1.085863207349 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 3.816133517761 -2.183512932144 -3.040858591139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 3.816133517761 -2.183512932144 -3.040858591139 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.773855781835 -2.145456019226 -0.345759526309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.773855781835 -2.145456019226 -0.345759526309 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.931547175747 1.459501090227 -1.084319301099 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 3.931547175747 1.459501090227 -1.084319301099 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 3.931547175747 1.459501090227 -1.084319301099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.931547175747 1.459501090227 -1.084319301099 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.812815787826 2.189343575449 -3.038556904709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.812815787826 2.189343575449 -3.038556904709 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.770787484809 2.151354129292 -0.343635474136 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 5.770787484809 2.151354129292 -0.343635474136 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 658.6058645479 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= 9.75D-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) = -500.485114144 A.U. after 15 cycles NFock= 15 Conv=0.36D-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= 1.53D-01 2.19D-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= 3.38D-02 4.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14492 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22467 1.23177 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43125 1.44012 1.46359 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71052 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85414 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97110 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01701 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29746 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54841 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11847 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00019 0.00020 0.04856 -0.00063 -0.00001 3 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 4 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 5 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 6 3S -0.00187 -0.00200 -0.01419 0.00283 0.00003 7 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 8 3PY 0.00079 -0.00074 0.00000 0.00000 0.00018 9 3PZ 0.00040 0.00043 0.00022 -0.00067 -0.00001 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 -0.00001 -0.00015 0.69575 0.70871 17 2S 0.00024 0.00008 -0.00042 0.03437 0.03613 18 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00028 19 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 20 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 21 3S -0.00210 0.00007 0.00097 -0.00786 -0.02108 22 3PX 0.00113 -0.00042 -0.00072 -0.00015 0.00040 23 3PY 0.00074 0.00005 0.00052 0.00083 -0.00506 24 3PZ -0.00074 0.00035 0.00075 -0.00100 -0.00368 25 4XX 0.00014 -0.00003 0.00007 -0.00628 -0.00611 26 4YY 0.00010 -0.00010 -0.00004 -0.00632 -0.00578 27 4ZZ 0.00006 -0.00003 -0.00006 -0.00627 -0.00606 28 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 29 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 30 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 31 3 C 1S -0.00001 0.00000 -0.00015 0.70836 -0.69611 32 2S 0.00006 0.00025 -0.00042 0.03502 -0.03550 33 2PX 0.00005 -0.00027 -0.00001 -0.00032 0.00027 34 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 35 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 36 3S 0.00021 -0.00209 0.00097 -0.00826 0.02095 37 3PX -0.00049 0.00110 -0.00072 -0.00014 -0.00040 38 3PY 0.00000 -0.00074 -0.00052 -0.00073 -0.00508 39 3PZ 0.00040 -0.00072 0.00075 -0.00107 0.00365 40 4XX -0.00004 0.00014 0.00007 -0.00639 0.00600 41 4YY -0.00011 0.00009 -0.00004 -0.00642 0.00566 42 4ZZ -0.00003 0.00005 -0.00006 -0.00638 0.00595 43 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 44 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 45 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 46 4 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 48 5 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 49 2S 0.00009 0.00012 0.00034 0.00161 0.00053 50 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 51 2S 0.00012 0.00009 0.00034 0.00162 -0.00051 52 7 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 53 2S 0.00006 0.00006 0.00242 0.00011 0.00000 54 8 O 1S -0.03386 0.99214 -0.00008 -0.00004 0.00015 55 2S -0.00082 0.02571 -0.00008 0.00002 0.00046 56 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 57 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 58 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 59 3S -0.00059 0.01301 0.00171 0.00051 -0.00428 60 3PX -0.00011 0.00037 -0.00059 0.00046 -0.00080 61 3PY -0.00009 -0.00039 0.00011 0.00059 0.00051 62 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 63 4XX 0.00030 -0.00819 -0.00019 -0.00020 0.00042 64 4YY 0.00025 -0.00826 -0.00052 -0.00005 0.00042 65 4ZZ 0.00030 -0.00818 -0.00007 -0.00009 0.00036 66 4XY 0.00001 -0.00001 -0.00017 0.00009 -0.00015 67 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00033 68 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 69 9 O 1S 0.99214 0.03387 -0.00008 -0.00004 -0.00015 70 2S 0.02571 0.00094 -0.00008 0.00002 -0.00046 71 2PX 0.00024 0.00000 0.00008 -0.00008 -0.00005 72 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 73 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 74 3S 0.01302 0.00029 0.00171 0.00042 0.00429 75 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 76 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00049 77 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00002 78 4XX -0.00819 -0.00026 -0.00019 -0.00019 -0.00042 79 4YY -0.00826 -0.00032 -0.00051 -0.00004 -0.00042 80 4ZZ -0.00818 -0.00026 -0.00007 -0.00008 -0.00036 81 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 82 4XZ 0.00004 0.00002 0.00018 0.00028 0.00034 83 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 84 10 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 85 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 86 2PX -0.00001 -0.00007 -0.00002 0.00004 0.00003 87 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 88 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 89 3S -0.00034 0.00088 -0.00123 0.00205 -0.00436 90 3PX 0.00007 0.00025 0.00029 -0.00112 0.00154 91 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 92 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 93 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 94 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 95 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 96 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 97 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 98 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 99 11 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 100 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 101 12 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 102 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 103 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 104 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 105 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 106 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00142 107 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 108 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 109 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 110 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 111 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 112 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 113 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 114 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 115 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 116 13 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 117 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 118 14 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 119 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 120 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 121 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 122 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 123 3S -0.00065 0.00066 0.00131 -0.00006 0.00142 124 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00033 125 3PY -0.00021 0.00018 -0.00025 0.00029 0.00161 126 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 127 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 128 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 129 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 130 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 131 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 132 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 133 15 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 134 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 135 16 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 136 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 137 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 138 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 139 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 140 3S 0.00091 -0.00027 -0.00122 0.00197 0.00439 141 3PX 0.00025 0.00009 0.00029 -0.00109 -0.00155 142 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00117 143 3PZ -0.00032 -0.00009 -0.00042 -0.00013 0.00011 144 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 145 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 146 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 147 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 148 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 149 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 150 17 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 151 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 152 18 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 153 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 154 2PX -0.00001 0.00001 0.00001 0.00013 0.00014 155 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 157 3S -0.00097 0.00024 0.00014 0.00028 -0.00031 158 3PX 0.00049 -0.00015 -0.00022 -0.00036 -0.00040 159 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 160 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 161 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 164 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 165 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 166 4YZ 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0.62055 104 2PY 0.74794 105 2PZ 0.71275 106 3S 0.50203 107 3PX 0.40161 108 3PY 0.19981 109 3PZ 0.21554 110 4XX -0.01877 111 4YY 0.00145 112 4ZZ 0.00195 113 4XY 0.00681 114 4XZ 0.00540 115 4YZ 0.01181 116 13 H 1S 0.53330 117 2S 0.34519 118 14 C 1S 1.99202 119 2S 0.70499 120 2PX 0.62050 121 2PY 0.74795 122 2PZ 0.71276 123 3S 0.50197 124 3PX 0.40150 125 3PY 0.19986 126 3PZ 0.21556 127 4XX -0.01877 128 4YY 0.00146 129 4ZZ 0.00193 130 4XY 0.00682 131 4XZ 0.00540 132 4YZ 0.01181 133 15 H 1S 0.53330 134 2S 0.34519 135 16 C 1S 1.99276 136 2S 0.70022 137 2PX 0.62542 138 2PY 0.72143 139 2PZ 0.68659 140 3S 0.59454 141 3PX 0.30075 142 3PY 0.25800 143 3PZ 0.26732 144 4XX -0.01313 145 4YY 0.01112 146 4ZZ -0.00681 147 4XY 0.00435 148 4XZ 0.00834 149 4YZ 0.00663 150 17 H 1S 0.53324 151 2S 0.33866 152 18 C 1S 1.99221 153 2S 0.68115 154 2PX 0.70430 155 2PY 0.68831 156 2PZ 0.70886 157 3S 0.58526 158 3PX 0.30532 159 3PY 0.26727 160 3PZ 0.31053 161 4XX 0.00286 162 4YY -0.00231 163 4ZZ 0.00534 164 4XY 0.00729 165 4XZ 0.00598 166 4YZ 0.00733 167 19 H 1S 0.53124 168 2S 0.34272 169 20 H 1S 0.52576 170 2S 0.32935 171 21 C 1S 1.99221 172 2S 0.68115 173 2PX 0.70429 174 2PY 0.68832 175 2PZ 0.70884 176 3S 0.58525 177 3PX 0.30519 178 3PY 0.26739 179 3PZ 0.31048 180 4XX 0.00285 181 4YY -0.00230 182 4ZZ 0.00532 183 4XY 0.00729 184 4XZ 0.00599 185 4YZ 0.00733 186 22 H 1S 0.53124 187 2S 0.34274 188 23 H 1S 0.52577 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669257 -0.053328 -0.053348 0.361530 0.005554 0.005550 2 C -0.053328 4.931864 0.471491 0.003756 0.367995 -0.040663 3 C -0.053348 0.471491 4.932160 0.003743 -0.040684 0.367971 4 H 0.361530 0.003756 0.003743 0.626092 -0.000344 -0.000345 5 H 0.005554 0.367995 -0.040684 -0.000344 0.562614 -0.001619 6 H 0.005550 -0.040663 0.367971 -0.000345 -0.001619 0.562719 7 H 0.355661 0.004153 0.004163 -0.059681 0.000066 0.000066 8 O 0.250677 -0.036301 0.226559 -0.044659 0.002058 -0.034807 9 O 0.250601 0.226632 -0.036310 -0.044659 -0.034812 0.002058 10 C 0.000363 -0.012678 0.159216 0.001406 0.002270 -0.034887 11 H -0.000119 0.001643 -0.014520 -0.000006 -0.000062 -0.000551 12 C -0.000104 -0.036134 -0.021779 -0.000769 0.001388 0.000179 13 H -0.000235 0.000523 0.000655 0.001128 0.000013 -0.000176 14 C -0.000115 -0.021620 -0.036019 -0.000759 0.000161 0.001384 15 H -0.000235 0.000660 0.000524 0.001128 -0.000176 0.000013 16 C 0.000365 0.158981 -0.012613 0.001400 -0.034786 0.002267 17 H -0.000118 -0.014464 0.001633 -0.000006 -0.000539 -0.000062 18 C -0.000033 -0.025062 -0.012963 -0.000039 -0.002546 0.000139 19 H -0.000011 -0.006426 0.000640 -0.000003 0.008618 -0.000585 20 H 0.000001 0.002906 0.000493 0.000002 -0.000343 0.000025 21 C -0.000034 -0.013003 -0.025229 -0.000039 0.000145 -0.002553 22 H -0.000011 0.000642 -0.006430 -0.000003 -0.000587 0.008639 23 H 0.000001 0.000493 0.002914 0.000002 0.000025 -0.000344 7 8 9 10 11 12 1 C 0.355661 0.250677 0.250601 0.000363 -0.000119 -0.000104 2 C 0.004153 -0.036301 0.226632 -0.012678 0.001643 -0.036134 3 C 0.004163 0.226559 -0.036310 0.159216 -0.014520 -0.021779 4 H -0.059681 -0.044659 -0.044659 0.001406 -0.000006 -0.000769 5 H 0.000066 0.002058 -0.034812 0.002270 -0.000062 0.001388 6 H 0.000066 -0.034807 0.002058 -0.034887 -0.000551 0.000179 7 H 0.620092 -0.037551 -0.037537 -0.000134 0.000001 0.000463 8 O -0.037551 8.234702 -0.040873 -0.033021 0.001672 0.003099 9 O -0.037537 -0.040873 8.234513 -0.000170 -0.000020 0.002969 10 C -0.000134 -0.033021 -0.000170 5.034295 0.361975 0.527899 11 H 0.000001 0.001672 -0.000020 0.361975 0.607344 -0.036890 12 C 0.000463 0.003099 0.002969 0.527899 -0.036890 4.882895 13 H -0.000005 0.000097 -0.000046 -0.050513 -0.007364 0.368956 14 C 0.000461 0.002941 0.003092 -0.040449 0.006847 0.551362 15 H -0.000005 -0.000046 0.000091 0.005936 -0.000140 -0.050682 16 C -0.000134 -0.000162 -0.032936 -0.023547 0.000280 -0.040509 17 H 0.000001 -0.000020 0.001668 0.000277 -0.000004 0.006847 18 C 0.000005 0.000256 0.000862 -0.038491 0.005493 -0.029308 19 H 0.000000 -0.000005 0.000186 0.002018 -0.000179 0.000771 20 H 0.000000 -0.000001 -0.000042 0.002075 -0.000119 0.002367 21 C 0.000005 0.000869 0.000258 0.365828 -0.051155 -0.024928 22 H 0.000000 0.000187 -0.000005 -0.039177 -0.001360 0.004051 23 H 0.000000 -0.000042 -0.000001 -0.032997 -0.000902 -0.006288 13 14 15 16 17 18 1 C -0.000235 -0.000115 -0.000235 0.000365 -0.000118 -0.000033 2 C 0.000523 -0.021620 0.000660 0.158981 -0.014464 -0.025062 3 C 0.000655 -0.036019 0.000524 -0.012613 0.001633 -0.012963 4 H 0.001128 -0.000759 0.001128 0.001400 -0.000006 -0.000039 5 H 0.000013 0.000161 -0.000176 -0.034786 -0.000539 -0.002546 6 H -0.000176 0.001384 0.000013 0.002267 -0.000062 0.000139 7 H -0.000005 0.000461 -0.000005 -0.000134 0.000001 0.000005 8 O 0.000097 0.002941 -0.000046 -0.000162 -0.000020 0.000256 9 O -0.000046 0.003092 0.000091 -0.032936 0.001668 0.000862 10 C -0.050513 -0.040449 0.005936 -0.023547 0.000277 -0.038491 11 H -0.007364 0.006847 -0.000140 0.000280 -0.000004 0.005493 12 C 0.368956 0.551362 -0.050682 -0.040509 0.006847 -0.029308 13 H 0.612690 -0.050660 -0.007235 0.005937 -0.000140 -0.000131 14 C -0.050660 4.882343 0.368947 0.528102 -0.036897 -0.024945 15 H -0.007235 0.368947 0.612729 -0.050522 -0.007365 0.005177 16 C 0.005937 0.528102 -0.050522 5.034070 0.361986 0.365984 17 H -0.000140 -0.036897 -0.007365 0.361986 0.607345 -0.051178 18 C -0.000131 -0.024945 0.005177 0.365984 -0.051178 5.085896 19 H 0.000015 0.004048 -0.000175 -0.039142 -0.001371 0.359026 20 H 0.000005 -0.006295 -0.000024 -0.033057 -0.000892 0.363305 21 C 0.005176 -0.029299 -0.000132 -0.038523 0.005494 0.334342 22 H -0.000175 0.000771 0.000015 0.002021 -0.000179 -0.030683 23 H -0.000024 0.002365 0.000006 0.002070 -0.000119 -0.035420 19 20 21 22 23 1 C -0.000011 0.000001 -0.000034 -0.000011 0.000001 2 C -0.006426 0.002906 -0.013003 0.000642 0.000493 3 C 0.000640 0.000493 -0.025229 -0.006430 0.002914 4 H -0.000003 0.000002 -0.000039 -0.000003 0.000002 5 H 0.008618 -0.000343 0.000145 -0.000587 0.000025 6 H -0.000585 0.000025 -0.002553 0.008639 -0.000344 7 H 0.000000 0.000000 0.000005 0.000000 0.000000 8 O -0.000005 -0.000001 0.000869 0.000187 -0.000042 9 O 0.000186 -0.000042 0.000258 -0.000005 -0.000001 10 C 0.002018 0.002075 0.365828 -0.039177 -0.032997 11 H -0.000179 -0.000119 -0.051155 -0.001360 -0.000902 12 C 0.000771 0.002367 -0.024928 0.004051 -0.006288 13 H 0.000015 0.000005 0.005176 -0.000175 -0.000024 14 C 0.004048 -0.006295 -0.029299 0.000771 0.002365 15 H -0.000175 -0.000024 -0.000132 0.000015 0.000006 16 C -0.039142 -0.033057 -0.038523 0.002021 0.002070 17 H -0.001371 -0.000892 0.005494 -0.000179 -0.000119 18 C 0.359026 0.363305 0.334342 -0.030683 -0.035420 19 H 0.627253 -0.042691 -0.030670 -0.012256 0.004903 20 H -0.042691 0.608976 -0.035459 0.004907 -0.011028 21 C -0.030670 -0.035459 5.086243 0.359003 0.363267 22 H -0.012256 0.004907 0.359003 0.627291 -0.042676 23 H 0.004903 -0.011028 0.363267 -0.042676 0.608911 Mulliken charges: 1 1 C 0.208129 2 C 0.087939 3 C 0.087731 4 H 0.151125 5 H 0.165592 6 H 0.165580 7 H 0.149910 8 O -0.495628 9 O -0.495520 10 C -0.157493 11 H 0.128135 12 C -0.105854 13 H 0.121508 14 C -0.105766 15 H 0.121509 16 C -0.157534 17 H 0.128102 18 C -0.269684 19 H 0.126037 20 H 0.144889 21 C -0.269604 22 H 0.126013 23 H 0.144884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509163 2 C 0.253531 3 C 0.253311 8 O -0.495628 9 O -0.495520 10 C -0.029358 12 C 0.015655 14 C 0.015743 16 C -0.029432 18 C 0.001242 21 C 0.001293 APT charges: 1 1 C -0.524153 2 C -0.353684 3 C -0.353812 4 H 0.304447 5 H 0.483177 6 H 0.483284 7 H 0.634362 8 O -0.333132 9 O -0.332877 10 C -0.482264 11 H 0.466517 12 C -0.497519 13 H 0.489218 14 C -0.497291 15 H 0.489235 16 C -0.482031 17 H 0.466496 18 C -0.946028 19 H 0.407848 20 H 0.558138 21 C -0.945780 22 H 0.407707 23 H 0.558143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414656 2 C 0.129493 3 C 0.129471 8 O -0.333132 9 O -0.332877 10 C -0.015747 12 C -0.008301 14 C -0.008056 16 C -0.015535 18 C 0.019957 21 C 0.020070 Electronic spatial extent (au): = 1410.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0002 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6255 YY= -66.2821 ZZ= -62.7798 XY= 0.0043 XZ= -3.8734 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7197 ZZ= 1.7827 XY= 0.0043 XZ= -3.8734 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3718 YYY= 0.0067 ZZZ= -3.1500 XYY= 4.3869 XXY= -0.0127 XXZ= 2.3022 XZZ= -9.8001 YZZ= -0.0073 YYZ= -2.9598 XYZ= 0.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6859 YYYY= -455.1774 ZZZZ= -374.2076 XXXY= 0.0542 XXXZ= -9.5873 YYYX= -0.0088 YYYZ= -0.0025 ZZZX= -10.5889 ZZZY= 0.0134 XXYY= -266.3757 XXZZ= -239.5841 YYZZ= -133.3002 XXYZ= -0.0040 YYXZ= -2.6227 ZZXY= -0.0035 N-N= 6.586058645479D+02 E-N=-2.482280846663D+03 KE= 4.957891613349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163930 29.027138 2 O -19.163876 29.027141 3 O -10.286457 15.889739 4 O -10.242683 15.882574 5 O -10.242147 15.893708 6 O -10.187145 15.885081 7 O -10.187111 15.885907 8 O -10.186832 15.885235 9 O -10.186667 15.891348 10 O -10.168970 15.876896 11 O -10.168461 15.886266 12 O -1.082300 2.281187 13 O -0.993387 2.765543 14 O -0.837185 1.387770 15 O -0.757765 1.701609 16 O -0.738128 1.479146 17 O -0.733937 1.508616 18 O -0.638594 1.878896 19 O -0.608259 1.658072 20 O -0.605050 1.474593 21 O -0.588937 1.404261 22 O -0.528067 1.220374 23 O -0.500992 1.094764 24 O -0.491872 1.131481 25 O -0.473672 1.379822 26 O -0.455838 1.073723 27 O -0.443113 1.579179 28 O -0.425375 1.499294 29 O -0.410447 1.463095 30 O -0.399143 1.225081 31 O -0.392706 1.412505 32 O -0.383717 1.619368 33 O -0.360426 1.478037 34 O -0.355800 1.406789 35 O -0.342288 2.176010 36 O -0.331820 1.831752 37 O -0.323119 1.599469 38 O -0.319421 1.390278 39 O -0.273358 1.543114 40 O -0.198834 1.477074 41 O -0.186869 1.722647 42 V 0.005916 1.530632 43 V 0.019102 1.559254 44 V 0.078061 0.905437 45 V 0.101099 1.301748 46 V 0.106976 1.765923 47 V 0.113311 0.960024 48 V 0.129691 1.412789 49 V 0.136535 1.020833 50 V 0.141428 1.650577 51 V 0.145590 1.326922 52 V 0.165783 1.506854 53 V 0.171159 1.265999 54 V 0.177466 2.081723 55 V 0.186048 1.325620 56 V 0.193995 1.257346 57 V 0.201054 1.189937 58 V 0.204918 1.857645 59 V 0.242642 1.294891 60 V 0.243555 1.344137 61 V 0.246198 1.479891 62 V 0.309023 1.659786 63 V 0.313264 1.479138 64 V 0.327753 1.969908 65 V 0.360820 2.360623 66 V 0.434735 1.985510 67 V 0.467522 1.773565 68 V 0.477470 1.914330 69 V 0.497652 1.772988 70 V 0.506206 2.037323 71 V 0.524941 2.185330 72 V 0.535788 2.539150 73 V 0.537509 1.838514 74 V 0.567294 1.920628 75 V 0.568553 2.043380 76 V 0.577418 1.970535 77 V 0.583396 2.334095 78 V 0.604429 2.045902 79 V 0.641474 2.022178 80 V 0.652262 2.614623 81 V 0.659469 2.489427 82 V 0.688220 2.482717 83 V 0.702197 2.264472 84 V 0.726616 2.406906 85 V 0.744897 2.523323 86 V 0.774376 2.631310 87 V 0.775899 2.353779 88 V 0.801065 2.693005 89 V 0.816249 2.476567 90 V 0.837224 2.554474 91 V 0.837934 2.585370 92 V 0.848575 2.554820 93 V 0.848773 2.770533 94 V 0.863250 2.746168 95 V 0.864887 2.527256 96 V 0.880515 2.371542 97 V 0.884232 2.798310 98 V 0.892384 2.699214 99 V 0.893262 2.452230 100 V 0.907815 2.747483 101 V 0.938232 2.572243 102 V 0.944829 2.524371 103 V 0.954400 2.755077 104 V 0.962557 2.530205 105 V 0.982510 2.441512 106 V 1.029860 2.690042 107 V 1.064495 2.450811 108 V 1.086265 2.994047 109 V 1.122034 2.877279 110 V 1.144922 2.503240 111 V 1.147206 2.553972 112 V 1.196611 2.585911 113 V 1.224667 2.451528 114 V 1.231772 2.876543 115 V 1.245488 2.478529 116 V 1.297428 2.511441 117 V 1.344896 2.607557 118 V 1.374639 3.124228 119 V 1.431250 2.578109 120 V 1.440118 2.656694 121 V 1.463586 2.576154 122 V 1.476329 2.705522 123 V 1.480441 2.654430 124 V 1.543887 2.793757 125 V 1.580771 2.915911 126 V 1.633080 2.802592 127 V 1.652818 2.866664 128 V 1.657441 2.802540 129 V 1.710522 2.860732 130 V 1.726728 2.975190 131 V 1.756289 2.871131 132 V 1.763783 3.101072 133 V 1.787091 3.000139 134 V 1.854140 3.079428 135 V 1.867183 3.244062 136 V 1.890511 3.359344 137 V 1.904245 3.244844 138 V 1.937033 3.850741 139 V 1.971100 3.351423 140 V 1.985212 3.390097 141 V 1.994304 3.626944 142 V 2.017007 3.348420 143 V 2.027818 3.710222 144 V 2.029066 3.573937 145 V 2.070528 3.515251 146 V 2.094933 3.415751 147 V 2.120239 3.509911 148 V 2.152108 3.660080 149 V 2.172388 3.668696 150 V 2.198746 3.524768 151 V 2.241604 3.550244 152 V 2.248877 3.642948 153 V 2.288168 3.667045 154 V 2.297458 3.636193 155 V 2.319310 3.622389 156 V 2.328115 3.671572 157 V 2.367135 3.732937 158 V 2.407002 3.698386 159 V 2.410552 3.830577 160 V 2.447952 3.862761 161 V 2.458524 3.838694 162 V 2.462214 3.861136 163 V 2.515041 3.921258 164 V 2.548414 4.010448 165 V 2.594707 4.321068 166 V 2.632900 4.380337 167 V 2.658538 4.255586 168 V 2.685534 4.264822 169 V 2.695451 4.394497 170 V 2.700889 4.328800 171 V 2.735170 4.248739 172 V 2.755514 4.280755 173 V 2.839758 4.447391 174 V 2.853383 4.627093 175 V 2.869583 4.634593 176 V 2.939311 4.756078 177 V 3.125335 4.954407 178 V 3.133000 4.821344 179 V 4.016002 10.859660 180 V 4.118473 10.602696 181 V 4.151375 10.153224 182 V 4.247217 10.260301 183 V 4.287174 10.375089 184 V 4.389997 10.568928 185 V 4.421303 10.507696 186 V 4.464742 10.424746 187 V 4.521902 10.546728 188 V 4.645706 10.712764 189 V 4.892666 11.636473 Total kinetic energy from orbitals= 4.957891613349D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.802 -0.032 173.592 16.427 0.027 165.689 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 0.022876491 0.000027508 -0.021294418 2 6 -0.004292614 -0.014642235 0.020481903 3 6 -0.004295260 0.014618376 0.020490627 4 1 -0.008497739 -0.000001940 -0.002826352 5 1 -0.000362315 0.003913092 -0.011783718 6 1 -0.000362420 -0.003917358 -0.011756485 7 1 -0.000564830 -0.000007757 0.007630795 8 8 -0.003986690 -0.018082186 -0.000490596 9 8 -0.004002163 0.018071998 -0.000455724 10 6 -0.011004386 -0.001640027 -0.018254187 11 1 0.001649682 0.000137155 0.003608475 12 6 0.005001335 -0.015237804 0.013686780 13 1 -0.001482902 0.000387341 -0.000138348 14 6 0.004942634 0.015250614 0.013701978 15 1 -0.001475278 -0.000388462 -0.000144144 16 6 -0.011021453 0.001668202 -0.018270178 17 1 0.001649870 -0.000172984 0.003615811 18 6 0.014058806 -0.008909895 -0.000109077 19 1 -0.000767327 -0.000225835 0.004952630 20 1 -0.005671517 0.002514745 -0.003756305 21 6 0.014045942 0.008934948 -0.000090896 22 1 -0.000766324 0.000221767 0.004952039 23 1 -0.005671542 -0.002519263 -0.003750611 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876491 RMS 0.009297127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480035 RMS 0.003591189 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 --- 0.01344 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 0.04645 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35267 0.35278 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41729 0.43884 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.55219 0.55155 -0.18634 0.18632 0.14243 D17 R5 D45 D61 D44 1 -0.14225 -0.13194 0.12187 -0.12180 0.12043 RFO step: Lambda0=4.217830041D-03 Lambda=-1.19722096D-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)= 0.03931152 RMS(Int)= 0.00049673 Iteration 2 RMS(Cart)= 0.00048882 RMS(Int)= 0.00016081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74582 -0.01548 0.00000 -0.04366 -0.04346 2.70236 R4 2.74597 -0.01548 0.00000 -0.04371 -0.04351 2.70246 R5 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R6 2.02805 0.00531 0.00000 0.00890 0.00890 2.03695 R7 2.66710 -0.00892 0.00000 -0.03071 -0.03079 2.63631 R8 4.04975 0.00083 0.00000 0.18320 0.18332 4.23307 R9 2.02820 0.00528 0.00000 0.00883 0.00883 2.03702 R10 2.66743 -0.00893 0.00000 -0.03083 -0.03091 2.63652 R11 4.04597 0.00084 0.00000 0.18400 0.18413 4.23010 R12 2.05838 -0.00043 0.00000 -0.00078 -0.00078 2.05761 R13 2.62371 0.01190 0.00000 -0.00457 -0.00471 2.61901 R14 2.85374 0.00361 0.00000 0.00560 0.00556 2.85930 R15 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R16 2.66063 -0.01156 0.00000 0.00281 0.00252 2.66314 R17 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R18 2.62349 0.01191 0.00000 -0.00447 -0.00461 2.61888 R19 2.05828 -0.00041 0.00000 -0.00071 -0.00071 2.05757 R20 2.85359 0.00362 0.00000 0.00568 0.00563 2.85923 R21 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R22 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R23 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08257 A1 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95708 A2 1.89748 0.00171 0.00000 0.01533 0.01502 1.91250 A3 1.89735 0.00171 0.00000 0.01535 0.01505 1.91240 A4 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A5 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A6 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A7 2.29983 -0.00319 0.00000 -0.03821 -0.03829 2.26154 A8 1.90630 -0.00306 0.00000 -0.00137 -0.00146 1.90484 A9 1.88228 -0.00062 0.00000 -0.00883 -0.00861 1.87367 A10 1.94744 0.00302 0.00000 0.03833 0.03846 1.98590 A11 1.53266 0.00226 0.00000 0.00145 0.00061 1.53328 A12 1.77870 0.00558 0.00000 0.01678 0.01669 1.79540 A13 2.29924 -0.00320 0.00000 -0.03804 -0.03813 2.26111 A14 1.90610 -0.00307 0.00000 -0.00135 -0.00143 1.90467 A15 1.88281 -0.00060 0.00000 -0.00887 -0.00866 1.87415 A16 1.94719 0.00302 0.00000 0.03837 0.03851 1.98570 A17 1.53373 0.00225 0.00000 0.00116 0.00032 1.53405 A18 1.77893 0.00558 0.00000 0.01671 0.01662 1.79555 A19 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A20 1.86978 0.00119 0.00000 -0.00283 -0.00283 1.86695 A21 1.71225 0.00002 0.00000 0.00305 0.00324 1.71549 A22 1.70269 0.00252 0.00000 0.00311 0.00313 1.70582 A23 1.66254 0.00102 0.00000 -0.01272 -0.01288 1.64966 A24 2.09644 -0.00077 0.00000 -0.00750 -0.00765 2.08879 A25 2.01597 -0.00079 0.00000 0.00429 0.00428 2.02025 A26 2.09440 0.00006 0.00000 0.00590 0.00605 2.10044 A27 2.10989 -0.00011 0.00000 -0.00749 -0.00757 2.10232 A28 2.06021 -0.00030 0.00000 0.00495 0.00480 2.06500 A29 2.09700 0.00015 0.00000 -0.00218 -0.00230 2.09470 A30 2.09693 0.00015 0.00000 -0.00214 -0.00226 2.09467 A31 2.06028 -0.00029 0.00000 0.00496 0.00481 2.06509 A32 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A33 1.70188 0.00252 0.00000 0.00328 0.00329 1.70517 A34 1.71222 0.00001 0.00000 0.00314 0.00333 1.71555 A35 1.66209 0.00102 0.00000 -0.01259 -0.01276 1.64933 A36 2.09668 -0.00076 0.00000 -0.00757 -0.00771 2.08896 A37 2.09457 0.00006 0.00000 0.00582 0.00597 2.10054 A38 2.01610 -0.00078 0.00000 0.00427 0.00426 2.02036 A39 1.93898 -0.00149 0.00000 -0.00836 -0.00829 1.93070 A40 1.87869 0.00170 0.00000 0.00322 0.00328 1.88196 A41 1.96892 -0.00151 0.00000 -0.00032 -0.00052 1.96840 A42 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83793 A43 1.92716 0.00171 0.00000 0.00918 0.00917 1.93633 A44 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90285 A45 1.96886 -0.00150 0.00000 -0.00030 -0.00050 1.96836 A46 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A47 1.87876 0.00169 0.00000 0.00318 0.00324 1.88200 A48 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A49 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A50 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83796 D1 1.88876 0.00396 0.00000 0.05227 0.05249 1.94125 D2 -2.17567 -0.00393 0.00000 -0.01699 -0.01726 -2.19293 D3 -0.15282 -0.00084 0.00000 0.02011 0.02012 -0.13270 D4 -1.88915 -0.00396 0.00000 -0.05218 -0.05240 -1.94155 D5 2.17537 0.00393 0.00000 0.01706 0.01734 2.19271 D6 0.15252 0.00083 0.00000 -0.02004 -0.02005 0.13247 D7 0.00166 0.00000 0.00000 -0.00042 -0.00041 0.00124 D8 2.55606 -0.00564 0.00000 0.01320 0.01292 2.56899 D9 -1.80695 -0.00091 0.00000 0.02760 0.02727 -1.77968 D10 -2.55492 0.00564 0.00000 -0.01349 -0.01321 -2.56814 D11 -0.00052 0.00000 0.00000 0.00013 0.00013 -0.00039 D12 1.91966 0.00473 0.00000 0.01452 0.01447 1.93413 D13 1.80851 0.00091 0.00000 -0.02798 -0.02764 1.78087 D14 -1.92027 -0.00473 0.00000 -0.01436 -0.01430 -1.93457 D15 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D16 -0.09610 -0.00018 0.00000 0.01337 0.01327 -0.08283 D17 -2.77887 0.00602 0.00000 0.02796 0.02806 -2.75081 D18 1.89197 0.00059 0.00000 0.01086 0.01094 1.90291 D19 0.99941 -0.00063 0.00000 -0.00383 -0.00372 0.99569 D20 3.12904 -0.00079 0.00000 -0.01010 -0.01009 3.11895 D21 -1.11666 -0.00138 0.00000 -0.00777 -0.00778 -1.12444 D22 -2.95418 -0.00332 0.00000 -0.04675 -0.04670 -3.00088 D23 -0.82455 -0.00347 0.00000 -0.05303 -0.05307 -0.87762 D24 1.21293 -0.00406 0.00000 -0.05069 -0.05076 1.16217 D25 -1.00640 0.00049 0.00000 -0.00652 -0.00628 -1.01268 D26 1.12323 0.00034 0.00000 -0.01280 -0.01265 1.11058 D27 -3.12247 -0.00025 0.00000 -0.01046 -0.01034 -3.13281 D28 0.09693 0.00019 0.00000 -0.01357 -0.01347 0.08346 D29 2.77786 -0.00602 0.00000 -0.02778 -0.02786 2.75000 D30 -1.89176 -0.00060 0.00000 -0.01099 -0.01107 -1.90283 D31 -3.12885 0.00078 0.00000 0.01002 0.01000 -3.11884 D32 -0.99925 0.00062 0.00000 0.00375 0.00364 -0.99561 D33 1.11689 0.00138 0.00000 0.00770 0.00771 1.12460 D34 0.82481 0.00347 0.00000 0.05293 0.05297 0.87778 D35 2.95441 0.00331 0.00000 0.04666 0.04661 3.00102 D36 -1.21263 0.00407 0.00000 0.05061 0.05068 -1.16195 D37 -1.12296 -0.00034 0.00000 0.01270 0.01256 -1.11040 D38 1.00664 -0.00050 0.00000 0.00643 0.00619 1.01283 D39 3.12278 0.00025 0.00000 0.01038 0.01026 3.13304 D40 -1.81367 0.00074 0.00000 0.03446 0.03430 -1.77937 D41 1.13644 -0.00079 0.00000 0.00651 0.00630 1.14274 D42 0.00091 0.00214 0.00000 0.03794 0.03794 0.03885 D43 2.95102 0.00060 0.00000 0.00999 0.00994 2.96096 D44 2.71437 -0.00202 0.00000 0.04613 0.04614 2.76051 D45 -0.61871 -0.00355 0.00000 0.01818 0.01815 -0.60056 D46 -1.18935 -0.00058 0.00000 -0.01608 -0.01588 -1.20523 D47 0.98530 -0.00062 0.00000 -0.01065 -0.01056 0.97473 D48 2.98983 -0.00108 0.00000 -0.01392 -0.01381 2.97602 D49 -2.96229 -0.00097 0.00000 -0.01390 -0.01378 -2.97606 D50 -0.78764 -0.00100 0.00000 -0.00847 -0.00846 -0.79610 D51 1.21689 -0.00147 0.00000 -0.01174 -0.01171 1.20519 D52 0.58854 0.00301 0.00000 -0.01890 -0.01882 0.56972 D53 2.76319 0.00298 0.00000 -0.01347 -0.01351 2.74968 D54 -1.51546 0.00251 0.00000 -0.01674 -0.01675 -1.53222 D55 -2.95132 0.00154 0.00000 0.02824 0.02836 -2.92295 D56 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D57 0.00026 -0.00001 0.00000 -0.00011 -0.00011 0.00014 D58 2.95200 -0.00155 0.00000 -0.02839 -0.02852 2.92348 D59 -1.13606 0.00078 0.00000 -0.00667 -0.00647 -1.14253 D60 -2.95016 -0.00062 0.00000 -0.01036 -0.01031 -2.96046 D61 0.61809 0.00354 0.00000 -0.01812 -0.01808 0.60001 D62 1.81420 -0.00074 0.00000 -0.03454 -0.03439 1.77982 D63 0.00011 -0.00214 0.00000 -0.03823 -0.03823 -0.03811 D64 -2.71483 0.00202 0.00000 -0.04599 -0.04600 -2.76083 D65 -0.98642 0.00063 0.00000 0.01086 0.01077 -0.97565 D66 -2.99092 0.00109 0.00000 0.01412 0.01401 -2.97691 D67 1.18833 0.00059 0.00000 0.01627 0.01606 1.20440 D68 -2.76312 -0.00298 0.00000 0.01343 0.01347 -2.74965 D69 1.51557 -0.00251 0.00000 0.01670 0.01671 1.53228 D70 -0.58836 -0.00301 0.00000 0.01884 0.01876 -0.56960 D71 0.78627 0.00101 0.00000 0.00883 0.00883 0.79510 D72 -1.21822 0.00147 0.00000 0.01210 0.01207 -1.20616 D73 2.96103 0.00097 0.00000 0.01424 0.01412 2.97515 D74 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D75 -2.18110 0.00176 0.00000 0.00417 0.00424 -2.17686 D76 2.08830 0.00132 0.00000 0.00161 0.00165 2.08995 D77 2.18119 -0.00176 0.00000 -0.00411 -0.00418 2.17701 D78 0.00010 0.00000 0.00000 0.00001 0.00001 0.00012 D79 -2.01368 -0.00044 0.00000 -0.00255 -0.00258 -2.01626 D80 -2.08825 -0.00132 0.00000 -0.00155 -0.00159 -2.08984 D81 2.01385 0.00044 0.00000 0.00257 0.00261 2.01646 D82 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190969 0.001800 NO RMS Displacement 0.039267 0.001200 NO Predicted change in Energy=-4.005684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441708 -0.000820 0.278559 2 6 0 -0.672355 -0.692993 -0.964879 3 6 0 -0.672490 0.694311 -0.963536 4 1 0 -2.338579 -0.001745 1.370528 5 1 0 -0.319458 -1.378979 -1.717721 6 1 0 -0.320525 1.381489 -1.715782 7 1 0 -3.493551 -0.000862 -0.037759 8 8 0 -1.789627 1.150735 -0.263378 9 8 0 -1.788974 -1.151177 -0.265263 10 6 0 1.031332 1.361914 0.325672 11 1 0 0.879298 2.436876 0.242544 12 6 0 0.656330 0.703533 1.486137 13 1 0 0.179266 1.246533 2.298040 14 6 0 0.657039 -0.705741 1.485160 15 1 0 0.180392 -1.250321 2.296263 16 6 0 1.033117 -1.362205 0.324041 17 1 0 0.881816 -2.437111 0.239099 18 6 0 2.098970 -0.775138 -0.575179 19 1 0 2.002127 -1.167916 -1.598424 20 1 0 3.077572 -1.133961 -0.217240 21 6 0 2.097963 0.777299 -0.574289 22 1 0 2.000488 1.171089 -1.597089 23 1 0 3.076102 1.137027 -0.216024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270651 0.000000 3 C 2.270714 1.387305 0.000000 4 H 1.096828 2.950975 2.950966 0.000000 5 H 3.223105 1.077908 2.234269 3.938389 0.000000 6 H 3.222979 2.234081 1.077946 3.938425 2.760470 7 H 1.098377 3.049221 3.049379 1.821327 3.846602 8 O 1.430030 2.267099 1.395185 2.073453 3.267410 9 O 1.430079 1.395074 2.267145 2.073420 2.078703 10 C 3.731121 2.964913 2.238472 3.782537 3.675947 11 H 4.119798 3.696157 2.626634 4.192130 4.454257 12 C 3.398853 3.118200 2.786888 3.079004 3.943822 13 H 3.536057 3.890201 3.415892 2.959396 4.823731 14 C 3.399270 2.787497 3.118318 3.079364 3.415442 15 H 3.536635 3.416553 3.890409 2.959922 4.047032 16 C 3.732271 2.240043 2.965840 3.783427 2.449190 17 H 4.121029 2.628108 3.697026 4.193099 2.528210 18 C 4.684677 2.799796 3.160869 4.906705 2.742047 19 H 4.963149 2.789226 3.320323 5.386683 2.334210 20 H 5.656172 3.849073 4.238219 5.756528 3.721732 21 C 4.684168 3.160535 2.798894 4.906336 3.435244 22 H 4.962311 3.319425 2.788103 5.386074 3.449572 23 H 5.655576 4.238005 3.847949 5.756103 4.484998 6 7 8 9 10 6 H 0.000000 7 H 3.846395 0.000000 8 O 2.078699 2.068922 0.000000 9 O 3.267223 2.068953 2.301913 0.000000 10 C 2.448558 4.739600 2.889530 3.823474 0.000000 11 H 2.527539 5.014274 3.005540 4.500185 1.088838 12 C 3.415576 4.476600 3.040313 3.533676 1.385919 13 H 4.047070 4.527863 3.232117 4.024116 2.151643 14 C 3.944388 4.477001 3.534129 3.040621 2.399939 15 H 4.824297 4.528428 4.024649 3.232591 3.380990 16 C 3.677103 4.740768 3.824633 2.890677 2.724120 17 H 4.455210 5.015555 4.501303 3.006847 3.802951 18 C 3.435983 5.671386 4.350563 3.918363 2.553111 19 H 3.450790 5.830966 4.640677 4.018711 3.323346 20 H 4.485553 6.670516 5.376950 4.866814 3.272804 21 C 2.741740 5.670840 3.917841 4.350034 1.513078 22 H 2.333551 5.830047 4.017981 4.639688 2.161640 23 H 3.721036 6.669851 4.865978 5.376548 2.127227 11 12 13 14 15 11 H 0.000000 12 C 2.144929 0.000000 13 H 2.476293 1.087027 0.000000 14 C 3.386671 1.409275 2.168045 0.000000 15 H 4.278043 2.168032 2.496855 1.087036 0.000000 16 C 3.803067 2.399940 3.381014 1.385850 2.151585 17 H 4.873989 3.386679 4.278090 2.144956 2.476366 18 C 3.531757 2.918339 4.003474 2.515746 3.485960 19 H 4.200528 3.850715 4.933034 3.395785 4.300476 20 H 4.218375 3.484292 4.515924 2.990070 3.837302 21 C 2.215075 2.515771 3.485951 2.918391 4.003547 22 H 2.498707 3.395829 4.300532 3.850663 4.932967 23 H 2.593422 2.990078 3.837209 3.484493 4.516210 16 17 18 19 20 16 C 0.000000 17 H 1.088820 0.000000 18 C 1.513039 2.215100 0.000000 19 H 2.161619 2.498488 1.100311 0.000000 20 H 2.127176 2.593799 1.102060 1.750830 0.000000 21 C 2.553111 3.531720 1.552438 2.200432 2.177162 22 H 3.323270 4.200252 2.200409 2.339006 2.894365 23 H 3.272861 4.218589 2.177189 2.894342 2.270989 21 22 23 21 C 0.000000 22 H 1.100314 0.000000 23 H 1.102050 1.750841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431559 -0.000558 0.347987 2 6 0 -0.698716 -0.693117 -0.945640 3 6 0 -0.698705 0.694188 -0.944562 4 1 0 -2.297099 -0.001283 1.436542 5 1 0 -0.367649 -1.379276 -1.708178 6 1 0 -0.368445 1.381194 -1.706743 7 1 0 -3.492056 -0.000573 0.062021 8 8 0 -1.795229 1.150839 -0.212684 9 8 0 -1.794809 -1.151073 -0.214142 10 6 0 1.041506 1.361896 0.295031 11 1 0 0.887230 2.436855 0.216097 12 6 0 0.699950 0.703768 1.465919 13 1 0 0.246452 1.246963 2.291089 14 6 0 0.700522 -0.705507 1.465195 15 1 0 0.247333 -1.249891 2.289762 16 6 0 1.043032 -1.362224 0.293876 17 1 0 0.889270 -2.437133 0.213524 18 6 0 2.082655 -0.775417 -0.635709 19 1 0 1.956421 -1.168383 -1.655674 20 1 0 3.071109 -1.134253 -0.305965 21 6 0 2.081794 0.777021 -0.635092 22 1 0 1.955004 1.170623 -1.654745 23 1 0 3.069851 1.136736 -0.305148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376444 1.0404597 0.9659864 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 653.9179271836 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000099 -0.013854 0.000035 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) = -500.489121067 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.005964404 0.000008480 -0.006587431 2 6 -0.000424622 -0.006647029 0.006961267 3 6 -0.000448532 0.006629995 0.006955959 4 1 -0.002965361 -0.000000310 -0.000671220 5 1 -0.000164432 0.002437502 -0.004642931 6 1 -0.000155071 -0.002435301 -0.004631982 7 1 -0.000466698 -0.000002607 0.002491341 8 8 -0.001790647 -0.004433346 -0.000191829 9 8 -0.001791707 0.004430770 -0.000187753 10 6 -0.004607480 -0.000720387 -0.006800117 11 1 0.000904040 0.000166397 0.001924571 12 6 0.002938390 -0.004704562 0.004932456 13 1 -0.000909925 0.000056636 -0.000292436 14 6 0.002920233 0.004706840 0.004934831 15 1 -0.000906913 -0.000056983 -0.000293323 16 6 -0.004627113 0.000738862 -0.006814747 17 1 0.000908234 -0.000178108 0.001932161 18 6 0.004726889 -0.002878506 0.000218171 19 1 -0.000434586 -0.000034968 0.001382991 20 1 -0.001479908 0.000605406 -0.001114457 21 6 0.004723703 0.002884074 0.000222313 22 1 -0.000432688 0.000035595 0.001383637 23 1 -0.001480210 -0.000608451 -0.001111470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961267 RMS 0.003210842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890606 RMS 0.001175191 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07203 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35267 0.35278 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41542 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.55932 0.55874 -0.17959 0.17958 0.14579 D17 R5 D45 D61 D44 1 -0.14567 -0.12719 0.11965 -0.11959 0.11608 RFO step: Lambda0=5.914159915D-04 Lambda=-2.37093677D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506412 RMS(Int)= 0.00048832 Iteration 2 RMS(Cart)= 0.00053760 RMS(Int)= 0.00009801 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70236 -0.00359 0.00000 -0.01182 -0.01178 2.69058 R4 2.70246 -0.00359 0.00000 -0.01196 -0.01191 2.69054 R5 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R6 2.03695 0.00164 0.00000 0.00464 0.00464 2.04159 R7 2.63631 -0.00146 0.00000 -0.01125 -0.01127 2.62504 R8 4.23307 0.00084 0.00000 0.10926 0.10929 4.34236 R9 2.03702 0.00163 0.00000 0.00455 0.00455 2.04158 R10 2.63652 -0.00146 0.00000 -0.01152 -0.01154 2.62498 R11 4.23010 0.00086 0.00000 0.11205 0.11208 4.34218 R12 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R13 2.61901 0.00389 0.00000 -0.00458 -0.00463 2.61437 R14 2.85930 0.00122 0.00000 0.00293 0.00292 2.86223 R15 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R16 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R17 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R18 2.61888 0.00389 0.00000 -0.00442 -0.00447 2.61441 R19 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R20 2.85923 0.00122 0.00000 0.00302 0.00301 2.86224 R21 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R22 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R23 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R24 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R25 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07630 A1 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A2 1.91250 0.00062 0.00000 0.00436 0.00440 1.91690 A3 1.91240 0.00062 0.00000 0.00449 0.00453 1.91693 A4 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A5 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A6 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A7 2.26154 -0.00151 0.00000 -0.03816 -0.03812 2.22342 A8 1.90484 -0.00104 0.00000 0.00218 0.00205 1.90689 A9 1.87367 -0.00034 0.00000 -0.00495 -0.00487 1.86880 A10 1.98590 0.00117 0.00000 0.02792 0.02784 2.01374 A11 1.53328 0.00095 0.00000 0.01069 0.01034 1.54362 A12 1.79540 0.00236 0.00000 0.01217 0.01217 1.80756 A13 2.26111 -0.00151 0.00000 -0.03766 -0.03762 2.22349 A14 1.90467 -0.00104 0.00000 0.00238 0.00225 1.90692 A15 1.87415 -0.00033 0.00000 -0.00549 -0.00542 1.86873 A16 1.98570 0.00117 0.00000 0.02812 0.02808 2.01378 A17 1.53405 0.00094 0.00000 0.00981 0.00943 1.54348 A18 1.79555 0.00236 0.00000 0.01197 0.01196 1.80752 A19 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A20 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A21 1.71549 0.00007 0.00000 0.01319 0.01328 1.72877 A22 1.70582 0.00112 0.00000 0.00212 0.00215 1.70796 A23 1.64966 0.00032 0.00000 -0.00929 -0.00938 1.64028 A24 2.08879 -0.00032 0.00000 -0.00962 -0.00971 2.07908 A25 2.02025 -0.00020 0.00000 0.00413 0.00416 2.02441 A26 2.10044 -0.00010 0.00000 0.00318 0.00324 2.10368 A27 2.10232 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A28 2.06500 -0.00011 0.00000 0.00323 0.00317 2.06817 A29 2.09470 0.00005 0.00000 -0.00335 -0.00354 2.09117 A30 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09118 A31 2.06509 -0.00011 0.00000 0.00312 0.00306 2.06815 A32 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A33 1.70517 0.00112 0.00000 0.00272 0.00275 1.70791 A34 1.71555 0.00006 0.00000 0.01330 0.01339 1.72894 A35 1.64933 0.00032 0.00000 -0.00894 -0.00902 1.64030 A36 2.08896 -0.00032 0.00000 -0.00978 -0.00989 2.07908 A37 2.10054 -0.00011 0.00000 0.00304 0.00310 2.10364 A38 2.02036 -0.00020 0.00000 0.00401 0.00404 2.02440 A39 1.93070 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A40 1.88196 0.00060 0.00000 0.00302 0.00305 1.88501 A41 1.96840 -0.00044 0.00000 0.00025 0.00016 1.96856 A42 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83823 A43 1.93633 0.00055 0.00000 0.00175 0.00175 1.93808 A44 1.90285 0.00004 0.00000 0.00065 0.00069 1.90354 A45 1.96836 -0.00044 0.00000 0.00029 0.00020 1.96856 A46 1.93067 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A47 1.88200 0.00060 0.00000 0.00300 0.00303 1.88502 A48 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A49 1.90289 0.00005 0.00000 0.00060 0.00064 1.90354 A50 1.83796 -0.00013 0.00000 0.00027 0.00026 1.83822 D1 1.94125 0.00147 0.00000 0.06304 0.06302 2.00427 D2 -2.19293 -0.00124 0.00000 0.02889 0.02885 -2.16409 D3 -0.13270 -0.00015 0.00000 0.05059 0.05058 -0.08212 D4 -1.94155 -0.00148 0.00000 -0.06265 -0.06263 -2.00418 D5 2.19271 0.00124 0.00000 -0.02859 -0.02855 2.16416 D6 0.13247 0.00015 0.00000 -0.05028 -0.05028 0.08219 D7 0.00124 0.00000 0.00000 -0.00142 -0.00140 -0.00016 D8 2.56899 -0.00234 0.00000 -0.00362 -0.00362 2.56536 D9 -1.77968 -0.00026 0.00000 0.00864 0.00860 -1.77108 D10 -2.56814 0.00234 0.00000 0.00270 0.00273 -2.56541 D11 -0.00039 0.00000 0.00000 0.00051 0.00051 0.00012 D12 1.93413 0.00208 0.00000 0.01277 0.01273 1.94686 D13 1.78087 0.00026 0.00000 -0.00996 -0.00991 1.77096 D14 -1.93457 -0.00208 0.00000 -0.01216 -0.01212 -1.94670 D15 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D16 -0.08283 -0.00001 0.00000 0.03150 0.03140 -0.05143 D17 -2.75081 0.00276 0.00000 0.05726 0.05755 -2.69326 D18 1.90291 0.00032 0.00000 0.03262 0.03260 1.93550 D19 0.99569 -0.00028 0.00000 -0.00282 -0.00279 0.99290 D20 3.11895 -0.00031 0.00000 -0.00900 -0.00898 3.10997 D21 -1.12444 -0.00043 0.00000 -0.00456 -0.00457 -1.12901 D22 -3.00088 -0.00161 0.00000 -0.04071 -0.04071 -3.04159 D23 -0.87762 -0.00164 0.00000 -0.04689 -0.04690 -0.92452 D24 1.16217 -0.00176 0.00000 -0.04245 -0.04249 1.11968 D25 -1.01268 -0.00004 0.00000 -0.00879 -0.00862 -1.02130 D26 1.11058 -0.00007 0.00000 -0.01497 -0.01481 1.09577 D27 -3.13281 -0.00020 0.00000 -0.01053 -0.01040 3.13997 D28 0.08346 0.00001 0.00000 -0.03231 -0.03221 0.05125 D29 2.75000 -0.00275 0.00000 -0.05643 -0.05667 2.69333 D30 -1.90283 -0.00032 0.00000 -0.03280 -0.03277 -1.93560 D31 -3.11884 0.00030 0.00000 0.00883 0.00881 -3.11004 D32 -0.99561 0.00027 0.00000 0.00265 0.00261 -0.99300 D33 1.12460 0.00043 0.00000 0.00435 0.00437 1.12897 D34 0.87778 0.00164 0.00000 0.04665 0.04666 0.92445 D35 3.00102 0.00161 0.00000 0.04047 0.04047 3.04148 D36 -1.16195 0.00176 0.00000 0.04217 0.04222 -1.11973 D37 -1.11040 0.00007 0.00000 0.01472 0.01456 -1.09584 D38 1.01283 0.00004 0.00000 0.00854 0.00837 1.02120 D39 3.13304 0.00020 0.00000 0.01025 0.01012 -3.14002 D40 -1.77937 0.00043 0.00000 0.03371 0.03365 -1.74572 D41 1.14274 -0.00029 0.00000 0.00337 0.00328 1.14602 D42 0.03885 0.00112 0.00000 0.04793 0.04789 0.08674 D43 2.96096 0.00039 0.00000 0.01759 0.01753 2.97849 D44 2.76051 -0.00062 0.00000 0.04263 0.04265 2.80316 D45 -0.60056 -0.00134 0.00000 0.01229 0.01228 -0.58828 D46 -1.20523 -0.00032 0.00000 -0.00986 -0.00981 -1.21503 D47 0.97473 -0.00039 0.00000 -0.01179 -0.01176 0.96297 D48 2.97602 -0.00051 0.00000 -0.01282 -0.01279 2.96324 D49 -2.97606 -0.00053 0.00000 -0.02071 -0.02070 -2.99676 D50 -0.79610 -0.00059 0.00000 -0.02263 -0.02265 -0.81875 D51 1.20519 -0.00072 0.00000 -0.02367 -0.02368 1.18151 D52 0.56972 0.00117 0.00000 -0.01244 -0.01241 0.55731 D53 2.74968 0.00111 0.00000 -0.01436 -0.01436 2.73531 D54 -1.53222 0.00098 0.00000 -0.01540 -0.01539 -1.54761 D55 -2.92295 0.00073 0.00000 0.03037 0.03043 -2.89252 D56 0.00039 0.00000 0.00000 -0.00036 -0.00036 0.00003 D57 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D58 2.92348 -0.00073 0.00000 -0.03088 -0.03094 2.89254 D59 -1.14253 0.00029 0.00000 -0.00351 -0.00343 -1.14596 D60 -2.96046 -0.00040 0.00000 -0.01820 -0.01813 -2.97859 D61 0.60001 0.00134 0.00000 -0.01169 -0.01168 0.58833 D62 1.77982 -0.00043 0.00000 -0.03406 -0.03400 1.74582 D63 -0.03811 -0.00112 0.00000 -0.04875 -0.04870 -0.08681 D64 -2.76083 0.00062 0.00000 -0.04224 -0.04225 -2.80308 D65 -0.97565 0.00039 0.00000 0.01238 0.01235 -0.96330 D66 -2.97691 0.00052 0.00000 0.01338 0.01334 -2.96356 D67 1.20440 0.00033 0.00000 0.01037 0.01031 1.21471 D68 -2.74965 -0.00111 0.00000 0.01407 0.01407 -2.73558 D69 1.53228 -0.00098 0.00000 0.01506 0.01506 1.54734 D70 -0.56960 -0.00117 0.00000 0.01205 0.01203 -0.55758 D71 0.79510 0.00059 0.00000 0.02351 0.02353 0.81863 D72 -1.20616 0.00072 0.00000 0.02451 0.02452 -1.18164 D73 2.97515 0.00053 0.00000 0.02149 0.02149 2.99664 D74 0.00003 0.00000 0.00000 0.00015 0.00015 0.00018 D75 -2.17686 0.00068 0.00000 0.00621 0.00623 -2.17063 D76 2.08995 0.00051 0.00000 0.00452 0.00453 2.09447 D77 2.17701 -0.00068 0.00000 -0.00601 -0.00603 2.17098 D78 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D79 -2.01626 -0.00017 0.00000 -0.00164 -0.00165 -2.01791 D80 -2.08984 -0.00050 0.00000 -0.00426 -0.00427 -2.09411 D81 2.01646 0.00017 0.00000 0.00180 0.00182 2.01827 D82 0.00008 0.00000 0.00000 0.00011 0.00011 0.00019 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217540 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-9.748585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486535 -0.001101 0.242048 2 6 0 -0.701196 -0.690546 -0.957102 3 6 0 -0.701725 0.691516 -0.956037 4 1 0 -2.453696 -0.001970 1.338764 5 1 0 -0.338665 -1.345881 -1.735748 6 1 0 -0.339592 1.348384 -1.733569 7 1 0 -3.530003 -0.001167 -0.105360 8 8 0 -1.813750 1.148721 -0.260406 9 8 0 -1.812992 -1.149633 -0.262280 10 6 0 1.065086 1.365693 0.349212 11 1 0 0.922455 2.443334 0.287205 12 6 0 0.705680 0.704645 1.510170 13 1 0 0.212834 1.244571 2.315246 14 6 0 0.706185 -0.706470 1.509148 15 1 0 0.213736 -1.247927 2.313436 16 6 0 1.066104 -1.365565 0.347216 17 1 0 0.924344 -2.443232 0.283663 18 6 0 2.110745 -0.777788 -0.578720 19 1 0 1.982797 -1.171541 -1.595981 20 1 0 3.095994 -1.136460 -0.250332 21 6 0 2.110067 0.780059 -0.577684 22 1 0 1.981602 1.175045 -1.594402 23 1 0 3.095070 1.139150 -0.249006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258480 0.000000 3 C 2.258467 1.382063 0.000000 4 H 1.097209 2.969242 2.969250 0.000000 5 H 3.214569 1.080362 2.211504 3.966369 0.000000 6 H 3.214581 2.211536 1.080356 3.966374 2.694266 7 H 1.099780 3.033621 3.033582 1.801092 3.827670 8 O 1.423794 2.259661 1.389079 2.071465 3.252008 9 O 1.423774 1.389111 2.259656 2.071467 2.093624 10 C 3.807049 3.009041 2.297784 3.902761 3.697325 11 H 4.195058 3.742426 2.693043 4.299266 4.476708 12 C 3.506629 3.164378 2.839567 3.241966 3.978856 13 H 3.624423 3.910037 3.441450 3.101252 4.839953 14 C 3.506644 2.839606 3.164445 3.241944 3.468416 15 H 3.624457 3.441539 3.910111 3.101224 4.087864 16 C 3.807107 2.297878 3.009198 3.902762 2.512469 17 H 4.195216 2.693285 3.742673 4.299321 2.622478 18 C 4.734120 2.838626 3.195498 5.011264 2.767861 19 H 4.972244 2.800596 3.329740 5.446384 2.332191 20 H 5.718051 3.888060 4.273428 5.883142 3.747959 21 C 4.734018 3.195284 2.838515 5.011216 3.443403 22 H 4.971933 3.329262 2.800277 5.446164 3.429094 23 H 5.718008 4.273268 3.887920 5.883194 4.491805 6 7 8 9 10 6 H 0.000000 7 H 3.827672 0.000000 8 O 2.093613 2.071668 0.000000 9 O 3.252028 2.071647 2.298355 0.000000 10 C 2.512250 4.815577 2.950662 3.870933 0.000000 11 H 2.622062 5.094514 3.076153 4.549068 1.088807 12 C 3.468261 4.587932 3.111217 3.594946 1.383467 13 H 4.087646 4.628177 3.278751 4.059535 2.146227 14 C 3.978855 4.587960 3.594875 3.111367 2.401691 15 H 4.839964 4.628235 4.059468 3.278963 3.378458 16 C 3.697454 4.815662 3.870968 2.950814 2.731258 17 H 4.476953 5.094725 4.549209 3.076437 3.812088 18 C 3.443608 5.713602 4.383426 3.954000 2.559096 19 H 3.429642 5.829467 4.645551 4.023338 3.326187 20 H 4.491959 6.724116 5.415509 4.909018 3.277927 21 C 2.767652 5.713475 3.953849 4.383330 1.514625 22 H 2.331814 5.829109 4.023051 4.645172 2.157309 23 H 3.747614 6.724027 4.908842 5.415512 2.128384 11 12 13 14 15 11 H 0.000000 12 C 2.136744 0.000000 13 H 2.460395 1.087458 0.000000 14 C 3.385437 1.411115 2.167891 0.000000 15 H 4.270047 2.167898 2.492499 1.087456 0.000000 16 C 3.812079 2.401694 3.378464 1.383486 2.146250 17 H 4.886568 3.385449 4.270066 2.136761 2.460426 18 C 3.540832 2.921519 4.008371 2.517353 3.490593 19 H 4.211655 3.846982 4.926262 3.389373 4.291730 20 H 4.222339 3.493227 4.534767 2.998641 3.859111 21 C 2.219221 2.517365 3.490603 2.921561 4.008413 22 H 2.504156 3.389339 4.291703 3.846922 4.926189 23 H 2.590111 2.998780 3.859246 3.493449 4.535011 16 17 18 19 20 16 C 0.000000 17 H 1.088808 0.000000 18 C 1.514633 2.219224 0.000000 19 H 2.157310 2.504113 1.098286 0.000000 20 H 2.128381 2.590148 1.098726 1.746771 0.000000 21 C 2.559101 3.540828 1.557847 2.204964 2.179967 22 H 3.326066 4.211514 2.204959 2.346586 2.896800 23 H 3.278075 4.222469 2.179967 2.896685 2.275610 21 22 23 21 C 0.000000 22 H 1.098286 0.000000 23 H 1.098729 1.746765 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473601 -0.000095 0.346764 2 6 0 -0.743310 -0.690953 -0.929772 3 6 0 -0.743382 0.691110 -0.929658 4 1 0 -2.392236 -0.000218 1.440951 5 1 0 -0.415804 -1.346944 -1.723243 6 1 0 -0.415836 1.347322 -1.722923 7 1 0 -3.531427 -0.000061 0.045898 8 8 0 -1.823381 1.149159 -0.185795 9 8 0 -1.823388 -1.149196 -0.186081 10 6 0 1.079687 1.365610 0.295609 11 1 0 0.934770 2.443255 0.239219 12 6 0 0.771841 0.705482 1.471807 13 1 0 0.315283 1.246125 2.297533 14 6 0 0.771882 -0.705634 1.471757 15 1 0 0.315366 -1.246374 2.297442 16 6 0 1.079807 -1.365648 0.295494 17 1 0 0.935053 -2.443313 0.239039 18 6 0 2.082600 -0.778853 -0.676200 19 1 0 1.909621 -1.173267 -1.686521 20 1 0 3.081317 -1.137621 -0.391505 21 6 0 2.082431 0.778994 -0.676233 22 1 0 1.909192 1.173320 -1.686544 23 1 0 3.081126 1.137990 -0.391742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282042 1.0116685 0.9432042 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 650.1581276071 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000263 -0.008545 0.000096 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) = -500.490149132 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492484 0.000003041 0.000082017 2 6 0.000658407 -0.001228561 0.000481604 3 6 0.000676138 0.001222552 0.000498315 4 1 -0.000191673 0.000000219 -0.000208415 5 1 -0.000238137 0.000254641 -0.000521292 6 1 -0.000241046 -0.000255467 -0.000527310 7 1 -0.000063390 0.000000625 -0.000240710 8 8 -0.000633331 -0.000158697 0.000094707 9 8 -0.000615018 0.000155859 0.000093962 10 6 -0.000536828 0.000002966 -0.000942571 11 1 0.000223227 0.000047041 0.000262809 12 6 0.000391565 -0.000462700 0.000602664 13 1 0.000031857 -0.000000617 0.000052672 14 6 0.000395800 0.000455679 0.000585777 15 1 0.000030664 0.000000511 0.000053012 16 6 -0.000535870 0.000009140 -0.000927450 17 1 0.000217668 -0.000045690 0.000259677 18 6 0.000496770 -0.000109992 0.000202217 19 1 -0.000090480 0.000020396 0.000022655 20 1 0.000050564 -0.000022449 -0.000074691 21 6 0.000506874 0.000108803 0.000203292 22 1 -0.000090878 -0.000018736 0.000022750 23 1 0.000049599 0.000021435 -0.000075690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228561 RMS 0.000400375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851050 RMS 0.000235692 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 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35266 0.35278 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41536 0.41740 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56209 0.56208 0.17469 -0.17452 -0.15440 D29 R5 D61 D45 D52 1 0.15425 -0.12449 -0.11767 0.11759 -0.11193 RFO step: Lambda0=7.333482951D-06 Lambda=-1.89443958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396677 RMS(Int)= 0.00047490 Iteration 2 RMS(Cart)= 0.00056927 RMS(Int)= 0.00011881 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R2 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R3 2.69058 0.00007 0.00000 -0.00015 -0.00016 2.69042 R4 2.69054 0.00008 0.00000 0.00011 0.00009 2.69063 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R7 2.62504 0.00071 0.00000 0.00053 0.00053 2.62557 R8 4.34236 0.00050 0.00000 0.02288 0.02288 4.36524 R9 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 R10 2.62498 0.00072 0.00000 0.00096 0.00098 2.62595 R11 4.34218 0.00051 0.00000 0.01978 0.01977 4.36195 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 2.61437 0.00052 0.00000 -0.00026 -0.00028 2.61410 R14 2.86223 0.00019 0.00000 0.00070 0.00073 2.86296 R15 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R16 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R17 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R18 2.61441 0.00050 0.00000 -0.00047 -0.00049 2.61392 R19 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R20 2.86224 0.00018 0.00000 0.00057 0.00060 2.86284 R21 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R22 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R23 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R24 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R25 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91690 0.00009 0.00000 -0.00169 -0.00152 1.91538 A3 1.91693 0.00009 0.00000 -0.00191 -0.00175 1.91518 A4 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A5 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22342 -0.00006 0.00000 -0.00569 -0.00562 2.21780 A8 1.90689 -0.00029 0.00000 0.00044 0.00023 1.90711 A9 1.86880 -0.00012 0.00000 -0.00160 -0.00159 1.86722 A10 2.01374 0.00004 0.00000 0.00374 0.00386 2.01760 A11 1.54362 -0.00001 0.00000 0.00303 0.00299 1.54661 A12 1.80756 0.00078 0.00000 0.00149 0.00161 1.80917 A13 2.22349 -0.00006 0.00000 -0.00632 -0.00626 2.21723 A14 1.90692 -0.00029 0.00000 0.00015 -0.00006 1.90686 A15 1.86873 -0.00012 0.00000 -0.00071 -0.00071 1.86802 A16 2.01378 0.00005 0.00000 0.00342 0.00352 2.01730 A17 1.54348 -0.00001 0.00000 0.00422 0.00418 1.54767 A18 1.80752 0.00079 0.00000 0.00158 0.00170 1.80922 A19 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 A20 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 A21 1.72877 -0.00001 0.00000 0.00572 0.00574 1.73451 A22 1.70796 0.00034 0.00000 0.00010 0.00013 1.70809 A23 1.64028 -0.00002 0.00000 -0.00065 -0.00069 1.63959 A24 2.07908 -0.00001 0.00000 -0.00181 -0.00184 2.07724 A25 2.02441 0.00000 0.00000 -0.00028 -0.00025 2.02416 A26 2.10368 -0.00013 0.00000 0.00001 0.00000 2.10369 A27 2.09642 0.00003 0.00000 0.00040 0.00039 2.09681 A28 2.06817 -0.00001 0.00000 0.00054 0.00056 2.06873 A29 2.09117 -0.00003 0.00000 -0.00043 -0.00044 2.09072 A30 2.09118 -0.00003 0.00000 -0.00050 -0.00051 2.09067 A31 2.06815 0.00000 0.00000 0.00076 0.00078 2.06893 A32 2.09644 0.00003 0.00000 0.00030 0.00029 2.09672 A33 1.70791 0.00034 0.00000 -0.00061 -0.00058 1.70734 A34 1.72894 -0.00002 0.00000 0.00566 0.00567 1.73461 A35 1.64030 -0.00002 0.00000 -0.00137 -0.00141 1.63889 A36 2.07908 -0.00001 0.00000 -0.00171 -0.00175 2.07733 A37 2.10364 -0.00012 0.00000 0.00045 0.00044 2.10408 A38 2.02440 0.00000 0.00000 -0.00019 -0.00016 2.02424 A39 1.92490 -0.00007 0.00000 -0.00137 -0.00137 1.92353 A40 1.88501 0.00006 0.00000 0.00089 0.00089 1.88590 A41 1.96856 0.00001 0.00000 0.00043 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00009 -0.00009 1.83814 A43 1.93808 0.00002 0.00000 -0.00104 -0.00103 1.93705 A44 1.90354 -0.00002 0.00000 0.00125 0.00124 1.90478 A45 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A46 1.92491 -0.00007 0.00000 -0.00135 -0.00135 1.92356 A47 1.88502 0.00007 0.00000 0.00075 0.00076 1.88578 A48 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93700 A49 1.90354 -0.00002 0.00000 0.00130 0.00130 1.90483 A50 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 D1 2.00427 0.00016 0.00000 0.06450 0.06440 2.06867 D2 -2.16409 0.00022 0.00000 0.06429 0.06439 -2.09970 D3 -0.08212 0.00009 0.00000 0.06685 0.06684 -0.01528 D4 -2.00418 -0.00016 0.00000 -0.06520 -0.06510 -2.06929 D5 2.16416 -0.00022 0.00000 -0.06485 -0.06494 2.09922 D6 0.08219 -0.00009 0.00000 -0.06741 -0.06740 0.01479 D7 -0.00016 0.00000 0.00000 0.00150 0.00150 0.00134 D8 2.56536 -0.00058 0.00000 -0.00214 -0.00218 2.56318 D9 -1.77108 0.00014 0.00000 -0.00060 -0.00059 -1.77167 D10 -2.56541 0.00058 0.00000 0.00271 0.00274 -2.56267 D11 0.00012 0.00000 0.00000 -0.00094 -0.00094 -0.00082 D12 1.94686 0.00071 0.00000 0.00061 0.00065 1.94751 D13 1.77096 -0.00013 0.00000 0.00157 0.00155 1.77252 D14 -1.94670 -0.00071 0.00000 -0.00208 -0.00212 -1.94882 D15 0.00005 0.00000 0.00000 -0.00053 -0.00053 -0.00048 D16 -0.05143 0.00006 0.00000 0.04269 0.04269 -0.00875 D17 -2.69326 0.00058 0.00000 0.04704 0.04709 -2.64617 D18 1.93550 0.00019 0.00000 0.04178 0.04176 1.97727 D19 0.99290 -0.00011 0.00000 0.00027 0.00023 0.99314 D20 3.10997 -0.00003 0.00000 -0.00022 -0.00028 3.10969 D21 -1.12901 -0.00003 0.00000 0.00019 0.00017 -1.12885 D22 -3.04159 -0.00020 0.00000 -0.00501 -0.00499 -3.04658 D23 -0.92452 -0.00012 0.00000 -0.00550 -0.00550 -0.93002 D24 1.11968 -0.00012 0.00000 -0.00508 -0.00506 1.11463 D25 -1.02130 -0.00009 0.00000 -0.00024 -0.00010 -1.02139 D26 1.09577 -0.00001 0.00000 -0.00073 -0.00061 1.09516 D27 3.13997 -0.00001 0.00000 -0.00032 -0.00016 3.13981 D28 0.05125 -0.00006 0.00000 -0.04120 -0.04120 0.01005 D29 2.69333 -0.00058 0.00000 -0.04778 -0.04784 2.64549 D30 -1.93560 -0.00018 0.00000 -0.04122 -0.04120 -1.97681 D31 -3.11004 0.00003 0.00000 0.00102 0.00108 -3.10896 D32 -0.99300 0.00011 0.00000 0.00064 0.00068 -0.99232 D33 1.12897 0.00003 0.00000 0.00054 0.00057 1.12953 D34 0.92445 0.00012 0.00000 0.00636 0.00636 0.93080 D35 3.04148 0.00020 0.00000 0.00598 0.00596 3.04744 D36 -1.11973 0.00012 0.00000 0.00587 0.00584 -1.11389 D37 -1.09584 0.00001 0.00000 0.00162 0.00149 -1.09435 D38 1.02120 0.00009 0.00000 0.00124 0.00109 1.02229 D39 -3.14002 0.00001 0.00000 0.00113 0.00098 -3.13904 D40 -1.74572 -0.00005 0.00000 -0.00084 -0.00087 -1.74659 D41 1.14602 -0.00008 0.00000 0.00139 0.00135 1.14738 D42 0.08674 0.00014 0.00000 0.00545 0.00545 0.09219 D43 2.97849 0.00011 0.00000 0.00769 0.00767 2.98615 D44 2.80316 -0.00020 0.00000 -0.00014 -0.00013 2.80303 D45 -0.58828 -0.00023 0.00000 0.00209 0.00209 -0.58620 D46 -1.21503 -0.00014 0.00000 -0.00112 -0.00113 -1.21616 D47 0.96297 -0.00016 0.00000 -0.00326 -0.00327 0.95970 D48 2.96324 -0.00016 0.00000 -0.00353 -0.00353 2.95970 D49 -2.99676 -0.00012 0.00000 -0.00718 -0.00719 -3.00395 D50 -0.81875 -0.00014 0.00000 -0.00933 -0.00933 -0.82809 D51 1.18151 -0.00014 0.00000 -0.00959 -0.00959 1.17192 D52 0.55731 0.00022 0.00000 -0.00140 -0.00140 0.55591 D53 2.73531 0.00020 0.00000 -0.00354 -0.00354 2.73177 D54 -1.54761 0.00020 0.00000 -0.00380 -0.00380 -1.55141 D55 -2.89252 0.00002 0.00000 -0.00235 -0.00233 -2.89486 D56 0.00003 0.00000 0.00000 0.00022 0.00022 0.00025 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 2.89254 -0.00002 0.00000 0.00256 0.00255 2.89509 D59 -1.14596 0.00008 0.00000 -0.00121 -0.00117 -1.14713 D60 -2.97859 -0.00011 0.00000 -0.00703 -0.00701 -2.98560 D61 0.58833 0.00023 0.00000 -0.00310 -0.00310 0.58523 D62 1.74582 0.00005 0.00000 0.00125 0.00127 1.74709 D63 -0.08681 -0.00014 0.00000 -0.00457 -0.00456 -0.09138 D64 -2.80308 0.00020 0.00000 -0.00065 -0.00066 -2.80373 D65 -0.96330 0.00017 0.00000 0.00430 0.00431 -0.95899 D66 -2.96356 0.00016 0.00000 0.00464 0.00464 -2.95892 D67 1.21471 0.00014 0.00000 0.00220 0.00222 1.21693 D68 -2.73558 -0.00020 0.00000 0.00577 0.00577 -2.72981 D69 1.54734 -0.00020 0.00000 0.00611 0.00611 1.55344 D70 -0.55758 -0.00022 0.00000 0.00367 0.00368 -0.55389 D71 0.81863 0.00014 0.00000 0.00994 0.00994 0.82857 D72 -1.18164 0.00013 0.00000 0.01028 0.01028 -1.17136 D73 2.99664 0.00011 0.00000 0.00784 0.00785 3.00449 D74 0.00018 0.00000 0.00000 -0.00136 -0.00136 -0.00119 D75 -2.17063 0.00007 0.00000 0.00094 0.00094 -2.16969 D76 2.09447 0.00007 0.00000 0.00075 0.00075 2.09522 D77 2.17098 -0.00007 0.00000 -0.00365 -0.00365 2.16733 D78 0.00017 0.00000 0.00000 -0.00135 -0.00135 -0.00118 D79 -2.01791 0.00000 0.00000 -0.00154 -0.00154 -2.01945 D80 -2.09411 -0.00007 0.00000 -0.00361 -0.00361 -2.09771 D81 2.01827 0.00000 0.00000 -0.00131 -0.00131 2.01696 D82 0.00019 0.00000 0.00000 -0.00150 -0.00150 -0.00131 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178934 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.481331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517584 -0.000576 0.222846 2 6 0 -0.708496 -0.690825 -0.942472 3 6 0 -0.708398 0.691486 -0.941442 4 1 0 -2.548384 -0.001155 1.319470 5 1 0 -0.351624 -1.341773 -1.728000 6 1 0 -0.352317 1.343082 -1.726841 7 1 0 -3.540078 -0.000694 -0.185094 8 8 0 -1.815873 1.149296 -0.237963 9 8 0 -1.815200 -1.149785 -0.238927 10 6 0 1.078134 1.366413 0.355007 11 1 0 0.940428 2.445109 0.299169 12 6 0 0.728521 0.704659 1.518377 13 1 0 0.243759 1.244011 2.328729 14 6 0 0.729552 -0.706830 1.517398 15 1 0 0.245568 -1.247966 2.327035 16 6 0 1.080353 -1.366657 0.353406 17 1 0 0.943725 -2.445401 0.295964 18 6 0 2.114812 -0.777886 -0.583777 19 1 0 1.973297 -1.170235 -1.599821 20 1 0 3.103950 -1.138019 -0.268699 21 6 0 2.114205 0.780339 -0.582188 22 1 0 1.973579 1.174595 -1.597606 23 1 0 3.102618 1.140648 -0.265090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259914 0.000000 3 C 2.260016 1.382312 0.000000 4 H 1.097056 2.996199 2.996168 0.000000 5 H 3.208737 1.080807 2.209096 3.988744 0.000000 6 H 3.208595 2.208819 1.080843 3.988696 2.684855 7 H 1.100867 3.011272 3.011576 1.801990 3.787518 8 O 1.423709 2.260235 1.389595 2.070195 3.251101 9 O 1.423819 1.389393 2.260270 2.070147 2.096724 10 C 3.849066 3.017901 2.308246 3.994003 3.703700 11 H 4.236159 3.754291 2.707939 4.381441 4.485452 12 C 3.565523 3.173038 2.848792 3.357952 3.986672 13 H 3.689005 3.918053 3.450494 3.219488 4.847454 14 C 3.566308 2.849420 3.173150 3.358871 3.479181 15 H 3.690339 3.451132 3.918478 3.221163 4.099847 16 C 3.850763 2.309984 3.018645 3.995698 2.526545 17 H 4.238300 2.709630 3.755096 4.383689 2.644306 18 C 4.765915 2.847333 3.202732 5.096180 2.776782 19 H 4.985804 2.802491 3.330309 5.507686 2.334762 20 H 5.756479 3.897268 4.281784 5.980269 3.756603 21 C 4.765646 3.203400 2.846761 5.095760 3.449139 22 H 4.986544 3.332044 2.803024 5.508164 3.428655 23 H 5.755619 4.282257 3.896542 5.978994 4.498256 6 7 8 9 10 6 H 0.000000 7 H 3.787419 0.000000 8 O 2.096737 2.073199 0.000000 9 O 3.250893 2.073286 2.299082 0.000000 10 C 2.526030 4.846501 2.962099 3.880127 0.000000 11 H 2.643930 5.127513 3.092707 4.561392 1.088883 12 C 3.479545 4.649760 3.123519 3.605218 1.383320 13 H 4.100338 4.710204 3.292258 4.069697 2.146332 14 C 3.987187 4.650467 3.606339 3.123563 2.402289 15 H 4.848186 4.711432 4.071317 3.292501 3.378911 16 C 3.704411 4.848115 3.881734 2.963464 2.733071 17 H 4.485986 5.129572 4.563147 3.094575 3.814640 18 C 3.448453 5.721954 4.391344 3.962603 2.560085 19 H 3.426570 5.810903 4.646794 4.025563 3.325245 20 H 4.497536 6.741188 5.425626 4.919254 3.281024 21 C 2.776804 5.721767 3.962339 4.391290 1.515012 22 H 2.335569 5.811791 4.026067 4.647967 2.156691 23 H 3.756896 6.740510 4.918574 5.425099 2.129326 11 12 13 14 15 11 H 0.000000 12 C 2.135541 0.000000 13 H 2.459085 1.087459 0.000000 14 C 3.385745 1.411490 2.167956 0.000000 15 H 4.270114 2.167930 2.491979 1.087466 0.000000 16 C 3.814719 2.402352 3.378961 1.383224 2.146197 17 H 4.890512 3.385777 4.270112 2.135510 2.458968 18 C 3.542099 2.922122 4.008940 2.517724 3.491114 19 H 4.212326 3.845498 4.924774 3.388023 4.290837 20 H 4.223992 3.497395 4.538876 3.002305 3.862677 21 C 2.219460 2.517582 3.490988 2.921848 4.008666 22 H 2.505866 3.388268 4.291061 3.845857 4.925204 23 H 2.587484 3.001196 3.861562 3.495981 4.537326 16 17 18 19 20 16 C 0.000000 17 H 1.088878 0.000000 18 C 1.514949 2.219458 0.000000 19 H 2.156624 2.506006 1.098321 0.000000 20 H 2.129375 2.587405 1.098802 1.746797 0.000000 21 C 2.560035 3.542114 1.558226 2.204580 2.181277 22 H 3.325998 4.213143 2.204536 2.344831 2.896881 23 H 3.280041 4.223191 2.181305 2.897766 2.278670 21 22 23 21 C 0.000000 22 H 1.098311 0.000000 23 H 1.098787 1.746849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507103 -0.000328 0.327097 2 6 0 -0.753286 -0.690888 -0.919686 3 6 0 -0.753037 0.691424 -0.918859 4 1 0 -2.487689 -0.000752 1.423981 5 1 0 -0.432783 -1.341974 -1.720629 6 1 0 -0.433220 1.342881 -1.719823 7 1 0 -3.547193 -0.000420 -0.033627 8 8 0 -1.827127 1.149422 -0.165504 9 8 0 -1.826671 -1.149660 -0.166170 10 6 0 1.090999 1.366384 0.294384 11 1 0 0.950964 2.445084 0.244751 12 6 0 0.794939 0.704822 1.472627 13 1 0 0.347807 1.244326 2.304237 14 6 0 0.795817 -0.706667 1.471804 15 1 0 0.349349 -1.247652 2.302817 16 6 0 1.092937 -1.366686 0.293073 17 1 0 0.953743 -2.445427 0.242098 18 6 0 2.083471 -0.778130 -0.690550 19 1 0 1.895581 -1.170609 -1.698997 20 1 0 3.085964 -1.138300 -0.421013 21 6 0 2.083055 0.780096 -0.689157 22 1 0 1.896140 1.174221 -1.697133 23 1 0 3.084970 1.140367 -0.417673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294136 1.0021341 0.9342845 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 648.8483642279 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000262 -0.002196 -0.000102 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) = -500.490276808 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000013144 -0.000010769 0.000306363 2 6 -0.000056243 0.000198887 -0.000065460 3 6 -0.000127693 -0.000197423 -0.000109853 4 1 -0.000162811 0.000000546 -0.000376650 5 1 0.000042538 -0.000071214 0.000098361 6 1 0.000053872 0.000073801 0.000111195 7 1 0.000007662 -0.000000950 -0.000180987 8 8 0.000078194 -0.000155027 0.000189205 9 8 0.000031242 0.000162394 0.000186908 10 6 0.000067810 0.000017359 0.000108194 11 1 -0.000007843 -0.000014130 -0.000037959 12 6 0.000114196 0.000072134 -0.000113232 13 1 -0.000007423 0.000015735 -0.000027145 14 6 0.000113976 -0.000061014 -0.000084432 15 1 -0.000003323 -0.000016253 -0.000026084 16 6 0.000038864 -0.000029009 0.000072642 17 1 0.000002611 0.000011404 -0.000031320 18 6 -0.000056932 0.000081709 -0.000034744 19 1 0.000024502 0.000015206 0.000010207 20 1 -0.000043195 0.000015329 0.000015742 21 6 -0.000081401 -0.000078052 -0.000037344 22 1 0.000025084 -0.000015213 0.000009158 23 1 -0.000040545 -0.000015452 0.000017235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376650 RMS 0.000100057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371532 RMS 0.000069876 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 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 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35266 0.35278 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39112 Eigenvalues --- 0.41535 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56195 0.56174 0.17447 -0.17428 -0.15276 D29 R5 D61 D45 D52 1 0.15272 -0.12459 -0.11763 0.11758 -0.11190 RFO step: Lambda0=2.226350237D-07 Lambda=-1.58087537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03985532 RMS(Int)= 0.00178407 Iteration 2 RMS(Cart)= 0.00215280 RMS(Int)= 0.00050572 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00050572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R2 2.08034 0.00006 0.00000 0.00404 0.00404 2.08438 R3 2.69042 -0.00011 0.00000 -0.00173 -0.00185 2.68857 R4 2.69063 -0.00012 0.00000 -0.00372 -0.00378 2.68685 R5 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R6 2.04243 -0.00001 0.00000 0.00086 0.00086 2.04329 R7 2.62557 0.00006 0.00000 0.00179 0.00188 2.62745 R8 4.36524 0.00002 0.00000 -0.01715 -0.01718 4.34805 R9 2.04250 -0.00002 0.00000 0.00025 0.00025 2.04275 R10 2.62595 0.00004 0.00000 -0.00172 -0.00174 2.62421 R11 4.36195 0.00003 0.00000 0.01117 0.01113 4.37308 R12 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R13 2.61410 -0.00016 0.00000 -0.00081 -0.00089 2.61321 R14 2.86296 -0.00006 0.00000 -0.00069 -0.00058 2.86238 R15 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05472 R16 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R17 2.05501 -0.00001 0.00000 -0.00040 -0.00040 2.05461 R18 2.61392 -0.00014 0.00000 0.00080 0.00072 2.61464 R19 2.05768 -0.00001 0.00000 0.00013 0.00013 2.05781 R20 2.86284 -0.00005 0.00000 0.00041 0.00053 2.86337 R21 2.07553 -0.00002 0.00000 0.00000 0.00000 2.07553 R22 2.07643 -0.00004 0.00000 -0.00029 -0.00029 2.07614 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07551 -0.00002 0.00000 0.00017 0.00017 2.07567 R25 2.07641 -0.00004 0.00000 -0.00005 -0.00005 2.07635 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A2 1.91538 0.00006 0.00000 -0.00297 -0.00225 1.91313 A3 1.91518 0.00006 0.00000 -0.00104 -0.00033 1.91485 A4 1.91552 -0.00001 0.00000 0.00205 0.00270 1.91821 A5 1.91551 -0.00001 0.00000 0.00212 0.00277 1.91827 A6 1.87945 -0.00010 0.00000 0.00053 -0.00221 1.87724 A7 2.21780 0.00008 0.00000 -0.00172 -0.00149 2.21631 A8 1.90711 -0.00006 0.00000 -0.00190 -0.00276 1.90435 A9 1.86722 0.00000 0.00000 0.00368 0.00368 1.87090 A10 2.01760 -0.00004 0.00000 0.00271 0.00318 2.02078 A11 1.54661 -0.00014 0.00000 0.00384 0.00373 1.55034 A12 1.80917 0.00018 0.00000 -0.00651 -0.00595 1.80322 A13 2.21723 0.00009 0.00000 0.00340 0.00361 2.22084 A14 1.90686 -0.00005 0.00000 0.00046 -0.00050 1.90636 A15 1.86802 0.00000 0.00000 -0.00348 -0.00345 1.86457 A16 2.01730 -0.00004 0.00000 0.00547 0.00591 2.02321 A17 1.54767 -0.00014 0.00000 -0.00577 -0.00587 1.54180 A18 1.80922 0.00017 0.00000 -0.00721 -0.00668 1.80254 A19 1.86563 0.00011 0.00000 0.00153 -0.00208 1.86355 A20 1.86559 0.00010 0.00000 0.00188 -0.00148 1.86411 A21 1.73451 0.00000 0.00000 0.00188 0.00191 1.73642 A22 1.70809 0.00006 0.00000 -0.00630 -0.00617 1.70192 A23 1.63959 -0.00007 0.00000 -0.00088 -0.00105 1.63855 A24 2.07724 0.00002 0.00000 0.00035 0.00024 2.07748 A25 2.02416 0.00000 0.00000 -0.00050 -0.00035 2.02381 A26 2.10369 -0.00002 0.00000 0.00245 0.00240 2.10609 A27 2.09681 -0.00003 0.00000 0.00000 -0.00004 2.09677 A28 2.06873 0.00001 0.00000 0.00074 0.00083 2.06956 A29 2.09072 0.00002 0.00000 0.00025 0.00019 2.09091 A30 2.09067 0.00002 0.00000 0.00070 0.00065 2.09132 A31 2.06893 0.00000 0.00000 -0.00106 -0.00098 2.06795 A32 2.09672 -0.00003 0.00000 0.00080 0.00076 2.09748 A33 1.70734 0.00006 0.00000 0.00031 0.00044 1.70778 A34 1.73461 0.00000 0.00000 0.00153 0.00156 1.73617 A35 1.63889 -0.00007 0.00000 0.00526 0.00509 1.64398 A36 2.07733 0.00002 0.00000 -0.00053 -0.00064 2.07670 A37 2.10408 -0.00002 0.00000 -0.00107 -0.00112 2.10296 A38 2.02424 0.00000 0.00000 -0.00134 -0.00120 2.02305 A39 1.92353 0.00002 0.00000 -0.00009 -0.00007 1.92346 A40 1.88590 -0.00002 0.00000 -0.00055 -0.00054 1.88537 A41 1.96898 0.00001 0.00000 0.00001 -0.00005 1.96893 A42 1.83814 0.00000 0.00000 0.00040 0.00039 1.83853 A43 1.93705 -0.00001 0.00000 -0.00029 -0.00025 1.93680 A44 1.90478 0.00000 0.00000 0.00055 0.00054 1.90532 A45 1.96898 0.00002 0.00000 0.00002 -0.00005 1.96893 A46 1.92356 0.00002 0.00000 -0.00034 -0.00032 1.92324 A47 1.88578 -0.00003 0.00000 0.00063 0.00065 1.88643 A48 1.93700 -0.00001 0.00000 0.00017 0.00022 1.93722 A49 1.90483 0.00000 0.00000 0.00007 0.00006 1.90490 A50 1.83825 0.00001 0.00000 -0.00057 -0.00058 1.83767 D1 2.06867 0.00016 0.00000 0.13832 0.13790 2.20657 D2 -2.09970 0.00019 0.00000 0.13691 0.13730 -1.96240 D3 -0.01528 0.00011 0.00000 0.14095 0.14086 0.12558 D4 -2.06929 -0.00016 0.00000 -0.13263 -0.13220 -2.20148 D5 2.09922 -0.00019 0.00000 -0.13249 -0.13287 1.96635 D6 0.01479 -0.00010 0.00000 -0.13649 -0.13639 -0.12160 D7 0.00134 -0.00001 0.00000 -0.01218 -0.01218 -0.01084 D8 2.56318 -0.00003 0.00000 0.00672 0.00654 2.56972 D9 -1.77167 0.00014 0.00000 -0.00315 -0.00312 -1.77479 D10 -2.56267 0.00003 0.00000 -0.01138 -0.01117 -2.57384 D11 -0.00082 0.00001 0.00000 0.00753 0.00755 0.00672 D12 1.94751 0.00018 0.00000 -0.00234 -0.00211 1.94540 D13 1.77252 -0.00015 0.00000 -0.00479 -0.00481 1.76770 D14 -1.94882 -0.00017 0.00000 0.01412 0.01390 -1.93492 D15 -0.00048 0.00000 0.00000 0.00425 0.00424 0.00376 D16 -0.00875 0.00006 0.00000 0.08075 0.08066 0.07192 D17 -2.64617 0.00005 0.00000 0.08286 0.08298 -2.56319 D18 1.97727 0.00013 0.00000 0.08096 0.08081 2.05808 D19 0.99314 -0.00003 0.00000 -0.00212 -0.00229 0.99085 D20 3.10969 0.00000 0.00000 -0.00219 -0.00242 3.10727 D21 -1.12885 -0.00001 0.00000 -0.00215 -0.00226 -1.13111 D22 -3.04658 0.00001 0.00000 -0.00176 -0.00168 -3.04826 D23 -0.93002 0.00004 0.00000 -0.00182 -0.00182 -0.93184 D24 1.11463 0.00003 0.00000 -0.00179 -0.00166 1.11297 D25 -1.02139 -0.00005 0.00000 0.00144 0.00200 -1.01939 D26 1.09516 -0.00001 0.00000 0.00137 0.00187 1.09703 D27 3.13981 -0.00002 0.00000 0.00141 0.00203 -3.14135 D28 0.01005 -0.00007 0.00000 -0.09265 -0.09253 -0.08248 D29 2.64549 -0.00005 0.00000 -0.07668 -0.07672 2.56877 D30 -1.97681 -0.00013 0.00000 -0.08534 -0.08515 -2.06196 D31 -3.10896 0.00000 0.00000 -0.00424 -0.00400 -3.11296 D32 -0.99232 0.00003 0.00000 -0.00513 -0.00496 -0.99728 D33 1.12953 0.00001 0.00000 -0.00385 -0.00373 1.12581 D34 0.93080 -0.00004 0.00000 -0.00497 -0.00497 0.92584 D35 3.04744 -0.00001 0.00000 -0.00586 -0.00593 3.04151 D36 -1.11389 -0.00003 0.00000 -0.00458 -0.00469 -1.11858 D37 -1.09435 0.00002 0.00000 -0.00846 -0.00898 -1.10333 D38 1.02229 0.00005 0.00000 -0.00934 -0.00994 1.01234 D39 -3.13904 0.00003 0.00000 -0.00806 -0.00871 3.13544 D40 -1.74659 -0.00003 0.00000 -0.00342 -0.00352 -1.75011 D41 1.14738 -0.00004 0.00000 0.00108 0.00092 1.14830 D42 0.09219 0.00001 0.00000 -0.00496 -0.00497 0.08722 D43 2.98615 0.00000 0.00000 -0.00046 -0.00053 2.98563 D44 2.80303 0.00002 0.00000 0.00094 0.00099 2.80402 D45 -0.58620 0.00000 0.00000 0.00544 0.00544 -0.58076 D46 -1.21616 -0.00003 0.00000 -0.00238 -0.00244 -1.21861 D47 0.95970 -0.00002 0.00000 -0.00240 -0.00243 0.95727 D48 2.95970 -0.00002 0.00000 -0.00291 -0.00293 2.95677 D49 -3.00395 0.00001 0.00000 -0.00396 -0.00400 -3.00795 D50 -0.82809 0.00002 0.00000 -0.00398 -0.00399 -0.83207 D51 1.17192 0.00002 0.00000 -0.00449 -0.00449 1.16743 D52 0.55591 0.00000 0.00000 -0.00986 -0.00990 0.54601 D53 2.73177 0.00001 0.00000 -0.00988 -0.00989 2.72188 D54 -1.55141 0.00001 0.00000 -0.01039 -0.01039 -1.56180 D55 -2.89486 0.00002 0.00000 -0.00446 -0.00442 -2.89927 D56 0.00025 0.00000 0.00000 -0.00237 -0.00237 -0.00212 D57 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D58 2.89509 -0.00002 0.00000 0.00208 0.00203 2.89712 D59 -1.14713 0.00005 0.00000 -0.00276 -0.00262 -1.14975 D60 -2.98560 0.00000 0.00000 -0.00460 -0.00454 -2.99014 D61 0.58523 0.00000 0.00000 0.00341 0.00342 0.58865 D62 1.74709 0.00003 0.00000 -0.00067 -0.00058 1.74651 D63 -0.09138 -0.00001 0.00000 -0.00251 -0.00250 -0.09388 D64 -2.80373 -0.00002 0.00000 0.00550 0.00546 -2.79827 D65 -0.95899 0.00002 0.00000 -0.00423 -0.00420 -0.96319 D66 -2.95892 0.00001 0.00000 -0.00435 -0.00433 -2.96325 D67 1.21693 0.00002 0.00000 -0.00468 -0.00461 1.21231 D68 -2.72981 -0.00001 0.00000 -0.00764 -0.00763 -2.73745 D69 1.55344 -0.00001 0.00000 -0.00776 -0.00776 1.54568 D70 -0.55389 0.00000 0.00000 -0.00808 -0.00805 -0.56195 D71 0.82857 -0.00002 0.00000 -0.00005 -0.00004 0.82853 D72 -1.17136 -0.00002 0.00000 -0.00016 -0.00017 -1.17152 D73 3.00449 -0.00001 0.00000 -0.00049 -0.00046 3.00403 D74 -0.00119 0.00000 0.00000 0.01053 0.01053 0.00935 D75 -2.16969 -0.00003 0.00000 0.01083 0.01082 -2.15887 D76 2.09522 -0.00002 0.00000 0.01139 0.01136 2.10658 D77 2.16733 0.00003 0.00000 0.01020 0.01021 2.17754 D78 -0.00118 0.00000 0.00000 0.01050 0.01050 0.00932 D79 -2.01945 0.00000 0.00000 0.01105 0.01104 -2.00841 D80 -2.09771 0.00003 0.00000 0.01084 0.01086 -2.08685 D81 2.01696 0.00000 0.00000 0.01114 0.01115 2.02811 D82 -0.00131 0.00000 0.00000 0.01169 0.01169 0.01038 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302730 0.001800 NO RMS Displacement 0.039740 0.001200 NO Predicted change in Energy=-9.138108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554410 -0.004982 0.196916 2 6 0 -0.709885 -0.690123 -0.910422 3 6 0 -0.715068 0.692166 -0.909299 4 1 0 -2.708582 -0.007815 1.281729 5 1 0 -0.366648 -1.338691 -1.704575 6 1 0 -0.369427 1.348332 -1.695740 7 1 0 -3.526589 -0.003996 -0.324131 8 8 0 -1.803896 1.144783 -0.175810 9 8 0 -1.802308 -1.150027 -0.183597 10 6 0 1.098425 1.368042 0.359421 11 1 0 0.962778 2.447140 0.305899 12 6 0 0.760045 0.706176 1.525485 13 1 0 0.289703 1.246813 2.343244 14 6 0 0.756751 -0.705119 1.524050 15 1 0 0.284042 -1.245578 2.340488 16 6 0 1.090044 -1.364590 0.354272 17 1 0 0.953419 -2.443539 0.299451 18 6 0 2.117017 -0.778223 -0.593051 19 1 0 1.966795 -1.172858 -1.606957 20 1 0 3.108257 -1.138163 -0.284978 21 6 0 2.116528 0.779687 -0.595378 22 1 0 1.956623 1.171654 -1.608922 23 1 0 3.110932 1.140746 -0.298614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257850 0.000000 3 C 2.256747 1.382300 0.000000 4 H 1.095717 3.043987 3.043793 0.000000 5 H 3.190729 1.081264 2.208674 4.021678 0.000000 6 H 3.191827 2.210868 1.080977 4.021953 2.687040 7 H 1.103006 2.957757 2.954947 1.802203 3.697602 8 O 1.422729 2.259070 1.388674 2.066726 3.251223 9 O 1.421821 1.390386 2.258852 2.067162 2.100021 10 C 3.905740 3.019691 2.314134 4.151739 3.705796 11 H 4.288985 3.757614 2.715108 4.523045 4.487973 12 C 3.640941 3.169225 2.846810 3.549728 3.985499 13 H 3.776598 3.916278 3.449091 3.419154 4.847728 14 C 3.635280 2.842164 3.168571 3.543089 3.476702 15 H 3.767067 3.444537 3.913334 3.407173 4.098122 16 C 3.892986 2.300891 3.014180 4.138910 2.522196 17 H 4.273399 2.702746 3.752009 4.506425 2.641852 18 C 4.800436 2.846026 3.206675 5.233998 2.778165 19 H 5.005915 2.807634 3.340274 5.617916 2.341364 20 H 5.795008 3.894885 4.284588 6.129263 3.759046 21 C 4.802197 3.201282 2.850288 5.236924 3.447319 22 H 4.999494 3.326317 2.803090 5.613479 3.421778 23 H 5.801237 4.280775 3.900312 6.138682 4.496431 6 7 8 9 10 6 H 0.000000 7 H 3.698348 0.000000 8 O 2.099839 2.075901 0.000000 9 O 3.252926 2.075158 2.294824 0.000000 10 C 2.525602 4.872421 2.959693 3.879407 0.000000 11 H 2.643617 5.153583 3.095588 4.563433 1.088906 12 C 3.473379 4.722356 3.108146 3.596123 1.382850 13 H 4.093672 4.821150 3.277071 4.062792 2.145759 14 C 3.981455 4.717451 3.587279 3.108502 2.402311 15 H 4.842162 4.812757 4.050316 3.276125 3.379180 16 C 3.700345 4.860529 3.866888 2.949753 2.732650 17 H 4.484306 5.139133 4.550243 3.082295 3.814810 18 C 3.452617 5.702809 4.386981 3.958157 2.559529 19 H 3.438344 5.761002 4.651640 4.028972 3.328195 20 H 4.501910 6.731199 5.417841 4.911626 3.276544 21 C 2.777431 5.703727 3.959678 4.387555 1.514706 22 H 2.334365 5.753125 4.024430 4.642340 2.156258 23 H 3.756055 6.735560 4.916363 5.422251 2.129521 11 12 13 14 15 11 H 0.000000 12 C 2.135286 0.000000 13 H 2.458575 1.087309 0.000000 14 C 3.385716 1.411299 2.167775 0.000000 15 H 4.270410 2.167983 2.492398 1.087253 0.000000 16 C 3.814161 2.401813 3.378754 1.383607 2.146825 17 H 4.890693 3.385448 4.270399 2.135516 2.459474 18 C 3.541659 2.921131 4.007702 2.517496 3.490540 19 H 4.215620 3.846973 4.926615 3.389129 4.291767 20 H 4.219788 3.491913 4.532097 2.998281 3.857564 21 C 2.218972 2.518632 3.491560 2.923289 4.009864 22 H 2.506219 3.387178 4.289975 3.844149 4.923248 23 H 2.585859 3.007135 3.866523 3.503069 4.544305 16 17 18 19 20 16 C 0.000000 17 H 1.088946 0.000000 18 C 1.515229 2.218964 0.000000 19 H 2.156820 2.505185 1.098321 0.000000 20 H 2.129106 2.586289 1.098646 1.746931 0.000000 21 C 2.559966 3.541572 1.557912 2.204120 2.181290 22 H 3.322291 4.209267 2.204482 2.344534 2.900749 23 H 3.284350 4.226068 2.181055 2.893713 2.278951 21 22 23 21 C 0.000000 22 H 1.098399 0.000000 23 H 1.098759 1.746509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552360 0.002326 0.276044 2 6 0 -0.755016 -0.693029 -0.900359 3 6 0 -0.757118 0.689255 -0.906386 4 1 0 -2.663110 0.005536 1.366145 5 1 0 -0.445178 -1.346565 -1.704115 6 1 0 -0.441708 1.340467 -1.709474 7 1 0 -3.544559 0.002925 -0.205789 8 8 0 -1.814803 1.148319 -0.132448 9 8 0 -1.818561 -1.146499 -0.128081 10 6 0 1.107053 1.367395 0.285339 11 1 0 0.971745 2.446522 0.231532 12 6 0 0.814040 0.712451 1.467483 13 1 0 0.377904 1.258486 2.300472 14 6 0 0.807595 -0.698820 1.473690 15 1 0 0.366671 -1.233864 2.311206 16 6 0 1.092480 -1.365198 0.295069 17 1 0 0.951408 -2.444088 0.251486 18 6 0 2.082102 -0.786264 -0.695590 19 1 0 1.890660 -1.185833 -1.700579 20 1 0 3.084057 -1.146970 -0.425408 21 6 0 2.084937 0.771609 -0.706184 22 1 0 1.885560 1.158654 -1.714612 23 1 0 3.091185 1.131823 -0.451266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400288 0.9974721 0.9283728 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 648.5629072055 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002463 -0.000526 0.000949 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) = -500.490422626 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051857 0.000127944 0.000172829 2 6 -0.000221719 -0.000058512 -0.000758668 3 6 0.000471792 0.000042295 -0.000431318 4 1 0.000090491 -0.000018877 -0.000220610 5 1 0.000245472 0.000001518 0.000134453 6 1 0.000148760 -0.000030283 0.000031923 7 1 0.000224135 0.000022475 -0.000315551 8 8 -0.000440113 0.000419643 0.000783665 9 8 0.000067458 -0.000524864 0.000802098 10 6 -0.000108231 0.000102710 0.000004676 11 1 0.000013723 -0.000001097 0.000018525 12 6 0.000129380 0.000145707 -0.000013531 13 1 -0.000117746 -0.000001335 -0.000057815 14 6 0.000084564 -0.000224078 -0.000257787 15 1 -0.000152763 0.000007608 -0.000067085 16 6 0.000145056 -0.000001452 0.000276524 17 1 -0.000085028 0.000023864 -0.000043276 18 6 -0.000312930 0.000057441 -0.000076898 19 1 -0.000005755 0.000020765 0.000000720 20 1 0.000005544 -0.000021430 0.000037755 21 6 -0.000102406 -0.000091570 -0.000061224 22 1 -0.000010077 -0.000023313 0.000010354 23 1 -0.000017751 0.000024839 0.000030240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802098 RMS 0.000233950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588832 RMS 0.000111656 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 -0.00018 0.00030 0.00194 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18991 Eigenvalues --- 0.23389 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29605 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35266 0.35277 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41531 0.41664 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56185 0.56164 -0.17482 0.17470 -0.15265 D29 R5 D45 D61 D52 1 0.15212 -0.12435 0.11771 -0.11759 -0.11203 RFO step: Lambda0=3.425209397D-09 Lambda=-5.28366854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06117496 RMS(Int)= 0.02610767 Iteration 2 RMS(Cart)= 0.03505666 RMS(Int)= 0.00356244 Iteration 3 RMS(Cart)= 0.00172024 RMS(Int)= 0.00321113 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00321113 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00321113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07061 -0.00023 0.00000 -0.00660 -0.00660 2.06400 R2 2.08438 -0.00005 0.00000 0.00857 0.00857 2.09295 R3 2.68857 -0.00002 0.00000 -0.01109 -0.01112 2.67745 R4 2.68685 0.00016 0.00000 0.00208 0.00081 2.68766 R5 2.61217 0.00021 0.00000 0.00164 0.00130 2.61346 R6 2.04329 -0.00002 0.00000 -0.00071 -0.00071 2.04258 R7 2.62745 0.00030 0.00000 -0.00484 -0.00535 2.62210 R8 4.34805 -0.00028 0.00000 0.06509 0.06464 4.41269 R9 2.04275 0.00001 0.00000 0.00304 0.00304 2.04579 R10 2.62421 0.00059 0.00000 0.01789 0.01894 2.64315 R11 4.37308 -0.00028 0.00000 -0.10251 -0.10272 4.27036 R12 2.05773 0.00000 0.00000 0.00046 0.00046 2.05820 R13 2.61321 -0.00007 0.00000 0.00412 0.00377 2.61698 R14 2.86238 -0.00006 0.00000 0.00271 0.00346 2.86584 R15 2.05472 0.00001 0.00000 -0.00116 -0.00116 2.05355 R16 2.66697 0.00019 0.00000 -0.00040 -0.00110 2.66587 R17 2.05461 0.00001 0.00000 -0.00037 -0.00037 2.05424 R18 2.61464 -0.00024 0.00000 -0.00632 -0.00663 2.60801 R19 2.05781 -0.00001 0.00000 -0.00021 -0.00021 2.05760 R20 2.86337 -0.00014 0.00000 -0.00414 -0.00346 2.85991 R21 2.07553 -0.00001 0.00000 0.00044 0.00044 2.07597 R22 2.07614 0.00002 0.00000 0.00094 0.00094 2.07708 R23 2.94403 0.00001 0.00000 -0.00045 0.00138 2.94541 R24 2.07567 -0.00002 0.00000 -0.00012 -0.00012 2.07556 R25 2.07635 0.00000 0.00000 -0.00072 -0.00072 2.07563 A1 1.92162 0.00023 0.00000 0.00725 0.00698 1.92860 A2 1.91313 -0.00014 0.00000 0.00089 0.00583 1.91895 A3 1.91485 -0.00015 0.00000 -0.01175 -0.00679 1.90806 A4 1.91821 -0.00018 0.00000 0.00513 0.00887 1.92708 A5 1.91827 -0.00017 0.00000 0.00490 0.00874 1.92702 A6 1.87724 0.00041 0.00000 -0.00680 -0.02458 1.85266 A7 2.21631 0.00001 0.00000 0.01946 0.01951 2.23582 A8 1.90435 0.00009 0.00000 0.00308 -0.00396 1.90039 A9 1.87090 -0.00001 0.00000 -0.02080 -0.02044 1.85045 A10 2.02078 0.00005 0.00000 0.02536 0.02720 2.04798 A11 1.55034 -0.00004 0.00000 -0.03035 -0.03024 1.52010 A12 1.80322 -0.00024 0.00000 -0.03320 -0.02981 1.77341 A13 2.22084 -0.00003 0.00000 -0.01176 -0.01117 2.20967 A14 1.90636 0.00002 0.00000 -0.01258 -0.01785 1.88851 A15 1.86457 0.00002 0.00000 0.02267 0.02258 1.88715 A16 2.02321 0.00007 0.00000 0.00841 0.01107 2.03428 A17 1.54180 0.00000 0.00000 0.02608 0.02580 1.56760 A18 1.80254 -0.00014 0.00000 -0.02231 -0.01819 1.78435 A19 1.86355 -0.00029 0.00000 -0.01501 -0.03487 1.82868 A20 1.86411 -0.00026 0.00000 -0.01924 -0.04225 1.82186 A21 1.73642 0.00003 0.00000 0.00215 0.00237 1.73878 A22 1.70192 -0.00004 0.00000 0.00844 0.00918 1.71111 A23 1.63855 -0.00005 0.00000 0.02072 0.01980 1.65835 A24 2.07748 0.00001 0.00000 -0.00375 -0.00439 2.07308 A25 2.02381 0.00004 0.00000 -0.00357 -0.00282 2.02099 A26 2.10609 -0.00003 0.00000 -0.00556 -0.00621 2.09988 A27 2.09677 -0.00002 0.00000 0.00181 0.00156 2.09833 A28 2.06956 -0.00001 0.00000 -0.00530 -0.00484 2.06472 A29 2.09091 0.00002 0.00000 0.00096 0.00062 2.09153 A30 2.09132 -0.00001 0.00000 -0.00189 -0.00225 2.08907 A31 2.06795 0.00005 0.00000 0.00514 0.00569 2.07364 A32 2.09748 -0.00004 0.00000 -0.00199 -0.00226 2.09523 A33 1.70778 -0.00003 0.00000 -0.02921 -0.02845 1.67933 A34 1.73617 -0.00003 0.00000 -0.00078 -0.00048 1.73569 A35 1.64398 -0.00005 0.00000 -0.00968 -0.01064 1.63334 A36 2.07670 0.00001 0.00000 0.00240 0.00149 2.07819 A37 2.10296 0.00001 0.00000 0.01162 0.01086 2.11382 A38 2.02305 0.00003 0.00000 0.00316 0.00391 2.02696 A39 1.92346 0.00000 0.00000 -0.00069 -0.00055 1.92291 A40 1.88537 -0.00005 0.00000 0.00269 0.00285 1.88822 A41 1.96893 0.00006 0.00000 0.00027 -0.00021 1.96873 A42 1.83853 0.00002 0.00000 -0.00241 -0.00248 1.83605 A43 1.93680 -0.00002 0.00000 0.00105 0.00131 1.93811 A44 1.90532 -0.00002 0.00000 -0.00105 -0.00104 1.90429 A45 1.96893 0.00001 0.00000 -0.00038 -0.00075 1.96818 A46 1.92324 0.00000 0.00000 -0.00133 -0.00120 1.92204 A47 1.88643 -0.00003 0.00000 -0.00146 -0.00137 1.88506 A48 1.93722 0.00000 0.00000 -0.00143 -0.00120 1.93602 A49 1.90490 0.00001 0.00000 0.00241 0.00240 1.90729 A50 1.83767 0.00001 0.00000 0.00244 0.00238 1.84005 D1 2.20657 0.00011 0.00000 0.31262 0.30956 2.51612 D2 -1.96240 0.00018 0.00000 0.32543 0.32783 -1.63458 D3 0.12558 0.00012 0.00000 0.33021 0.32866 0.45424 D4 -2.20148 -0.00017 0.00000 -0.34689 -0.34385 -2.54534 D5 1.96635 -0.00024 0.00000 -0.35149 -0.35373 1.61261 D6 -0.12160 -0.00017 0.00000 -0.35641 -0.35464 -0.47624 D7 -0.01084 0.00007 0.00000 0.07968 0.07954 0.06870 D8 2.56972 0.00020 0.00000 0.05169 0.04980 2.61953 D9 -1.77479 0.00006 0.00000 0.03128 0.03139 -1.74340 D10 -2.57384 -0.00022 0.00000 -0.01629 -0.01496 -2.58880 D11 0.00672 -0.00008 0.00000 -0.04427 -0.04470 -0.03798 D12 1.94540 -0.00023 0.00000 -0.06468 -0.06311 1.88229 D13 1.76770 0.00002 0.00000 0.03091 0.03067 1.79837 D14 -1.93492 0.00016 0.00000 0.00293 0.00093 -1.93399 D15 0.00376 0.00001 0.00000 -0.01748 -0.01748 -0.01372 D16 0.07192 0.00013 0.00000 0.24880 0.24563 0.31754 D17 -2.56319 -0.00010 0.00000 0.16596 0.16410 -2.39909 D18 2.05808 0.00005 0.00000 0.21041 0.20722 2.26530 D19 0.99085 0.00000 0.00000 0.01956 0.01845 1.00930 D20 3.10727 -0.00001 0.00000 0.01372 0.01223 3.11950 D21 -1.13111 0.00001 0.00000 0.01466 0.01381 -1.11730 D22 -3.04826 0.00000 0.00000 0.02427 0.02450 -3.02376 D23 -0.93184 -0.00001 0.00000 0.01843 0.01828 -0.91356 D24 1.11297 0.00000 0.00000 0.01936 0.01986 1.13283 D25 -1.01939 0.00001 0.00000 0.03962 0.04335 -0.97604 D26 1.09703 0.00000 0.00000 0.03378 0.03714 1.13417 D27 -3.14135 0.00002 0.00000 0.03471 0.03871 -3.10264 D28 -0.08248 -0.00001 0.00000 -0.17910 -0.17678 -0.25926 D29 2.56877 0.00008 0.00000 -0.20983 -0.20989 2.35888 D30 -2.06196 0.00003 0.00000 -0.18894 -0.18663 -2.24859 D31 -3.11296 0.00000 0.00000 0.01157 0.01311 -3.09985 D32 -0.99728 0.00001 0.00000 0.01052 0.01169 -0.98559 D33 1.12581 -0.00003 0.00000 0.01027 0.01106 1.13687 D34 0.92584 0.00003 0.00000 0.00996 0.00980 0.93563 D35 3.04151 0.00004 0.00000 0.00891 0.00838 3.04989 D36 -1.11858 -0.00001 0.00000 0.00867 0.00775 -1.11083 D37 -1.10333 -0.00003 0.00000 -0.00332 -0.00619 -1.10952 D38 1.01234 -0.00002 0.00000 -0.00437 -0.00760 1.00474 D39 3.13544 -0.00007 0.00000 -0.00461 -0.00823 3.12720 D40 -1.75011 0.00004 0.00000 0.01975 0.01921 -1.73090 D41 1.14830 -0.00001 0.00000 0.00817 0.00734 1.15565 D42 0.08722 0.00004 0.00000 0.02637 0.02631 0.11353 D43 2.98563 -0.00001 0.00000 0.01479 0.01445 3.00008 D44 2.80402 0.00013 0.00000 -0.00877 -0.00848 2.79554 D45 -0.58076 0.00007 0.00000 -0.02035 -0.02034 -0.60109 D46 -1.21861 0.00001 0.00000 0.01311 0.01284 -1.20576 D47 0.95727 0.00002 0.00000 0.00994 0.00981 0.96707 D48 2.95677 0.00002 0.00000 0.01132 0.01124 2.96801 D49 -3.00795 0.00000 0.00000 0.00068 0.00051 -3.00744 D50 -0.83207 0.00001 0.00000 -0.00250 -0.00253 -0.83460 D51 1.16743 0.00001 0.00000 -0.00111 -0.00109 1.16633 D52 0.54601 -0.00007 0.00000 0.03482 0.03464 0.58065 D53 2.72188 -0.00007 0.00000 0.03165 0.03160 2.75348 D54 -1.56180 -0.00007 0.00000 0.03303 0.03304 -1.52876 D55 -2.89927 0.00006 0.00000 0.01374 0.01403 -2.88524 D56 -0.00212 0.00002 0.00000 0.01917 0.01917 0.01704 D57 -0.00003 0.00001 0.00000 0.00233 0.00235 0.00233 D58 2.89712 -0.00003 0.00000 0.00776 0.00749 2.90461 D59 -1.14975 -0.00003 0.00000 -0.00333 -0.00229 -1.15204 D60 -2.99014 0.00002 0.00000 0.01478 0.01515 -2.97499 D61 0.58865 -0.00011 0.00000 -0.03015 -0.03025 0.55840 D62 1.74651 -0.00007 0.00000 0.00214 0.00287 1.74938 D63 -0.09388 -0.00001 0.00000 0.02025 0.02031 -0.07357 D64 -2.79827 -0.00014 0.00000 -0.02468 -0.02509 -2.82336 D65 -0.96319 0.00000 0.00000 0.00492 0.00500 -0.95819 D66 -2.96325 0.00001 0.00000 0.00666 0.00666 -2.95658 D67 1.21231 0.00002 0.00000 0.00598 0.00614 1.21845 D68 -2.73745 0.00007 0.00000 0.04299 0.04315 -2.69430 D69 1.54568 0.00007 0.00000 0.04473 0.04481 1.59050 D70 -0.56195 0.00009 0.00000 0.04404 0.04429 -0.51765 D71 0.82853 -0.00005 0.00000 -0.00036 -0.00034 0.82820 D72 -1.17152 -0.00005 0.00000 0.00138 0.00133 -1.17019 D73 3.00403 -0.00003 0.00000 0.00070 0.00081 3.00484 D74 0.00935 -0.00002 0.00000 -0.04387 -0.04383 -0.03448 D75 -2.15887 -0.00003 0.00000 -0.04073 -0.04076 -2.19964 D76 2.10658 -0.00004 0.00000 -0.04430 -0.04439 2.06219 D77 2.17754 0.00002 0.00000 -0.04377 -0.04370 2.13384 D78 0.00932 0.00001 0.00000 -0.04063 -0.04064 -0.03132 D79 -2.00841 -0.00001 0.00000 -0.04420 -0.04426 -2.05267 D80 -2.08685 0.00002 0.00000 -0.04672 -0.04658 -2.13343 D81 2.02811 0.00001 0.00000 -0.04358 -0.04352 1.98460 D82 0.01038 0.00000 0.00000 -0.04715 -0.04714 -0.03676 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.627066 0.001800 NO RMS Displacement 0.092554 0.001200 NO Predicted change in Energy=-5.221154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605762 0.016164 0.137066 2 6 0 -0.737122 -0.689073 -0.832209 3 6 0 -0.711286 0.693655 -0.825525 4 1 0 -3.040411 0.018229 1.139077 5 1 0 -0.412440 -1.358461 -1.616313 6 1 0 -0.410316 1.337634 -1.642041 7 1 0 -3.403112 0.010326 -0.631600 8 8 0 -1.767815 1.146573 -0.028683 9 8 0 -1.766962 -1.122984 -0.009734 10 6 0 1.097662 1.357304 0.355095 11 1 0 0.958824 2.436614 0.309680 12 6 0 0.809736 0.697254 1.537985 13 1 0 0.353464 1.232787 2.366190 14 6 0 0.824745 -0.713384 1.537486 15 1 0 0.377242 -1.256977 2.365698 16 6 0 1.144250 -1.374703 0.369050 17 1 0 1.006187 -2.453493 0.316970 18 6 0 2.115024 -0.777993 -0.626895 19 1 0 1.911348 -1.166663 -1.634008 20 1 0 3.124298 -1.135599 -0.378695 21 6 0 2.109103 0.780606 -0.616649 22 1 0 1.933887 1.178861 -1.625132 23 1 0 3.104003 1.145158 -0.327331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.220060 0.000000 3 C 2.230384 1.382985 0.000000 4 H 1.092222 3.113099 3.121006 0.000000 5 H 3.126434 1.080887 2.219422 4.048911 0.000000 6 H 3.119534 2.206847 1.082586 4.048808 2.696219 7 H 1.107542 2.763495 2.783967 1.807460 3.433272 8 O 1.416846 2.253348 1.398694 2.063085 3.260798 9 O 1.422250 1.387557 2.253917 2.060050 2.114539 10 C 3.944812 2.993958 2.259775 4.419433 3.679977 11 H 4.312151 3.734978 2.667558 4.746616 4.471287 12 C 3.753943 3.151586 2.810640 3.929864 3.958443 13 H 3.899511 3.887504 3.407550 3.807800 4.812640 14 C 3.776479 2.838217 3.150074 3.953912 3.448651 15 H 3.935226 3.433793 3.895351 3.848519 4.060825 16 C 4.006360 2.335097 3.024587 4.477118 2.522937 17 H 4.379241 2.733664 3.762917 4.812507 2.636130 18 C 4.847694 2.860909 3.192683 5.507370 2.775601 19 H 4.994003 2.808090 3.315514 5.797748 2.331757 20 H 5.867380 3.913518 4.272883 6.452796 3.753648 21 C 4.835536 3.210517 2.829449 5.493749 3.454433 22 H 5.006557 3.354428 2.805661 5.807887 3.455912 23 H 5.838810 4.286437 3.874078 6.416707 4.504991 6 7 8 9 10 6 H 0.000000 7 H 3.426305 0.000000 8 O 2.117129 2.080567 0.000000 9 O 3.249548 2.085209 2.269636 0.000000 10 C 2.502586 4.800508 2.898732 3.806704 0.000000 11 H 2.625170 5.079308 3.035335 4.494738 1.089150 12 C 3.465715 4.788221 3.049607 3.513983 1.384846 13 H 4.081700 4.959135 3.200418 3.961172 2.147985 14 C 3.980131 4.806607 3.554390 3.046081 2.400058 15 H 4.838825 4.988079 4.013898 3.202849 3.375796 16 C 3.717249 4.857789 3.872357 2.946523 2.732440 17 H 4.496316 5.139272 4.557964 3.093113 3.812085 18 C 3.447280 5.574163 4.374728 3.945848 2.561020 19 H 3.414922 5.534764 4.632965 4.021211 3.314970 20 H 4.495155 6.632057 5.409583 4.905172 3.295492 21 C 2.776541 5.565794 3.938290 4.360720 1.516536 22 H 2.349634 5.553029 4.031413 4.648040 2.156945 23 H 3.757119 6.612334 4.880963 5.382530 2.129816 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 2.458637 1.086694 0.000000 14 C 3.383484 1.410717 2.167127 0.000000 15 H 4.267090 2.165913 2.489878 1.087055 0.000000 16 C 3.816287 2.402356 3.378301 1.380097 2.142140 17 H 4.890341 3.384771 4.267787 2.133204 2.454487 18 C 3.542268 2.926915 4.013090 2.520622 3.493554 19 H 4.203430 3.840479 4.917921 3.382978 4.284774 20 H 4.233656 3.519973 4.563022 3.022905 3.884938 21 C 2.218916 2.517489 3.490569 2.919225 4.005681 22 H 2.505232 3.391308 4.293169 3.848757 4.927795 23 H 2.583686 2.990599 3.850740 3.482346 4.523039 16 17 18 19 20 16 C 0.000000 17 H 1.088835 0.000000 18 C 1.513397 2.219842 0.000000 19 H 2.154986 2.506305 1.098556 0.000000 20 H 2.129995 2.589823 1.099145 1.745859 0.000000 21 C 2.558886 3.542239 1.558644 2.205897 2.181533 22 H 3.334812 4.222129 2.204215 2.345648 2.885724 23 H 3.267304 4.215002 2.183192 2.911073 2.281426 21 22 23 21 C 0.000000 22 H 1.098337 0.000000 23 H 1.098376 1.747739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621530 -0.013916 0.141814 2 6 0 -0.768921 -0.679371 -0.884674 3 6 0 -0.756464 0.703102 -0.849159 4 1 0 -3.032965 -0.037406 1.153307 5 1 0 -0.455867 -1.328737 -1.690055 6 1 0 -0.480709 1.367182 -1.658449 7 1 0 -3.436291 -0.011759 -0.608391 8 8 0 -1.798724 1.128275 -0.018938 9 8 0 -1.775234 -1.141050 -0.048313 10 6 0 1.072640 1.360291 0.303692 11 1 0 0.922242 2.438835 0.284437 12 6 0 0.818528 0.672567 1.478536 13 1 0 0.376252 1.185835 2.328154 14 6 0 0.847320 -0.737519 1.447677 15 1 0 0.424365 -1.302992 2.274139 16 6 0 1.146259 -1.370782 0.258441 17 1 0 1.017591 -2.449597 0.186584 18 6 0 2.087933 -0.743304 -0.746493 19 1 0 1.864908 -1.112760 -1.756734 20 1 0 3.106110 -1.095675 -0.529074 21 6 0 2.067005 0.814590 -0.702951 22 1 0 1.864701 1.232165 -1.698465 23 1 0 3.064696 1.183168 -0.428739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674178 0.9965891 0.9245452 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 649.5066523186 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.012986 -0.000677 -0.005233 Ang= -1.61 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) = -500.490059253 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.001439020 -0.001028137 0.002580694 2 6 0.005094488 -0.001435499 0.000183851 3 6 -0.000758098 0.001612270 -0.001401576 4 1 0.000634338 0.000417450 0.000498031 5 1 -0.000268535 0.000107608 -0.000369112 6 1 0.000315847 0.000141591 0.000236952 7 1 0.001979391 -0.000327395 0.000118032 8 8 -0.001734880 0.001946255 -0.000876821 9 8 -0.006245925 -0.001273080 -0.001160783 10 6 0.000638189 -0.000087572 0.000561918 11 1 -0.000223294 -0.000083779 -0.000244911 12 6 0.000009363 0.000311526 -0.000527872 13 1 -0.000232168 -0.000026104 -0.000056934 14 6 0.000324578 0.000178818 0.001250006 15 1 -0.000026776 -0.000000682 -0.000015666 16 6 -0.000825900 -0.000556207 -0.001137477 17 1 0.000437896 -0.000067928 0.000114079 18 6 0.000529060 0.000493550 -0.000009891 19 1 -0.000091356 0.000117553 0.000109009 20 1 -0.000165551 -0.000006646 0.000021722 21 6 -0.000845175 -0.000298541 -0.000051176 22 1 0.000030672 -0.000101680 0.000045967 23 1 -0.000015184 -0.000033370 0.000131958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245925 RMS 0.001231713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003325010 RMS 0.000535549 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 0.00029 0.00160 0.00271 0.00422 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02371 0.02528 0.02831 0.03217 0.03492 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05186 Eigenvalues --- 0.05188 0.05471 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09378 Eigenvalues --- 0.09510 0.09993 0.10655 0.10956 0.11802 Eigenvalues --- 0.11870 0.12561 0.14557 0.18552 0.18961 Eigenvalues --- 0.22752 0.25290 0.25517 0.25887 0.28504 Eigenvalues --- 0.28655 0.29880 0.30408 0.31509 0.31810 Eigenvalues --- 0.31909 0.32727 0.33949 0.35261 0.35274 Eigenvalues --- 0.35972 0.36063 0.36967 0.38790 0.39046 Eigenvalues --- 0.41453 0.41523 0.43834 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56409 0.55961 0.17557 -0.17409 0.15680 D17 R5 D45 D61 D9 1 -0.15356 -0.12361 0.11778 -0.11769 0.11228 RFO step: Lambda0=8.948207528D-06 Lambda=-1.34432750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897768 RMS(Int)= 0.00282699 Iteration 2 RMS(Cart)= 0.00344184 RMS(Int)= 0.00092615 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00092615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 0.00020 0.00000 0.00300 0.00300 2.06700 R2 2.09295 -0.00150 0.00000 -0.00658 -0.00658 2.08637 R3 2.67745 0.00034 0.00000 0.00863 0.00871 2.68616 R4 2.68766 -0.00113 0.00000 -0.00356 -0.00402 2.68364 R5 2.61346 0.00188 0.00000 0.00123 0.00115 2.61462 R6 2.04258 0.00012 0.00000 0.00074 0.00074 2.04332 R7 2.62210 0.00333 0.00000 0.01245 0.01218 2.63428 R8 4.41269 -0.00023 0.00000 -0.05240 -0.05254 4.36015 R9 2.04579 -0.00001 0.00000 -0.00214 -0.00214 2.04366 R10 2.64315 0.00079 0.00000 -0.01035 -0.00993 2.63322 R11 4.27036 -0.00031 0.00000 0.07419 0.07415 4.34451 R12 2.05820 -0.00004 0.00000 -0.00050 -0.00050 2.05770 R13 2.61698 -0.00017 0.00000 -0.00383 -0.00397 2.61301 R14 2.86584 -0.00037 0.00000 -0.00393 -0.00368 2.86215 R15 2.05355 0.00004 0.00000 0.00075 0.00075 2.05430 R16 2.66587 0.00042 0.00000 0.00214 0.00191 2.66778 R17 2.05424 0.00000 0.00000 0.00006 0.00006 2.05430 R18 2.60801 0.00105 0.00000 0.00520 0.00511 2.61312 R19 2.05760 0.00001 0.00000 0.00017 0.00017 2.05777 R20 2.85991 0.00009 0.00000 0.00204 0.00223 2.86213 R21 2.07597 -0.00013 0.00000 -0.00033 -0.00033 2.07564 R22 2.07708 -0.00014 0.00000 -0.00085 -0.00085 2.07624 R23 2.94541 -0.00019 0.00000 -0.00275 -0.00220 2.94321 R24 2.07556 -0.00008 0.00000 -0.00025 -0.00025 2.07531 R25 2.07563 0.00001 0.00000 0.00072 0.00072 2.07635 A1 1.92860 0.00106 0.00000 0.00287 0.00274 1.93135 A2 1.91895 -0.00041 0.00000 -0.00766 -0.00643 1.91252 A3 1.90806 0.00003 0.00000 0.00593 0.00722 1.91528 A4 1.92708 -0.00124 0.00000 -0.01234 -0.01116 1.91592 A5 1.92702 -0.00156 0.00000 -0.01389 -0.01266 1.91435 A6 1.85266 0.00215 0.00000 0.02591 0.02087 1.87353 A7 2.23582 -0.00024 0.00000 -0.01301 -0.01329 2.22252 A8 1.90039 -0.00042 0.00000 0.00294 0.00070 1.90108 A9 1.85045 0.00003 0.00000 0.01638 0.01653 1.86698 A10 2.04798 0.00026 0.00000 -0.01708 -0.01671 2.03127 A11 1.52010 0.00035 0.00000 0.02222 0.02234 1.54244 A12 1.77341 0.00055 0.00000 0.01681 0.01759 1.79101 A13 2.20967 -0.00011 0.00000 0.01035 0.01029 2.21996 A14 1.88851 0.00029 0.00000 0.01548 0.01386 1.90237 A15 1.88715 -0.00023 0.00000 -0.01771 -0.01778 1.86937 A16 2.03428 -0.00003 0.00000 -0.00358 -0.00318 2.03110 A17 1.56760 0.00016 0.00000 -0.01956 -0.01960 1.54800 A18 1.78435 -0.00024 0.00000 -0.00105 0.00029 1.78464 A19 1.82868 -0.00053 0.00000 0.02518 0.01972 1.84840 A20 1.82186 -0.00068 0.00000 0.03453 0.02758 1.84944 A21 1.73878 -0.00024 0.00000 -0.00420 -0.00415 1.73464 A22 1.71111 0.00020 0.00000 -0.01022 -0.00997 1.70113 A23 1.65835 -0.00011 0.00000 -0.01102 -0.01127 1.64708 A24 2.07308 0.00008 0.00000 0.00444 0.00418 2.07726 A25 2.02099 0.00010 0.00000 0.00270 0.00284 2.02383 A26 2.09988 -0.00012 0.00000 0.00422 0.00396 2.10383 A27 2.09833 -0.00010 0.00000 -0.00122 -0.00130 2.09703 A28 2.06472 0.00023 0.00000 0.00381 0.00394 2.06866 A29 2.09153 -0.00012 0.00000 -0.00136 -0.00146 2.09008 A30 2.08907 0.00012 0.00000 0.00137 0.00124 2.09031 A31 2.07364 -0.00022 0.00000 -0.00438 -0.00421 2.06943 A32 2.09523 0.00008 0.00000 0.00105 0.00095 2.09618 A33 1.67933 0.00010 0.00000 0.01750 0.01772 1.69705 A34 1.73569 0.00015 0.00000 0.00182 0.00191 1.73759 A35 1.63334 -0.00011 0.00000 0.00587 0.00559 1.63893 A36 2.07819 0.00012 0.00000 -0.00018 -0.00052 2.07767 A37 2.11382 -0.00031 0.00000 -0.00560 -0.00584 2.10798 A38 2.02696 0.00014 0.00000 -0.00400 -0.00379 2.02317 A39 1.92291 -0.00003 0.00000 -0.00102 -0.00098 1.92193 A40 1.88822 -0.00006 0.00000 -0.00128 -0.00125 1.88697 A41 1.96873 0.00006 0.00000 0.00064 0.00053 1.96925 A42 1.83605 0.00005 0.00000 0.00169 0.00167 1.83772 A43 1.93811 -0.00003 0.00000 -0.00128 -0.00122 1.93689 A44 1.90429 0.00001 0.00000 0.00135 0.00136 1.90565 A45 1.96818 0.00039 0.00000 0.00145 0.00140 1.96958 A46 1.92204 -0.00004 0.00000 0.00185 0.00186 1.92390 A47 1.88506 -0.00019 0.00000 -0.00079 -0.00077 1.88429 A48 1.93602 -0.00013 0.00000 0.00036 0.00041 1.93643 A49 1.90729 -0.00015 0.00000 -0.00194 -0.00196 1.90533 A50 1.84005 0.00010 0.00000 -0.00121 -0.00121 1.83883 D1 2.51612 0.00023 0.00000 -0.14780 -0.14864 2.36749 D2 -1.63458 0.00047 0.00000 -0.15749 -0.15670 -1.79127 D3 0.45424 -0.00081 0.00000 -0.16550 -0.16574 0.28850 D4 -2.54534 0.00062 0.00000 0.17922 0.17994 -2.36539 D5 1.61261 0.00028 0.00000 0.18070 0.17999 1.79261 D6 -0.47624 0.00134 0.00000 0.18769 0.18807 -0.28817 D7 0.06870 -0.00046 0.00000 -0.06517 -0.06528 0.00342 D8 2.61953 -0.00017 0.00000 -0.02690 -0.02734 2.59219 D9 -1.74340 -0.00042 0.00000 -0.02917 -0.02904 -1.77244 D10 -2.58880 0.00039 0.00000 0.00072 0.00079 -2.58802 D11 -0.03798 0.00068 0.00000 0.03899 0.03873 0.00075 D12 1.88229 0.00043 0.00000 0.03672 0.03703 1.91932 D13 1.79837 -0.00007 0.00000 -0.02711 -0.02736 1.77101 D14 -1.93399 0.00022 0.00000 0.01115 0.01059 -1.92340 D15 -0.01372 -0.00003 0.00000 0.00888 0.00889 -0.00484 D16 0.31754 -0.00154 0.00000 -0.13819 -0.13895 0.17859 D17 -2.39909 -0.00066 0.00000 -0.08086 -0.08142 -2.48051 D18 2.26530 -0.00141 0.00000 -0.11132 -0.11210 2.15320 D19 1.00930 -0.00012 0.00000 -0.00880 -0.00916 1.00014 D20 3.11950 0.00006 0.00000 -0.00404 -0.00453 3.11498 D21 -1.11730 0.00020 0.00000 -0.00657 -0.00687 -1.12418 D22 -3.02376 -0.00025 0.00000 -0.01249 -0.01237 -3.03613 D23 -0.91356 -0.00007 0.00000 -0.00773 -0.00773 -0.92129 D24 1.13283 0.00007 0.00000 -0.01026 -0.01008 1.12274 D25 -0.97604 0.00011 0.00000 -0.02457 -0.02342 -0.99946 D26 1.13417 0.00030 0.00000 -0.01981 -0.01878 1.11538 D27 -3.10264 0.00044 0.00000 -0.02234 -0.02113 -3.12377 D28 -0.25926 0.00061 0.00000 0.07941 0.07971 -0.17956 D29 2.35888 0.00083 0.00000 0.11782 0.11741 2.47628 D30 -2.24859 0.00087 0.00000 0.09380 0.09421 -2.15438 D31 -3.09985 -0.00011 0.00000 -0.00763 -0.00717 -3.10702 D32 -0.98559 -0.00004 0.00000 -0.00700 -0.00665 -0.99224 D33 1.13687 -0.00015 0.00000 -0.00703 -0.00676 1.13011 D34 0.93563 -0.00001 0.00000 -0.00610 -0.00623 0.92940 D35 3.04989 0.00007 0.00000 -0.00547 -0.00571 3.04419 D36 -1.11083 -0.00004 0.00000 -0.00550 -0.00582 -1.11665 D37 -1.10952 0.00002 0.00000 0.00244 0.00166 -1.10786 D38 1.00474 0.00009 0.00000 0.00307 0.00218 1.00692 D39 3.12720 -0.00002 0.00000 0.00304 0.00207 3.12927 D40 -1.73090 0.00013 0.00000 -0.00626 -0.00640 -1.73731 D41 1.15565 0.00018 0.00000 -0.00112 -0.00133 1.15431 D42 0.11353 -0.00001 0.00000 -0.01612 -0.01615 0.09738 D43 3.00008 0.00004 0.00000 -0.01098 -0.01108 2.98900 D44 2.79554 0.00016 0.00000 0.01209 0.01218 2.80773 D45 -0.60109 0.00022 0.00000 0.01723 0.01725 -0.58384 D46 -1.20576 -0.00023 0.00000 0.00068 0.00059 -1.20518 D47 0.96707 -0.00015 0.00000 0.00363 0.00358 0.97065 D48 2.96801 -0.00016 0.00000 0.00274 0.00269 2.97071 D49 -3.00744 0.00008 0.00000 0.01058 0.01053 -2.99691 D50 -0.83460 0.00016 0.00000 0.01353 0.01352 -0.82108 D51 1.16633 0.00015 0.00000 0.01263 0.01264 1.17897 D52 0.58065 -0.00009 0.00000 -0.01726 -0.01731 0.56334 D53 2.75348 -0.00001 0.00000 -0.01431 -0.01431 2.73917 D54 -1.52876 -0.00001 0.00000 -0.01520 -0.01520 -1.54396 D55 -2.88524 -0.00008 0.00000 -0.00934 -0.00925 -2.89449 D56 0.01704 -0.00016 0.00000 -0.01835 -0.01835 -0.00131 D57 0.00233 -0.00002 0.00000 -0.00419 -0.00418 -0.00186 D58 2.90461 -0.00010 0.00000 -0.01321 -0.01328 2.89133 D59 -1.15204 0.00014 0.00000 0.00174 0.00205 -1.14999 D60 -2.97499 -0.00012 0.00000 -0.01088 -0.01079 -2.98578 D61 0.55840 0.00002 0.00000 0.01854 0.01851 0.57691 D62 1.74938 0.00007 0.00000 -0.00726 -0.00704 1.74234 D63 -0.07357 -0.00019 0.00000 -0.01989 -0.01988 -0.09345 D64 -2.82336 -0.00005 0.00000 0.00953 0.00942 -2.81394 D65 -0.95819 0.00000 0.00000 0.00633 0.00635 -0.95184 D66 -2.95658 -0.00001 0.00000 0.00557 0.00558 -2.95101 D67 1.21845 -0.00001 0.00000 0.00435 0.00440 1.22285 D68 -2.69430 0.00001 0.00000 -0.01704 -0.01699 -2.71129 D69 1.59050 -0.00001 0.00000 -0.01780 -0.01777 1.57273 D70 -0.51765 -0.00001 0.00000 -0.01902 -0.01895 -0.53660 D71 0.82820 0.00014 0.00000 0.01073 0.01072 0.83891 D72 -1.17019 0.00013 0.00000 0.00997 0.00994 -1.16025 D73 3.00484 0.00013 0.00000 0.00874 0.00876 3.01360 D74 -0.03448 0.00008 0.00000 0.01749 0.01749 -0.01699 D75 -2.19964 -0.00006 0.00000 0.01369 0.01367 -2.18596 D76 2.06219 -0.00001 0.00000 0.01610 0.01607 2.07826 D77 2.13384 0.00006 0.00000 0.01564 0.01565 2.14949 D78 -0.03132 -0.00008 0.00000 0.01185 0.01184 -0.01948 D79 -2.05267 -0.00004 0.00000 0.01425 0.01424 -2.03844 D80 -2.13343 0.00011 0.00000 0.01776 0.01779 -2.11564 D81 1.98460 -0.00003 0.00000 0.01396 0.01397 1.99857 D82 -0.03676 0.00002 0.00000 0.01637 0.01637 -0.02039 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.317438 0.001800 NO RMS Displacement 0.048718 0.001200 NO Predicted change in Energy=-8.504971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579909 0.002189 0.174922 2 6 0 -0.717595 -0.694086 -0.871980 3 6 0 -0.715932 0.689506 -0.874368 4 1 0 -2.872430 0.006027 1.228886 5 1 0 -0.387968 -1.351712 -1.664467 6 1 0 -0.386751 1.341497 -1.671923 7 1 0 -3.471185 0.001531 -0.476672 8 8 0 -1.782412 1.145733 -0.102259 9 8 0 -1.786648 -1.143564 -0.098458 10 6 0 1.103148 1.365728 0.358164 11 1 0 0.962715 2.444212 0.305013 12 6 0 0.782481 0.704471 1.529445 13 1 0 0.312276 1.242208 2.348902 14 6 0 0.788797 -0.707241 1.530066 15 1 0 0.325006 -1.248658 2.350753 16 6 0 1.113724 -1.367596 0.359384 17 1 0 0.979947 -2.446985 0.306713 18 6 0 2.114184 -0.776329 -0.611915 19 1 0 1.932471 -1.163218 -1.623717 20 1 0 3.113523 -1.141094 -0.337321 21 6 0 2.117438 0.781121 -0.602784 22 1 0 1.957061 1.180045 -1.613324 23 1 0 3.112602 1.138049 -0.303579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247002 0.000000 3 C 2.246736 1.383596 0.000000 4 H 1.093811 3.089840 3.088900 0.000000 5 H 3.165597 1.081278 2.213230 4.048147 0.000000 6 H 3.164574 2.212005 1.081456 4.046822 2.693220 7 H 1.104060 2.867475 2.867558 1.807610 3.570483 8 O 1.421452 2.260806 1.393439 2.063739 3.259172 9 O 1.420123 1.394002 2.260224 2.064540 2.109980 10 C 3.931632 3.011842 2.299014 4.290940 3.701208 11 H 4.304717 3.749356 2.699590 4.637523 4.484667 12 C 3.692370 3.158010 2.832628 3.733166 3.974784 13 H 3.824732 3.896659 3.428143 3.595126 4.829689 14 C 3.699714 2.835350 3.161710 3.742197 3.464846 15 H 3.838931 3.432284 3.904028 3.613366 4.079331 16 C 3.943763 2.307293 3.016862 4.304916 2.520180 17 H 4.323008 2.709912 3.756134 4.659236 2.637493 18 C 4.822833 2.844885 3.197986 5.372797 2.774833 19 H 4.995483 2.794287 3.317853 5.708901 2.328439 20 H 5.829636 3.893987 4.278346 6.292895 3.750482 21 C 4.824586 3.207197 2.847831 5.371645 3.457341 22 H 5.016899 3.348992 2.816306 5.725422 3.451315 23 H 5.824416 4.283714 3.896751 6.280966 4.506098 6 7 8 9 10 6 H 0.000000 7 H 3.569015 0.000000 8 O 2.109511 2.073967 0.000000 9 O 3.257458 2.071703 2.289305 0.000000 10 C 2.518262 4.845875 2.930331 3.854344 0.000000 11 H 2.635397 5.122225 3.063925 4.538053 1.088887 12 C 3.467227 4.755239 3.071782 3.558893 1.382746 13 H 4.082345 4.882389 3.225712 4.010855 2.145641 14 C 3.978942 4.762016 3.564984 3.078211 2.401952 15 H 4.837089 4.895750 4.023877 3.235546 3.378007 16 C 3.703623 4.857457 3.862323 2.944820 2.733345 17 H 4.487256 5.140185 4.550331 3.084983 3.815050 18 C 3.444341 5.640896 4.374646 3.951581 2.559620 19 H 3.413900 5.645516 4.631030 4.019781 3.318312 20 H 4.494034 6.684563 5.408790 4.905990 3.287775 21 C 2.779937 5.644145 3.948708 4.381854 1.514586 22 H 2.350098 5.669809 4.033380 4.659328 2.156481 23 H 3.762876 6.683404 4.899158 5.408371 2.127827 11 12 13 14 15 11 H 0.000000 12 C 2.135045 0.000000 13 H 2.458733 1.087089 0.000000 14 C 3.385655 1.411726 2.167468 0.000000 15 H 4.269545 2.167612 2.490899 1.087088 0.000000 16 C 3.815185 2.402546 3.378102 1.382802 2.145174 17 H 4.891228 3.386110 4.269246 2.135378 2.458258 18 C 3.540978 2.924316 4.010960 2.519823 3.493087 19 H 4.204043 3.840985 4.918618 3.385594 4.288082 20 H 4.230011 3.510653 4.554439 3.013257 3.874679 21 C 2.218863 2.516821 3.490510 2.920541 4.007018 22 H 2.503370 3.388629 4.290504 3.848063 4.927079 23 H 2.588139 2.996236 3.858540 3.488183 4.529077 16 17 18 19 20 16 C 0.000000 17 H 1.088923 0.000000 18 C 1.514576 2.218438 0.000000 19 H 2.155181 2.506376 1.098383 0.000000 20 H 2.129764 2.583075 1.098696 1.746478 0.000000 21 C 2.559335 3.541432 1.557480 2.203854 2.181185 22 H 3.330656 4.218607 2.203385 2.343416 2.890204 23 H 3.273116 4.215820 2.180998 2.903671 2.279393 21 22 23 21 C 0.000000 22 H 1.098204 0.000000 23 H 1.098759 1.747132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587680 0.000163 0.213064 2 6 0 -0.756848 -0.693787 -0.889435 3 6 0 -0.756189 0.689808 -0.890501 4 1 0 -2.848737 0.002773 1.275262 5 1 0 -0.450487 -1.350411 -1.692024 6 1 0 -0.451307 1.342805 -1.696845 7 1 0 -3.497935 -0.000489 -0.411743 8 8 0 -1.799547 1.144536 -0.086573 9 8 0 -1.802126 -1.144766 -0.084916 10 6 0 1.098277 1.366113 0.288071 11 1 0 0.955599 2.444548 0.240187 12 6 0 0.813023 0.703494 1.467712 13 1 0 0.367029 1.240104 2.301320 14 6 0 0.820306 -0.708214 1.466746 15 1 0 0.381487 -1.250753 2.300322 16 6 0 1.110727 -1.367203 0.286267 17 1 0 0.976171 -2.446635 0.236528 18 6 0 2.081466 -0.774291 -0.713762 19 1 0 1.870011 -1.160326 -1.720096 20 1 0 3.088773 -1.138620 -0.469364 21 6 0 2.083941 0.783152 -0.703188 22 1 0 1.893320 1.182943 -1.708118 23 1 0 3.087321 1.140488 -0.433350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518089 0.9974822 0.9262037 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 648.8521215129 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010091 0.001161 0.003960 Ang= 1.25 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) = -500.490575058 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.000210187 0.000517576 -0.000954558 2 6 -0.001217862 0.000367824 0.000378173 3 6 -0.000296014 -0.000337204 0.000146602 4 1 0.000140956 -0.000133295 -0.000103353 5 1 -0.000010948 0.000022714 0.000008132 6 1 0.000096314 -0.000007702 0.000066037 7 1 -0.000455811 0.000133239 0.000211654 8 8 0.000272905 -0.000458933 0.000082559 9 8 0.001376222 -0.000149840 0.000129970 10 6 0.000099977 0.000002898 0.000111541 11 1 -0.000023593 0.000009414 0.000016242 12 6 -0.000124518 -0.000065390 0.000017466 13 1 0.000002539 -0.000007569 -0.000001102 14 6 0.000051895 -0.000019352 -0.000278999 15 1 0.000005203 0.000002917 0.000014749 16 6 -0.000126077 0.000137897 0.000153761 17 1 -0.000031294 0.000003160 0.000054999 18 6 -0.000035911 -0.000070307 0.000011243 19 1 0.000040803 -0.000008611 -0.000015638 20 1 0.000006389 -0.000009341 0.000027678 21 6 0.000061840 0.000040523 0.000002252 22 1 -0.000045945 0.000020451 -0.000012047 23 1 0.000002742 0.000008933 -0.000067362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376222 RMS 0.000294271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038271 RMS 0.000139332 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00030 0.00182 0.00336 0.00462 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02380 0.02529 0.02833 0.03217 0.03503 Eigenvalues --- 0.03609 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07206 0.07504 Eigenvalues --- 0.07549 0.07939 0.08524 0.09193 0.09452 Eigenvalues --- 0.09534 0.10080 0.10657 0.10965 0.11803 Eigenvalues --- 0.11868 0.12638 0.14565 0.18601 0.18983 Eigenvalues --- 0.23136 0.25512 0.25773 0.25891 0.28657 Eigenvalues --- 0.29201 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32737 0.33959 0.35264 0.35276 Eigenvalues --- 0.35973 0.36064 0.37264 0.38792 0.39083 Eigenvalues --- 0.41529 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56467 0.55901 -0.17490 0.17412 0.15727 D17 R5 D45 D61 D52 1 -0.15550 -0.12391 0.11823 -0.11705 -0.11267 RFO step: Lambda0=6.368449402D-07 Lambda=-2.45270834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884610 RMS(Int)= 0.00005467 Iteration 2 RMS(Cart)= 0.00006547 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 -0.00014 0.00000 -0.00046 -0.00046 2.06654 R2 2.08637 0.00024 0.00000 0.00093 0.00093 2.08730 R3 2.68616 -0.00046 0.00000 -0.00168 -0.00167 2.68448 R4 2.68364 0.00019 0.00000 0.00089 0.00090 2.68454 R5 2.61462 -0.00035 0.00000 -0.00045 -0.00046 2.61416 R6 2.04332 -0.00002 0.00000 0.00046 0.00046 2.04378 R7 2.63428 -0.00104 0.00000 -0.00131 -0.00131 2.63297 R8 4.36015 -0.00004 0.00000 -0.02077 -0.02077 4.33938 R9 2.04366 -0.00002 0.00000 -0.00039 -0.00039 2.04327 R10 2.63322 -0.00054 0.00000 -0.00298 -0.00298 2.63023 R11 4.34451 0.00001 0.00000 0.01400 0.01400 4.35850 R12 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R13 2.61301 -0.00001 0.00000 -0.00054 -0.00054 2.61247 R14 2.86215 0.00001 0.00000 -0.00038 -0.00038 2.86177 R15 2.05430 -0.00001 0.00000 0.00003 0.00003 2.05433 R16 2.66778 -0.00009 0.00000 -0.00058 -0.00057 2.66721 R17 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R18 2.61312 -0.00024 0.00000 0.00055 0.00056 2.61367 R19 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R20 2.86213 -0.00001 0.00000 0.00066 0.00065 2.86279 R21 2.07564 0.00001 0.00000 -0.00019 -0.00019 2.07545 R22 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07620 R23 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R24 2.07531 0.00002 0.00000 0.00034 0.00034 2.07565 R25 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07638 A1 1.93135 -0.00017 0.00000 -0.00173 -0.00173 1.92962 A2 1.91252 -0.00009 0.00000 -0.00095 -0.00095 1.91157 A3 1.91528 -0.00029 0.00000 -0.00282 -0.00282 1.91246 A4 1.91592 0.00019 0.00000 0.00233 0.00233 1.91825 A5 1.91435 0.00039 0.00000 0.00389 0.00389 1.91824 A6 1.87353 -0.00003 0.00000 -0.00068 -0.00069 1.87284 A7 2.22252 -0.00004 0.00000 -0.00390 -0.00393 2.21860 A8 1.90108 0.00024 0.00000 0.00008 0.00008 1.90116 A9 1.86698 -0.00002 0.00000 0.00387 0.00385 1.87083 A10 2.03127 -0.00009 0.00000 -0.00001 -0.00001 2.03126 A11 1.54244 0.00004 0.00000 0.00667 0.00670 1.54914 A12 1.79101 -0.00028 0.00000 -0.00434 -0.00433 1.78668 A13 2.21996 0.00003 0.00000 0.00321 0.00317 2.22313 A14 1.90237 0.00001 0.00000 -0.00002 -0.00004 1.90234 A15 1.86937 0.00006 0.00000 -0.00350 -0.00352 1.86585 A16 2.03110 0.00002 0.00000 0.00225 0.00224 2.03333 A17 1.54800 -0.00002 0.00000 -0.00653 -0.00652 1.54148 A18 1.78464 -0.00015 0.00000 0.00067 0.00069 1.78533 A19 1.84840 -0.00010 0.00000 -0.00094 -0.00096 1.84743 A20 1.84944 -0.00020 0.00000 -0.00187 -0.00189 1.84756 A21 1.73464 0.00003 0.00000 0.00085 0.00085 1.73549 A22 1.70113 -0.00009 0.00000 -0.00449 -0.00447 1.69666 A23 1.64708 0.00002 0.00000 -0.00579 -0.00580 1.64128 A24 2.07726 -0.00001 0.00000 0.00009 0.00008 2.07734 A25 2.02383 -0.00002 0.00000 0.00021 0.00022 2.02405 A26 2.10383 0.00005 0.00000 0.00371 0.00365 2.10749 A27 2.09703 0.00003 0.00000 -0.00060 -0.00059 2.09644 A28 2.06866 -0.00004 0.00000 0.00095 0.00094 2.06960 A29 2.09008 0.00001 0.00000 0.00003 0.00004 2.09012 A30 2.09031 -0.00003 0.00000 0.00013 0.00013 2.09045 A31 2.06943 0.00005 0.00000 -0.00117 -0.00118 2.06824 A32 2.09618 -0.00002 0.00000 0.00088 0.00088 2.09706 A33 1.69705 -0.00004 0.00000 0.00412 0.00414 1.70119 A34 1.73759 0.00000 0.00000 -0.00106 -0.00106 1.73654 A35 1.63893 0.00005 0.00000 0.00735 0.00735 1.64628 A36 2.07767 -0.00002 0.00000 -0.00095 -0.00096 2.07671 A37 2.10798 0.00004 0.00000 -0.00352 -0.00358 2.10440 A38 2.02317 -0.00002 0.00000 0.00018 0.00018 2.02335 A39 1.92193 0.00000 0.00000 0.00103 0.00106 1.92299 A40 1.88697 0.00000 0.00000 -0.00174 -0.00171 1.88526 A41 1.96925 -0.00001 0.00000 0.00007 -0.00003 1.96923 A42 1.83772 -0.00001 0.00000 0.00097 0.00095 1.83867 A43 1.93689 0.00000 0.00000 -0.00038 -0.00036 1.93654 A44 1.90565 0.00001 0.00000 0.00006 0.00009 1.90574 A45 1.96958 -0.00007 0.00000 -0.00042 -0.00051 1.96907 A46 1.92390 0.00001 0.00000 -0.00130 -0.00127 1.92263 A47 1.88429 0.00003 0.00000 0.00234 0.00236 1.88666 A48 1.93643 0.00003 0.00000 0.00044 0.00046 1.93690 A49 1.90533 0.00003 0.00000 -0.00002 0.00001 1.90534 A50 1.83883 -0.00002 0.00000 -0.00100 -0.00102 1.83782 D1 2.36749 -0.00020 0.00000 0.00708 0.00708 2.37457 D2 -1.79127 -0.00034 0.00000 0.00581 0.00581 -1.78546 D3 0.28850 0.00021 0.00000 0.01138 0.01139 0.29988 D4 -2.36539 0.00001 0.00000 -0.00508 -0.00508 -2.37047 D5 1.79261 0.00015 0.00000 -0.00361 -0.00361 1.78899 D6 -0.28817 -0.00027 0.00000 -0.00818 -0.00818 -0.29635 D7 0.00342 0.00001 0.00000 -0.01324 -0.01324 -0.00983 D8 2.59219 0.00010 0.00000 -0.00215 -0.00213 2.59006 D9 -1.77244 -0.00003 0.00000 -0.00306 -0.00303 -1.77547 D10 -2.58802 -0.00020 0.00000 -0.00597 -0.00598 -2.59400 D11 0.00075 -0.00011 0.00000 0.00513 0.00513 0.00588 D12 1.91932 -0.00024 0.00000 0.00422 0.00423 1.92354 D13 1.77101 0.00003 0.00000 -0.00286 -0.00288 1.76814 D14 -1.92340 0.00012 0.00000 0.00824 0.00823 -1.91517 D15 -0.00484 -0.00001 0.00000 0.00733 0.00733 0.00249 D16 0.17859 0.00022 0.00000 0.00190 0.00190 0.18049 D17 -2.48051 0.00003 0.00000 0.00967 0.00968 -2.47083 D18 2.15320 0.00015 0.00000 0.00425 0.00424 2.15743 D19 1.00014 0.00005 0.00000 -0.00594 -0.00595 0.99419 D20 3.11498 0.00001 0.00000 -0.00607 -0.00608 3.10890 D21 -1.12418 0.00000 0.00000 -0.00441 -0.00441 -1.12858 D22 -3.03613 0.00002 0.00000 -0.00683 -0.00681 -3.04294 D23 -0.92129 -0.00002 0.00000 -0.00696 -0.00695 -0.92823 D24 1.12274 -0.00003 0.00000 -0.00530 -0.00528 1.11747 D25 -0.99946 -0.00008 0.00000 -0.00561 -0.00561 -1.00507 D26 1.11538 -0.00012 0.00000 -0.00575 -0.00574 1.10964 D27 -3.12377 -0.00013 0.00000 -0.00409 -0.00407 -3.12784 D28 -0.17956 -0.00010 0.00000 -0.01021 -0.01022 -0.18977 D29 2.47628 -0.00001 0.00000 -0.00002 -0.00003 2.47625 D30 -2.15438 -0.00010 0.00000 -0.00658 -0.00656 -2.16094 D31 -3.10702 0.00004 0.00000 -0.00534 -0.00534 -3.11236 D32 -0.99224 0.00001 0.00000 -0.00626 -0.00625 -0.99849 D33 1.13011 0.00005 0.00000 -0.00440 -0.00440 1.12571 D34 0.92940 0.00000 0.00000 -0.00555 -0.00556 0.92385 D35 3.04419 -0.00002 0.00000 -0.00647 -0.00648 3.03771 D36 -1.11665 0.00002 0.00000 -0.00461 -0.00462 -1.12127 D37 -1.10786 0.00000 0.00000 -0.00640 -0.00641 -1.11427 D38 1.00692 -0.00002 0.00000 -0.00732 -0.00733 0.99959 D39 3.12927 0.00002 0.00000 -0.00546 -0.00547 3.12380 D40 -1.73731 0.00000 0.00000 -0.00413 -0.00414 -1.74145 D41 1.15431 0.00000 0.00000 -0.00239 -0.00240 1.15192 D42 0.09738 -0.00003 0.00000 -0.00584 -0.00584 0.09154 D43 2.98900 -0.00002 0.00000 -0.00410 -0.00409 2.98490 D44 2.80773 0.00001 0.00000 0.00465 0.00467 2.81240 D45 -0.58384 0.00001 0.00000 0.00640 0.00642 -0.57742 D46 -1.20518 0.00004 0.00000 -0.01193 -0.01192 -1.21709 D47 0.97065 0.00004 0.00000 -0.01266 -0.01266 0.95800 D48 2.97071 0.00003 0.00000 -0.01323 -0.01322 2.95748 D49 -2.99691 0.00001 0.00000 -0.00994 -0.00993 -3.00684 D50 -0.82108 0.00000 0.00000 -0.01067 -0.01067 -0.83175 D51 1.17897 0.00000 0.00000 -0.01125 -0.01124 1.16774 D52 0.56334 -0.00003 0.00000 -0.02006 -0.02007 0.54328 D53 2.73917 -0.00004 0.00000 -0.02080 -0.02081 2.71836 D54 -1.54396 -0.00004 0.00000 -0.02137 -0.02137 -1.56534 D55 -2.89449 -0.00002 0.00000 -0.00028 -0.00028 -2.89478 D56 -0.00131 -0.00002 0.00000 -0.00090 -0.00090 -0.00221 D57 -0.00186 -0.00002 0.00000 0.00136 0.00136 -0.00049 D58 2.89133 -0.00001 0.00000 0.00074 0.00075 2.89208 D59 -1.14999 -0.00003 0.00000 -0.00233 -0.00233 -1.15232 D60 -2.98578 0.00000 0.00000 -0.00333 -0.00334 -2.98912 D61 0.57691 0.00001 0.00000 0.00817 0.00815 0.58506 D62 1.74234 -0.00003 0.00000 -0.00307 -0.00306 1.73928 D63 -0.09345 0.00001 0.00000 -0.00407 -0.00407 -0.09752 D64 -2.81394 0.00001 0.00000 0.00743 0.00741 -2.80653 D65 -0.95184 -0.00001 0.00000 -0.01318 -0.01318 -0.96502 D66 -2.95101 -0.00001 0.00000 -0.01391 -0.01393 -2.96493 D67 1.22285 -0.00001 0.00000 -0.01284 -0.01285 1.21000 D68 -2.71129 0.00000 0.00000 -0.02194 -0.02193 -2.73322 D69 1.57273 0.00000 0.00000 -0.02268 -0.02268 1.55005 D70 -0.53660 0.00000 0.00000 -0.02161 -0.02160 -0.55821 D71 0.83891 0.00000 0.00000 -0.01056 -0.01055 0.82836 D72 -1.16025 0.00001 0.00000 -0.01129 -0.01130 -1.17155 D73 3.01360 0.00000 0.00000 -0.01022 -0.01023 3.00337 D74 -0.01699 0.00001 0.00000 0.02572 0.02572 0.00872 D75 -2.18596 0.00004 0.00000 0.02741 0.02742 -2.15855 D76 2.07826 0.00003 0.00000 0.02838 0.02838 2.10664 D77 2.14949 0.00001 0.00000 0.02683 0.02682 2.17632 D78 -0.01948 0.00003 0.00000 0.02852 0.02852 0.00905 D79 -2.03844 0.00003 0.00000 0.02950 0.02949 -2.00895 D80 -2.11564 0.00001 0.00000 0.02783 0.02783 -2.08781 D81 1.99857 0.00003 0.00000 0.02952 0.02953 2.02810 D82 -0.02039 0.00002 0.00000 0.03049 0.03049 0.01011 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.045165 0.001800 NO RMS Displacement 0.008848 0.001200 NO Predicted change in Energy=-1.212762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579227 -0.003111 0.172992 2 6 0 -0.714801 -0.690813 -0.872029 3 6 0 -0.718663 0.692533 -0.870905 4 1 0 -2.875344 -0.005802 1.225700 5 1 0 -0.387366 -1.341880 -1.671147 6 1 0 -0.388283 1.350470 -1.662785 7 1 0 -3.469761 -0.001222 -0.480441 8 8 0 -1.781708 1.141984 -0.092956 9 8 0 -1.781416 -1.146394 -0.099959 10 6 0 1.110886 1.367335 0.360748 11 1 0 0.972993 2.446230 0.308791 12 6 0 0.786569 0.705264 1.530226 13 1 0 0.320965 1.244620 2.351264 14 6 0 0.784484 -0.706159 1.528760 15 1 0 0.317792 -1.246136 2.348724 16 6 0 1.104646 -1.365403 0.355794 17 1 0 0.967346 -2.444336 0.302466 18 6 0 2.116230 -0.777990 -0.606821 19 1 0 1.950004 -1.172247 -1.618330 20 1 0 3.112292 -1.137858 -0.314498 21 6 0 2.114819 0.779664 -0.608848 22 1 0 1.938742 1.171384 -1.619788 23 1 0 3.113348 1.141703 -0.327479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245236 0.000000 3 C 2.243956 1.383352 0.000000 4 H 1.093565 3.088308 3.087829 0.000000 5 H 3.161867 1.081523 2.211105 4.045598 0.000000 6 H 3.162672 2.213311 1.081252 4.045774 2.692363 7 H 1.104549 2.866824 2.863965 1.806729 3.565993 8 O 1.420566 2.259290 1.391860 2.062111 3.256449 9 O 1.420598 1.393310 2.259525 2.062765 2.109556 10 C 3.940851 3.014771 2.306421 4.303914 3.703134 11 H 4.316941 3.752869 2.707182 4.654339 4.485589 12 C 3.697629 3.158160 2.833958 3.742720 3.977149 13 H 3.835728 3.899786 3.430452 3.612040 4.834409 14 C 3.694175 2.830526 3.158193 3.738541 3.466522 15 H 3.830357 3.427518 3.898549 3.604959 4.082374 16 C 3.931942 2.296303 3.010705 4.294830 2.516971 17 H 4.307496 2.698870 3.749583 4.643821 2.635489 18 C 4.822433 2.844762 3.204496 5.373101 2.778265 19 H 5.008956 2.808902 3.340335 5.721283 2.344112 20 H 5.823974 3.893242 4.282072 6.285343 3.758953 21 C 4.822663 3.199737 2.846908 5.374406 3.448240 22 H 5.000554 3.326892 2.802129 5.714717 3.424896 23 H 5.828077 4.278946 3.896329 6.292342 4.497625 6 7 8 9 10 6 H 0.000000 7 H 3.566583 0.000000 8 O 2.109375 2.075232 0.000000 9 O 3.258462 2.075258 2.288389 0.000000 10 C 2.518428 4.854160 2.936619 3.859598 0.000000 11 H 2.634554 5.133320 3.074221 4.545415 1.088912 12 C 3.462931 4.760068 3.069445 3.560995 1.382461 13 H 4.077601 4.892880 3.225830 4.018140 2.145038 14 C 3.973797 4.757355 3.554003 3.070891 2.402117 15 H 4.830436 4.888715 4.009092 3.226867 3.378058 16 C 3.698576 4.846181 3.849599 2.930022 2.732750 17 H 4.483357 5.125394 4.536006 3.066316 3.814817 18 C 3.452244 5.641155 4.375418 3.947692 2.559164 19 H 3.440009 5.660383 4.648452 4.028600 3.327213 20 H 4.501520 6.681534 5.403517 4.898416 3.276824 21 C 2.775270 5.640372 3.947195 4.375993 1.514383 22 H 2.334302 5.650223 4.021670 4.639133 2.155520 23 H 3.753405 6.683338 4.900672 5.407945 2.129418 11 12 13 14 15 11 H 0.000000 12 C 2.134859 0.000000 13 H 2.457785 1.087104 0.000000 14 C 3.385472 1.411425 2.167234 0.000000 15 H 4.268979 2.167407 2.490759 1.087069 0.000000 16 C 3.814196 2.401692 3.377614 1.383096 2.145958 17 H 4.890573 3.385270 4.268932 2.135062 2.458613 18 C 3.541318 2.921474 4.008016 2.517818 3.491244 19 H 4.214466 3.846041 4.924702 3.388192 4.290349 20 H 4.220282 3.494151 4.535857 3.000441 3.861826 21 C 2.218845 2.519012 3.492329 2.923496 4.010038 22 H 2.505459 3.386349 4.288569 3.843284 4.921481 23 H 2.586069 3.009228 3.870874 3.504829 4.547414 16 17 18 19 20 16 C 0.000000 17 H 1.088940 0.000000 18 C 1.514921 2.218884 0.000000 19 H 2.156178 2.504652 1.098281 0.000000 20 H 2.128781 2.586178 1.098680 1.747018 0.000000 21 C 2.559746 3.541378 1.557655 2.203673 2.181395 22 H 3.321736 4.208574 2.204011 2.343659 2.900621 23 H 3.284407 4.226326 2.181169 2.893792 2.279599 21 22 23 21 C 0.000000 22 H 1.098384 0.000000 23 H 1.098773 1.746610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587637 0.001831 0.208770 2 6 0 -0.755400 -0.692734 -0.887392 3 6 0 -0.757150 0.690611 -0.891337 4 1 0 -2.853043 0.003513 1.269638 5 1 0 -0.452302 -1.347280 -1.693242 6 1 0 -0.448932 1.345081 -1.694940 7 1 0 -3.496778 0.002737 -0.418518 8 8 0 -1.796464 1.144649 -0.084522 9 8 0 -1.799813 -1.143737 -0.082960 10 6 0 1.108428 1.367019 0.284108 11 1 0 0.970704 2.445935 0.232138 12 6 0 0.817236 0.709802 1.464986 13 1 0 0.376496 1.252942 2.297178 14 6 0 0.812989 -0.701611 1.468866 15 1 0 0.369510 -1.237798 2.304060 16 6 0 1.097941 -1.365705 0.289572 17 1 0 0.957530 -2.444605 0.244296 18 6 0 2.082008 -0.783487 -0.704218 19 1 0 1.885868 -1.181217 -1.708988 20 1 0 3.085602 -1.143875 -0.439610 21 6 0 2.082879 0.774148 -0.712038 22 1 0 1.878089 1.162408 -1.718896 23 1 0 3.089705 1.135618 -0.461155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531172 0.9986391 0.9271176 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 649.0923292351 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002036 0.000174 0.001007 Ang= 0.26 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) = -500.490583636 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056777 -0.000115253 0.000121850 2 6 -0.000203033 -0.000051383 -0.000354942 3 6 0.000412623 -0.000041886 0.000086136 4 1 -0.000020224 -0.000020187 0.000026577 5 1 0.000064398 -0.000020143 0.000048471 6 1 -0.000048348 -0.000039366 -0.000074065 7 1 0.000060406 -0.000001624 -0.000031812 8 8 -0.000270703 0.000108588 0.000056068 9 8 0.000122731 0.000140265 0.000105110 10 6 -0.000150441 0.000079963 -0.000106612 11 1 0.000067205 0.000011993 0.000044424 12 6 0.000067427 -0.000013690 0.000105148 13 1 0.000011285 0.000003429 0.000000962 14 6 -0.000062378 -0.000055021 -0.000100481 15 1 -0.000043619 0.000007709 -0.000021504 16 6 0.000145515 0.000059639 0.000130384 17 1 -0.000045327 0.000008613 -0.000025452 18 6 -0.000133122 -0.000036005 -0.000004262 19 1 -0.000008248 -0.000001584 -0.000008517 20 1 0.000007063 -0.000000859 -0.000009007 21 6 0.000102906 -0.000025192 -0.000009643 22 1 0.000001454 -0.000010013 0.000015048 23 1 -0.000020793 0.000012009 0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412623 RMS 0.000100403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299878 RMS 0.000039235 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 --- -0.03894 0.00026 0.00235 0.00353 0.00469 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02382 0.02529 0.02834 0.03217 0.03519 Eigenvalues --- 0.03611 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05474 0.07202 0.07205 0.07504 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09450 Eigenvalues --- 0.09545 0.10098 0.10657 0.10967 0.11803 Eigenvalues --- 0.11868 0.12638 0.14565 0.18600 0.18982 Eigenvalues --- 0.23133 0.25513 0.25769 0.25893 0.28657 Eigenvalues --- 0.29185 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31970 0.32740 0.33961 0.35264 0.35276 Eigenvalues --- 0.35973 0.36064 0.37272 0.38792 0.39085 Eigenvalues --- 0.41531 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56534 0.55820 -0.17553 0.17371 0.15691 D17 R5 D45 D61 D13 1 -0.15525 -0.12386 0.11875 -0.11652 -0.11304 RFO step: Lambda0=4.535995191D-11 Lambda=-6.56268033D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253026 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00003 0.00000 0.00012 0.00012 2.06666 R2 2.08730 -0.00003 0.00000 -0.00018 -0.00018 2.08712 R3 2.68448 0.00007 0.00000 -0.00015 -0.00015 2.68433 R4 2.68454 -0.00005 0.00000 0.00016 0.00015 2.68470 R5 2.61416 -0.00002 0.00000 0.00005 0.00006 2.61421 R6 2.04378 0.00000 0.00000 -0.00036 -0.00036 2.04342 R7 2.63297 -0.00003 0.00000 -0.00127 -0.00126 2.63171 R8 4.33938 -0.00005 0.00000 0.01358 0.01358 4.35296 R9 2.04327 0.00002 0.00000 0.00036 0.00036 2.04363 R10 2.63023 0.00030 0.00000 0.00249 0.00249 2.63272 R11 4.35850 0.00001 0.00000 -0.01364 -0.01364 4.34486 R12 2.05775 0.00000 0.00000 0.00008 0.00008 2.05783 R13 2.61247 0.00006 0.00000 0.00099 0.00099 2.61346 R14 2.86177 0.00005 0.00000 0.00059 0.00060 2.86236 R15 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R16 2.66721 0.00002 0.00000 0.00008 0.00008 2.66728 R17 2.05426 0.00000 0.00000 0.00007 0.00007 2.05434 R18 2.61367 -0.00007 0.00000 -0.00100 -0.00100 2.61267 R19 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05771 R20 2.86279 -0.00006 0.00000 -0.00069 -0.00069 2.86210 R21 2.07545 0.00001 0.00000 -0.00005 -0.00005 2.07540 R22 2.07620 0.00000 0.00000 0.00017 0.00017 2.07638 R23 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R24 2.07565 -0.00002 0.00000 0.00000 0.00000 2.07564 R25 2.07638 -0.00001 0.00000 -0.00018 -0.00018 2.07620 A1 1.92962 0.00002 0.00000 0.00040 0.00040 1.93002 A2 1.91157 0.00003 0.00000 0.00096 0.00096 1.91254 A3 1.91246 0.00003 0.00000 -0.00031 -0.00030 1.91215 A4 1.91825 -0.00001 0.00000 -0.00051 -0.00051 1.91773 A5 1.91824 -0.00005 0.00000 -0.00062 -0.00062 1.91762 A6 1.87284 -0.00003 0.00000 0.00007 0.00006 1.87290 A7 2.21860 0.00003 0.00000 0.00322 0.00320 2.22179 A8 1.90116 0.00000 0.00000 0.00115 0.00114 1.90230 A9 1.87083 0.00000 0.00000 -0.00359 -0.00359 1.86724 A10 2.03126 0.00002 0.00000 0.00129 0.00126 2.03252 A11 1.54914 -0.00001 0.00000 -0.00393 -0.00391 1.54523 A12 1.78668 -0.00008 0.00000 -0.00281 -0.00281 1.78387 A13 2.22313 -0.00004 0.00000 -0.00297 -0.00300 2.22013 A14 1.90234 -0.00003 0.00000 -0.00126 -0.00127 1.90107 A15 1.86585 0.00001 0.00000 0.00361 0.00360 1.86946 A16 2.03333 0.00004 0.00000 -0.00135 -0.00137 2.03196 A17 1.54148 0.00004 0.00000 0.00475 0.00476 1.54624 A18 1.78533 0.00002 0.00000 0.00199 0.00199 1.78732 A19 1.84743 -0.00004 0.00000 0.00064 0.00064 1.84807 A20 1.84756 0.00011 0.00000 0.00012 0.00013 1.84769 A21 1.73549 0.00005 0.00000 0.00158 0.00159 1.73708 A22 1.69666 -0.00002 0.00000 0.00244 0.00244 1.69910 A23 1.64128 -0.00001 0.00000 0.00133 0.00133 1.64261 A24 2.07734 0.00000 0.00000 -0.00072 -0.00072 2.07662 A25 2.02405 0.00002 0.00000 -0.00095 -0.00095 2.02310 A26 2.10749 -0.00002 0.00000 -0.00053 -0.00053 2.10696 A27 2.09644 0.00000 0.00000 -0.00002 -0.00002 2.09642 A28 2.06960 -0.00002 0.00000 -0.00074 -0.00074 2.06886 A29 2.09012 0.00002 0.00000 0.00016 0.00016 2.09028 A30 2.09045 -0.00001 0.00000 -0.00024 -0.00024 2.09021 A31 2.06824 0.00003 0.00000 0.00076 0.00076 2.06900 A32 2.09706 -0.00001 0.00000 -0.00014 -0.00014 2.09692 A33 1.70119 0.00000 0.00000 -0.00278 -0.00278 1.69841 A34 1.73654 -0.00003 0.00000 -0.00130 -0.00130 1.73524 A35 1.64628 -0.00001 0.00000 -0.00139 -0.00139 1.64489 A36 2.07671 -0.00001 0.00000 0.00072 0.00072 2.07743 A37 2.10440 0.00003 0.00000 0.00067 0.00066 2.10506 A38 2.02335 0.00000 0.00000 0.00092 0.00092 2.02427 A39 1.92299 0.00000 0.00000 0.00044 0.00044 1.92343 A40 1.88526 -0.00001 0.00000 -0.00020 -0.00020 1.88506 A41 1.96923 0.00002 0.00000 0.00019 0.00019 1.96942 A42 1.83867 0.00000 0.00000 -0.00020 -0.00020 1.83847 A43 1.93654 0.00000 0.00000 0.00010 0.00010 1.93664 A44 1.90574 -0.00001 0.00000 -0.00038 -0.00038 1.90536 A45 1.96907 -0.00002 0.00000 -0.00013 -0.00013 1.96894 A46 1.92263 0.00000 0.00000 -0.00048 -0.00048 1.92215 A47 1.88666 0.00000 0.00000 0.00015 0.00015 1.88680 A48 1.93690 0.00000 0.00000 -0.00016 -0.00016 1.93673 A49 1.90534 0.00002 0.00000 0.00047 0.00047 1.90581 A50 1.83782 0.00000 0.00000 0.00021 0.00021 1.83803 D1 2.37457 -0.00003 0.00000 -0.00339 -0.00339 2.37118 D2 -1.78546 0.00002 0.00000 -0.00260 -0.00260 -1.78806 D3 0.29988 -0.00006 0.00000 -0.00359 -0.00360 0.29629 D4 -2.37047 -0.00005 0.00000 -0.00085 -0.00085 -2.37132 D5 1.78899 -0.00007 0.00000 -0.00075 -0.00075 1.78824 D6 -0.29635 -0.00002 0.00000 0.00017 0.00017 -0.29618 D7 -0.00983 0.00007 0.00000 0.01681 0.01681 0.00698 D8 2.59006 0.00001 0.00000 0.00535 0.00537 2.59543 D9 -1.77547 0.00002 0.00000 0.00879 0.00881 -1.76666 D10 -2.59400 -0.00002 0.00000 0.00564 0.00563 -2.58837 D11 0.00588 -0.00008 0.00000 -0.00581 -0.00581 0.00007 D12 1.92354 -0.00007 0.00000 -0.00237 -0.00238 1.92117 D13 1.76814 0.00007 0.00000 0.01007 0.01006 1.77819 D14 -1.91517 0.00001 0.00000 -0.00139 -0.00138 -1.91655 D15 0.00249 0.00002 0.00000 0.00205 0.00205 0.00455 D16 0.18049 0.00006 0.00000 0.00340 0.00340 0.18389 D17 -2.47083 -0.00002 0.00000 -0.00713 -0.00712 -2.47795 D18 2.15743 0.00003 0.00000 -0.00151 -0.00151 2.15592 D19 0.99419 -0.00001 0.00000 -0.00168 -0.00168 0.99251 D20 3.10890 -0.00002 0.00000 -0.00202 -0.00202 3.10688 D21 -1.12858 -0.00003 0.00000 -0.00162 -0.00161 -1.13020 D22 -3.04294 0.00002 0.00000 -0.00051 -0.00051 -3.04345 D23 -0.92823 0.00000 0.00000 -0.00085 -0.00085 -0.92908 D24 1.11747 0.00000 0.00000 -0.00044 -0.00044 1.11703 D25 -1.00507 0.00003 0.00000 -0.00035 -0.00035 -1.00542 D26 1.10964 0.00001 0.00000 -0.00069 -0.00069 1.10895 D27 -3.12784 0.00001 0.00000 -0.00028 -0.00029 -3.12813 D28 -0.18977 0.00008 0.00000 0.00573 0.00573 -0.18404 D29 2.47625 0.00000 0.00000 -0.00490 -0.00490 2.47135 D30 -2.16094 0.00007 0.00000 0.00123 0.00123 -2.15971 D31 -3.11236 -0.00001 0.00000 -0.00211 -0.00211 -3.11447 D32 -0.99849 -0.00001 0.00000 -0.00181 -0.00181 -1.00030 D33 1.12571 -0.00003 0.00000 -0.00170 -0.00170 1.12401 D34 0.92385 0.00002 0.00000 -0.00143 -0.00143 0.92241 D35 3.03771 0.00002 0.00000 -0.00112 -0.00113 3.03658 D36 -1.12127 0.00000 0.00000 -0.00101 -0.00102 -1.12229 D37 -1.11427 -0.00003 0.00000 -0.00129 -0.00129 -1.11556 D38 0.99959 -0.00003 0.00000 -0.00098 -0.00098 0.99861 D39 3.12380 -0.00006 0.00000 -0.00087 -0.00087 3.12292 D40 -1.74145 -0.00002 0.00000 0.00186 0.00186 -1.73959 D41 1.15192 -0.00004 0.00000 -0.00079 -0.00080 1.15112 D42 0.09154 0.00003 0.00000 0.00501 0.00501 0.09655 D43 2.98490 0.00001 0.00000 0.00235 0.00235 2.98726 D44 2.81240 0.00001 0.00000 -0.00111 -0.00111 2.81129 D45 -0.57742 -0.00001 0.00000 -0.00377 -0.00377 -0.58119 D46 -1.21709 0.00003 0.00000 -0.00383 -0.00383 -1.22093 D47 0.95800 0.00002 0.00000 -0.00452 -0.00452 0.95348 D48 2.95748 0.00002 0.00000 -0.00444 -0.00444 2.95304 D49 -3.00684 -0.00002 0.00000 -0.00613 -0.00613 -3.01297 D50 -0.83175 -0.00003 0.00000 -0.00681 -0.00681 -0.83856 D51 1.16774 -0.00003 0.00000 -0.00674 -0.00674 1.16099 D52 0.54328 0.00000 0.00000 -0.00024 -0.00024 0.54304 D53 2.71836 -0.00001 0.00000 -0.00092 -0.00092 2.71745 D54 -1.56534 -0.00001 0.00000 -0.00085 -0.00085 -1.56618 D55 -2.89478 0.00003 0.00000 0.00440 0.00440 -2.89038 D56 -0.00221 0.00004 0.00000 0.00607 0.00607 0.00386 D57 -0.00049 0.00001 0.00000 0.00172 0.00172 0.00123 D58 2.89208 0.00002 0.00000 0.00339 0.00339 2.89547 D59 -1.15232 -0.00003 0.00000 -0.00098 -0.00098 -1.15330 D60 -2.98912 0.00000 0.00000 0.00205 0.00205 -2.98707 D61 0.58506 -0.00004 0.00000 -0.00420 -0.00420 0.58086 D62 1.73928 -0.00002 0.00000 0.00068 0.00068 1.73996 D63 -0.09752 0.00001 0.00000 0.00371 0.00371 -0.09381 D64 -2.80653 -0.00003 0.00000 -0.00254 -0.00254 -2.80907 D65 -0.96502 0.00001 0.00000 -0.00446 -0.00445 -0.96947 D66 -2.96493 0.00001 0.00000 -0.00434 -0.00434 -2.96927 D67 1.21000 0.00002 0.00000 -0.00385 -0.00385 1.20615 D68 -2.73322 0.00001 0.00000 -0.00045 -0.00045 -2.73367 D69 1.55005 0.00002 0.00000 -0.00033 -0.00033 1.54972 D70 -0.55821 0.00002 0.00000 0.00016 0.00016 -0.55805 D71 0.82836 -0.00002 0.00000 -0.00647 -0.00647 0.82189 D72 -1.17155 -0.00002 0.00000 -0.00635 -0.00635 -1.17791 D73 3.00337 -0.00001 0.00000 -0.00587 -0.00587 2.99751 D74 0.00872 -0.00002 0.00000 0.00171 0.00171 0.01044 D75 -2.15855 -0.00001 0.00000 0.00257 0.00257 -2.15597 D76 2.10664 -0.00002 0.00000 0.00214 0.00214 2.10878 D77 2.17632 -0.00001 0.00000 0.00251 0.00251 2.17882 D78 0.00905 0.00000 0.00000 0.00337 0.00337 0.01241 D79 -2.00895 -0.00001 0.00000 0.00293 0.00293 -2.00602 D80 -2.08781 -0.00001 0.00000 0.00210 0.00210 -2.08572 D81 2.02810 0.00000 0.00000 0.00296 0.00296 2.03106 D82 0.01011 -0.00001 0.00000 0.00253 0.00253 0.01263 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009126 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-3.287289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578487 -0.002298 0.174245 2 6 0 -0.716469 -0.688117 -0.875531 3 6 0 -0.716412 0.695249 -0.868954 4 1 0 -2.873095 -0.007934 1.227428 5 1 0 -0.385270 -1.339616 -1.672487 6 1 0 -0.390266 1.352917 -1.663070 7 1 0 -3.469628 0.000686 -0.478196 8 8 0 -1.781784 1.143408 -0.091086 9 8 0 -1.781073 -1.145007 -0.102665 10 6 0 1.108139 1.365862 0.358898 11 1 0 0.972707 2.445172 0.308169 12 6 0 0.786142 0.704422 1.529990 13 1 0 0.320728 1.244024 2.350916 14 6 0 0.783324 -0.707040 1.528305 15 1 0 0.314705 -1.246690 2.347437 16 6 0 1.107074 -1.366951 0.357327 17 1 0 0.967634 -2.445497 0.302754 18 6 0 2.118137 -0.779098 -0.604997 19 1 0 1.954833 -1.175921 -1.615950 20 1 0 3.114768 -1.135719 -0.310299 21 6 0 2.113169 0.778529 -0.610259 22 1 0 1.934790 1.167573 -1.621829 23 1 0 3.110882 1.143884 -0.330666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244881 0.000000 3 C 2.245475 1.383382 0.000000 4 H 1.093627 3.088061 3.088781 0.000000 5 H 3.163707 1.081334 2.212690 4.046252 0.000000 6 H 3.162380 2.211888 1.081443 4.046150 2.692555 7 H 1.104455 2.865695 2.866236 1.806954 3.568754 8 O 1.420485 2.259366 1.393177 2.062772 3.258296 9 O 1.420680 1.392642 2.259922 2.062667 2.109617 10 C 3.936644 3.011949 2.299202 4.300218 3.698162 11 H 4.314976 3.751261 2.702031 4.653273 4.482378 12 C 3.695704 3.159674 2.830669 3.740189 3.975695 13 H 3.833622 3.901142 3.427007 3.609726 4.833363 14 C 3.692142 2.833401 3.156339 3.734792 3.465664 15 H 3.826465 3.429700 3.896088 3.598750 4.081468 16 C 3.934356 2.303489 3.013559 4.294851 2.519519 17 H 4.308215 2.704245 3.751427 4.641976 2.637214 18 C 4.823786 2.848939 3.205939 5.372603 2.778625 19 H 5.013300 2.814610 3.345868 5.723450 2.346502 20 H 5.825168 3.898489 4.282813 6.284187 3.761302 21 C 4.820453 3.198167 2.842602 5.372005 3.443408 22 H 4.996414 3.321103 2.796209 5.711028 3.416320 23 H 5.825598 4.278051 3.890914 6.289858 4.493476 6 7 8 9 10 6 H 0.000000 7 H 3.565799 0.000000 8 O 2.109822 2.074726 0.000000 9 O 3.257121 2.074814 2.288445 0.000000 10 C 2.516692 4.849781 2.933193 3.855522 0.000000 11 H 2.633724 5.131103 3.072655 4.543289 1.088956 12 C 3.464119 4.758113 3.068361 3.560414 1.382983 13 H 4.077923 4.890456 3.223980 4.018096 2.145459 14 C 3.975627 4.755473 3.553359 3.070506 2.402070 15 H 4.831057 4.884805 4.006773 3.225775 3.377758 16 C 3.704283 4.849199 3.853372 2.932958 2.732813 17 H 4.487350 5.126694 4.538133 3.067741 3.814361 18 C 3.457903 5.643337 4.378300 3.948426 2.559305 19 H 3.449164 5.666010 4.654761 4.030879 3.328299 20 H 4.506503 6.683852 5.405432 4.900251 3.276018 21 C 2.775882 5.638271 3.946306 4.372958 1.514698 22 H 2.332797 5.645995 4.019537 4.632875 2.155447 23 H 3.751937 6.680702 4.898528 5.405759 2.129731 11 12 13 14 15 11 H 0.000000 12 C 2.134915 0.000000 13 H 2.457773 1.087061 0.000000 14 C 3.385415 1.411466 2.167334 0.000000 15 H 4.268656 2.167328 2.490724 1.087107 0.000000 16 C 3.814807 2.401816 3.377858 1.382565 2.145425 17 H 4.890674 3.385415 4.269194 2.134989 2.458491 18 C 3.541440 2.921166 4.007633 2.517517 3.491113 19 H 4.216529 3.846877 4.925693 3.388011 4.289925 20 H 4.218259 3.492174 4.533421 2.999977 3.862153 21 C 2.218527 2.519357 3.492576 2.923843 4.010480 22 H 2.506542 3.386423 4.288793 3.842316 4.920204 23 H 2.583264 3.009914 3.871159 3.507025 4.550350 16 17 18 19 20 16 C 0.000000 17 H 1.088891 0.000000 18 C 1.514558 2.219134 0.000000 19 H 2.156156 2.503560 1.098254 0.000000 20 H 2.128387 2.588733 1.098772 1.746937 0.000000 21 C 2.559597 3.541213 1.557644 2.203715 2.181175 22 H 3.320540 4.206387 2.203881 2.343587 2.901312 23 H 3.285251 4.228284 2.181435 2.893077 2.279697 21 22 23 21 C 0.000000 22 H 1.098384 0.000000 23 H 1.098676 1.746669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586905 -0.001761 0.209577 2 6 0 -0.755948 -0.689824 -0.892083 3 6 0 -0.755683 0.693553 -0.888295 4 1 0 -2.851014 -0.005258 1.270828 5 1 0 -0.447880 -1.342948 -1.696947 6 1 0 -0.452568 1.349600 -1.692809 7 1 0 -3.496492 -0.000027 -0.416895 8 8 0 -1.798170 1.143352 -0.080927 9 8 0 -1.797824 -1.145082 -0.087916 10 6 0 1.103532 1.366504 0.285071 11 1 0 0.966708 2.445719 0.236097 12 6 0 0.815437 0.707443 1.466291 13 1 0 0.373900 1.248729 2.299212 14 6 0 0.812552 -0.704019 1.467529 15 1 0 0.367746 -1.241987 2.300920 16 6 0 1.102385 -1.366307 0.289030 17 1 0 0.961415 -2.444951 0.240673 18 6 0 2.085280 -0.780463 -0.703235 19 1 0 1.892882 -1.179306 -1.708256 20 1 0 3.089992 -1.136562 -0.436687 21 6 0 2.080183 0.777151 -0.711486 22 1 0 1.872709 1.164173 -1.718271 23 1 0 3.085550 1.142996 -0.461521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529738 0.9988404 0.9273046 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 649.1003582810 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001047 0.000133 -0.000619 Ang= -0.14 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) = -500.490584582 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020366 -0.000018031 -0.000107427 2 6 0.000106613 0.000027674 0.000090922 3 6 -0.000317993 -0.000030727 -0.000038394 4 1 0.000004422 0.000019246 -0.000008965 5 1 -0.000046117 0.000021122 -0.000032119 6 1 0.000046570 0.000009113 0.000031563 7 1 -0.000043206 -0.000014577 0.000018789 8 8 0.000214630 -0.000019926 0.000012212 9 8 0.000029364 0.000007895 0.000031609 10 6 0.000034835 -0.000015961 0.000109915 11 1 -0.000034586 -0.000007987 -0.000013565 12 6 0.000005289 0.000029347 -0.000114479 13 1 0.000005470 0.000005676 0.000008670 14 6 -0.000030567 0.000026348 0.000084416 15 1 0.000000147 0.000006941 -0.000005535 16 6 -0.000028562 -0.000013406 -0.000078750 17 1 0.000033331 -0.000010033 0.000023472 18 6 0.000048246 -0.000012070 0.000008900 19 1 -0.000031840 0.000002017 -0.000004488 20 1 -0.000001929 -0.000007893 -0.000036592 21 6 -0.000045842 -0.000003220 -0.000008099 22 1 0.000028216 0.000003588 -0.000001446 23 1 0.000003143 -0.000005137 0.000029391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317993 RMS 0.000060230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176725 RMS 0.000022594 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00030 0.00337 0.00367 0.00536 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02302 Eigenvalues --- 0.02388 0.02530 0.02834 0.03216 0.03536 Eigenvalues --- 0.03622 0.04080 0.04362 0.04652 0.05188 Eigenvalues --- 0.05190 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09460 Eigenvalues --- 0.09553 0.10131 0.10658 0.10971 0.11803 Eigenvalues --- 0.11868 0.12643 0.14569 0.18601 0.18983 Eigenvalues --- 0.23146 0.25513 0.25809 0.25893 0.28658 Eigenvalues --- 0.29219 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31977 0.32748 0.33970 0.35264 0.35276 Eigenvalues --- 0.35974 0.36065 0.37333 0.38792 0.39098 Eigenvalues --- 0.41576 0.41598 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56256 -0.56075 -0.17532 0.17386 0.15678 D29 R5 D45 D61 D52 1 -0.15600 0.12383 -0.11807 0.11725 0.11347 RFO step: Lambda0=1.060652322D-08 Lambda=-4.02229825D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680822 RMS(Int)= 0.00002730 Iteration 2 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 -0.00001 0.00000 -0.00002 -0.00002 2.06664 R2 2.08712 0.00002 0.00000 -0.00001 -0.00001 2.08711 R3 2.68433 0.00001 0.00000 -0.00037 -0.00037 2.68396 R4 2.68470 -0.00002 0.00000 0.00038 0.00038 2.68508 R5 2.61421 -0.00004 0.00000 0.00001 0.00000 2.61421 R6 2.04342 0.00000 0.00000 0.00009 0.00009 2.04351 R7 2.63171 -0.00004 0.00000 -0.00017 -0.00018 2.63154 R8 4.35296 -0.00001 0.00000 -0.00164 -0.00164 4.35133 R9 2.04363 0.00000 0.00000 -0.00010 -0.00010 2.04353 R10 2.63272 -0.00018 0.00000 -0.00018 -0.00019 2.63254 R11 4.34486 0.00001 0.00000 0.00230 0.00230 4.34716 R12 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R13 2.61346 -0.00009 0.00000 -0.00027 -0.00027 2.61319 R14 2.86236 0.00000 0.00000 -0.00006 -0.00006 2.86231 R15 2.05425 0.00001 0.00000 0.00004 0.00004 2.05429 R16 2.66728 0.00000 0.00000 0.00000 0.00000 2.66729 R17 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R18 2.61267 0.00007 0.00000 0.00028 0.00028 2.61295 R19 2.05771 0.00000 0.00000 0.00007 0.00007 2.05777 R20 2.86210 0.00000 0.00000 0.00008 0.00008 2.86218 R21 2.07540 0.00001 0.00000 0.00017 0.00017 2.07557 R22 2.07638 -0.00001 0.00000 -0.00008 -0.00008 2.07630 R23 2.94352 0.00000 0.00000 -0.00003 -0.00002 2.94350 R24 2.07564 0.00000 0.00000 -0.00016 -0.00016 2.07549 R25 2.07620 0.00001 0.00000 0.00008 0.00008 2.07627 A1 1.93002 -0.00002 0.00000 -0.00008 -0.00008 1.92994 A2 1.91254 -0.00003 0.00000 0.00017 0.00017 1.91271 A3 1.91215 -0.00001 0.00000 -0.00027 -0.00027 1.91188 A4 1.91773 0.00004 0.00000 -0.00008 -0.00007 1.91766 A5 1.91762 0.00002 0.00000 0.00014 0.00014 1.91776 A6 1.87290 0.00000 0.00000 0.00011 0.00012 1.87302 A7 2.22179 -0.00001 0.00000 -0.00072 -0.00072 2.22107 A8 1.90230 0.00000 0.00000 -0.00038 -0.00038 1.90192 A9 1.86724 0.00002 0.00000 0.00048 0.00046 1.86770 A10 2.03252 0.00000 0.00000 -0.00020 -0.00020 2.03232 A11 1.54523 0.00001 0.00000 -0.00061 -0.00060 1.54463 A12 1.78387 -0.00002 0.00000 0.00288 0.00289 1.78676 A13 2.22013 0.00000 0.00000 0.00070 0.00070 2.22083 A14 1.90107 0.00004 0.00000 0.00050 0.00050 1.90157 A15 1.86946 -0.00001 0.00000 -0.00048 -0.00050 1.86896 A16 2.03196 -0.00001 0.00000 0.00001 0.00001 2.03197 A17 1.54624 0.00000 0.00000 0.00004 0.00005 1.54629 A18 1.78732 -0.00005 0.00000 -0.00202 -0.00201 1.78532 A19 1.84807 -0.00001 0.00000 -0.00004 -0.00005 1.84802 A20 1.84769 -0.00004 0.00000 0.00001 0.00001 1.84770 A21 1.73708 -0.00001 0.00000 -0.00173 -0.00173 1.73535 A22 1.69910 0.00000 0.00000 0.00055 0.00055 1.69965 A23 1.64261 0.00000 0.00000 0.00182 0.00181 1.64442 A24 2.07662 -0.00001 0.00000 0.00053 0.00053 2.07715 A25 2.02310 0.00000 0.00000 0.00073 0.00074 2.02384 A26 2.10696 0.00001 0.00000 -0.00156 -0.00157 2.10539 A27 2.09642 -0.00001 0.00000 0.00044 0.00044 2.09686 A28 2.06886 0.00002 0.00000 -0.00009 -0.00010 2.06876 A29 2.09028 -0.00001 0.00000 0.00004 0.00005 2.09033 A30 2.09021 0.00001 0.00000 -0.00003 -0.00002 2.09018 A31 2.06900 -0.00002 0.00000 0.00012 0.00011 2.06911 A32 2.09692 0.00002 0.00000 -0.00038 -0.00037 2.09654 A33 1.69841 -0.00002 0.00000 -0.00025 -0.00025 1.69816 A34 1.73524 0.00002 0.00000 0.00154 0.00154 1.73678 A35 1.64489 0.00001 0.00000 -0.00193 -0.00194 1.64295 A36 2.07743 0.00000 0.00000 -0.00044 -0.00044 2.07699 A37 2.10506 0.00000 0.00000 0.00149 0.00147 2.10653 A38 2.02427 -0.00001 0.00000 -0.00077 -0.00075 2.02351 A39 1.92343 0.00000 0.00000 -0.00075 -0.00073 1.92270 A40 1.88506 0.00001 0.00000 0.00102 0.00104 1.88610 A41 1.96942 -0.00002 0.00000 -0.00018 -0.00022 1.96919 A42 1.83847 -0.00001 0.00000 -0.00035 -0.00036 1.83811 A43 1.93664 0.00001 0.00000 0.00012 0.00013 1.93677 A44 1.90536 0.00001 0.00000 0.00016 0.00018 1.90554 A45 1.96894 0.00002 0.00000 0.00030 0.00026 1.96920 A46 1.92215 0.00000 0.00000 0.00077 0.00078 1.92293 A47 1.88680 -0.00001 0.00000 -0.00109 -0.00108 1.88572 A48 1.93673 -0.00001 0.00000 -0.00012 -0.00011 1.93662 A49 1.90581 0.00000 0.00000 -0.00026 -0.00025 1.90556 A50 1.83803 0.00000 0.00000 0.00037 0.00036 1.83839 D1 2.37118 0.00002 0.00000 -0.00151 -0.00151 2.36967 D2 -1.78806 0.00000 0.00000 -0.00154 -0.00154 -1.78960 D3 0.29629 0.00004 0.00000 -0.00135 -0.00135 0.29494 D4 -2.37132 0.00002 0.00000 -0.00034 -0.00034 -2.37167 D5 1.78824 0.00003 0.00000 -0.00016 -0.00016 1.78808 D6 -0.29618 -0.00002 0.00000 -0.00022 -0.00022 -0.29640 D7 0.00698 -0.00005 0.00000 -0.00750 -0.00750 -0.00051 D8 2.59543 0.00001 0.00000 -0.00515 -0.00515 2.59028 D9 -1.76666 -0.00003 0.00000 -0.00748 -0.00747 -1.77413 D10 -2.58837 -0.00003 0.00000 -0.00488 -0.00488 -2.59325 D11 0.00007 0.00003 0.00000 -0.00254 -0.00254 -0.00247 D12 1.92117 -0.00002 0.00000 -0.00486 -0.00486 1.91631 D13 1.77819 -0.00002 0.00000 -0.00825 -0.00825 1.76994 D14 -1.91655 0.00004 0.00000 -0.00590 -0.00591 -1.92246 D15 0.00455 -0.00001 0.00000 -0.00823 -0.00823 -0.00368 D16 0.18389 0.00000 0.00000 0.00162 0.00162 0.18551 D17 -2.47795 0.00002 0.00000 0.00409 0.00409 -2.47385 D18 2.15592 0.00001 0.00000 0.00335 0.00334 2.15926 D19 0.99251 0.00000 0.00000 0.00704 0.00705 0.99956 D20 3.10688 0.00000 0.00000 0.00690 0.00691 3.11379 D21 -1.13020 -0.00001 0.00000 0.00594 0.00596 -1.12424 D22 -3.04345 -0.00001 0.00000 0.00615 0.00615 -3.03730 D23 -0.92908 -0.00001 0.00000 0.00601 0.00601 -0.92307 D24 1.11703 -0.00001 0.00000 0.00505 0.00506 1.12209 D25 -1.00542 0.00000 0.00000 0.00604 0.00604 -0.99938 D26 1.10895 0.00000 0.00000 0.00590 0.00590 1.11485 D27 -3.12813 0.00000 0.00000 0.00494 0.00495 -3.12318 D28 -0.18404 -0.00004 0.00000 0.00233 0.00233 -0.18171 D29 2.47135 0.00001 0.00000 0.00462 0.00462 2.47597 D30 -2.15971 -0.00002 0.00000 0.00362 0.00364 -2.15608 D31 -3.11447 0.00000 0.00000 0.00692 0.00691 -3.10756 D32 -1.00030 -0.00001 0.00000 0.00719 0.00718 -0.99312 D33 1.12401 0.00000 0.00000 0.00605 0.00603 1.13004 D34 0.92241 0.00000 0.00000 0.00625 0.00625 0.92867 D35 3.03658 -0.00001 0.00000 0.00653 0.00653 3.04311 D36 -1.12229 0.00000 0.00000 0.00538 0.00537 -1.11691 D37 -1.11556 0.00001 0.00000 0.00641 0.00640 -1.10916 D38 0.99861 0.00000 0.00000 0.00668 0.00668 1.00529 D39 3.12292 0.00001 0.00000 0.00553 0.00552 3.12845 D40 -1.73959 0.00000 0.00000 -0.00003 -0.00003 -1.73962 D41 1.15112 0.00001 0.00000 0.00175 0.00174 1.15286 D42 0.09655 -0.00001 0.00000 -0.00158 -0.00158 0.09497 D43 2.98726 -0.00001 0.00000 0.00020 0.00020 2.98745 D44 2.81129 0.00000 0.00000 -0.00217 -0.00216 2.80913 D45 -0.58119 0.00001 0.00000 -0.00039 -0.00038 -0.58158 D46 -1.22093 0.00000 0.00000 0.01022 0.01023 -1.21070 D47 0.95348 0.00001 0.00000 0.01088 0.01088 0.96436 D48 2.95304 0.00000 0.00000 0.01111 0.01112 2.96416 D49 -3.01297 0.00001 0.00000 0.01110 0.01111 -3.00186 D50 -0.83856 0.00001 0.00000 0.01176 0.01175 -0.82681 D51 1.16099 0.00001 0.00000 0.01200 0.01200 1.17299 D52 0.54304 0.00000 0.00000 0.01170 0.01170 0.55474 D53 2.71745 0.00000 0.00000 0.01235 0.01234 2.72979 D54 -1.56618 0.00000 0.00000 0.01259 0.01259 -1.55359 D55 -2.89038 0.00000 0.00000 -0.00379 -0.00379 -2.89417 D56 0.00386 0.00000 0.00000 -0.00515 -0.00515 -0.00130 D57 0.00123 0.00000 0.00000 -0.00196 -0.00196 -0.00073 D58 2.89547 0.00000 0.00000 -0.00333 -0.00333 2.89214 D59 -1.15330 0.00000 0.00000 0.00189 0.00189 -1.15140 D60 -2.98707 -0.00001 0.00000 0.00035 0.00035 -2.98672 D61 0.58086 0.00000 0.00000 -0.00021 -0.00022 0.58064 D62 1.73996 0.00000 0.00000 0.00057 0.00057 1.74054 D63 -0.09381 -0.00001 0.00000 -0.00097 -0.00097 -0.09478 D64 -2.80907 0.00000 0.00000 -0.00153 -0.00154 -2.81061 D65 -0.96947 0.00000 0.00000 0.01089 0.01089 -0.95858 D66 -2.96927 0.00000 0.00000 0.01114 0.01113 -2.95814 D67 1.20615 -0.00001 0.00000 0.01035 0.01034 1.21649 D68 -2.73367 0.00001 0.00000 0.01209 0.01210 -2.72157 D69 1.54972 0.00001 0.00000 0.01234 0.01234 1.56206 D70 -0.55805 0.00001 0.00000 0.01155 0.01155 -0.54650 D71 0.82189 0.00002 0.00000 0.01149 0.01150 0.83339 D72 -1.17791 0.00002 0.00000 0.01174 0.01174 -1.16617 D73 2.99751 0.00001 0.00000 0.01095 0.01095 3.00845 D74 0.01044 0.00000 0.00000 -0.01593 -0.01593 -0.00549 D75 -2.15597 -0.00001 0.00000 -0.01707 -0.01706 -2.17304 D76 2.10878 -0.00001 0.00000 -0.01729 -0.01730 2.09149 D77 2.17882 -0.00001 0.00000 -0.01695 -0.01696 2.16187 D78 0.01241 -0.00002 0.00000 -0.01810 -0.01810 -0.00568 D79 -2.00602 -0.00002 0.00000 -0.01832 -0.01833 -2.02434 D80 -2.08572 -0.00001 0.00000 -0.01721 -0.01721 -2.10292 D81 2.03106 -0.00002 0.00000 -0.01836 -0.01835 2.01271 D82 0.01263 -0.00001 0.00000 -0.01858 -0.01858 -0.00595 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031079 0.001800 NO RMS Displacement 0.006808 0.001200 NO Predicted change in Energy=-2.018961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578823 0.001407 0.173825 2 6 0 -0.717224 -0.692747 -0.871416 3 6 0 -0.715942 0.690634 -0.872865 4 1 0 -2.873297 0.003066 1.227048 5 1 0 -0.389109 -1.348557 -1.666173 6 1 0 -0.386145 1.343963 -1.668978 7 1 0 -3.470094 0.000124 -0.478436 8 8 0 -1.782008 1.144872 -0.099664 9 8 0 -1.781686 -1.143672 -0.095027 10 6 0 1.105450 1.366020 0.359335 11 1 0 0.966000 2.444714 0.307242 12 6 0 0.783497 0.703905 1.529888 13 1 0 0.315380 1.241944 2.350332 14 6 0 0.786626 -0.707559 1.528799 15 1 0 0.321457 -1.248799 2.348826 16 6 0 1.109899 -1.366801 0.357137 17 1 0 0.974355 -2.445945 0.303851 18 6 0 2.115345 -0.776832 -0.609833 19 1 0 1.941413 -1.166982 -1.621709 20 1 0 3.113323 -1.138920 -0.326746 21 6 0 2.115856 0.780794 -0.605451 22 1 0 1.947927 1.176581 -1.616102 23 1 0 3.112346 1.140627 -0.314405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244979 0.000000 3 C 2.245199 1.383383 0.000000 4 H 1.093616 3.088100 3.088133 0.000000 5 H 3.162726 1.081380 2.212342 4.045838 0.000000 6 H 3.163260 2.212217 1.081388 4.046096 2.692523 7 H 1.104450 2.865798 2.866658 1.806890 3.566808 8 O 1.420290 2.259693 1.393079 2.062717 3.257500 9 O 1.420884 1.392550 2.259540 2.062645 2.109443 10 C 3.933249 3.012542 2.300420 4.294299 3.702069 11 H 4.307356 3.750486 2.701551 4.641971 4.485487 12 C 3.692913 3.157382 2.832264 3.735644 3.975225 13 H 3.827862 3.897302 3.428786 3.600590 4.831078 14 C 3.696597 2.832458 3.159216 3.740465 3.464257 15 H 3.834745 3.428996 3.900884 3.609987 4.078611 16 C 3.938561 2.302623 3.013245 4.301062 2.518163 17 H 4.316423 2.704883 3.752318 4.653426 2.635201 18 C 4.822342 2.845864 3.199817 5.372981 2.777591 19 H 5.002160 2.802889 3.327618 5.715406 2.338008 20 H 5.826786 3.894718 4.278877 6.289518 3.755669 21 C 4.822315 3.204435 2.845825 5.371645 3.454580 22 H 5.007627 3.339456 2.807978 5.718814 3.441012 23 H 5.824568 4.282187 3.894889 6.284747 4.503721 6 7 8 9 10 6 H 0.000000 7 H 3.568477 0.000000 8 O 2.109696 2.074500 0.000000 9 O 3.257788 2.075088 2.288549 0.000000 10 C 2.517816 4.848003 2.932065 3.852344 0.000000 11 H 2.635412 5.125645 3.067036 4.537413 1.088918 12 C 3.465614 4.756229 3.071110 3.554441 1.382839 13 H 4.081348 4.886089 3.226600 4.008570 2.145618 14 C 3.976168 4.759146 3.561078 3.069728 2.401879 15 H 4.833825 4.891736 4.018624 3.225939 3.377868 16 C 3.700207 4.852113 3.857499 2.935218 2.732825 17 H 4.484018 5.133064 4.544703 3.074212 3.814621 18 C 3.446304 5.640749 4.375224 3.947967 2.559489 19 H 3.424122 5.652753 4.639521 4.024024 3.322569 20 H 4.495840 6.682949 5.406620 4.900493 3.282831 21 C 2.776376 5.641668 3.947369 4.376636 1.514669 22 H 2.340663 5.659795 4.026537 4.648360 2.155923 23 H 3.757081 6.682527 4.899065 5.405340 2.128933 11 12 13 14 15 11 H 0.000000 12 C 2.135085 0.000000 13 H 2.458491 1.087082 0.000000 14 C 3.385440 1.411467 2.167383 0.000000 15 H 4.269138 2.167300 2.490750 1.087091 0.000000 16 C 3.814557 2.402021 3.377815 1.382714 2.145318 17 H 4.890668 3.385431 4.268824 2.134883 2.457917 18 C 3.541240 2.923150 4.009726 2.518738 3.492055 19 H 4.209114 3.843638 4.921790 3.386783 4.289067 20 H 4.225562 3.503024 4.545739 3.007098 3.868498 21 C 2.218966 2.518088 3.491565 2.921826 4.008350 22 H 2.504315 3.387709 4.289764 3.845647 4.924279 23 H 2.587255 3.002612 3.864467 3.496021 4.537754 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514601 2.218696 0.000000 19 H 2.155730 2.505739 1.098345 0.000000 20 H 2.129163 2.584793 1.098730 1.746737 0.000000 21 C 2.559431 3.541426 1.557632 2.203870 2.181265 22 H 3.326372 4.213876 2.203730 2.343579 2.895191 23 H 3.278408 4.220988 2.181270 2.899170 2.279580 21 22 23 21 C 0.000000 22 H 1.098300 0.000000 23 H 1.098717 1.746877 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587137 -0.000039 0.209792 2 6 0 -0.756436 -0.691408 -0.890423 3 6 0 -0.755729 0.691974 -0.889292 4 1 0 -2.850877 -0.000488 1.271129 5 1 0 -0.451306 -1.345579 -1.695619 6 1 0 -0.449461 1.346943 -1.693415 7 1 0 -3.496988 -0.000488 -0.416293 8 8 0 -1.799048 1.144289 -0.084577 9 8 0 -1.797711 -1.144259 -0.084279 10 6 0 1.100446 1.365843 0.290729 11 1 0 0.959125 2.444572 0.244752 12 6 0 0.812904 0.701387 1.468890 13 1 0 0.368623 1.237677 2.303609 14 6 0 0.816543 -0.710070 1.465040 15 1 0 0.375612 -1.253055 2.297215 16 6 0 1.105881 -1.366967 0.283233 17 1 0 0.969260 -2.446068 0.231867 18 6 0 2.082571 -0.774739 -0.711432 19 1 0 1.879454 -1.163063 -1.718561 20 1 0 3.088494 -1.136920 -0.458153 21 6 0 2.082610 0.782876 -0.704120 22 1 0 1.885226 1.180488 -1.708713 23 1 0 3.086999 1.142599 -0.441477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528741 0.9986366 0.9271354 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 649.0744936049 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001505 -0.000091 -0.000247 Ang= -0.18 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) = -500.490585732 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000019919 -0.000167260 -0.000061648 2 6 0.000051583 0.000044810 -0.000084994 3 6 -0.000174517 -0.000043249 0.000023188 4 1 -0.000002772 0.000018822 0.000001402 5 1 0.000035591 0.000006360 0.000007052 6 1 -0.000022949 -0.000012480 -0.000014653 7 1 -0.000037038 -0.000026766 0.000009334 8 8 0.000252533 0.000069558 0.000041072 9 8 -0.000037922 0.000118505 0.000067141 10 6 -0.000014831 -0.000023574 0.000032305 11 1 0.000012344 0.000000636 0.000017579 12 6 0.000019604 0.000027654 -0.000052404 13 1 -0.000004974 -0.000002245 -0.000001362 14 6 -0.000036866 0.000003332 0.000016126 15 1 -0.000007045 0.000000782 -0.000006030 16 6 0.000015004 -0.000017862 0.000018004 17 1 -0.000006439 -0.000002402 0.000002703 18 6 0.000007305 -0.000010015 -0.000003220 19 1 -0.000002690 -0.000005255 -0.000001217 20 1 -0.000004675 -0.000001093 -0.000006077 21 6 -0.000019261 0.000016560 -0.000000593 22 1 -0.000003195 -0.000004695 -0.000001003 23 1 0.000001131 0.000009876 -0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252533 RMS 0.000051345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115911 RMS 0.000022076 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00060 0.00323 0.00352 0.00533 Eigenvalues --- 0.01346 0.01444 0.01497 0.01602 0.02302 Eigenvalues --- 0.02407 0.02535 0.02834 0.03216 0.03535 Eigenvalues --- 0.03623 0.04080 0.04362 0.04650 0.05188 Eigenvalues --- 0.05190 0.05475 0.07194 0.07203 0.07505 Eigenvalues --- 0.07544 0.07950 0.08525 0.09195 0.09483 Eigenvalues --- 0.09574 0.10151 0.10659 0.10977 0.11803 Eigenvalues --- 0.11868 0.12655 0.14570 0.18602 0.18983 Eigenvalues --- 0.23159 0.25514 0.25825 0.25894 0.28658 Eigenvalues --- 0.29238 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31983 0.32750 0.33972 0.35264 0.35276 Eigenvalues --- 0.35974 0.36065 0.37352 0.38792 0.39102 Eigenvalues --- 0.41578 0.41601 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56187 0.56152 0.17466 -0.17431 -0.15706 D29 R5 D45 D61 D52 1 0.15697 -0.12380 0.11768 -0.11750 -0.11215 RFO step: Lambda0=1.683006300D-08 Lambda=-1.48606368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239933 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06664 0.00000 0.00000 -0.00005 -0.00005 2.06658 R2 2.08711 0.00003 0.00000 0.00012 0.00012 2.08722 R3 2.68396 0.00011 0.00000 0.00065 0.00065 2.68461 R4 2.68508 -0.00010 0.00000 -0.00078 -0.00078 2.68430 R5 2.61421 -0.00006 0.00000 -0.00001 -0.00001 2.61420 R6 2.04351 0.00000 0.00000 0.00001 0.00001 2.04352 R7 2.63154 0.00001 0.00000 0.00054 0.00054 2.63207 R8 4.35133 -0.00002 0.00000 -0.00172 -0.00172 4.34961 R9 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R10 2.63254 -0.00012 0.00000 -0.00048 -0.00048 2.63205 R11 4.34716 0.00000 0.00000 0.00049 0.00049 4.34765 R12 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R13 2.61319 -0.00005 0.00000 -0.00010 -0.00010 2.61309 R14 2.86231 -0.00001 0.00000 -0.00007 -0.00007 2.86224 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.66729 0.00000 0.00000 -0.00004 -0.00004 2.66725 R17 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R18 2.61295 0.00001 0.00000 0.00007 0.00008 2.61303 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86218 0.00000 0.00000 0.00006 0.00006 2.86224 R21 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R22 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R23 2.94350 0.00002 0.00000 0.00005 0.00005 2.94355 R24 2.07549 0.00000 0.00000 0.00004 0.00004 2.07552 R25 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 A1 1.92994 -0.00002 0.00000 0.00000 0.00000 1.92994 A2 1.91271 -0.00002 0.00000 -0.00060 -0.00059 1.91211 A3 1.91188 0.00001 0.00000 0.00045 0.00045 1.91233 A4 1.91766 0.00005 0.00000 0.00032 0.00032 1.91798 A5 1.91776 0.00001 0.00000 0.00012 0.00012 1.91788 A6 1.87302 -0.00003 0.00000 -0.00030 -0.00030 1.87272 A7 2.22107 0.00000 0.00000 0.00004 0.00004 2.22111 A8 1.90192 -0.00002 0.00000 -0.00031 -0.00031 1.90161 A9 1.86770 0.00002 0.00000 0.00045 0.00045 1.86814 A10 2.03232 0.00002 0.00000 0.00014 0.00014 2.03246 A11 1.54463 0.00000 0.00000 0.00089 0.00089 1.54552 A12 1.78676 -0.00004 0.00000 -0.00125 -0.00125 1.78551 A13 2.22083 -0.00002 0.00000 -0.00008 -0.00008 2.22074 A14 1.90157 0.00004 0.00000 0.00008 0.00008 1.90165 A15 1.86896 -0.00001 0.00000 -0.00037 -0.00037 1.86859 A16 2.03197 0.00000 0.00000 0.00047 0.00047 2.03244 A17 1.54629 0.00002 0.00000 -0.00023 -0.00023 1.54605 A18 1.78532 -0.00006 0.00000 -0.00023 -0.00022 1.78509 A19 1.84802 -0.00002 0.00000 -0.00056 -0.00056 1.84746 A20 1.84770 0.00002 0.00000 -0.00013 -0.00013 1.84756 A21 1.73535 0.00001 0.00000 0.00069 0.00069 1.73604 A22 1.69965 -0.00001 0.00000 -0.00078 -0.00078 1.69887 A23 1.64442 0.00001 0.00000 -0.00039 -0.00039 1.64403 A24 2.07715 -0.00001 0.00000 -0.00020 -0.00020 2.07695 A25 2.02384 0.00000 0.00000 -0.00015 -0.00015 2.02369 A26 2.10539 0.00001 0.00000 0.00057 0.00057 2.10596 A27 2.09686 -0.00001 0.00000 -0.00017 -0.00017 2.09670 A28 2.06876 0.00001 0.00000 0.00015 0.00015 2.06891 A29 2.09033 -0.00001 0.00000 -0.00009 -0.00009 2.09024 A30 2.09018 0.00001 0.00000 0.00008 0.00008 2.09026 A31 2.06911 -0.00001 0.00000 -0.00015 -0.00015 2.06896 A32 2.09654 0.00000 0.00000 0.00013 0.00013 2.09668 A33 1.69816 -0.00002 0.00000 0.00030 0.00030 1.69846 A34 1.73678 0.00001 0.00000 -0.00048 -0.00048 1.73630 A35 1.64295 0.00000 0.00000 0.00070 0.00070 1.64365 A36 2.07699 0.00000 0.00000 0.00004 0.00004 2.07703 A37 2.10653 0.00001 0.00000 -0.00043 -0.00043 2.10610 A38 2.02351 0.00000 0.00000 0.00017 0.00017 2.02369 A39 1.92270 0.00000 0.00000 0.00005 0.00006 1.92275 A40 1.88610 0.00000 0.00000 -0.00014 -0.00014 1.88596 A41 1.96919 -0.00001 0.00000 0.00001 0.00001 1.96920 A42 1.83811 0.00000 0.00000 0.00012 0.00012 1.83822 A43 1.93677 0.00001 0.00000 -0.00008 -0.00007 1.93670 A44 1.90554 0.00001 0.00000 0.00004 0.00004 1.90558 A45 1.96920 0.00000 0.00000 -0.00004 -0.00004 1.96915 A46 1.92293 0.00000 0.00000 -0.00015 -0.00015 1.92278 A47 1.88572 0.00000 0.00000 0.00023 0.00023 1.88595 A48 1.93662 0.00000 0.00000 0.00004 0.00004 1.93667 A49 1.90556 0.00000 0.00000 0.00004 0.00004 1.90560 A50 1.83839 0.00000 0.00000 -0.00012 -0.00012 1.83827 D1 2.36967 0.00001 0.00000 0.00418 0.00418 2.37386 D2 -1.78960 0.00001 0.00000 0.00401 0.00401 -1.78560 D3 0.29494 0.00003 0.00000 0.00415 0.00415 0.29909 D4 -2.37167 0.00002 0.00000 -0.00206 -0.00206 -2.37373 D5 1.78808 0.00003 0.00000 -0.00242 -0.00242 1.78565 D6 -0.29640 -0.00002 0.00000 -0.00270 -0.00270 -0.29910 D7 -0.00051 0.00001 0.00000 0.00117 0.00117 0.00066 D8 2.59028 0.00005 0.00000 0.00223 0.00223 2.59251 D9 -1.77413 -0.00001 0.00000 0.00183 0.00183 -1.77230 D10 -2.59325 -0.00001 0.00000 0.00141 0.00141 -2.59185 D11 -0.00247 0.00002 0.00000 0.00247 0.00247 0.00000 D12 1.91631 -0.00003 0.00000 0.00207 0.00207 1.91838 D13 1.76994 0.00003 0.00000 0.00277 0.00277 1.77271 D14 -1.92246 0.00007 0.00000 0.00383 0.00383 -1.91863 D15 -0.00368 0.00001 0.00000 0.00343 0.00343 -0.00025 D16 0.18551 0.00001 0.00000 0.00023 0.00023 0.18574 D17 -2.47385 -0.00001 0.00000 0.00045 0.00045 -2.47340 D18 2.15926 0.00001 0.00000 0.00003 0.00003 2.15930 D19 0.99956 -0.00001 0.00000 -0.00290 -0.00290 0.99665 D20 3.11379 -0.00002 0.00000 -0.00290 -0.00290 3.11089 D21 -1.12424 -0.00001 0.00000 -0.00265 -0.00264 -1.12688 D22 -3.03730 0.00000 0.00000 -0.00243 -0.00243 -3.03973 D23 -0.92307 -0.00001 0.00000 -0.00243 -0.00243 -0.92550 D24 1.12209 0.00000 0.00000 -0.00217 -0.00217 1.11992 D25 -0.99938 0.00002 0.00000 -0.00218 -0.00218 -1.00157 D26 1.11485 0.00001 0.00000 -0.00218 -0.00218 1.11267 D27 -3.12318 0.00001 0.00000 -0.00193 -0.00192 -3.12510 D28 -0.18171 -0.00003 0.00000 -0.00400 -0.00400 -0.18572 D29 2.47597 0.00000 0.00000 -0.00325 -0.00325 2.47272 D30 -2.15608 -0.00001 0.00000 -0.00352 -0.00351 -2.15959 D31 -3.10756 -0.00001 0.00000 -0.00286 -0.00286 -3.11042 D32 -0.99312 -0.00002 0.00000 -0.00311 -0.00311 -0.99622 D33 1.13004 -0.00001 0.00000 -0.00273 -0.00273 1.12731 D34 0.92867 0.00000 0.00000 -0.00260 -0.00260 0.92607 D35 3.04311 -0.00001 0.00000 -0.00285 -0.00285 3.04026 D36 -1.11691 0.00000 0.00000 -0.00248 -0.00248 -1.11939 D37 -1.10916 0.00001 0.00000 -0.00301 -0.00301 -1.11216 D38 1.00529 0.00000 0.00000 -0.00326 -0.00326 1.00203 D39 3.12845 0.00001 0.00000 -0.00288 -0.00288 3.12556 D40 -1.73962 0.00001 0.00000 0.00001 0.00001 -1.73961 D41 1.15286 0.00000 0.00000 -0.00049 -0.00049 1.15237 D42 0.09497 0.00000 0.00000 0.00029 0.00029 0.09526 D43 2.98745 0.00000 0.00000 -0.00021 -0.00021 2.98724 D44 2.80913 0.00001 0.00000 0.00082 0.00082 2.80995 D45 -0.58158 0.00000 0.00000 0.00032 0.00032 -0.58125 D46 -1.21070 0.00000 0.00000 -0.00269 -0.00269 -1.21339 D47 0.96436 0.00000 0.00000 -0.00278 -0.00278 0.96158 D48 2.96416 0.00000 0.00000 -0.00288 -0.00288 2.96128 D49 -3.00186 -0.00001 0.00000 -0.00324 -0.00324 -3.00510 D50 -0.82681 -0.00001 0.00000 -0.00333 -0.00333 -0.83014 D51 1.17299 -0.00001 0.00000 -0.00343 -0.00342 1.16957 D52 0.55474 -0.00001 0.00000 -0.00374 -0.00374 0.55099 D53 2.72979 -0.00001 0.00000 -0.00383 -0.00383 2.72596 D54 -1.55359 -0.00001 0.00000 -0.00393 -0.00393 -1.55752 D55 -2.89417 0.00001 0.00000 0.00112 0.00112 -2.89305 D56 -0.00130 0.00001 0.00000 0.00139 0.00139 0.00009 D57 -0.00073 0.00000 0.00000 0.00061 0.00061 -0.00012 D58 2.89214 0.00000 0.00000 0.00088 0.00088 2.89302 D59 -1.15140 0.00000 0.00000 -0.00073 -0.00073 -1.15213 D60 -2.98672 0.00000 0.00000 -0.00035 -0.00035 -2.98707 D61 0.58064 -0.00001 0.00000 0.00019 0.00019 0.58083 D62 1.74054 0.00000 0.00000 -0.00047 -0.00047 1.74007 D63 -0.09478 0.00000 0.00000 -0.00009 -0.00009 -0.09487 D64 -2.81061 -0.00001 0.00000 0.00045 0.00045 -2.81016 D65 -0.95858 -0.00001 0.00000 -0.00286 -0.00286 -0.96144 D66 -2.95814 -0.00001 0.00000 -0.00295 -0.00295 -2.96108 D67 1.21649 -0.00001 0.00000 -0.00291 -0.00291 1.21358 D68 -2.72157 0.00001 0.00000 -0.00356 -0.00356 -2.72513 D69 1.56206 0.00001 0.00000 -0.00365 -0.00365 1.55841 D70 -0.54650 0.00001 0.00000 -0.00361 -0.00361 -0.55011 D71 0.83339 0.00000 0.00000 -0.00301 -0.00301 0.83038 D72 -1.16617 0.00000 0.00000 -0.00310 -0.00310 -1.16927 D73 3.00845 0.00000 0.00000 -0.00306 -0.00306 3.00540 D74 -0.00549 0.00000 0.00000 0.00497 0.00497 -0.00052 D75 -2.17304 0.00000 0.00000 0.00516 0.00516 -2.16788 D76 2.09149 0.00000 0.00000 0.00526 0.00526 2.09675 D77 2.16187 0.00000 0.00000 0.00499 0.00499 2.16686 D78 -0.00568 0.00000 0.00000 0.00518 0.00518 -0.00050 D79 -2.02434 0.00000 0.00000 0.00528 0.00528 -2.01906 D80 -2.10292 0.00000 0.00000 0.00511 0.00511 -2.09781 D81 2.01271 0.00000 0.00000 0.00531 0.00531 2.01802 D82 -0.00595 0.00000 0.00000 0.00541 0.00541 -0.00054 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-7.346465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578758 -0.000665 0.173731 2 6 0 -0.716494 -0.691265 -0.872204 3 6 0 -0.716603 0.692110 -0.871045 4 1 0 -2.875435 -0.001448 1.226308 5 1 0 -0.387830 -1.345285 -1.668214 6 1 0 -0.388471 1.347208 -1.666414 7 1 0 -3.468707 -0.000276 -0.480438 8 8 0 -1.781072 1.143835 -0.094640 9 8 0 -1.780918 -1.144404 -0.096541 10 6 0 1.106934 1.366267 0.359135 11 1 0 0.968938 2.445175 0.307428 12 6 0 0.784687 0.704531 1.529762 13 1 0 0.317565 1.243259 2.350317 14 6 0 0.785466 -0.706914 1.528669 15 1 0 0.319042 -1.247449 2.348439 16 6 0 1.108529 -1.366522 0.357108 17 1 0 0.971596 -2.445478 0.303629 18 6 0 2.115922 -0.777632 -0.608542 19 1 0 1.944753 -1.169731 -1.620113 20 1 0 3.113407 -1.138511 -0.322205 21 6 0 2.115311 0.780025 -0.607099 22 1 0 1.944337 1.173831 -1.618034 23 1 0 3.112347 1.141174 -0.319553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244757 0.000000 3 C 2.244798 1.383376 0.000000 4 H 1.093589 3.088790 3.088765 0.000000 5 H 3.162425 1.081386 2.212363 4.046274 0.000000 6 H 3.162318 2.212180 1.081404 4.046196 2.692493 7 H 1.104512 2.864545 2.864620 1.806919 3.565342 8 O 1.420637 2.259541 1.392822 2.062573 3.257757 9 O 1.420469 1.392834 2.259515 2.062582 2.109788 10 C 3.935378 3.012395 2.300677 4.299058 3.700942 11 H 4.311166 3.750929 2.702421 4.648603 4.484592 12 C 3.694440 3.157726 2.831590 3.739918 3.975373 13 H 3.830609 3.898243 3.427891 3.606653 4.831846 14 C 3.694948 2.832016 3.157864 3.740495 3.464708 15 H 3.831588 3.428442 3.898657 3.607822 4.079551 16 C 3.936404 2.301715 3.012878 4.300106 2.518228 17 H 4.312656 2.703608 3.751578 4.650190 2.635646 18 C 4.822411 2.845973 3.201913 5.374271 2.777392 19 H 5.004673 2.805448 3.333223 5.718498 2.339674 20 H 5.825923 3.894954 4.280347 6.289438 3.756747 21 C 4.822184 3.202202 2.845546 5.373977 3.450887 22 H 5.004823 3.333897 2.805467 5.718546 3.433288 23 H 5.825445 4.280570 3.894440 6.288785 4.500289 6 7 8 9 10 6 H 0.000000 7 H 3.565123 0.000000 8 O 2.109780 2.075076 0.000000 9 O 3.257536 2.074858 2.288240 0.000000 10 C 2.517826 4.848588 2.931888 3.853673 0.000000 11 H 2.635174 5.127734 3.068827 4.539821 1.088926 12 C 3.464805 4.756997 3.068353 3.556087 1.382789 13 H 4.079634 4.888293 3.223659 4.011444 2.145469 14 C 3.975688 4.757503 3.556335 3.069044 2.401922 15 H 4.832376 4.889276 4.012151 3.224651 3.377812 16 C 3.701348 4.849660 3.854318 2.933264 2.732790 17 H 4.485011 5.129334 4.540812 3.070711 3.814551 18 C 3.450511 5.639927 4.375237 3.947408 2.559445 19 H 3.432355 5.654382 4.643429 4.025238 3.324252 20 H 4.499871 6.681679 5.405258 4.899528 3.280864 21 C 2.777187 5.639696 3.946742 4.375465 1.514633 22 H 2.339742 5.654528 4.024959 4.643994 2.155800 23 H 3.756622 6.681247 4.898586 5.405335 2.129077 11 12 13 14 15 11 H 0.000000 12 C 2.134922 0.000000 13 H 2.458106 1.087079 0.000000 14 C 3.385374 1.411446 2.167305 0.000000 15 H 4.268907 2.167322 2.490709 1.087084 0.000000 16 C 3.814576 2.401927 3.377789 1.382754 2.145429 17 H 4.890656 3.385395 4.268896 2.134941 2.458119 18 C 3.541336 2.922557 4.009106 2.518489 3.491882 19 H 4.211316 3.844519 4.922863 3.387178 4.289334 20 H 4.223504 3.499932 4.542239 3.005216 3.866870 21 C 2.218841 2.518419 3.491816 2.922495 4.009044 22 H 2.505019 3.387278 4.289407 3.844727 4.923118 23 H 2.586064 3.004767 3.866450 3.499390 4.541614 16 17 18 19 20 16 C 0.000000 17 H 1.088925 0.000000 18 C 1.514633 2.218839 0.000000 19 H 2.155783 2.505065 1.098325 0.000000 20 H 2.129082 2.585959 1.098725 1.746794 0.000000 21 C 2.559486 3.541381 1.557658 2.203824 2.181316 22 H 3.324629 4.211700 2.203798 2.343564 2.897037 23 H 3.280503 4.223180 2.181329 2.897416 2.279687 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098723 1.746816 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587325 -0.000141 0.208443 2 6 0 -0.755941 -0.691644 -0.890098 3 6 0 -0.755817 0.691732 -0.889741 4 1 0 -2.853676 -0.000269 1.269100 5 1 0 -0.450349 -1.346176 -1.694832 6 1 0 -0.450550 1.346318 -1.694580 7 1 0 -3.495679 0.000013 -0.419919 8 8 0 -1.797504 1.144076 -0.083373 9 8 0 -1.797734 -1.144164 -0.083947 10 6 0 1.102366 1.366305 0.287212 11 1 0 0.963099 2.445206 0.238858 12 6 0 0.813749 0.705297 1.466989 13 1 0 0.370444 1.244574 2.300296 14 6 0 0.814293 -0.706148 1.466694 15 1 0 0.371507 -1.246135 2.299825 16 6 0 1.103509 -1.366484 0.286729 17 1 0 0.964942 -2.445449 0.237829 18 6 0 2.082862 -0.778314 -0.707773 19 1 0 1.882679 -1.170969 -1.713788 20 1 0 3.088100 -1.139188 -0.449968 21 6 0 2.082517 0.779344 -0.707219 22 1 0 1.882660 1.172594 -1.713060 23 1 0 3.087446 1.140499 -0.448613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532202 0.9989121 0.9273364 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 649.1215887555 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001084 0.000096 0.000251 Ang= 0.13 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) = -500.490586472 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000004419 0.000065430 -0.000017237 2 6 -0.000038973 0.000006072 -0.000002993 3 6 -0.000001360 -0.000005088 -0.000024053 4 1 -0.000000108 -0.000008604 0.000003054 5 1 -0.000005505 0.000007853 -0.000006407 6 1 0.000005800 -0.000000499 0.000001022 7 1 -0.000000120 0.000010717 0.000000749 8 8 -0.000025646 -0.000039771 0.000021354 9 8 0.000074663 -0.000038363 0.000023538 10 6 0.000006807 0.000003669 0.000012397 11 1 0.000002622 0.000000641 0.000001892 12 6 -0.000004283 0.000004658 -0.000002830 13 1 -0.000000084 0.000000388 -0.000000340 14 6 -0.000003707 -0.000002481 -0.000005812 15 1 -0.000002443 0.000001853 -0.000002227 16 6 -0.000002798 0.000001255 0.000002900 17 1 0.000002238 -0.000000743 0.000004573 18 6 -0.000004857 -0.000006005 -0.000001477 19 1 -0.000001742 0.000000758 -0.000000598 20 1 -0.000001158 -0.000002704 -0.000002620 21 6 -0.000000519 -0.000000293 -0.000001672 22 1 -0.000001731 -0.000000158 -0.000001109 23 1 -0.000001516 0.000001417 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074663 RMS 0.000016113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043359 RMS 0.000007270 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00040 0.00281 0.00358 0.00538 Eigenvalues --- 0.01346 0.01443 0.01496 0.01602 0.02302 Eigenvalues --- 0.02417 0.02538 0.02829 0.03215 0.03527 Eigenvalues --- 0.03624 0.04080 0.04362 0.04647 0.05184 Eigenvalues --- 0.05190 0.05474 0.07150 0.07204 0.07505 Eigenvalues --- 0.07529 0.07952 0.08525 0.09187 0.09494 Eigenvalues --- 0.09583 0.10155 0.10659 0.10982 0.11803 Eigenvalues --- 0.11868 0.12659 0.14570 0.18602 0.18975 Eigenvalues --- 0.23155 0.25513 0.25825 0.25894 0.28658 Eigenvalues --- 0.29232 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31978 0.32752 0.33973 0.35264 0.35276 Eigenvalues --- 0.35974 0.36065 0.37341 0.38792 0.39100 Eigenvalues --- 0.41577 0.41600 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56258 -0.56058 -0.17572 0.17369 0.15681 D29 R5 D61 D45 D52 1 -0.15513 0.12370 0.11779 -0.11743 0.11269 RFO step: Lambda0=1.677605263D-09 Lambda=-2.25522335D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119845 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06658 0.00000 0.00000 -0.00003 -0.00003 2.06655 R2 2.08722 0.00000 0.00000 0.00003 0.00003 2.08725 R3 2.68461 -0.00004 0.00000 -0.00041 -0.00041 2.68421 R4 2.68430 0.00004 0.00000 0.00030 0.00030 2.68460 R5 2.61420 -0.00001 0.00000 0.00004 0.00004 2.61424 R6 2.04352 0.00000 0.00000 0.00005 0.00005 2.04357 R7 2.63207 -0.00003 0.00000 0.00009 0.00009 2.63217 R8 4.34961 -0.00001 0.00000 -0.00197 -0.00197 4.34764 R9 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 R10 2.63205 0.00000 0.00000 0.00008 0.00008 2.63214 R11 4.34765 0.00000 0.00000 0.00142 0.00142 4.34907 R12 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R13 2.61309 0.00000 0.00000 -0.00006 -0.00006 2.61303 R14 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66723 R17 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R18 2.61303 0.00000 0.00000 0.00006 0.00006 2.61308 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R21 2.07553 0.00000 0.00000 -0.00003 -0.00003 2.07550 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00001 0.00000 0.00001 0.00001 2.94356 R24 2.07552 0.00000 0.00000 0.00002 0.00002 2.07555 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 A1 1.92994 0.00000 0.00000 0.00012 0.00012 1.93006 A2 1.91211 0.00000 0.00000 0.00019 0.00019 1.91230 A3 1.91233 -0.00001 0.00000 -0.00020 -0.00020 1.91213 A4 1.91798 -0.00001 0.00000 -0.00007 -0.00007 1.91791 A5 1.91788 0.00001 0.00000 0.00007 0.00007 1.91795 A6 1.87272 0.00000 0.00000 -0.00011 -0.00011 1.87260 A7 2.22111 -0.00001 0.00000 -0.00042 -0.00042 2.22069 A8 1.90161 0.00001 0.00000 0.00001 0.00001 1.90161 A9 1.86814 0.00000 0.00000 0.00040 0.00040 1.86855 A10 2.03246 0.00000 0.00000 0.00012 0.00012 2.03258 A11 1.54552 0.00001 0.00000 0.00097 0.00097 1.54649 A12 1.78551 -0.00002 0.00000 -0.00098 -0.00098 1.78453 A13 2.22074 0.00000 0.00000 0.00036 0.00036 2.22111 A14 1.90165 0.00000 0.00000 -0.00015 -0.00015 1.90150 A15 1.86859 0.00000 0.00000 -0.00038 -0.00038 1.86821 A16 2.03244 0.00001 0.00000 0.00023 0.00023 2.03267 A17 1.54605 0.00001 0.00000 -0.00050 -0.00050 1.54556 A18 1.78509 -0.00001 0.00000 0.00013 0.00013 1.78522 A19 1.84746 0.00000 0.00000 -0.00013 -0.00013 1.84733 A20 1.84756 -0.00002 0.00000 -0.00038 -0.00038 1.84718 A21 1.73604 0.00000 0.00000 0.00035 0.00035 1.73639 A22 1.69887 -0.00001 0.00000 -0.00060 -0.00060 1.69828 A23 1.64403 0.00000 0.00000 -0.00057 -0.00057 1.64346 A24 2.07695 0.00000 0.00000 0.00003 0.00003 2.07697 A25 2.02369 0.00000 0.00000 -0.00006 -0.00006 2.02363 A26 2.10596 0.00000 0.00000 0.00038 0.00038 2.10634 A27 2.09670 0.00000 0.00000 -0.00009 -0.00009 2.09661 A28 2.06891 0.00000 0.00000 0.00009 0.00009 2.06899 A29 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A30 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A31 2.06896 0.00000 0.00000 -0.00008 -0.00008 2.06887 A32 2.09668 0.00000 0.00000 0.00006 0.00006 2.09674 A33 1.69846 -0.00001 0.00000 0.00028 0.00028 1.69874 A34 1.73630 0.00000 0.00000 -0.00019 -0.00019 1.73611 A35 1.64365 0.00000 0.00000 0.00072 0.00072 1.64438 A36 2.07703 0.00000 0.00000 -0.00009 -0.00009 2.07694 A37 2.10610 0.00000 0.00000 -0.00030 -0.00030 2.10580 A38 2.02369 0.00000 0.00000 0.00005 0.00005 2.02374 A39 1.92275 0.00000 0.00000 0.00010 0.00010 1.92285 A40 1.88596 0.00000 0.00000 -0.00014 -0.00014 1.88582 A41 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A42 1.83822 0.00000 0.00000 0.00009 0.00009 1.83832 A43 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93664 A44 1.90558 0.00000 0.00000 0.00002 0.00002 1.90561 A45 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A46 1.92278 0.00000 0.00000 -0.00015 -0.00015 1.92263 A47 1.88595 0.00000 0.00000 0.00016 0.00016 1.88612 A48 1.93667 0.00000 0.00000 0.00002 0.00002 1.93669 A49 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A50 1.83827 0.00000 0.00000 -0.00010 -0.00010 1.83817 D1 2.37386 0.00000 0.00000 0.00204 0.00204 2.37590 D2 -1.78560 -0.00001 0.00000 0.00227 0.00227 -1.78333 D3 0.29909 0.00001 0.00000 0.00225 0.00225 0.30134 D4 -2.37373 -0.00001 0.00000 -0.00205 -0.00205 -2.37578 D5 1.78565 -0.00001 0.00000 -0.00211 -0.00211 1.78354 D6 -0.29910 -0.00001 0.00000 -0.00201 -0.00201 -0.30110 D7 0.00066 0.00000 0.00000 -0.00107 -0.00107 -0.00041 D8 2.59251 0.00000 0.00000 -0.00016 -0.00016 2.59235 D9 -1.77230 -0.00001 0.00000 -0.00026 -0.00026 -1.77256 D10 -2.59185 -0.00001 0.00000 -0.00056 -0.00056 -2.59241 D11 0.00000 -0.00001 0.00000 0.00035 0.00035 0.00035 D12 1.91838 -0.00002 0.00000 0.00025 0.00025 1.91863 D13 1.77271 0.00001 0.00000 0.00037 0.00037 1.77308 D14 -1.91863 0.00001 0.00000 0.00128 0.00128 -1.91735 D15 -0.00025 0.00000 0.00000 0.00118 0.00118 0.00093 D16 0.18574 0.00001 0.00000 0.00100 0.00100 0.18674 D17 -2.47340 0.00000 0.00000 0.00163 0.00163 -2.47177 D18 2.15930 0.00000 0.00000 0.00100 0.00100 2.16029 D19 0.99665 0.00000 0.00000 -0.00095 -0.00095 0.99571 D20 3.11089 0.00000 0.00000 -0.00101 -0.00101 3.10987 D21 -1.12688 0.00000 0.00000 -0.00083 -0.00083 -1.12771 D22 -3.03973 0.00000 0.00000 -0.00094 -0.00094 -3.04067 D23 -0.92550 0.00000 0.00000 -0.00101 -0.00101 -0.92651 D24 1.11992 0.00000 0.00000 -0.00083 -0.00083 1.11909 D25 -1.00157 0.00000 0.00000 -0.00068 -0.00068 -1.00224 D26 1.11267 0.00000 0.00000 -0.00075 -0.00075 1.11192 D27 -3.12510 0.00000 0.00000 -0.00056 -0.00056 -3.12566 D28 -0.18572 0.00000 0.00000 -0.00162 -0.00162 -0.18733 D29 2.47272 0.00000 0.00000 -0.00075 -0.00075 2.47197 D30 -2.15959 0.00000 0.00000 -0.00119 -0.00119 -2.16078 D31 -3.11042 0.00000 0.00000 -0.00103 -0.00103 -3.11144 D32 -0.99622 0.00000 0.00000 -0.00107 -0.00107 -0.99730 D33 1.12731 0.00000 0.00000 -0.00089 -0.00089 1.12642 D34 0.92607 0.00000 0.00000 -0.00115 -0.00115 0.92492 D35 3.04026 0.00000 0.00000 -0.00120 -0.00120 3.03906 D36 -1.11939 0.00000 0.00000 -0.00101 -0.00102 -1.12041 D37 -1.11216 -0.00001 0.00000 -0.00128 -0.00128 -1.11345 D38 1.00203 -0.00001 0.00000 -0.00133 -0.00133 1.00070 D39 3.12556 -0.00001 0.00000 -0.00115 -0.00115 3.12441 D40 -1.73961 0.00000 0.00000 -0.00031 -0.00031 -1.73992 D41 1.15237 0.00000 0.00000 -0.00027 -0.00027 1.15210 D42 0.09526 0.00000 0.00000 -0.00025 -0.00025 0.09501 D43 2.98724 0.00000 0.00000 -0.00021 -0.00021 2.98703 D44 2.80995 0.00000 0.00000 0.00065 0.00065 2.81060 D45 -0.58125 0.00000 0.00000 0.00069 0.00069 -0.58056 D46 -1.21339 0.00000 0.00000 -0.00138 -0.00138 -1.21477 D47 0.96158 0.00000 0.00000 -0.00145 -0.00145 0.96012 D48 2.96128 0.00000 0.00000 -0.00155 -0.00155 2.95973 D49 -3.00510 0.00000 0.00000 -0.00147 -0.00147 -3.00658 D50 -0.83014 0.00000 0.00000 -0.00154 -0.00154 -0.83168 D51 1.16957 0.00000 0.00000 -0.00165 -0.00165 1.16792 D52 0.55099 0.00000 0.00000 -0.00236 -0.00236 0.54863 D53 2.72596 0.00000 0.00000 -0.00243 -0.00243 2.72352 D54 -1.55752 0.00000 0.00000 -0.00254 -0.00254 -1.56006 D55 -2.89305 0.00000 0.00000 0.00041 0.00041 -2.89263 D56 0.00009 0.00000 0.00000 0.00022 0.00022 0.00031 D57 -0.00012 0.00000 0.00000 0.00044 0.00044 0.00032 D58 2.89302 0.00000 0.00000 0.00025 0.00025 2.89326 D59 -1.15213 0.00000 0.00000 -0.00044 -0.00044 -1.15257 D60 -2.98707 0.00000 0.00000 -0.00036 -0.00036 -2.98743 D61 0.58083 0.00000 0.00000 0.00052 0.00052 0.58135 D62 1.74007 0.00000 0.00000 -0.00065 -0.00065 1.73942 D63 -0.09487 0.00000 0.00000 -0.00056 -0.00056 -0.09544 D64 -2.81016 0.00000 0.00000 0.00032 0.00032 -2.80984 D65 -0.96144 0.00000 0.00000 -0.00148 -0.00148 -0.96292 D66 -2.96108 0.00000 0.00000 -0.00157 -0.00157 -2.96265 D67 1.21358 0.00000 0.00000 -0.00149 -0.00149 1.21209 D68 -2.72513 0.00000 0.00000 -0.00220 -0.00220 -2.72733 D69 1.55841 0.00000 0.00000 -0.00228 -0.00228 1.55612 D70 -0.55011 0.00000 0.00000 -0.00220 -0.00220 -0.55232 D71 0.83038 0.00000 0.00000 -0.00131 -0.00131 0.82907 D72 -1.16927 0.00000 0.00000 -0.00140 -0.00140 -1.17067 D73 3.00540 0.00000 0.00000 -0.00132 -0.00132 3.00408 D74 -0.00052 0.00000 0.00000 0.00290 0.00290 0.00238 D75 -2.16788 0.00000 0.00000 0.00307 0.00307 -2.16481 D76 2.09675 0.00000 0.00000 0.00315 0.00315 2.09990 D77 2.16686 0.00000 0.00000 0.00298 0.00298 2.16983 D78 -0.00050 0.00000 0.00000 0.00314 0.00314 0.00264 D79 -2.01906 0.00000 0.00000 0.00322 0.00322 -2.01584 D80 -2.09781 0.00000 0.00000 0.00308 0.00308 -2.09474 D81 2.01802 0.00000 0.00000 0.00324 0.00324 2.02126 D82 -0.00054 0.00000 0.00000 0.00332 0.00332 0.00278 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005456 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.119198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578742 -0.001451 0.173673 2 6 0 -0.716150 -0.690734 -0.872212 3 6 0 -0.716961 0.692662 -0.870343 4 1 0 -2.876917 -0.003276 1.225808 5 1 0 -0.387854 -1.343834 -1.669164 6 1 0 -0.389215 1.348641 -1.665130 7 1 0 -3.467688 -0.000821 -0.481881 8 8 0 -1.781080 1.143260 -0.092725 9 8 0 -1.779984 -1.144836 -0.096215 10 6 0 1.107971 1.366509 0.359343 11 1 0 0.970646 2.445514 0.307811 12 6 0 0.785317 0.704765 1.529817 13 1 0 0.318733 1.243755 2.350506 14 6 0 0.784947 -0.706673 1.528506 15 1 0 0.317817 -1.246926 2.348049 16 6 0 1.107647 -1.366278 0.356808 17 1 0 0.970152 -2.445159 0.303269 18 6 0 2.116185 -0.777936 -0.607976 19 1 0 1.946614 -1.170921 -1.619455 20 1 0 3.113335 -1.138260 -0.319777 21 6 0 2.115059 0.779726 -0.607899 22 1 0 1.942246 1.172615 -1.618892 23 1 0 3.112469 1.141496 -0.322441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244601 0.000000 3 C 2.244547 1.383398 0.000000 4 H 1.093573 3.089207 3.089270 0.000000 5 H 3.161966 1.081411 2.212181 4.046406 0.000000 6 H 3.161957 2.212387 1.081393 4.046463 2.692478 7 H 1.104525 2.863442 2.863271 1.806992 3.563525 8 O 1.420421 2.259472 1.392867 2.062507 3.257588 9 O 1.420628 1.392883 2.259578 2.062563 2.109928 10 C 3.936705 3.012706 2.301429 4.301908 3.701120 11 H 4.313211 3.751505 2.703434 4.652207 4.484765 12 C 3.695236 3.157778 2.831564 3.742420 3.975748 13 H 3.832037 3.898608 3.427862 3.610016 4.832456 14 C 3.694228 2.831430 3.157269 3.741075 3.465044 15 H 3.830036 3.427611 3.897539 3.607273 4.079873 16 C 3.935195 2.300671 3.012363 4.299964 2.518252 17 H 4.310818 2.702475 3.750951 4.649065 2.635827 18 C 4.822473 2.845970 3.202845 5.375308 2.777872 19 H 5.006177 2.807002 3.335977 5.720609 2.341390 20 H 5.825424 3.894922 4.280954 6.289685 3.757849 21 C 4.822122 3.201227 2.845487 5.375444 3.449690 22 H 5.003105 3.331167 2.803938 5.718337 3.429929 23 H 5.826005 4.279911 3.894378 6.291289 4.499198 6 7 8 9 10 6 H 0.000000 7 H 3.563442 0.000000 8 O 2.109959 2.074853 0.000000 9 O 3.257784 2.075056 2.288099 0.000000 10 C 2.518010 4.849114 2.932716 3.854176 0.000000 11 H 2.635309 5.129033 3.070552 4.540905 1.088929 12 C 3.464360 4.757398 3.067787 3.556090 1.382758 13 H 4.078913 4.889619 3.223150 4.012035 2.145390 14 C 3.975209 4.756553 3.554594 3.067667 2.401951 15 H 4.831404 4.887876 4.009456 3.222672 3.377771 16 C 3.701299 4.847842 3.852870 2.931328 2.732788 17 H 4.485018 5.126955 4.539035 3.068171 3.814571 18 C 3.452092 5.639100 4.375518 3.946726 2.559462 19 H 3.436040 5.654898 4.645647 4.025975 3.325284 20 H 4.501389 6.680562 5.404829 4.898427 3.279719 21 C 2.777191 5.638457 3.946829 4.374599 1.514628 22 H 2.338554 5.651296 4.024078 4.641565 2.155696 23 H 3.755997 6.680477 4.898938 5.405052 2.129195 11 12 13 14 15 11 H 0.000000 12 C 2.134912 0.000000 13 H 2.458011 1.087080 0.000000 14 C 3.385390 1.411439 2.167305 0.000000 15 H 4.268825 2.167293 2.490683 1.087076 0.000000 16 C 3.814569 2.401888 3.377794 1.382784 2.145487 17 H 4.890676 3.385352 4.268913 2.134911 2.458135 18 C 3.541407 2.922289 4.008826 2.518298 3.491727 19 H 4.212538 3.845091 4.923541 3.387426 4.289504 20 H 4.222372 3.498200 4.540287 3.003965 3.865750 21 C 2.218797 2.518663 3.492030 2.922808 4.009367 22 H 2.505288 3.386995 4.289170 3.844110 4.922354 23 H 2.585554 3.006198 3.867824 3.501298 4.543803 16 17 18 19 20 16 C 0.000000 17 H 1.088924 0.000000 18 C 1.514629 2.218872 0.000000 19 H 2.155840 2.504801 1.098309 0.000000 20 H 2.128977 2.586389 1.098726 1.746845 0.000000 21 C 2.559467 3.541317 1.557663 2.203779 2.181338 22 H 3.323542 4.210459 2.203828 2.343540 2.898153 23 H 3.281710 4.224350 2.181360 2.896331 2.279757 21 22 23 21 C 0.000000 22 H 1.098332 0.000000 23 H 1.098722 1.746761 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587458 -0.000037 0.207618 2 6 0 -0.755689 -0.691535 -0.889963 3 6 0 -0.755879 0.691862 -0.889916 4 1 0 -2.855551 -0.000338 1.267820 5 1 0 -0.450489 -1.345834 -1.695069 6 1 0 -0.450630 1.346644 -1.694588 7 1 0 -3.494712 0.000126 -0.422355 8 8 0 -1.797236 1.143964 -0.082912 9 8 0 -1.797179 -1.144135 -0.083381 10 6 0 1.103608 1.366516 0.286403 11 1 0 0.965314 2.445513 0.237365 12 6 0 0.814146 0.706464 1.466472 13 1 0 0.371343 1.246746 2.299396 14 6 0 0.813160 -0.704975 1.467054 15 1 0 0.369336 -1.243935 2.300286 16 6 0 1.102091 -1.366272 0.287522 17 1 0 0.962684 -2.445161 0.239358 18 6 0 2.082986 -0.779657 -0.706374 19 1 0 1.884518 -1.173902 -1.712090 20 1 0 3.087791 -1.140046 -0.446208 21 6 0 2.082502 0.778004 -0.708342 22 1 0 1.881130 1.169635 -1.714527 23 1 0 3.087785 1.139704 -0.451885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534044 0.9990531 0.9274327 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 649.1445281551 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000335 0.000051 0.000114 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) = -500.490586482 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000008298 -0.000077767 -0.000010263 2 6 0.000006587 -0.000001364 -0.000009420 3 6 -0.000034046 -0.000004523 0.000022656 4 1 0.000000964 0.000006929 0.000000666 5 1 0.000005160 -0.000004435 0.000005411 6 1 -0.000008303 -0.000005061 -0.000004557 7 1 -0.000002778 -0.000009933 0.000004658 8 8 0.000054532 0.000048935 -0.000003977 9 8 -0.000032970 0.000045919 0.000002888 10 6 -0.000004552 -0.000002043 -0.000006678 11 1 0.000000517 -0.000000082 0.000002665 12 6 0.000005341 -0.000000420 -0.000000105 13 1 0.000002053 -0.000000859 0.000000232 14 6 -0.000008034 0.000001826 -0.000003278 15 1 0.000002657 -0.000000816 0.000000944 16 6 0.000005879 -0.000002002 0.000008189 17 1 -0.000000331 -0.000000300 -0.000002450 18 6 -0.000000550 0.000003872 -0.000000641 19 1 -0.000005350 0.000000959 -0.000000853 20 1 0.000000398 -0.000000821 -0.000005737 21 6 0.000001623 0.000002478 -0.000001019 22 1 0.000003359 0.000000933 -0.000001730 23 1 -0.000000455 -0.000001425 0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077767 RMS 0.000015893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049771 RMS 0.000006504 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00060 0.00229 0.00361 0.00546 Eigenvalues --- 0.01345 0.01442 0.01495 0.01603 0.02301 Eigenvalues --- 0.02428 0.02543 0.02818 0.03214 0.03511 Eigenvalues --- 0.03624 0.04079 0.04362 0.04644 0.05178 Eigenvalues --- 0.05191 0.05471 0.07076 0.07205 0.07504 Eigenvalues --- 0.07515 0.07954 0.08525 0.09181 0.09506 Eigenvalues --- 0.09606 0.10168 0.10659 0.10991 0.11803 Eigenvalues --- 0.11868 0.12667 0.14570 0.18603 0.18962 Eigenvalues --- 0.23166 0.25514 0.25830 0.25894 0.28658 Eigenvalues --- 0.29242 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31980 0.32752 0.33972 0.35264 0.35275 Eigenvalues --- 0.35974 0.36065 0.37312 0.38793 0.39095 Eigenvalues --- 0.41577 0.41602 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56357 0.55924 0.17628 -0.17348 -0.15607 D29 R5 D61 D45 D9 1 0.15338 -0.12357 -0.11839 0.11708 0.11268 RFO step: Lambda0=6.261823698D-11 Lambda=-1.06973268D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074350 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68421 0.00005 0.00000 0.00021 0.00021 2.68442 R4 2.68460 -0.00005 0.00000 -0.00021 -0.00021 2.68438 R5 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R6 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R7 2.63217 0.00000 0.00000 -0.00002 -0.00002 2.63214 R8 4.34764 0.00000 0.00000 0.00080 0.00080 4.34843 R9 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R10 2.63214 -0.00003 0.00000 -0.00001 -0.00001 2.63212 R11 4.34907 0.00000 0.00000 -0.00076 -0.00076 4.34831 R12 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R21 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R25 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A2 1.91230 -0.00001 0.00000 -0.00011 -0.00011 1.91219 A3 1.91213 0.00000 0.00000 0.00009 0.00009 1.91222 A4 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A5 1.91795 -0.00001 0.00000 -0.00001 -0.00001 1.91794 A6 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22069 0.00000 0.00000 0.00021 0.00021 2.22091 A8 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A9 1.86855 0.00000 0.00000 -0.00018 -0.00018 1.86837 A10 2.03258 0.00000 0.00000 0.00005 0.00005 2.03263 A11 1.54649 0.00000 0.00000 -0.00044 -0.00044 1.54605 A12 1.78453 0.00000 0.00000 0.00030 0.00030 1.78483 A13 2.22111 -0.00001 0.00000 -0.00022 -0.00022 2.22089 A14 1.90150 0.00001 0.00000 0.00005 0.00005 1.90155 A15 1.86821 0.00000 0.00000 0.00018 0.00018 1.86839 A16 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03263 A17 1.54556 0.00000 0.00000 0.00042 0.00042 1.54598 A18 1.78522 -0.00001 0.00000 -0.00030 -0.00030 1.78492 A19 1.84733 -0.00002 0.00000 -0.00010 -0.00010 1.84722 A20 1.84718 0.00001 0.00000 0.00005 0.00005 1.84723 A21 1.73639 0.00000 0.00000 -0.00012 -0.00012 1.73627 A22 1.69828 0.00000 0.00000 0.00022 0.00022 1.69850 A23 1.64346 0.00000 0.00000 0.00042 0.00042 1.64388 A24 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07695 A25 2.02363 0.00000 0.00000 0.00004 0.00004 2.02367 A26 2.10634 0.00000 0.00000 -0.00024 -0.00024 2.10610 A27 2.09661 0.00000 0.00000 0.00006 0.00006 2.09667 A28 2.06899 0.00000 0.00000 -0.00005 -0.00005 2.06894 A29 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A30 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A31 2.06887 0.00000 0.00000 0.00005 0.00005 2.06893 A32 2.09674 0.00000 0.00000 -0.00005 -0.00005 2.09669 A33 1.69874 0.00000 0.00000 -0.00022 -0.00022 1.69851 A34 1.73611 0.00000 0.00000 0.00012 0.00012 1.73623 A35 1.64438 0.00000 0.00000 -0.00041 -0.00041 1.64396 A36 2.07694 0.00000 0.00000 0.00003 0.00003 2.07697 A37 2.10580 0.00000 0.00000 0.00023 0.00023 2.10603 A38 2.02374 0.00000 0.00000 -0.00004 -0.00004 2.02370 A39 1.92285 0.00000 0.00000 -0.00009 -0.00009 1.92276 A40 1.88582 0.00000 0.00000 0.00012 0.00013 1.88594 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A42 1.83832 0.00000 0.00000 -0.00006 -0.00006 1.83826 A43 1.93664 0.00000 0.00000 0.00002 0.00002 1.93667 A44 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.92263 0.00000 0.00000 0.00009 0.00009 1.92272 A47 1.88612 0.00000 0.00000 -0.00013 -0.00013 1.88599 A48 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A49 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A50 1.83817 0.00000 0.00000 0.00007 0.00007 1.83824 D1 2.37590 0.00000 0.00000 0.00012 0.00012 2.37602 D2 -1.78333 0.00000 0.00000 0.00006 0.00006 -1.78327 D3 0.30134 0.00000 0.00000 0.00007 0.00007 0.30140 D4 -2.37578 0.00000 0.00000 -0.00017 -0.00017 -2.37595 D5 1.78354 0.00001 0.00000 -0.00022 -0.00022 1.78332 D6 -0.30110 0.00000 0.00000 -0.00025 -0.00025 -0.30136 D7 -0.00041 0.00000 0.00000 0.00052 0.00052 0.00011 D8 2.59235 0.00001 0.00000 0.00014 0.00014 2.59249 D9 -1.77256 0.00000 0.00000 -0.00009 -0.00009 -1.77265 D10 -2.59241 0.00000 0.00000 0.00011 0.00011 -2.59230 D11 0.00035 0.00001 0.00000 -0.00027 -0.00027 0.00008 D12 1.91863 0.00000 0.00000 -0.00051 -0.00051 1.91812 D13 1.77308 0.00000 0.00000 -0.00012 -0.00012 1.77295 D14 -1.91735 0.00001 0.00000 -0.00051 -0.00051 -1.91786 D15 0.00093 0.00000 0.00000 -0.00074 -0.00074 0.00019 D16 0.18674 0.00000 0.00000 0.00033 0.00033 0.18707 D17 -2.47177 0.00000 0.00000 -0.00009 -0.00009 -2.47186 D18 2.16029 0.00000 0.00000 0.00025 0.00025 2.16054 D19 0.99571 0.00000 0.00000 0.00063 0.00063 0.99634 D20 3.10987 0.00000 0.00000 0.00063 0.00063 3.11050 D21 -1.12771 0.00000 0.00000 0.00051 0.00051 -1.12720 D22 -3.04067 0.00000 0.00000 0.00065 0.00065 -3.04002 D23 -0.92651 0.00000 0.00000 0.00065 0.00065 -0.92586 D24 1.11909 0.00000 0.00000 0.00053 0.00053 1.11963 D25 -1.00224 0.00000 0.00000 0.00063 0.00063 -1.00162 D26 1.11192 0.00000 0.00000 0.00062 0.00062 1.11254 D27 -3.12566 0.00000 0.00000 0.00051 0.00051 -3.12516 D28 -0.18733 0.00000 0.00000 0.00014 0.00014 -0.18719 D29 2.47197 0.00000 0.00000 -0.00027 -0.00027 2.47170 D30 -2.16078 0.00000 0.00000 0.00005 0.00005 -2.16073 D31 -3.11144 0.00000 0.00000 0.00063 0.00063 -3.11081 D32 -0.99730 0.00000 0.00000 0.00063 0.00063 -0.99667 D33 1.12642 0.00000 0.00000 0.00051 0.00051 1.12693 D34 0.92492 0.00000 0.00000 0.00066 0.00066 0.92558 D35 3.03906 0.00000 0.00000 0.00067 0.00067 3.03973 D36 -1.12041 0.00000 0.00000 0.00055 0.00055 -1.11986 D37 -1.11345 0.00001 0.00000 0.00063 0.00063 -1.11282 D38 1.00070 0.00000 0.00000 0.00063 0.00063 1.00133 D39 3.12441 0.00001 0.00000 0.00051 0.00051 3.12492 D40 -1.73992 0.00000 0.00000 0.00021 0.00021 -1.73971 D41 1.15210 0.00000 0.00000 0.00020 0.00020 1.15230 D42 0.09501 0.00000 0.00000 0.00020 0.00020 0.09521 D43 2.98703 0.00000 0.00000 0.00018 0.00018 2.98721 D44 2.81060 0.00000 0.00000 -0.00037 -0.00037 2.81023 D45 -0.58056 0.00000 0.00000 -0.00038 -0.00038 -0.58095 D46 -1.21477 0.00000 0.00000 0.00109 0.00109 -1.21368 D47 0.96012 0.00000 0.00000 0.00113 0.00113 0.96126 D48 2.95973 0.00000 0.00000 0.00119 0.00119 2.96092 D49 -3.00658 0.00000 0.00000 0.00100 0.00100 -3.00558 D50 -0.83168 0.00000 0.00000 0.00105 0.00105 -0.83064 D51 1.16792 0.00000 0.00000 0.00111 0.00111 1.16903 D52 0.54863 0.00000 0.00000 0.00157 0.00157 0.55020 D53 2.72352 0.00000 0.00000 0.00161 0.00161 2.72514 D54 -1.56006 0.00000 0.00000 0.00167 0.00167 -1.55839 D55 -2.89263 0.00000 0.00000 -0.00026 -0.00026 -2.89289 D56 0.00031 0.00000 0.00000 -0.00020 -0.00020 0.00011 D57 0.00032 0.00000 0.00000 -0.00026 -0.00026 0.00006 D58 2.89326 0.00000 0.00000 -0.00020 -0.00020 2.89306 D59 -1.15257 0.00000 0.00000 0.00020 0.00020 -1.15237 D60 -2.98743 0.00000 0.00000 0.00019 0.00019 -2.98724 D61 0.58135 0.00000 0.00000 -0.00038 -0.00038 0.58098 D62 1.73942 0.00000 0.00000 0.00027 0.00027 1.73969 D63 -0.09544 0.00000 0.00000 0.00026 0.00026 -0.09518 D64 -2.80984 0.00000 0.00000 -0.00031 -0.00031 -2.81015 D65 -0.96292 0.00000 0.00000 0.00113 0.00113 -0.96179 D66 -2.96265 0.00000 0.00000 0.00119 0.00119 -2.96146 D67 1.21209 0.00000 0.00000 0.00109 0.00109 1.21318 D68 -2.72733 0.00000 0.00000 0.00160 0.00160 -2.72572 D69 1.55612 0.00000 0.00000 0.00166 0.00166 1.55779 D70 -0.55232 0.00000 0.00000 0.00156 0.00156 -0.55076 D71 0.82907 0.00000 0.00000 0.00104 0.00104 0.83011 D72 -1.17067 0.00000 0.00000 0.00110 0.00110 -1.16957 D73 3.00408 0.00000 0.00000 0.00100 0.00100 3.00508 D74 0.00238 0.00000 0.00000 -0.00200 -0.00200 0.00038 D75 -2.16481 0.00000 0.00000 -0.00211 -0.00211 -2.16692 D76 2.09990 0.00000 0.00000 -0.00217 -0.00217 2.09773 D77 2.16983 0.00000 0.00000 -0.00211 -0.00211 2.16772 D78 0.00264 0.00000 0.00000 -0.00222 -0.00222 0.00043 D79 -2.01584 0.00000 0.00000 -0.00228 -0.00228 -2.01811 D80 -2.09474 0.00000 0.00000 -0.00217 -0.00217 -2.09690 D81 2.02126 0.00000 0.00000 -0.00228 -0.00228 2.01898 D82 0.00278 0.00000 0.00000 -0.00234 -0.00234 0.00044 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003629 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-5.345546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578778 -0.001043 0.173617 2 6 0 -0.716346 -0.691109 -0.871904 3 6 0 -0.716805 0.692287 -0.870567 4 1 0 -2.877089 -0.002173 1.225713 5 1 0 -0.388070 -1.344776 -1.668387 6 1 0 -0.389049 1.347697 -1.665832 7 1 0 -3.467647 -0.000662 -0.482044 8 8 0 -1.780874 1.143524 -0.093264 9 8 0 -1.780182 -1.144569 -0.095558 10 6 0 1.107451 1.366418 0.359211 11 1 0 0.969775 2.445373 0.307599 12 6 0 0.785015 0.704683 1.529767 13 1 0 0.318103 1.243514 2.350371 14 6 0 0.785331 -0.706755 1.528585 15 1 0 0.318614 -1.247170 2.348259 16 6 0 1.108195 -1.366370 0.356956 17 1 0 0.971045 -2.445301 0.303503 18 6 0 2.115933 -0.777732 -0.608482 19 1 0 1.945097 -1.170046 -1.620020 20 1 0 3.113305 -1.138564 -0.321697 21 6 0 2.115302 0.779929 -0.607417 22 1 0 1.943716 1.173493 -1.618347 23 1 0 3.112504 1.141186 -0.320581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244540 0.000000 3 C 2.244542 1.383398 0.000000 4 H 1.093570 3.089246 3.089253 0.000000 5 H 3.161930 1.081402 2.212286 4.046432 0.000000 6 H 3.161896 2.212279 1.081403 4.046421 2.692474 7 H 1.104527 2.863279 2.863260 1.806985 3.563404 8 O 1.420532 2.259509 1.392859 2.062525 3.257691 9 O 1.420515 1.392870 2.259524 2.062530 2.109941 10 C 3.936073 3.012523 2.301025 4.301211 3.701123 11 H 4.312206 3.751234 2.702950 4.650997 4.484807 12 C 3.694900 3.157585 2.831469 3.742071 3.975500 13 H 3.831331 3.898193 3.427729 3.609133 4.832012 14 C 3.694752 2.831541 3.157477 3.741855 3.464761 15 H 3.831029 3.427798 3.898003 3.608691 4.079507 16 C 3.935924 2.301092 3.012558 4.300961 2.518192 17 H 4.311903 2.702972 3.751231 4.650535 2.635659 18 C 4.822368 2.845822 3.202195 5.375503 2.777584 19 H 5.004912 2.805769 3.334020 5.719755 2.340201 20 H 5.825727 3.894762 4.280540 6.290523 3.757090 21 C 4.822273 3.201896 2.845657 5.375501 3.450638 22 H 5.004360 3.333144 2.805193 5.719355 3.432406 23 H 5.825771 4.280345 3.894561 6.290748 4.500068 6 7 8 9 10 6 H 0.000000 7 H 3.563312 0.000000 8 O 2.109937 2.074974 0.000000 9 O 3.257668 2.074954 2.288095 0.000000 10 C 2.518067 4.848519 2.932035 3.853607 0.000000 11 H 2.635474 5.128093 3.069457 4.540097 1.088927 12 C 3.464642 4.757103 3.067669 3.555509 1.382771 13 H 4.079314 4.889013 3.222895 4.011023 2.145435 14 C 3.975454 4.756996 3.555183 3.067796 2.401924 15 H 4.831879 4.888780 4.010524 3.222998 3.377782 16 C 3.701293 4.848444 3.853438 2.932011 2.732788 17 H 4.484971 5.127897 4.539840 3.069267 3.814565 18 C 3.451141 5.638811 4.375132 3.946818 2.559462 19 H 3.433565 5.653340 4.643969 4.025213 3.324553 20 H 4.500520 6.680529 5.404914 4.898713 3.280552 21 C 2.777477 5.638649 3.946738 4.374984 1.514630 22 H 2.339743 5.652670 4.024841 4.643244 2.155759 23 H 3.756757 6.680440 4.898655 5.404968 2.129104 11 12 13 14 15 11 H 0.000000 12 C 2.134908 0.000000 13 H 2.458060 1.087078 0.000000 14 C 3.385370 1.411438 2.167298 0.000000 15 H 4.268861 2.167300 2.490685 1.087078 0.000000 16 C 3.814574 2.401914 3.377787 1.382768 2.145445 17 H 4.890676 3.385370 4.268882 2.134914 2.458091 18 C 3.541368 2.922500 4.009045 2.518451 3.491854 19 H 4.211677 3.844679 4.923047 3.387242 4.289363 20 H 4.223191 3.499488 4.541740 3.004908 3.866621 21 C 2.218826 2.518508 3.491898 2.922595 4.009145 22 H 2.505097 3.387180 4.289318 3.844525 4.922858 23 H 2.585885 3.005250 3.866928 3.500005 4.542331 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 1.514629 2.218845 0.000000 19 H 2.155779 2.504994 1.098319 0.000000 20 H 2.129068 2.586062 1.098725 1.746809 0.000000 21 C 2.559469 3.541357 1.557662 2.203801 2.181344 22 H 3.324277 4.211326 2.203807 2.343540 2.897386 23 H 3.280876 4.223531 2.181350 2.897098 2.279751 21 22 23 21 C 0.000000 22 H 1.098323 0.000000 23 H 1.098723 1.746799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587497 -0.000043 0.207560 2 6 0 -0.755801 -0.691664 -0.889941 3 6 0 -0.755816 0.691733 -0.889872 4 1 0 -2.855723 -0.000111 1.267726 5 1 0 -0.450535 -1.346167 -1.694844 6 1 0 -0.450650 1.346308 -1.694757 7 1 0 -3.494680 0.000020 -0.422519 8 8 0 -1.797182 1.144024 -0.082998 9 8 0 -1.797227 -1.144071 -0.083191 10 6 0 1.102923 1.366408 0.286825 11 1 0 0.964150 2.445360 0.238155 12 6 0 0.813763 0.705851 1.466701 13 1 0 0.370570 1.245584 2.299772 14 6 0 0.813630 -0.705587 1.466819 15 1 0 0.370290 -1.245100 2.299953 16 6 0 1.102801 -1.366380 0.287082 17 1 0 0.963867 -2.445316 0.238556 18 6 0 2.082806 -0.778951 -0.707211 19 1 0 1.883114 -1.172139 -1.713109 20 1 0 3.087835 -1.139839 -0.448614 21 6 0 2.082663 0.778710 -0.707572 22 1 0 1.882470 1.171401 -1.713569 23 1 0 3.087735 1.139912 -0.449588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534131 0.9990452 0.9274246 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 649.1442110713 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000005 -0.000054 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) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004414 0.000005578 -0.000002137 2 6 -0.000007134 0.000001643 0.000002859 3 6 -0.000005212 -0.000001826 -0.000001523 4 1 0.000001000 -0.000000773 0.000001730 5 1 -0.000001689 0.000000408 0.000000002 6 1 -0.000000036 -0.000000321 0.000000480 7 1 -0.000000717 0.000000805 0.000002733 8 8 -0.000000850 -0.000002165 0.000001980 9 8 0.000008663 -0.000003761 0.000001503 10 6 0.000002171 0.000000638 0.000001581 11 1 -0.000000042 0.000000044 -0.000000010 12 6 -0.000000133 -0.000000067 -0.000000602 13 1 0.000001126 -0.000000013 -0.000000089 14 6 -0.000000425 0.000000255 -0.000001450 15 1 0.000001427 0.000000206 -0.000000006 16 6 -0.000000100 -0.000000263 0.000000477 17 1 0.000000810 -0.000000165 0.000000378 18 6 -0.000000651 0.000000217 -0.000001146 19 1 -0.000001599 0.000000403 -0.000001049 20 1 -0.000000205 -0.000000372 -0.000002267 21 6 -0.000000122 -0.000000309 -0.000001382 22 1 -0.000000366 0.000000159 -0.000001060 23 1 -0.000000329 -0.000000322 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008663 RMS 0.000002076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007101 RMS 0.000001055 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00046 0.00214 0.00368 0.00535 Eigenvalues --- 0.01345 0.01441 0.01494 0.01603 0.02299 Eigenvalues --- 0.02433 0.02545 0.02806 0.03213 0.03496 Eigenvalues --- 0.03623 0.04078 0.04362 0.04637 0.05170 Eigenvalues --- 0.05192 0.05468 0.06992 0.07205 0.07498 Eigenvalues --- 0.07510 0.07957 0.08524 0.09175 0.09511 Eigenvalues --- 0.09609 0.10187 0.10659 0.10992 0.11804 Eigenvalues --- 0.11868 0.12668 0.14571 0.18603 0.18950 Eigenvalues --- 0.23155 0.25514 0.25847 0.25893 0.28658 Eigenvalues --- 0.29241 0.29885 0.30411 0.31511 0.31912 Eigenvalues --- 0.31984 0.32754 0.33976 0.35264 0.35275 Eigenvalues --- 0.35974 0.36066 0.37327 0.38793 0.39098 Eigenvalues --- 0.41577 0.41606 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56373 -0.55890 -0.17676 0.17308 0.15535 D29 R5 D61 D45 D9 1 -0.15194 0.12337 0.11896 -0.11674 -0.11287 RFO step: Lambda0=1.034668601D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021184 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68442 0.00000 0.00000 -0.00005 -0.00005 2.68437 R4 2.68438 0.00000 0.00000 0.00004 0.00004 2.68443 R5 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R7 2.63214 -0.00001 0.00000 -0.00003 -0.00003 2.63211 R8 4.34843 0.00000 0.00000 0.00002 0.00002 4.34846 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 0.00000 0.00000 0.00002 0.00002 2.63214 R11 4.34831 0.00000 0.00000 -0.00008 -0.00008 4.34823 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R21 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91219 0.00000 0.00000 0.00003 0.00003 1.91222 A3 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A6 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22091 0.00000 0.00000 -0.00001 -0.00001 2.22090 A8 1.90156 0.00000 0.00000 0.00001 0.00001 1.90157 A9 1.86837 0.00000 0.00000 -0.00002 -0.00002 1.86835 A10 2.03263 0.00000 0.00000 0.00002 0.00002 2.03264 A11 1.54605 0.00000 0.00000 -0.00004 -0.00004 1.54601 A12 1.78483 0.00000 0.00000 0.00004 0.00004 1.78487 A13 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A14 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A15 1.86839 0.00000 0.00000 0.00002 0.00002 1.86841 A16 2.03263 0.00000 0.00000 -0.00001 -0.00001 2.03263 A17 1.54598 0.00000 0.00000 0.00008 0.00008 1.54606 A18 1.78492 0.00000 0.00000 -0.00008 -0.00008 1.78484 A19 1.84722 0.00000 0.00000 0.00000 0.00000 1.84723 A20 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A21 1.73627 0.00000 0.00000 -0.00003 -0.00003 1.73624 A22 1.69850 0.00000 0.00000 0.00003 0.00003 1.69852 A23 1.64388 0.00000 0.00000 0.00009 0.00009 1.64396 A24 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A25 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A26 2.10610 0.00000 0.00000 -0.00005 -0.00005 2.10605 A27 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A28 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A32 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A33 1.69851 0.00000 0.00000 -0.00004 -0.00004 1.69847 A34 1.73623 0.00000 0.00000 0.00005 0.00005 1.73628 A35 1.64396 0.00000 0.00000 -0.00007 -0.00007 1.64389 A36 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A37 2.10603 0.00000 0.00000 0.00006 0.00006 2.10609 A38 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A39 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92273 A40 1.88594 0.00000 0.00000 0.00004 0.00004 1.88598 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83824 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A46 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A47 1.88599 0.00000 0.00000 -0.00003 -0.00003 1.88596 A48 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A50 1.83824 0.00000 0.00000 0.00002 0.00002 1.83825 D1 2.37602 0.00000 0.00000 -0.00003 -0.00003 2.37599 D2 -1.78327 0.00000 0.00000 -0.00001 -0.00001 -1.78328 D3 0.30140 0.00000 0.00000 0.00000 0.00000 0.30140 D4 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D5 1.78332 0.00000 0.00000 -0.00007 -0.00007 1.78326 D6 -0.30136 0.00000 0.00000 -0.00007 -0.00007 -0.30143 D7 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00006 D8 2.59249 0.00000 0.00000 -0.00009 -0.00009 2.59240 D9 -1.77265 0.00000 0.00000 -0.00018 -0.00018 -1.77283 D10 -2.59230 0.00000 0.00000 -0.00009 -0.00009 -2.59239 D11 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D12 1.91812 0.00000 0.00000 -0.00021 -0.00021 1.91791 D13 1.77295 0.00000 0.00000 -0.00013 -0.00013 1.77283 D14 -1.91786 0.00000 0.00000 -0.00016 -0.00016 -1.91802 D15 0.00019 0.00000 0.00000 -0.00025 -0.00025 -0.00006 D16 0.18707 0.00000 0.00000 0.00011 0.00011 0.18718 D17 -2.47186 0.00000 0.00000 0.00010 0.00010 -2.47177 D18 2.16054 0.00000 0.00000 0.00012 0.00012 2.16066 D19 0.99634 0.00000 0.00000 0.00021 0.00021 0.99655 D20 3.11050 0.00000 0.00000 0.00020 0.00020 3.11070 D21 -1.12720 0.00000 0.00000 0.00018 0.00018 -1.12702 D22 -3.04002 0.00000 0.00000 0.00018 0.00018 -3.03983 D23 -0.92586 0.00000 0.00000 0.00017 0.00017 -0.92569 D24 1.11963 0.00000 0.00000 0.00015 0.00015 1.11978 D25 -1.00162 0.00000 0.00000 0.00020 0.00020 -1.00142 D26 1.11254 0.00000 0.00000 0.00018 0.00018 1.11273 D27 -3.12516 0.00000 0.00000 0.00016 0.00016 -3.12500 D28 -0.18719 0.00000 0.00000 0.00008 0.00008 -0.18712 D29 2.47170 0.00000 0.00000 0.00005 0.00005 2.47175 D30 -2.16073 0.00000 0.00000 0.00009 0.00009 -2.16064 D31 -3.11081 0.00000 0.00000 0.00020 0.00020 -3.11061 D32 -0.99667 0.00000 0.00000 0.00021 0.00021 -0.99646 D33 1.12693 0.00000 0.00000 0.00017 0.00017 1.12710 D34 0.92558 0.00000 0.00000 0.00017 0.00017 0.92575 D35 3.03973 0.00000 0.00000 0.00018 0.00018 3.03991 D36 -1.11986 0.00000 0.00000 0.00014 0.00014 -1.11972 D37 -1.11282 0.00000 0.00000 0.00017 0.00017 -1.11265 D38 1.00133 0.00000 0.00000 0.00017 0.00017 1.00150 D39 3.12492 0.00000 0.00000 0.00014 0.00014 3.12506 D40 -1.73971 0.00000 0.00000 0.00003 0.00003 -1.73967 D41 1.15230 0.00000 0.00000 0.00006 0.00006 1.15236 D42 0.09521 0.00000 0.00000 0.00001 0.00001 0.09522 D43 2.98721 0.00000 0.00000 0.00004 0.00004 2.98725 D44 2.81023 0.00000 0.00000 -0.00007 -0.00007 2.81016 D45 -0.58095 0.00000 0.00000 -0.00005 -0.00005 -0.58099 D46 -1.21368 0.00000 0.00000 0.00033 0.00033 -1.21336 D47 0.96126 0.00000 0.00000 0.00034 0.00034 0.96160 D48 2.96092 0.00000 0.00000 0.00035 0.00035 2.96127 D49 -3.00558 0.00000 0.00000 0.00032 0.00032 -3.00526 D50 -0.83064 0.00000 0.00000 0.00033 0.00033 -0.83030 D51 1.16903 0.00000 0.00000 0.00034 0.00034 1.16937 D52 0.55020 0.00000 0.00000 0.00040 0.00040 0.55060 D53 2.72514 0.00000 0.00000 0.00041 0.00041 2.72555 D54 -1.55839 0.00000 0.00000 0.00043 0.00043 -1.55796 D55 -2.89289 0.00000 0.00000 -0.00010 -0.00010 -2.89300 D56 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D57 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D58 2.89306 0.00000 0.00000 -0.00010 -0.00010 2.89297 D59 -1.15237 0.00000 0.00000 0.00005 0.00005 -1.15232 D60 -2.98724 0.00000 0.00000 0.00002 0.00002 -2.98722 D61 0.58098 0.00000 0.00000 -0.00004 -0.00004 0.58093 D62 1.73969 0.00000 0.00000 0.00003 0.00003 1.73972 D63 -0.09518 0.00000 0.00000 0.00000 0.00000 -0.09518 D64 -2.81015 0.00000 0.00000 -0.00007 -0.00007 -2.81021 D65 -0.96179 0.00000 0.00000 0.00034 0.00034 -0.96145 D66 -2.96146 0.00000 0.00000 0.00034 0.00034 -2.96112 D67 1.21318 0.00000 0.00000 0.00032 0.00032 1.21350 D68 -2.72572 0.00000 0.00000 0.00042 0.00042 -2.72531 D69 1.55779 0.00000 0.00000 0.00042 0.00042 1.55821 D70 -0.55076 0.00000 0.00000 0.00040 0.00040 -0.55036 D71 0.83011 0.00000 0.00000 0.00035 0.00035 0.83046 D72 -1.16957 0.00000 0.00000 0.00036 0.00036 -1.16921 D73 3.00508 0.00000 0.00000 0.00033 0.00033 3.00541 D74 0.00038 0.00000 0.00000 -0.00053 -0.00053 -0.00015 D75 -2.16692 0.00000 0.00000 -0.00056 -0.00056 -2.16748 D76 2.09773 0.00000 0.00000 -0.00057 -0.00057 2.09715 D77 2.16772 0.00000 0.00000 -0.00056 -0.00056 2.16716 D78 0.00043 0.00000 0.00000 -0.00059 -0.00059 -0.00017 D79 -2.01811 0.00000 0.00000 -0.00060 -0.00060 -2.01872 D80 -2.09690 0.00000 0.00000 -0.00058 -0.00058 -2.09748 D81 2.01898 0.00000 0.00000 -0.00060 -0.00060 2.01838 D82 0.00044 0.00000 0.00000 -0.00062 -0.00062 -0.00017 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.200346D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.301 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5836 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5606 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5622 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8904 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8899 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2921 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2486 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9513 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0496 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4609 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5819 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.2634 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2476 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.051 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4613 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5782 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.2683 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8381 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8383 -DE/DX = 0.0 ! ! A21 A(3,10,11) 99.4809 -DE/DX = 0.0 ! ! A22 A(3,10,12) 97.3169 -DE/DX = 0.0 ! ! A23 A(3,10,21) 94.1872 -DE/DX = 0.0 ! ! A24 A(11,10,12) 119.0004 -DE/DX = 0.0 ! ! A25 A(11,10,21) 115.9477 -DE/DX = 0.0 ! ! A26 A(12,10,21) 120.6709 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.1303 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.5415 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.7619 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.7621 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.5409 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1315 -DE/DX = 0.0 ! ! A33 A(2,16,14) 97.3176 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4785 -DE/DX = 0.0 ! ! A35 A(2,16,18) 94.1922 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0014 -DE/DX = 0.0 ! ! A37 A(14,16,18) 120.6667 -DE/DX = 0.0 ! ! A38 A(17,16,18) 115.9494 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1659 -DE/DX = 0.0 ! ! A40 A(16,18,20) 108.0566 -DE/DX = 0.0 ! ! A41 A(16,18,21) 112.8257 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3243 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9628 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1838 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8252 -DE/DX = 0.0 ! ! A46 A(10,21,22) 110.164 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.0594 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.963 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1843 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3231 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1357 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1739 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2692 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1319 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.177 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2664 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0064 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5387 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.5656 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5276 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 109.9004 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 101.5827 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -109.885 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0107 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7183 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6273 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) 123.7898 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 57.0861 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.2185 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) -64.5837 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) -174.1803 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -53.0478 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) 64.1499 -DE/DX = 0.0 ! ! D25 D(9,2,16,14) -57.3884 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) 63.7441 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) -179.0582 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7254 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6181 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -123.8007 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -178.2365 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -57.1047 -DE/DX = 0.0 ! ! D33 D(2,3,10,21) 64.5683 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 53.032 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) 174.1638 -DE/DX = 0.0 ! ! D36 D(6,3,10,21) -64.1632 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) -63.7599 -DE/DX = 0.0 ! ! D38 D(8,3,10,12) 57.3719 -DE/DX = 0.0 ! ! D39 D(8,3,10,21) 179.0449 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -99.6778 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 66.0221 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 5.4549 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 171.1548 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 161.0144 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -33.2857 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -69.5389 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 55.076 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 169.6483 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) -172.2068 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -47.5919 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 66.9804 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 31.5239 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 156.1388 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -89.2889 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -165.7507 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0065 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0032 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 165.7603 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -66.0259 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -171.1565 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 33.2874 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 99.6771 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -5.4535 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -161.0096 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -55.1063 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) -169.6793 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 69.5101 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -156.1724 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 89.2546 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -31.556 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 47.5618 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -67.0112 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 172.1782 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0218 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -124.1553 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.1908 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 124.2015 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0244 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6294 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.1438 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.6792 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578778 -0.001043 0.173617 2 6 0 -0.716346 -0.691109 -0.871904 3 6 0 -0.716805 0.692287 -0.870567 4 1 0 -2.877089 -0.002173 1.225713 5 1 0 -0.388070 -1.344776 -1.668387 6 1 0 -0.389049 1.347697 -1.665832 7 1 0 -3.467647 -0.000662 -0.482044 8 8 0 -1.780874 1.143524 -0.093264 9 8 0 -1.780182 -1.144569 -0.095558 10 6 0 1.107451 1.366418 0.359211 11 1 0 0.969775 2.445373 0.307599 12 6 0 0.785015 0.704683 1.529767 13 1 0 0.318103 1.243514 2.350371 14 6 0 0.785331 -0.706755 1.528585 15 1 0 0.318614 -1.247170 2.348259 16 6 0 1.108195 -1.366370 0.356956 17 1 0 0.971045 -2.445301 0.303503 18 6 0 2.115933 -0.777732 -0.608482 19 1 0 1.945097 -1.170046 -1.620020 20 1 0 3.113305 -1.138564 -0.321697 21 6 0 2.115302 0.779929 -0.607417 22 1 0 1.943716 1.173493 -1.618347 23 1 0 3.112504 1.141186 -0.320581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244540 0.000000 3 C 2.244542 1.383398 0.000000 4 H 1.093570 3.089246 3.089253 0.000000 5 H 3.161930 1.081402 2.212286 4.046432 0.000000 6 H 3.161896 2.212279 1.081403 4.046421 2.692474 7 H 1.104527 2.863279 2.863260 1.806985 3.563404 8 O 1.420532 2.259509 1.392859 2.062525 3.257691 9 O 1.420515 1.392870 2.259524 2.062530 2.109941 10 C 3.936073 3.012523 2.301025 4.301211 3.701123 11 H 4.312206 3.751234 2.702950 4.650997 4.484807 12 C 3.694900 3.157585 2.831469 3.742071 3.975500 13 H 3.831331 3.898193 3.427729 3.609133 4.832012 14 C 3.694752 2.831541 3.157477 3.741855 3.464761 15 H 3.831029 3.427798 3.898003 3.608691 4.079507 16 C 3.935924 2.301092 3.012558 4.300961 2.518192 17 H 4.311903 2.702972 3.751231 4.650535 2.635659 18 C 4.822368 2.845822 3.202195 5.375503 2.777584 19 H 5.004912 2.805769 3.334020 5.719755 2.340201 20 H 5.825727 3.894762 4.280540 6.290523 3.757090 21 C 4.822273 3.201896 2.845657 5.375501 3.450638 22 H 5.004360 3.333144 2.805193 5.719355 3.432406 23 H 5.825771 4.280345 3.894561 6.290748 4.500068 6 7 8 9 10 6 H 0.000000 7 H 3.563312 0.000000 8 O 2.109937 2.074974 0.000000 9 O 3.257668 2.074954 2.288095 0.000000 10 C 2.518067 4.848519 2.932035 3.853607 0.000000 11 H 2.635474 5.128093 3.069457 4.540097 1.088927 12 C 3.464642 4.757103 3.067669 3.555509 1.382771 13 H 4.079314 4.889013 3.222895 4.011023 2.145435 14 C 3.975454 4.756996 3.555183 3.067796 2.401924 15 H 4.831879 4.888780 4.010524 3.222998 3.377782 16 C 3.701293 4.848444 3.853438 2.932011 2.732788 17 H 4.484971 5.127897 4.539840 3.069267 3.814565 18 C 3.451141 5.638811 4.375132 3.946818 2.559462 19 H 3.433565 5.653340 4.643969 4.025213 3.324553 20 H 4.500520 6.680529 5.404914 4.898713 3.280552 21 C 2.777477 5.638649 3.946738 4.374984 1.514630 22 H 2.339743 5.652670 4.024841 4.643244 2.155759 23 H 3.756757 6.680440 4.898655 5.404968 2.129104 11 12 13 14 15 11 H 0.000000 12 C 2.134908 0.000000 13 H 2.458060 1.087078 0.000000 14 C 3.385370 1.411438 2.167298 0.000000 15 H 4.268861 2.167300 2.490685 1.087078 0.000000 16 C 3.814574 2.401914 3.377787 1.382768 2.145445 17 H 4.890676 3.385370 4.268882 2.134914 2.458091 18 C 3.541368 2.922500 4.009045 2.518451 3.491854 19 H 4.211677 3.844679 4.923047 3.387242 4.289363 20 H 4.223191 3.499488 4.541740 3.004908 3.866621 21 C 2.218826 2.518508 3.491898 2.922595 4.009145 22 H 2.505097 3.387180 4.289318 3.844525 4.922858 23 H 2.585885 3.005250 3.866928 3.500005 4.542331 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 1.514629 2.218845 0.000000 19 H 2.155779 2.504994 1.098319 0.000000 20 H 2.129068 2.586062 1.098725 1.746809 0.000000 21 C 2.559469 3.541357 1.557662 2.203801 2.181344 22 H 3.324277 4.211326 2.203807 2.343540 2.897386 23 H 3.280876 4.223531 2.181350 2.897098 2.279751 21 22 23 21 C 0.000000 22 H 1.098323 0.000000 23 H 1.098723 1.746799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587497 -0.000043 0.207560 2 6 0 -0.755801 -0.691664 -0.889941 3 6 0 -0.755816 0.691733 -0.889872 4 1 0 -2.855723 -0.000111 1.267726 5 1 0 -0.450535 -1.346167 -1.694844 6 1 0 -0.450650 1.346308 -1.694757 7 1 0 -3.494680 0.000020 -0.422519 8 8 0 -1.797182 1.144024 -0.082998 9 8 0 -1.797227 -1.144071 -0.083191 10 6 0 1.102923 1.366408 0.286825 11 1 0 0.964150 2.445360 0.238155 12 6 0 0.813763 0.705851 1.466701 13 1 0 0.370570 1.245584 2.299772 14 6 0 0.813630 -0.705587 1.466819 15 1 0 0.370290 -1.245100 2.299953 16 6 0 1.102801 -1.366380 0.287082 17 1 0 0.963867 -2.445316 0.238556 18 6 0 2.082806 -0.778951 -0.707211 19 1 0 1.883114 -1.172139 -1.713109 20 1 0 3.087835 -1.139839 -0.448614 21 6 0 2.082663 0.778710 -0.707572 22 1 0 1.882470 1.171401 -1.713569 23 1 0 3.087735 1.139912 -0.449588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534131 0.9990452 0.9274246 ********************************************************************** 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -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 -- -0.45310 -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 -- -0.19051 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 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12043 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56385 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00003 0.00036 0.04865 -0.00053 0.00000 3 2PX 0.00002 0.00027 0.00093 0.00014 0.00000 4 2PY 0.00044 -0.00004 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00026 -0.00276 -0.01346 0.00269 0.00000 7 3PX -0.00008 -0.00081 -0.00021 0.00125 0.00000 8 3PY -0.00118 0.00011 0.00000 0.00000 -0.00003 9 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00003 0.00037 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00019 -0.00002 0.00000 0.00000 0.00004 14 4XZ -0.00001 -0.00006 -0.00006 -0.00017 0.00000 15 4YZ -0.00006 0.00001 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70280 -0.70160 17 2S -0.00013 0.00026 -0.00037 0.03464 -0.03558 18 2PX 0.00020 -0.00016 -0.00006 -0.00042 0.00032 19 2PY 0.00008 -0.00013 -0.00013 -0.00028 -0.00007 20 2PZ -0.00016 0.00015 0.00003 0.00052 -0.00061 21 3S 0.00150 -0.00146 0.00100 -0.00729 0.01890 22 3PX -0.00103 0.00047 -0.00084 -0.00005 0.00001 23 3PY -0.00042 0.00053 0.00051 0.00055 0.00447 24 3PZ 0.00093 -0.00046 0.00071 -0.00060 0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00639 0.00610 26 4YY -0.00014 0.00000 -0.00003 -0.00643 0.00589 27 4ZZ -0.00007 0.00000 -0.00006 -0.00635 0.00607 28 4XY -0.00003 0.00007 -0.00004 0.00009 0.00004 29 4XZ 0.00006 -0.00004 -0.00017 -0.00020 0.00020 30 4YZ 0.00002 -0.00007 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70126 0.70314 32 2S 0.00018 0.00023 -0.00037 0.03456 0.03566 33 2PX -0.00023 -0.00012 -0.00006 -0.00042 -0.00032 34 2PY 0.00010 0.00012 0.00013 0.00028 -0.00007 35 2PZ 0.00019 0.00012 0.00003 0.00052 0.00061 36 3S -0.00174 -0.00116 0.00100 -0.00725 -0.01891 37 3PX 0.00110 0.00027 -0.00084 -0.00005 -0.00002 38 3PY -0.00051 -0.00045 -0.00051 -0.00056 0.00447 39 3PZ -0.00100 -0.00028 0.00071 -0.00059 -0.00249 40 4XX 0.00009 0.00004 0.00012 -0.00637 -0.00612 41 4YY 0.00014 -0.00003 -0.00003 -0.00642 -0.00590 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00634 -0.00608 43 4XY -0.00004 -0.00006 0.00004 -0.00009 0.00004 44 4XZ -0.00006 -0.00003 -0.00017 -0.00020 -0.00020 45 4YZ 0.00003 0.00007 0.00001 -0.00008 -0.00001 46 4 H 1S 0.00002 0.00017 -0.00017 -0.00001 0.00000 47 2S 0.00001 0.00014 0.00248 0.00023 0.00000 48 5 H 1S 0.00000 0.00011 0.00006 -0.00027 0.00008 49 2S 0.00007 0.00007 0.00031 0.00163 -0.00088 50 6 H 1S 0.00003 0.00011 0.00006 -0.00027 -0.00008 51 2S -0.00006 0.00008 0.00031 0.00163 0.00089 52 7 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 53 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 54 8 O 1S 0.76372 0.63419 -0.00006 -0.00003 -0.00013 55 2S 0.01976 0.01651 0.00005 0.00011 -0.00031 56 2PX 0.00010 0.00007 0.00010 -0.00010 -0.00007 57 2PY -0.00069 -0.00054 0.00000 -0.00004 0.00003 58 2PZ -0.00024 -0.00020 -0.00005 0.00003 0.00003 59 3S 0.01029 0.00820 0.00094 -0.00009 0.00324 60 3PX 0.00027 0.00015 -0.00058 0.00043 0.00052 61 3PY -0.00024 -0.00031 0.00045 0.00072 -0.00023 62 3PZ -0.00021 -0.00006 0.00039 0.00015 -0.00001 63 4XX -0.00633 -0.00525 -0.00014 -0.00015 -0.00034 64 4YY -0.00635 -0.00532 -0.00049 -0.00001 -0.00036 65 4ZZ -0.00634 -0.00520 0.00005 -0.00005 -0.00033 66 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 67 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 68 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 69 9 O 1S -0.63418 0.76373 -0.00006 -0.00003 0.00013 70 2S -0.01639 0.01986 0.00005 0.00011 0.00031 71 2PX -0.00009 0.00009 0.00010 -0.00010 0.00007 72 2PY -0.00058 0.00066 0.00000 0.00004 0.00003 73 2PZ 0.00020 -0.00024 -0.00005 0.00003 -0.00003 74 3S -0.00861 0.00995 0.00094 -0.00008 -0.00324 75 3PX -0.00024 0.00019 -0.00058 0.00043 -0.00052 76 3PY -0.00018 0.00035 -0.00045 -0.00072 -0.00023 77 3PZ 0.00019 -0.00010 0.00039 0.00015 0.00001 78 4XX 0.00525 -0.00632 -0.00014 -0.00015 0.00034 79 4YY 0.00527 -0.00640 -0.00049 -0.00001 0.00036 80 4ZZ 0.00528 -0.00628 0.00005 -0.00005 0.00033 81 4XY -0.00002 0.00002 0.00025 -0.00004 0.00016 82 4XZ -0.00001 0.00003 0.00017 0.00030 -0.00037 83 4YZ -0.00001 0.00001 -0.00004 0.00014 -0.00014 84 10 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 85 2S -0.00011 -0.00008 0.00008 -0.00040 -0.00093 86 2PX -0.00003 -0.00004 -0.00004 0.00006 0.00005 87 2PY 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0.24543 143 3PZ 0.24619 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653394 -0.062512 -0.062513 0.370047 0.005511 0.005511 2 C -0.062512 4.925805 0.511391 0.005085 0.363413 -0.045552 3 C -0.062513 0.511391 4.925821 0.005086 -0.045548 0.363410 4 H 0.370047 0.005085 0.005086 0.603079 -0.000316 -0.000316 5 H 0.005511 0.363413 -0.045548 -0.000316 0.566944 -0.000242 6 H 0.005511 -0.045552 0.363410 -0.000316 -0.000242 0.566950 7 H 0.344925 0.005054 0.005052 -0.067648 0.000721 0.000721 8 O 0.265669 -0.040897 0.232650 -0.034082 0.002095 -0.034865 9 O 0.265672 0.232658 -0.040898 -0.034082 -0.034867 0.002095 10 C 0.001062 -0.005100 0.108678 0.000223 0.001566 -0.025389 11 H -0.000074 0.000944 -0.008925 0.000003 -0.000045 0.000007 12 C 0.002093 -0.027136 -0.014280 -0.000027 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000088 0.000012 -0.000105 14 C 0.002093 -0.014272 -0.027138 -0.000027 -0.000242 0.001156 15 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 16 C 0.001062 0.108667 -0.005094 0.000223 -0.025381 0.001566 17 H -0.000074 -0.008925 0.000944 0.000003 0.000007 -0.000045 18 C 0.000003 -0.016329 -0.008676 -0.000003 -0.002062 0.000178 19 H -0.000011 -0.005285 0.000463 -0.000001 0.007908 -0.000510 20 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 21 C 0.000003 -0.008677 -0.016330 -0.000003 0.000177 -0.002070 22 H -0.000011 0.000464 -0.005292 -0.000001 -0.000511 0.007917 23 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344925 0.265669 0.265672 0.001062 -0.000074 0.002093 2 C 0.005054 -0.040897 0.232658 -0.005100 0.000944 -0.027136 3 C 0.005052 0.232650 -0.040898 0.108678 -0.008925 -0.014280 4 H -0.067648 -0.034082 -0.034082 0.000223 0.000003 -0.000027 5 H 0.000721 0.002095 -0.034867 0.001566 -0.000045 0.001155 6 H 0.000721 -0.034865 0.002095 -0.025389 0.000007 -0.000242 7 H 0.685952 -0.050468 -0.050473 -0.000104 0.000000 0.000173 8 O -0.050468 8.198868 -0.046016 -0.020442 0.000694 0.001626 9 O -0.050473 -0.046016 8.198863 -0.000063 -0.000014 0.002493 10 C -0.000104 -0.020442 -0.000063 4.996738 0.361727 0.567572 11 H 0.000000 0.000694 -0.000014 0.361727 0.610158 -0.038390 12 C 0.000173 0.001626 0.002493 0.567572 -0.038390 4.863725 13 H 0.000002 0.000455 -0.000013 -0.049075 -0.007911 0.366953 14 C 0.000173 0.002496 0.001624 -0.040449 0.007059 0.513833 15 H 0.000002 -0.000013 0.000454 0.005862 -0.000146 -0.050070 16 C -0.000104 -0.000064 -0.020441 -0.023077 0.000197 -0.040455 17 H 0.000000 -0.000014 0.000695 0.000197 -0.000003 0.007059 18 C 0.000003 0.000172 0.000367 -0.035094 0.005215 -0.030114 19 H 0.000001 -0.000004 0.000142 0.001631 -0.000165 0.000899 20 H 0.000000 -0.000001 -0.000024 0.002203 -0.000109 0.001829 21 C 0.000003 0.000367 0.000171 0.371242 -0.053193 -0.024796 22 H 0.000001 0.000142 -0.000004 -0.037716 -0.001209 0.003489 23 H 0.000000 -0.000024 -0.000001 -0.034285 -0.000544 -0.005803 13 14 15 16 17 18 1 C 0.000109 0.002093 0.000109 0.001062 -0.000074 0.000003 2 C 0.000247 -0.014272 0.000047 0.108667 -0.008925 -0.016329 3 C 0.000046 -0.027138 0.000247 -0.005094 0.000944 -0.008676 4 H 0.000088 -0.000027 0.000088 0.000223 0.000003 -0.000003 5 H 0.000012 -0.000242 -0.000105 -0.025381 0.000007 -0.002062 6 H -0.000105 0.001156 0.000012 0.001566 -0.000045 0.000178 7 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 8 O 0.000455 0.002496 -0.000013 -0.000064 -0.000014 0.000172 9 O -0.000013 0.001624 0.000454 -0.020441 0.000695 0.000367 10 C -0.049075 -0.040449 0.005862 -0.023077 0.000197 -0.035094 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 0.005215 12 C 0.366953 0.513833 -0.050070 -0.040455 0.007059 -0.030114 13 H 0.612035 -0.050070 -0.007056 0.005863 -0.000146 -0.000116 14 C -0.050070 4.863758 0.366955 0.567560 -0.038391 -0.024797 15 H -0.007056 0.366955 0.612034 -0.049077 -0.007911 0.005622 16 C 0.005863 0.567560 -0.049077 4.996748 0.361729 0.371234 17 H -0.000146 -0.038391 -0.007911 0.361729 0.610152 -0.053190 18 C -0.000116 -0.024797 0.005622 0.371234 -0.053190 5.075076 19 H 0.000016 0.003490 -0.000185 -0.037701 -0.001214 0.356916 20 H -0.000002 -0.005810 -0.000064 -0.034294 -0.000541 0.368644 21 C 0.005622 -0.030121 -0.000116 -0.035088 0.005215 0.329146 22 H -0.000185 0.000900 0.000016 0.001627 -0.000165 -0.028743 23 H -0.000064 0.001826 -0.000002 0.002207 -0.000109 -0.035152 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 -0.000011 0.000000 2 C -0.005285 0.002106 -0.008677 0.000464 0.000388 3 C 0.000463 0.000388 -0.016330 -0.005292 0.002107 4 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 5 H 0.007908 -0.000275 0.000177 -0.000511 0.000014 6 H -0.000510 0.000014 -0.002070 0.007917 -0.000275 7 H 0.000001 0.000000 0.000003 0.000001 0.000000 8 O -0.000004 -0.000001 0.000367 0.000142 -0.000024 9 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 10 C 0.001631 0.002203 0.371242 -0.037716 -0.034285 11 H -0.000165 -0.000109 -0.053193 -0.001209 -0.000544 12 C 0.000899 0.001829 -0.024796 0.003489 -0.005803 13 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 14 C 0.003490 -0.005810 -0.030121 0.000900 0.001826 15 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 16 C -0.037701 -0.034294 -0.035088 0.001627 0.002207 17 H -0.001214 -0.000541 0.005215 -0.000165 -0.000109 18 C 0.356916 0.368644 0.329146 -0.028743 -0.035152 19 H 0.625229 -0.043447 -0.028745 -0.011487 0.004710 20 H -0.043447 0.601471 -0.035156 0.004713 -0.010679 21 C -0.028745 -0.035156 5.075095 0.356904 0.368640 22 H -0.011487 0.004713 0.356904 0.625263 -0.043452 23 H 0.004710 -0.010679 0.368640 -0.043452 0.601473 Mulliken charges: 1 1 C 0.207929 2 C 0.078415 3 C 0.078411 4 H 0.152578 5 H 0.160070 6 H 0.160072 7 H 0.126016 8 O -0.478345 9 O -0.478340 10 C -0.147908 11 H 0.124723 12 C -0.101586 13 H 0.123298 14 C -0.101605 15 H 0.123298 16 C -0.147908 17 H 0.124726 18 C -0.278299 19 H 0.127350 20 H 0.149032 21 C -0.278293 22 H 0.127341 23 H 0.149024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486524 2 C 0.238485 3 C 0.238483 8 O -0.478345 9 O -0.478340 10 C -0.023185 12 C 0.021712 14 C 0.021693 16 C -0.023181 18 C -0.001918 21 C -0.001928 Electronic spatial extent (au): = 1485.1746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7702 YYY= 0.0009 ZZZ= -0.9033 XYY= 4.0794 XXY= 0.0000 XXZ= 0.4499 XZZ= -11.0205 YZZ= -0.0003 YYZ= -2.8065 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9042 YYYY= -453.5193 ZZZZ= -374.8232 XXXY= 0.0014 XXXZ= -18.8602 YYYX= 0.0010 YYYZ= 0.0005 ZZZX= -10.3952 ZZZY= 0.0043 XXYY= -281.2238 XXZZ= -255.2292 YYZZ= -134.5011 XXYZ= -0.0036 YYXZ= -1.1865 ZZXY= -0.0004 N-N= 6.491442110713D+02 E-N=-2.463396145006D+03 KE= 4.958692504981D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026203 2 O -19.168145 29.026416 3 O -10.286021 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184999 15.891248 9 O -10.184983 15.885166 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290470 13 O -1.006404 2.783783 14 O -0.830584 1.393774 15 O -0.761100 1.732922 16 O -0.735993 1.473514 17 O -0.729960 1.511907 18 O -0.641461 1.871423 19 O -0.607851 1.696474 20 O -0.606735 1.505409 21 O -0.585295 1.405903 22 O -0.528809 1.344188 23 O -0.500667 1.235637 24 O -0.494694 0.988541 25 O -0.470844 1.372455 26 O -0.453096 1.129738 27 O -0.451442 1.558045 28 O -0.439880 1.455829 29 O -0.408474 1.373780 30 O -0.397519 1.222875 31 O -0.388484 1.335218 32 O -0.379532 1.738049 33 O -0.362680 1.577135 34 O -0.351208 2.030557 35 O -0.345828 1.372135 36 O -0.328502 2.080151 37 O -0.322522 1.474642 38 O -0.317249 1.376127 39 O -0.274651 1.485674 40 O -0.196483 1.364436 41 O -0.190514 1.731291 42 V -0.004621 1.485925 43 V 0.015432 1.609516 44 V 0.081001 0.915249 45 V 0.109306 1.687707 46 V 0.112674 1.183804 47 V 0.119651 0.934083 48 V 0.130577 1.027774 49 V 0.133833 1.168546 50 V 0.145662 1.769740 51 V 0.154504 1.476306 52 V 0.169647 1.340483 53 V 0.171652 1.165995 54 V 0.175191 1.480671 55 V 0.180019 1.673945 56 V 0.197235 1.279997 57 V 0.202998 1.210214 58 V 0.212508 2.247408 59 V 0.242897 1.377343 60 V 0.243185 1.426384 61 V 0.247893 1.298384 62 V 0.305768 1.659868 63 V 0.317430 1.461576 64 V 0.328671 1.784432 65 V 0.375845 2.420505 66 V 0.435524 1.974849 67 V 0.470780 1.836058 68 V 0.482679 1.849521 69 V 0.487320 1.723784 70 V 0.505734 1.943592 71 V 0.530408 2.089269 72 V 0.534097 2.108592 73 V 0.546821 2.682758 74 V 0.570174 2.010578 75 V 0.573646 2.105181 76 V 0.582497 1.892940 77 V 0.582919 2.333120 78 V 0.605969 2.037496 79 V 0.626450 1.941508 80 V 0.646686 2.544739 81 V 0.651716 2.585735 82 V 0.680281 2.396455 83 V 0.691774 2.207447 84 V 0.725478 2.419982 85 V 0.738150 2.502926 86 V 0.747100 2.102234 87 V 0.763055 2.595399 88 V 0.804861 2.689982 89 V 0.813024 2.493290 90 V 0.824737 2.636235 91 V 0.835675 2.550306 92 V 0.847814 2.543851 93 V 0.849115 2.717490 94 V 0.859114 2.467570 95 V 0.866605 2.758915 96 V 0.882298 2.477147 97 V 0.888053 2.763380 98 V 0.891083 2.716582 99 V 0.897251 2.421009 100 V 0.904019 2.640404 101 V 0.919498 2.645884 102 V 0.950552 2.581724 103 V 0.962274 2.723151 104 V 0.973369 2.502629 105 V 0.985607 2.701869 106 V 1.011354 2.626859 107 V 1.053429 2.444113 108 V 1.076111 2.863441 109 V 1.120428 2.670260 110 V 1.129671 2.448791 111 V 1.140314 2.491361 112 V 1.148104 2.912416 113 V 1.199608 2.731576 114 V 1.202986 2.410062 115 V 1.251518 2.443004 116 V 1.289959 2.614357 117 V 1.314326 3.088410 118 V 1.329320 2.513723 119 V 1.399920 2.550931 120 V 1.415033 2.593784 121 V 1.441397 2.613806 122 V 1.462972 2.614746 123 V 1.486728 2.665674 124 V 1.533137 2.751266 125 V 1.563854 2.815529 126 V 1.584160 2.784698 127 V 1.628998 2.826464 128 V 1.644021 2.794663 129 V 1.679856 2.875101 130 V 1.732429 2.883878 131 V 1.746850 2.873360 132 V 1.759800 3.108712 133 V 1.792156 3.008150 134 V 1.857994 3.081152 135 V 1.870892 3.167626 136 V 1.893815 3.375198 137 V 1.898633 3.266029 138 V 1.944167 3.272838 139 V 1.961286 3.454042 140 V 1.963133 3.439903 141 V 1.988866 3.731293 142 V 2.013155 3.677599 143 V 2.015459 3.676335 144 V 2.023235 3.500462 145 V 2.059252 3.569042 146 V 2.077814 3.498403 147 V 2.098797 3.469711 148 V 2.113562 3.535461 149 V 2.181231 3.674446 150 V 2.183727 3.631569 151 V 2.237840 3.551368 152 V 2.261890 3.625858 153 V 2.278216 3.580905 154 V 2.279616 3.533960 155 V 2.316276 3.724461 156 V 2.318615 3.591507 157 V 2.372393 3.754111 158 V 2.414591 3.847205 159 V 2.448605 3.809386 160 V 2.459888 3.794928 161 V 2.464065 3.874410 162 V 2.482323 3.840156 163 V 2.510882 4.035268 164 V 2.550414 3.953410 165 V 2.590767 4.382836 166 V 2.633656 4.414817 167 V 2.648740 4.252933 168 V 2.674128 4.230536 169 V 2.691908 4.389547 170 V 2.701510 4.314822 171 V 2.754757 4.306831 172 V 2.767595 4.287607 173 V 2.803449 4.638520 174 V 2.888679 4.501862 175 V 2.896741 4.660071 176 V 2.943394 4.756898 177 V 3.132752 4.935505 178 V 3.137584 4.878452 179 V 4.011880 10.923859 180 V 4.124306 10.774111 181 V 4.127729 10.127372 182 V 4.223119 10.317915 183 V 4.288359 10.231826 184 V 4.360761 10.435613 185 V 4.379901 10.329659 186 V 4.448622 10.394583 187 V 4.509002 10.502717 188 V 4.603253 10.567470 189 V 4.870945 11.529623 Total kinetic energy from orbitals= 4.958692504981D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|AP6715|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,-2.5787776925,-0.0010427143,0.1736171876|C,-0.716345994,-0.6911094 498,-0.8719042933|C,-0.7168054015,0.6922873587,-0.8705665225|H,-2.8770 886932,-0.0021725289,1.2257128959|H,-0.3880701438,-1.3447757813,-1.668 3872948|H,-0.389049115,1.3476970902,-1.6658319017|H,-3.4676470419,-0.0 006624974,-0.4820438176|O,-1.7808735925,1.1435243223,-0.0932637851|O,- 1.7801816602,-1.1445691016,-0.0955578844|C,1.1074505125,1.3664176361,0 .3592113367|H,0.9697747079,2.4453729319,0.3075992914|C,0.7850147499,0. 7046830249,1.5297665145|H,0.3181025697,1.2435137677,2.3503711884|C,0.7 853305216,-0.7067546097,1.5285848395|H,0.3186144285,-1.2471701601,2.34 82590601|C,1.1081953507,-1.3663697292,0.35695613|H,0.9710446931,-2.445 3007603,0.3035028546|C,2.1159332777,-0.7777320187,-0.6084821278|H,1.94 50972342,-1.1700457447,-1.6200201582|H,3.1133052911,-1.1385638383,-0.3 216973501|C,2.1153020661,0.7799294477,-0.607417265|H,1.9437162212,1.17 34929053,-1.6183471735|H,3.1125037106,1.1411864496,-0.3205807248||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.345e-009|RMSF=2. 076e-006|Dipole=0.062388,0.0004157,-0.4248697|Quadrupole=0.4504037,-1. 7111482,1.2607445,0.002597,-2.1263943,-0.0036567|PG=C01 [X(C9H12O2)]|| @ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 31 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:05:51 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5787776925,-0.0010427143,0.1736171876 C,0,-0.716345994,-0.6911094498,-0.8719042933 C,0,-0.7168054015,0.6922873587,-0.8705665225 H,0,-2.8770886932,-0.0021725289,1.2257128959 H,0,-0.3880701438,-1.3447757813,-1.6683872948 H,0,-0.389049115,1.3476970902,-1.6658319017 H,0,-3.4676470419,-0.0006624974,-0.4820438176 O,0,-1.7808735925,1.1435243223,-0.0932637851 O,0,-1.7801816602,-1.1445691016,-0.0955578844 C,0,1.1074505125,1.3664176361,0.3592113367 H,0,0.9697747079,2.4453729319,0.3075992914 C,0,0.7850147499,0.7046830249,1.5297665145 H,0,0.3181025697,1.2435137677,2.3503711884 C,0,0.7853305216,-0.7067546097,1.5285848395 H,0,0.3186144285,-1.2471701601,2.3482590601 C,0,1.1081953507,-1.3663697292,0.35695613 H,0,0.9710446931,-2.4453007603,0.3035028546 C,0,2.1159332777,-0.7777320187,-0.6084821278 H,0,1.9450972342,-1.1700457447,-1.6200201582 H,0,3.1133052911,-1.1385638383,-0.3216973501 C,0,2.1153020661,0.7799294477,-0.607417265 H,0,1.9437162212,1.1734929053,-1.6183471735 H,0,3.1125037106,1.1411864496,-0.3205807248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5836 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5606 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5622 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8904 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8899 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2921 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2486 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9513 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.0496 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4609 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 88.5819 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 102.2634 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2476 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9509 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.051 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4613 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 88.5782 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 102.2683 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8381 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8383 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 99.4809 calculate D2E/DX2 analytically ! ! A22 A(3,10,12) 97.3169 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 94.1872 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 119.0004 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 115.9477 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 120.6709 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 120.1303 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 118.5415 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.7619 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.7621 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.5409 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 120.1315 calculate D2E/DX2 analytically ! ! A33 A(2,16,14) 97.3176 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 99.4785 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 94.1922 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 119.0014 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 120.6667 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 115.9494 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 110.1659 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 108.0566 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 112.8257 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3243 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9628 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.1838 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8252 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 110.164 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.0594 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.963 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1843 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3231 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1357 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.1739 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.2692 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.1319 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.177 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2664 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0064 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5387 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -101.5656 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5276 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0046 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 109.9004 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) 101.5827 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) -109.885 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,10) 0.0107 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7183 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.6273 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) 123.7898 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,14) 57.0861 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 178.2185 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) -64.5837 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,14) -174.1803 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) -53.0478 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) 64.1499 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,14) -57.3884 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) 63.7441 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) -179.0582 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.7254 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.6181 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,1) -123.8007 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,11) -178.2365 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,12) -57.1047 calculate D2E/DX2 analytically ! ! D33 D(2,3,10,21) 64.5683 calculate D2E/DX2 analytically ! ! D34 D(6,3,10,11) 53.032 calculate D2E/DX2 analytically ! ! D35 D(6,3,10,12) 174.1638 calculate D2E/DX2 analytically ! ! D36 D(6,3,10,21) -64.1632 calculate D2E/DX2 analytically ! ! D37 D(8,3,10,11) -63.7599 calculate D2E/DX2 analytically ! ! D38 D(8,3,10,12) 57.3719 calculate D2E/DX2 analytically ! ! D39 D(8,3,10,21) 179.0449 calculate D2E/DX2 analytically ! ! D40 D(3,10,12,13) -99.6778 calculate D2E/DX2 analytically ! ! D41 D(3,10,12,14) 66.0221 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) 5.4549 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 171.1548 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 161.0144 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -33.2857 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) -69.5389 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) 55.076 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) 169.6483 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) -172.2068 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -47.5919 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 66.9804 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 31.5239 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 156.1388 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -89.2889 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) -165.7507 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0065 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0032 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) 165.7603 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,2) -66.0259 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -171.1565 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 33.2874 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,2) 99.6771 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) -5.4535 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -161.0096 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -55.1063 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) -169.6793 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 69.5101 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -156.1724 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 89.2546 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -31.556 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 47.5618 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -67.0112 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) 172.1782 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) 0.0218 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -124.1553 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.1908 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 124.2015 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0244 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.6294 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -120.1438 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.6792 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578778 -0.001043 0.173617 2 6 0 -0.716346 -0.691109 -0.871904 3 6 0 -0.716805 0.692287 -0.870567 4 1 0 -2.877089 -0.002173 1.225713 5 1 0 -0.388070 -1.344776 -1.668387 6 1 0 -0.389049 1.347697 -1.665832 7 1 0 -3.467647 -0.000662 -0.482044 8 8 0 -1.780874 1.143524 -0.093264 9 8 0 -1.780182 -1.144569 -0.095558 10 6 0 1.107451 1.366418 0.359211 11 1 0 0.969775 2.445373 0.307599 12 6 0 0.785015 0.704683 1.529767 13 1 0 0.318103 1.243514 2.350371 14 6 0 0.785331 -0.706755 1.528585 15 1 0 0.318614 -1.247170 2.348259 16 6 0 1.108195 -1.366370 0.356956 17 1 0 0.971045 -2.445301 0.303503 18 6 0 2.115933 -0.777732 -0.608482 19 1 0 1.945097 -1.170046 -1.620020 20 1 0 3.113305 -1.138564 -0.321697 21 6 0 2.115302 0.779929 -0.607417 22 1 0 1.943716 1.173493 -1.618347 23 1 0 3.112504 1.141186 -0.320581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244540 0.000000 3 C 2.244542 1.383398 0.000000 4 H 1.093570 3.089246 3.089253 0.000000 5 H 3.161930 1.081402 2.212286 4.046432 0.000000 6 H 3.161896 2.212279 1.081403 4.046421 2.692474 7 H 1.104527 2.863279 2.863260 1.806985 3.563404 8 O 1.420532 2.259509 1.392859 2.062525 3.257691 9 O 1.420515 1.392870 2.259524 2.062530 2.109941 10 C 3.936073 3.012523 2.301025 4.301211 3.701123 11 H 4.312206 3.751234 2.702950 4.650997 4.484807 12 C 3.694900 3.157585 2.831469 3.742071 3.975500 13 H 3.831331 3.898193 3.427729 3.609133 4.832012 14 C 3.694752 2.831541 3.157477 3.741855 3.464761 15 H 3.831029 3.427798 3.898003 3.608691 4.079507 16 C 3.935924 2.301092 3.012558 4.300961 2.518192 17 H 4.311903 2.702972 3.751231 4.650535 2.635659 18 C 4.822368 2.845822 3.202195 5.375503 2.777584 19 H 5.004912 2.805769 3.334020 5.719755 2.340201 20 H 5.825727 3.894762 4.280540 6.290523 3.757090 21 C 4.822273 3.201896 2.845657 5.375501 3.450638 22 H 5.004360 3.333144 2.805193 5.719355 3.432406 23 H 5.825771 4.280345 3.894561 6.290748 4.500068 6 7 8 9 10 6 H 0.000000 7 H 3.563312 0.000000 8 O 2.109937 2.074974 0.000000 9 O 3.257668 2.074954 2.288095 0.000000 10 C 2.518067 4.848519 2.932035 3.853607 0.000000 11 H 2.635474 5.128093 3.069457 4.540097 1.088927 12 C 3.464642 4.757103 3.067669 3.555509 1.382771 13 H 4.079314 4.889013 3.222895 4.011023 2.145435 14 C 3.975454 4.756996 3.555183 3.067796 2.401924 15 H 4.831879 4.888780 4.010524 3.222998 3.377782 16 C 3.701293 4.848444 3.853438 2.932011 2.732788 17 H 4.484971 5.127897 4.539840 3.069267 3.814565 18 C 3.451141 5.638811 4.375132 3.946818 2.559462 19 H 3.433565 5.653340 4.643969 4.025213 3.324553 20 H 4.500520 6.680529 5.404914 4.898713 3.280552 21 C 2.777477 5.638649 3.946738 4.374984 1.514630 22 H 2.339743 5.652670 4.024841 4.643244 2.155759 23 H 3.756757 6.680440 4.898655 5.404968 2.129104 11 12 13 14 15 11 H 0.000000 12 C 2.134908 0.000000 13 H 2.458060 1.087078 0.000000 14 C 3.385370 1.411438 2.167298 0.000000 15 H 4.268861 2.167300 2.490685 1.087078 0.000000 16 C 3.814574 2.401914 3.377787 1.382768 2.145445 17 H 4.890676 3.385370 4.268882 2.134914 2.458091 18 C 3.541368 2.922500 4.009045 2.518451 3.491854 19 H 4.211677 3.844679 4.923047 3.387242 4.289363 20 H 4.223191 3.499488 4.541740 3.004908 3.866621 21 C 2.218826 2.518508 3.491898 2.922595 4.009145 22 H 2.505097 3.387180 4.289318 3.844525 4.922858 23 H 2.585885 3.005250 3.866928 3.500005 4.542331 16 17 18 19 20 16 C 0.000000 17 H 1.088926 0.000000 18 C 1.514629 2.218845 0.000000 19 H 2.155779 2.504994 1.098319 0.000000 20 H 2.129068 2.586062 1.098725 1.746809 0.000000 21 C 2.559469 3.541357 1.557662 2.203801 2.181344 22 H 3.324277 4.211326 2.203807 2.343540 2.897386 23 H 3.280876 4.223531 2.181350 2.897098 2.279751 21 22 23 21 C 0.000000 22 H 1.098323 0.000000 23 H 1.098723 1.746799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587497 -0.000043 0.207560 2 6 0 -0.755801 -0.691664 -0.889941 3 6 0 -0.755816 0.691733 -0.889872 4 1 0 -2.855723 -0.000111 1.267726 5 1 0 -0.450535 -1.346167 -1.694844 6 1 0 -0.450650 1.346308 -1.694757 7 1 0 -3.494680 0.000020 -0.422519 8 8 0 -1.797182 1.144024 -0.082998 9 8 0 -1.797227 -1.144071 -0.083191 10 6 0 1.102923 1.366408 0.286825 11 1 0 0.964150 2.445360 0.238155 12 6 0 0.813763 0.705851 1.466701 13 1 0 0.370570 1.245584 2.299772 14 6 0 0.813630 -0.705587 1.466819 15 1 0 0.370290 -1.245100 2.299953 16 6 0 1.102801 -1.366380 0.287082 17 1 0 0.963867 -2.445316 0.238556 18 6 0 2.082806 -0.778951 -0.707211 19 1 0 1.883114 -1.172139 -1.713109 20 1 0 3.087835 -1.139839 -0.448614 21 6 0 2.082663 0.778710 -0.707572 22 1 0 1.882470 1.171401 -1.713569 23 1 0 3.087735 1.139912 -0.449588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534131 0.9990452 0.9274246 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.889660796872 -0.000080319469 0.392231935340 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 -4.889660796872 -0.000080319469 0.392231935340 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 -4.889660796872 -0.000080319469 0.392231935340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.889660796872 -0.000080319469 0.392231935340 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428257344069 -1.307056349449 -1.681744554585 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 -1.428257344069 -1.307056349449 -1.681744554585 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 -1.428257344069 -1.307056349449 -1.681744554585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428257344069 -1.307056349449 -1.681744554585 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428285357944 1.307186114814 -1.681615100527 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 -1.428285357944 1.307186114814 -1.681615100527 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 -1.428285357944 1.307186114814 -1.681615100527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428285357944 1.307186114814 -1.681615100527 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.396533459936 -0.000210191679 2.395654670154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -5.396533459936 -0.000210191679 2.395654670154 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.851388254554 -2.543886055419 -3.202791652452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.851388254554 -2.543886055419 -3.202791652452 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.851605629561 2.544152912436 -3.202626329997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.851605629561 2.544152912436 -3.202626329997 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.603987387223 0.000038433753 -0.798445524577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.603987387223 0.000038433753 -0.798445524577 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.396181000575 2.161891561352 -0.156843246651 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.396181000575 2.161891561352 -0.156843246651 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.396181000575 2.161891561352 -0.156843246651 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.396181000575 2.161891561352 -0.156843246651 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.396267335956 -2.161980731175 -0.157207597432 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.396267335956 -2.161980731175 -0.157207597432 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.396267335956 -2.161980731175 -0.157207597432 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.396267335956 -2.161980731175 -0.157207597432 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.084222694140 2.582137060332 0.542020978733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.084222694140 2.582137060332 0.542020978733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.084222694140 2.582137060332 0.542020978733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.084222694140 2.582137060332 0.542020978733 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.821979667620 4.621059843041 0.450048594805 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 1.821979667620 4.621059843041 0.450048594805 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.537788361498 1.333865677586 2.771663869869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.537788361498 1.333865677586 2.771663869869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.537788361498 1.333865677586 2.771663869869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.537788361498 1.333865677586 2.771663869869 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.700275396582 2.353813336412 4.345938421802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.700275396582 2.353813336412 4.345938421802 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.537537891660 -1.333365886023 2.771886103286 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 C14 Shell 42 SP 3 bf 119 - 122 1.537537891660 -1.333365886023 2.771886103286 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 C14 Shell 43 SP 1 bf 123 - 126 1.537537891660 -1.333365886023 2.771886103286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.537537891660 -1.333365886023 2.771886103286 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.699746265607 -2.352898920154 4.346282225333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.699746265607 -2.352898920154 4.346282225333 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.083991583208 -2.582084561800 0.542505886200 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 48 SP 3 bf 136 - 139 2.083991583208 -2.582084561800 0.542505886200 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 49 SP 1 bf 140 - 143 2.083991583208 -2.582084561800 0.542505886200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.083991583208 -2.582084561800 0.542505886200 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.821443809997 -4.620977547627 0.450805592343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.821443809997 -4.620977547627 0.450805592343 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.935933041600 -1.472004839642 -1.336435228036 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 C18 Shell 54 SP 3 bf 153 - 156 3.935933041600 -1.472004839642 -1.336435228036 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 C18 Shell 55 SP 1 bf 157 - 160 3.935933041600 -1.472004839642 -1.336435228036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.935933041600 -1.472004839642 -1.336435228036 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 3.558570475171 -2.215021144220 -3.237307343977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 3.558570475171 -2.215021144220 -3.237307343977 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.835163248549 -2.153983482703 -0.847758320949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.835163248549 -2.153983482703 -0.847758320949 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.935662525588 1.471549577761 -1.337117168837 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 3.935662525588 1.471549577761 -1.337117168837 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 3.935662525588 1.471549577761 -1.337117168837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.935662525588 1.471549577761 -1.337117168837 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.557352507909 2.213626730900 -3.238176248193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.557352507909 2.213626730900 -3.238176248193 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.834974459231 2.154120599192 -0.849597660281 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 5.834974459231 2.154120599192 -0.849597660281 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 649.1442110713 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:\Year 3\Computational Lab\Exercise 2\B3LYP optimisation of endo product transition state.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) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-13 9.73D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -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 -- -0.45310 -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 -- -0.19051 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 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12043 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56385 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07781 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01188 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 3 2PX 0.00002 0.00027 0.00093 0.00014 0.00000 4 2PY 0.00044 -0.00003 0.00000 0.00000 -0.00006 5 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00016 -0.00276 -0.01346 0.00269 0.00000 7 3PX -0.00005 -0.00081 -0.00021 0.00125 0.00000 8 3PY -0.00118 0.00007 0.00000 0.00000 -0.00003 9 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00019 -0.00001 0.00000 0.00000 0.00004 14 4XZ 0.00000 -0.00006 -0.00006 -0.00017 0.00000 15 4YZ -0.00006 0.00000 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70311 -0.70130 17 2S -0.00014 0.00026 -0.00037 0.03465 -0.03557 18 2PX 0.00021 -0.00015 -0.00006 -0.00042 0.00032 19 2PY 0.00008 -0.00013 -0.00013 -0.00028 -0.00007 20 2PZ -0.00017 0.00015 0.00003 0.00052 -0.00061 21 3S 0.00155 -0.00141 0.00100 -0.00730 0.01889 22 3PX -0.00104 0.00043 -0.00084 -0.00005 0.00001 23 3PY -0.00044 0.00052 0.00051 0.00055 0.00447 24 3PZ 0.00095 -0.00042 0.00071 -0.00060 0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00639 0.00610 26 4YY -0.00014 0.00000 -0.00003 -0.00644 0.00589 27 4ZZ -0.00007 0.00000 -0.00006 -0.00635 0.00606 28 4XY -0.00003 0.00007 -0.00004 0.00009 0.00004 29 4XZ 0.00006 -0.00004 -0.00017 -0.00020 0.00020 30 4YZ 0.00002 -0.00007 -0.00001 0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70095 0.70345 32 2S 0.00017 0.00024 -0.00037 0.03454 0.03567 33 2PX -0.00022 -0.00013 -0.00006 -0.00042 -0.00032 34 2PY 0.00010 0.00012 0.00013 0.00028 -0.00007 35 2PZ 0.00018 0.00013 0.00003 0.00052 0.00061 36 3S -0.00170 -0.00122 0.00100 -0.00724 -0.01892 37 3PX 0.00109 0.00031 -0.00084 -0.00005 -0.00002 38 3PY -0.00050 -0.00046 -0.00051 -0.00056 0.00447 39 3PZ -0.00099 -0.00031 0.00071 -0.00059 -0.00249 40 4XX 0.00009 0.00005 0.00012 -0.00637 -0.00612 41 4YY 0.00014 -0.00002 -0.00003 -0.00642 -0.00591 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00634 -0.00608 43 4XY -0.00004 -0.00007 0.00004 -0.00009 0.00004 44 4XZ -0.00006 -0.00004 -0.00017 -0.00020 -0.00020 45 4YZ 0.00003 0.00007 0.00001 -0.00008 -0.00001 46 4 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 47 2S 0.00001 0.00014 0.00248 0.00023 0.00000 48 5 H 1S -0.00001 0.00011 0.00006 -0.00027 0.00008 49 2S 0.00007 0.00007 0.00031 0.00163 -0.00088 50 6 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 51 2S -0.00006 0.00008 0.00031 0.00163 0.00089 52 7 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 53 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 54 8 O 1S 0.74177 0.65973 -0.00006 -0.00003 -0.00013 55 2S 0.01919 0.01717 0.00005 0.00011 -0.00031 56 2PX 0.00010 0.00007 0.00010 -0.00010 -0.00007 57 2PY -0.00067 -0.00056 0.00000 -0.00004 0.00003 58 2PZ -0.00023 -0.00021 -0.00005 0.00003 0.00003 59 3S 0.01001 0.00855 0.00094 -0.00009 0.00324 60 3PX 0.00027 0.00015 -0.00058 0.00043 0.00052 61 3PY -0.00023 -0.00032 0.00045 0.00072 -0.00023 62 3PZ -0.00021 -0.00007 0.00039 0.00015 -0.00001 63 4XX -0.00614 -0.00546 -0.00014 -0.00015 -0.00034 64 4YY -0.00617 -0.00553 -0.00049 -0.00001 -0.00036 65 4ZZ -0.00616 -0.00541 0.00005 -0.00005 -0.00033 66 4XY -0.00003 -0.00002 -0.00025 0.00004 0.00016 67 4XZ 0.00001 0.00003 0.00017 0.00030 0.00037 68 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 69 9 O 1S -0.65972 0.74178 -0.00006 -0.00003 0.00013 70 2S -0.01706 0.01929 0.00005 0.00011 0.00031 71 2PX -0.00009 0.00009 0.00010 -0.00010 0.00007 72 2PY -0.00060 0.00064 0.00000 0.00004 0.00003 73 2PZ 0.00021 -0.00023 -0.00005 0.00003 -0.00003 74 3S -0.00894 0.00966 0.00094 -0.00008 -0.00324 75 3PX -0.00025 0.00019 -0.00058 0.00043 -0.00052 76 3PY -0.00019 0.00035 -0.00045 -0.00072 -0.00023 77 3PZ 0.00020 -0.00009 0.00039 0.00015 0.00001 78 4XX 0.00547 -0.00614 -0.00014 -0.00015 0.00034 79 4YY 0.00548 -0.00622 -0.00049 -0.00001 0.00036 80 4ZZ 0.00549 -0.00609 0.00005 -0.00005 0.00033 81 4XY -0.00002 0.00002 0.00025 -0.00004 0.00016 82 4XZ -0.00001 0.00003 0.00017 0.00031 -0.00037 83 4YZ -0.00001 0.00001 -0.00004 0.00014 -0.00014 84 10 C 1S -0.00001 -0.00001 0.00003 -0.00009 -0.00025 85 2S -0.00011 -0.00008 0.00008 -0.00040 -0.00093 86 2PX -0.00003 -0.00004 -0.00004 0.00006 0.00005 87 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 88 2PZ 0.00002 0.00003 0.00002 -0.00002 -0.00005 89 3S 0.00091 0.00051 -0.00054 0.00142 0.00418 90 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 91 3PY -0.00038 -0.00018 0.00038 -0.00027 -0.00133 92 3PZ -0.00016 -0.00027 -0.00029 -0.00005 0.00027 93 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 94 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 95 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 96 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 97 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 98 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S 0.00006 0.00003 -0.00012 -0.00011 -0.00006 101 12 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 102 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 103 2PX -0.00006 -0.00004 0.00004 0.00009 0.00005 104 2PY 0.00001 0.00001 0.00001 0.00005 -0.00002 105 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 106 3S -0.00097 -0.00004 0.00056 0.00021 0.00042 107 3PX 0.00010 0.00002 -0.00004 -0.00015 -0.00041 108 3PY 0.00029 0.00001 0.00012 -0.00018 -0.00110 109 3PZ 0.00033 0.00007 -0.00013 -0.00010 0.00054 110 4XX 0.00008 0.00004 -0.00003 -0.00015 -0.00015 111 4YY 0.00004 0.00003 -0.00001 -0.00013 -0.00013 112 4ZZ 0.00003 0.00002 0.00000 -0.00014 -0.00013 113 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 114 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 115 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 116 13 H 1S 0.00004 0.00001 -0.00003 0.00005 -0.00002 117 2S -0.00006 -0.00002 -0.00005 -0.00014 -0.00013 118 14 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 119 2S -0.00008 0.00002 -0.00003 -0.00021 0.00032 120 2PX 0.00005 -0.00005 0.00004 0.00009 -0.00005 121 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 122 2PZ 0.00002 -0.00002 -0.00004 0.00014 -0.00014 123 3S 0.00096 -0.00015 0.00056 0.00021 -0.00042 124 3PX -0.00009 0.00003 -0.00004 -0.00015 0.00041 125 3PY 0.00028 -0.00005 -0.00012 0.00018 -0.00110 126 3PZ -0.00032 0.00011 -0.00013 -0.00010 -0.00054 127 4XX -0.00007 0.00005 -0.00003 -0.00015 0.00015 128 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 129 4ZZ -0.00003 0.00002 0.00000 -0.00014 0.00013 130 4XY -0.00002 -0.00001 0.00001 -0.00004 0.00008 131 4XZ -0.00001 0.00001 -0.00002 0.00003 -0.00002 132 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 133 15 H 1S -0.00004 0.00002 -0.00003 0.00005 0.00002 134 2S 0.00005 -0.00002 -0.00005 -0.00014 0.00013 135 16 C 1S 0.00001 -0.00001 0.00003 -0.00009 0.00025 136 2S 0.00010 -0.00010 0.00008 -0.00040 0.00093 137 2PX 0.00002 -0.00004 -0.00004 0.00006 -0.00005 138 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 139 2PZ -0.00002 0.00003 0.00002 -0.00002 0.00005 140 3S -0.00084 0.00061 -0.00054 0.00143 -0.00417 141 3PX -0.00003 0.00014 0.00018 -0.00077 0.00116 142 3PY -0.00036 0.00023 -0.00038 0.00028 -0.00133 143 3PZ 0.00013 -0.00029 -0.00029 -0.00005 -0.00027 144 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 145 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 146 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 147 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 148 4XZ 0.00001 0.00000 0.00002 0.00008 -0.00009 149 4YZ 0.00001 -0.00002 -0.00002 0.00000 0.00001 150 17 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 151 2S -0.00006 0.00004 -0.00012 -0.00010 0.00006 152 18 C 1S -0.00002 0.00001 -0.00002 -0.00007 0.00005 153 2S -0.00011 0.00008 -0.00005 -0.00009 0.00007 154 2PX 0.00002 0.00001 0.00004 0.00013 -0.00014 155 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 156 2PZ 0.00002 -0.00002 0.00000 0.00005 0.00002 157 3S 0.00080 -0.00053 0.00003 0.00021 0.00052 158 3PX -0.00042 0.00022 -0.00022 -0.00031 0.00031 159 3PY 0.00016 0.00006 0.00017 -0.00004 0.00019 160 3PZ 0.00012 -0.00012 0.00006 -0.00029 0.00052 161 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 162 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 163 4ZZ -0.00001 0.00001 -0.00002 -0.00003 0.00003 164 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 165 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 166 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 167 19 H 1S -0.00006 0.00004 -0.00002 -0.00003 0.00004 168 2S 0.00002 -0.00001 0.00007 -0.00036 0.00027 169 20 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 170 2S 0.00010 -0.00002 0.00011 0.00031 -0.00036 171 21 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 172 2S 0.00012 0.00007 -0.00005 -0.00009 -0.00007 173 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 174 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 175 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 176 3S -0.00086 -0.00043 0.00003 0.00021 -0.00052 177 3PX 0.00044 0.00017 -0.00022 -0.00031 -0.00031 178 3PY 0.00015 -0.00008 -0.00017 0.00004 0.00019 179 3PZ -0.00013 -0.00011 0.00006 -0.00028 -0.00052 180 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 181 4YY 0.00002 0.00002 -0.00003 -0.00005 -0.00005 182 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 183 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 184 4XZ 0.00002 0.00002 -0.00002 0.00002 0.00001 185 4YZ 0.00000 0.00000 -0.00001 0.00002 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-0.00129 -0.00003 -0.00262 -0.00133 187 2S -0.00167 -0.00248 -0.00029 -0.00791 -0.00418 188 23 H 1S -0.00001 -0.00222 -0.00148 -0.00193 -0.00002 189 2S -0.00023 -0.00949 -0.00415 -0.00662 -0.00039 161 162 163 164 165 161 4XX 0.00161 162 4YY -0.00013 0.00123 163 4ZZ -0.00022 -0.00010 0.00156 164 4XY 0.00000 0.00000 0.00000 0.00089 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 168 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 169 20 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 170 2S 0.00547 -0.00159 -0.00261 0.00038 0.00015 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00253 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 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 0.00000 0.00002 0.00000 0.00000 0.00000 187 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 188 23 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 189 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00199 0.21677 168 2S 0.00044 0.11803 0.17240 169 20 H 1S 0.00010 -0.00052 -0.00875 0.21519 170 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 171 21 C 1S 0.00000 0.00000 0.00010 0.00000 0.00014 172 2S 0.00000 -0.00011 -0.00181 -0.00013 -0.00231 173 2PX 0.00000 -0.00001 -0.00019 -0.00014 -0.00158 174 2PY 0.00000 -0.00033 -0.00489 -0.00033 -0.00474 175 2PZ 0.00109 -0.00012 -0.00166 -0.00001 -0.00024 176 3S 0.00000 -0.00129 -0.00249 -0.00222 -0.00949 177 3PX 0.00000 -0.00003 -0.00028 -0.00148 -0.00415 178 3PY 0.00000 -0.00262 -0.00791 -0.00193 -0.00662 179 3PZ 0.00071 -0.00133 -0.00417 -0.00002 -0.00039 180 4XX 0.00000 0.00000 0.00024 -0.00001 -0.00008 181 4YY 0.00000 0.00002 -0.00015 0.00003 -0.00005 182 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00021 183 4XY 0.00000 0.00000 0.00002 0.00006 0.00029 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00006 0.00030 0.00001 0.00003 186 22 H 1S 0.00006 -0.00004 -0.00166 0.00000 0.00037 187 2S 0.00030 -0.00166 -0.00812 0.00043 0.00391 188 23 H 1S 0.00001 0.00000 0.00043 -0.00005 -0.00190 189 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39947 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 176 3S -0.03468 0.23024 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 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 -0.00165 0.02726 0.00379 0.01177 0.08207 187 2S -0.00051 0.00973 0.00278 0.00735 0.05512 188 23 H 1S -0.00167 0.02754 0.08144 0.00963 0.00593 189 2S -0.00062 0.01033 0.05295 0.00575 0.00399 176 177 178 179 180 176 3S 0.31662 177 3PX 0.00000 0.08894 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 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 0.02945 0.00217 0.00756 0.05195 -0.00099 187 2S -0.00242 0.00261 0.00717 0.05288 -0.00306 188 23 H 1S 0.03249 0.05358 0.00703 0.00301 0.00518 189 2S 0.00684 0.05341 0.00609 0.00313 0.00547 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00081 0.00520 0.00006 0.00046 0.00199 187 2S -0.00121 0.00568 0.00002 0.00009 0.00044 188 23 H 1S -0.00087 -0.00094 0.00173 0.00078 0.00010 189 2S -0.00158 -0.00262 0.00038 0.00015 0.00003 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67632 4 2PY 0.53364 5 2PZ 0.77482 6 3S 0.44898 7 3PX 0.18880 8 3PY 0.10122 9 3PZ 0.28844 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01632 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48907 22 3PX 0.27372 23 3PY 0.17607 24 3PZ 0.24781 25 4XX -0.00673 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01212 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75458 35 2PZ 0.64391 36 3S 0.48907 37 3PX 0.27373 38 3PY 0.17608 39 3PZ 0.24779 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54105 47 2S 0.30638 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.54065 53 2S 0.33334 54 8 O 1S 1.99235 55 2S 0.89849 56 2PX 0.90462 57 2PY 0.96624 58 2PZ 1.04402 59 3S 1.01131 60 3PX 0.48633 61 3PY 0.56110 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89848 71 2PX 0.90461 72 2PY 0.96624 73 2PZ 1.04403 74 3S 1.01130 75 3PX 0.48632 76 3PY 0.56109 77 3PZ 0.60067 78 4XX 0.00299 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60224 87 2PY 0.72573 88 2PZ 0.69719 89 3S 0.58678 90 3PX 0.33974 91 3PY 0.24542 92 3PZ 0.24615 93 4XX -0.01607 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 H 1S 0.53316 100 2S 0.34212 101 12 C 1S 1.99196 102 2S 0.70788 103 2PX 0.60695 104 2PY 0.74878 105 2PZ 0.72130 106 3S 0.49775 107 3PX 0.40282 108 3PY 0.20002 109 3PZ 0.21531 110 4XX -0.01975 111 4YY 0.00166 112 4ZZ 0.00313 113 4XY 0.00646 114 4XZ 0.00532 115 4YZ 0.01200 116 13 H 1S 0.53326 117 2S 0.34344 118 14 C 1S 1.99196 119 2S 0.70787 120 2PX 0.60697 121 2PY 0.74878 122 2PZ 0.72128 123 3S 0.49776 124 3PX 0.40281 125 3PY 0.20002 126 3PZ 0.21533 127 4XX -0.01975 128 4YY 0.00166 129 4ZZ 0.00313 130 4XY 0.00646 131 4XZ 0.00532 132 4YZ 0.01200 133 15 H 1S 0.53326 134 2S 0.34345 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60227 138 2PY 0.72574 139 2PZ 0.69716 140 3S 0.58678 141 3PX 0.33969 142 3PY 0.24543 143 3PZ 0.24619 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58577 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00714 184 4XZ 0.00535 185 4YZ 0.00751 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653394 -0.062512 -0.062513 0.370047 0.005511 0.005511 2 C -0.062512 4.925807 0.511391 0.005085 0.363413 -0.045552 3 C -0.062513 0.511391 4.925819 0.005086 -0.045548 0.363410 4 H 0.370047 0.005085 0.005086 0.603079 -0.000316 -0.000316 5 H 0.005511 0.363413 -0.045548 -0.000316 0.566944 -0.000242 6 H 0.005511 -0.045552 0.363410 -0.000316 -0.000242 0.566950 7 H 0.344925 0.005054 0.005052 -0.067648 0.000721 0.000721 8 O 0.265669 -0.040897 0.232650 -0.034082 0.002095 -0.034865 9 O 0.265671 0.232658 -0.040898 -0.034082 -0.034867 0.002095 10 C 0.001062 -0.005100 0.108678 0.000223 0.001566 -0.025389 11 H -0.000074 0.000944 -0.008925 0.000003 -0.000045 0.000007 12 C 0.002093 -0.027136 -0.014280 -0.000027 0.001155 -0.000242 13 H 0.000109 0.000247 0.000046 0.000088 0.000012 -0.000105 14 C 0.002093 -0.014272 -0.027138 -0.000027 -0.000242 0.001156 15 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 16 C 0.001062 0.108667 -0.005095 0.000223 -0.025381 0.001566 17 H -0.000074 -0.008925 0.000944 0.000003 0.000007 -0.000045 18 C 0.000003 -0.016329 -0.008676 -0.000003 -0.002062 0.000178 19 H -0.000011 -0.005285 0.000463 -0.000001 0.007908 -0.000510 20 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 21 C 0.000003 -0.008677 -0.016330 -0.000003 0.000177 -0.002070 22 H -0.000011 0.000464 -0.005292 -0.000001 -0.000511 0.007917 23 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344925 0.265669 0.265671 0.001062 -0.000074 0.002093 2 C 0.005054 -0.040897 0.232658 -0.005100 0.000944 -0.027136 3 C 0.005052 0.232650 -0.040898 0.108678 -0.008925 -0.014280 4 H -0.067648 -0.034082 -0.034082 0.000223 0.000003 -0.000027 5 H 0.000721 0.002095 -0.034867 0.001566 -0.000045 0.001155 6 H 0.000721 -0.034865 0.002095 -0.025389 0.000007 -0.000242 7 H 0.685952 -0.050468 -0.050473 -0.000104 0.000000 0.000173 8 O -0.050468 8.198868 -0.046016 -0.020442 0.000694 0.001626 9 O -0.050473 -0.046016 8.198864 -0.000063 -0.000014 0.002493 10 C -0.000104 -0.020442 -0.000063 4.996738 0.361727 0.567572 11 H 0.000000 0.000694 -0.000014 0.361727 0.610158 -0.038390 12 C 0.000173 0.001626 0.002493 0.567572 -0.038390 4.863724 13 H 0.000002 0.000455 -0.000013 -0.049075 -0.007911 0.366953 14 C 0.000173 0.002496 0.001624 -0.040449 0.007059 0.513833 15 H 0.000002 -0.000013 0.000454 0.005862 -0.000146 -0.050070 16 C -0.000104 -0.000064 -0.020441 -0.023077 0.000197 -0.040455 17 H 0.000000 -0.000014 0.000695 0.000197 -0.000003 0.007059 18 C 0.000003 0.000172 0.000367 -0.035094 0.005215 -0.030114 19 H 0.000001 -0.000004 0.000142 0.001631 -0.000165 0.000899 20 H 0.000000 -0.000001 -0.000024 0.002203 -0.000109 0.001829 21 C 0.000003 0.000367 0.000171 0.371242 -0.053193 -0.024796 22 H 0.000001 0.000142 -0.000004 -0.037716 -0.001209 0.003489 23 H 0.000000 -0.000024 -0.000001 -0.034285 -0.000544 -0.005803 13 14 15 16 17 18 1 C 0.000109 0.002093 0.000109 0.001062 -0.000074 0.000003 2 C 0.000247 -0.014272 0.000047 0.108667 -0.008925 -0.016329 3 C 0.000046 -0.027138 0.000247 -0.005095 0.000944 -0.008676 4 H 0.000088 -0.000027 0.000088 0.000223 0.000003 -0.000003 5 H 0.000012 -0.000242 -0.000105 -0.025381 0.000007 -0.002062 6 H -0.000105 0.001156 0.000012 0.001566 -0.000045 0.000178 7 H 0.000002 0.000173 0.000002 -0.000104 0.000000 0.000003 8 O 0.000455 0.002496 -0.000013 -0.000064 -0.000014 0.000172 9 O -0.000013 0.001624 0.000454 -0.020441 0.000695 0.000367 10 C -0.049075 -0.040449 0.005862 -0.023077 0.000197 -0.035094 11 H -0.007911 0.007059 -0.000146 0.000197 -0.000003 0.005215 12 C 0.366953 0.513833 -0.050070 -0.040455 0.007059 -0.030114 13 H 0.612035 -0.050070 -0.007056 0.005863 -0.000146 -0.000116 14 C -0.050070 4.863758 0.366955 0.567560 -0.038391 -0.024797 15 H -0.007056 0.366955 0.612034 -0.049077 -0.007911 0.005622 16 C 0.005863 0.567560 -0.049077 4.996749 0.361729 0.371234 17 H -0.000146 -0.038391 -0.007911 0.361729 0.610152 -0.053190 18 C -0.000116 -0.024797 0.005622 0.371234 -0.053190 5.075076 19 H 0.000016 0.003490 -0.000185 -0.037701 -0.001214 0.356916 20 H -0.000002 -0.005810 -0.000064 -0.034294 -0.000541 0.368644 21 C 0.005622 -0.030121 -0.000116 -0.035088 0.005215 0.329146 22 H -0.000185 0.000900 0.000016 0.001627 -0.000165 -0.028743 23 H -0.000064 0.001826 -0.000002 0.002207 -0.000109 -0.035152 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 -0.000011 0.000000 2 C -0.005285 0.002106 -0.008677 0.000464 0.000388 3 C 0.000463 0.000388 -0.016330 -0.005292 0.002107 4 H -0.000001 0.000000 -0.000003 -0.000001 0.000000 5 H 0.007908 -0.000275 0.000177 -0.000511 0.000014 6 H -0.000510 0.000014 -0.002070 0.007917 -0.000275 7 H 0.000001 0.000000 0.000003 0.000001 0.000000 8 O -0.000004 -0.000001 0.000367 0.000142 -0.000024 9 O 0.000142 -0.000024 0.000171 -0.000004 -0.000001 10 C 0.001631 0.002203 0.371242 -0.037716 -0.034285 11 H -0.000165 -0.000109 -0.053193 -0.001209 -0.000544 12 C 0.000899 0.001829 -0.024796 0.003489 -0.005803 13 H 0.000016 -0.000002 0.005622 -0.000185 -0.000064 14 C 0.003490 -0.005810 -0.030121 0.000900 0.001826 15 H -0.000185 -0.000064 -0.000116 0.000016 -0.000002 16 C -0.037701 -0.034294 -0.035088 0.001627 0.002207 17 H -0.001214 -0.000541 0.005215 -0.000165 -0.000109 18 C 0.356916 0.368644 0.329146 -0.028743 -0.035152 19 H 0.625229 -0.043447 -0.028745 -0.011487 0.004710 20 H -0.043447 0.601471 -0.035156 0.004713 -0.010679 21 C -0.028745 -0.035156 5.075096 0.356904 0.368640 22 H -0.011487 0.004713 0.356904 0.625263 -0.043452 23 H 0.004710 -0.010679 0.368640 -0.043452 0.601473 Mulliken charges: 1 1 C 0.207929 2 C 0.078413 3 C 0.078412 4 H 0.152578 5 H 0.160070 6 H 0.160072 7 H 0.126016 8 O -0.478345 9 O -0.478340 10 C -0.147908 11 H 0.124723 12 C -0.101586 13 H 0.123298 14 C -0.101605 15 H 0.123298 16 C -0.147908 17 H 0.124726 18 C -0.278299 19 H 0.127350 20 H 0.149032 21 C -0.278293 22 H 0.127341 23 H 0.149024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486524 2 C 0.238484 3 C 0.238484 8 O -0.478345 9 O -0.478340 10 C -0.023185 12 C 0.021712 14 C 0.021693 16 C -0.023182 18 C -0.001918 21 C -0.001928 APT charges: 1 1 C 0.812945 2 C 0.311555 3 C 0.311544 4 H -0.052748 5 H 0.010291 6 H 0.010278 7 H -0.128396 8 O -0.647139 9 O -0.647149 10 C 0.096360 11 H -0.023350 12 C -0.068037 13 H 0.007987 14 C -0.068075 15 H 0.007985 16 C 0.096376 17 H -0.023342 18 C 0.094282 19 H -0.045907 20 H -0.051918 21 C 0.094287 22 H -0.045917 23 H -0.051912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631801 2 C 0.321846 3 C 0.321823 8 O -0.647139 9 O -0.647149 10 C 0.073011 12 C -0.060050 14 C -0.060090 16 C 0.073034 18 C -0.003544 21 C -0.003543 Electronic spatial extent (au): = 1485.1746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8244 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8244 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7702 YYY= 0.0009 ZZZ= -0.9033 XYY= 4.0794 XXY= 0.0000 XXZ= 0.4499 XZZ= -11.0205 YZZ= -0.0003 YYZ= -2.8065 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9043 YYYY= -453.5193 ZZZZ= -374.8232 XXXY= 0.0014 XXXZ= -18.8602 YYYX= 0.0010 YYYZ= 0.0005 ZZZX= -10.3952 ZZZY= 0.0043 XXYY= -281.2238 XXZZ= -255.2292 YYZZ= -134.5011 XXYZ= -0.0036 YYXZ= -1.1865 ZZXY= -0.0004 N-N= 6.491442110713D+02 E-N=-2.463396145174D+03 KE= 4.958692506602D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026202 2 O -19.168145 29.026417 3 O -10.286021 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887771 8 O -10.184999 15.891249 9 O -10.184983 15.885165 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290470 13 O -1.006404 2.783783 14 O -0.830584 1.393774 15 O -0.761100 1.732922 16 O -0.735993 1.473514 17 O -0.729960 1.511907 18 O -0.641461 1.871423 19 O -0.607851 1.696474 20 O -0.606735 1.505409 21 O -0.585295 1.405903 22 O -0.528809 1.344188 23 O -0.500667 1.235637 24 O -0.494694 0.988541 25 O -0.470844 1.372455 26 O -0.453096 1.129738 27 O -0.451442 1.558045 28 O -0.439880 1.455829 29 O -0.408474 1.373780 30 O -0.397519 1.222875 31 O -0.388484 1.335218 32 O -0.379532 1.738049 33 O -0.362680 1.577135 34 O -0.351208 2.030558 35 O -0.345828 1.372135 36 O -0.328502 2.080151 37 O -0.322522 1.474642 38 O -0.317249 1.376127 39 O -0.274651 1.485674 40 O -0.196483 1.364436 41 O -0.190514 1.731292 42 V -0.004621 1.485925 43 V 0.015432 1.609516 44 V 0.081001 0.915249 45 V 0.109306 1.687707 46 V 0.112674 1.183804 47 V 0.119651 0.934083 48 V 0.130577 1.027774 49 V 0.133833 1.168546 50 V 0.145662 1.769740 51 V 0.154504 1.476306 52 V 0.169647 1.340483 53 V 0.171652 1.165995 54 V 0.175191 1.480671 55 V 0.180019 1.673945 56 V 0.197235 1.279997 57 V 0.202998 1.210214 58 V 0.212508 2.247408 59 V 0.242897 1.377343 60 V 0.243185 1.426384 61 V 0.247893 1.298384 62 V 0.305768 1.659868 63 V 0.317430 1.461576 64 V 0.328671 1.784432 65 V 0.375845 2.420505 66 V 0.435524 1.974849 67 V 0.470780 1.836058 68 V 0.482679 1.849521 69 V 0.487320 1.723784 70 V 0.505734 1.943592 71 V 0.530408 2.089269 72 V 0.534096 2.108592 73 V 0.546821 2.682758 74 V 0.570174 2.010578 75 V 0.573646 2.105181 76 V 0.582497 1.892939 77 V 0.582919 2.333121 78 V 0.605969 2.037496 79 V 0.626450 1.941508 80 V 0.646686 2.544739 81 V 0.651716 2.585735 82 V 0.680281 2.396455 83 V 0.691774 2.207447 84 V 0.725478 2.419982 85 V 0.738150 2.502926 86 V 0.747100 2.102234 87 V 0.763055 2.595399 88 V 0.804861 2.689982 89 V 0.813024 2.493290 90 V 0.824737 2.636235 91 V 0.835675 2.550306 92 V 0.847814 2.543851 93 V 0.849115 2.717490 94 V 0.859114 2.467570 95 V 0.866605 2.758915 96 V 0.882298 2.477147 97 V 0.888053 2.763380 98 V 0.891083 2.716582 99 V 0.897251 2.421009 100 V 0.904019 2.640404 101 V 0.919498 2.645884 102 V 0.950552 2.581724 103 V 0.962274 2.723151 104 V 0.973369 2.502629 105 V 0.985607 2.701869 106 V 1.011354 2.626859 107 V 1.053429 2.444113 108 V 1.076111 2.863441 109 V 1.120428 2.670260 110 V 1.129671 2.448791 111 V 1.140314 2.491361 112 V 1.148104 2.912416 113 V 1.199608 2.731576 114 V 1.202986 2.410062 115 V 1.251518 2.443004 116 V 1.289959 2.614357 117 V 1.314326 3.088410 118 V 1.329320 2.513723 119 V 1.399920 2.550931 120 V 1.415033 2.593784 121 V 1.441397 2.613806 122 V 1.462972 2.614746 123 V 1.486728 2.665674 124 V 1.533137 2.751266 125 V 1.563854 2.815529 126 V 1.584160 2.784698 127 V 1.628998 2.826464 128 V 1.644021 2.794663 129 V 1.679856 2.875101 130 V 1.732429 2.883878 131 V 1.746850 2.873360 132 V 1.759800 3.108712 133 V 1.792156 3.008150 134 V 1.857994 3.081152 135 V 1.870892 3.167626 136 V 1.893815 3.375198 137 V 1.898633 3.266029 138 V 1.944167 3.272838 139 V 1.961286 3.454042 140 V 1.963133 3.439903 141 V 1.988866 3.731293 142 V 2.013155 3.677599 143 V 2.015459 3.676335 144 V 2.023235 3.500462 145 V 2.059252 3.569042 146 V 2.077814 3.498403 147 V 2.098797 3.469711 148 V 2.113562 3.535461 149 V 2.181231 3.674446 150 V 2.183727 3.631569 151 V 2.237840 3.551368 152 V 2.261890 3.625858 153 V 2.278216 3.580905 154 V 2.279616 3.533960 155 V 2.316276 3.724461 156 V 2.318615 3.591507 157 V 2.372393 3.754111 158 V 2.414591 3.847205 159 V 2.448605 3.809386 160 V 2.459888 3.794928 161 V 2.464065 3.874410 162 V 2.482323 3.840156 163 V 2.510882 4.035268 164 V 2.550414 3.953410 165 V 2.590767 4.382836 166 V 2.633656 4.414817 167 V 2.648740 4.252933 168 V 2.674128 4.230536 169 V 2.691908 4.389547 170 V 2.701510 4.314822 171 V 2.754757 4.306831 172 V 2.767595 4.287607 173 V 2.803449 4.638520 174 V 2.888679 4.501862 175 V 2.896741 4.660071 176 V 2.943394 4.756898 177 V 3.132752 4.935505 178 V 3.137584 4.878452 179 V 4.011880 10.923859 180 V 4.124306 10.774111 181 V 4.127729 10.127372 182 V 4.223119 10.317915 183 V 4.288359 10.231826 184 V 4.360761 10.435613 185 V 4.379901 10.329659 186 V 4.448622 10.394583 187 V 4.509002 10.502717 188 V 4.603253 10.567470 189 V 4.870945 11.529623 Total kinetic energy from orbitals= 4.958692506602D+02 Exact polarizability: 113.356 0.001 96.187 1.770 -0.001 95.221 Approx polarizability: 162.475 0.003 176.001 16.890 0.000 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9049 -6.3954 -4.6324 -4.5318 -0.0009 -0.0007 Low frequencies --- 0.0007 65.8856 111.1054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1849625 6.7625398 5.4558970 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 -- -520.9048 65.8751 111.1047 Red. masses -- 7.0573 3.4203 2.2871 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.11 0.00 0.13 0.00 0.24 2 6 0.28 -0.10 0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 -0.01 0.00 -0.26 0.00 0.55 0.00 0.35 5 1 -0.21 0.16 -0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 -0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 8 8 0.01 0.00 -0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 9 8 0.01 0.00 -0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 10 6 -0.28 -0.09 -0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 11 1 -0.13 -0.06 -0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 12 6 -0.01 -0.06 0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 13 1 0.20 0.00 0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 14 6 -0.01 0.06 0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 15 1 0.20 0.00 0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 16 6 -0.28 0.09 -0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 17 1 -0.13 0.06 -0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 18 6 0.00 0.00 -0.01 0.02 -0.07 0.11 0.02 0.00 0.04 19 1 0.11 0.01 -0.03 0.20 -0.21 0.13 0.06 0.00 0.03 20 1 -0.06 -0.02 0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 21 6 0.00 0.00 -0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 22 1 0.11 -0.01 -0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 23 1 -0.06 0.02 0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8503 162.6222 167.6160 Red. masses -- 4.4023 2.6033 4.6587 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.06 0.00 -0.01 2 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 -0.03 0.00 -0.05 3 6 0.07 0.05 0.07 0.04 -0.04 0.03 -0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.20 0.00 -0.08 5 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 -0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 -0.13 0.02 -0.07 7 1 0.00 0.17 0.00 0.00 0.11 0.00 0.23 0.00 -0.26 8 8 0.06 0.05 0.10 0.09 -0.05 0.12 0.14 -0.02 0.20 9 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 0.14 0.02 0.20 10 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 -0.03 0.00 -0.08 11 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 -0.03 0.00 -0.10 12 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 -0.22 0.00 -0.13 13 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 -0.37 0.00 -0.21 14 6 0.08 -0.04 0.04 0.04 0.09 0.03 -0.22 0.00 -0.13 15 1 0.13 -0.04 0.07 0.09 0.10 0.07 -0.37 0.00 -0.21 16 6 0.24 -0.10 0.12 0.03 0.02 0.06 -0.03 0.00 -0.08 17 1 0.32 -0.11 0.16 0.05 0.02 0.13 -0.03 0.00 -0.10 18 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 0.08 0.00 0.03 19 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 0.18 0.00 0.01 20 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 0.05 0.00 0.14 21 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 0.08 0.00 0.03 22 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 0.18 0.00 0.01 23 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5596 264.5648 391.1418 Red. masses -- 4.1724 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 -0.03 -0.03 0.00 0.01 2 6 -0.08 -0.18 0.03 0.08 0.01 -0.07 0.11 0.00 0.17 3 6 0.08 -0.18 -0.03 0.08 -0.01 -0.07 0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 -0.05 0.02 0.00 0.03 5 1 -0.15 -0.25 0.05 0.13 -0.03 -0.02 0.16 0.03 0.17 6 1 0.15 -0.25 -0.05 0.13 0.03 -0.02 0.16 -0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 -0.08 -0.08 0.00 0.07 8 8 0.20 -0.05 0.04 0.16 0.00 0.00 -0.05 0.01 -0.04 9 8 -0.20 -0.05 -0.04 0.16 0.00 0.00 -0.05 -0.01 -0.04 10 6 0.07 0.06 0.07 -0.05 0.01 0.09 0.14 0.01 0.04 11 1 0.01 0.05 0.13 -0.06 0.01 0.11 0.25 0.03 0.08 12 6 0.05 -0.01 0.03 -0.05 0.01 0.08 -0.16 -0.01 -0.05 13 1 0.08 -0.02 0.06 -0.01 0.01 0.10 -0.33 0.02 -0.16 14 6 -0.05 -0.01 -0.03 -0.05 -0.01 0.08 -0.16 0.01 -0.05 15 1 -0.08 -0.02 -0.06 -0.01 -0.01 0.10 -0.33 -0.02 -0.16 16 6 -0.07 0.06 -0.07 -0.05 -0.01 0.09 0.14 -0.01 0.04 17 1 -0.01 0.05 -0.13 -0.06 -0.01 0.11 0.25 -0.03 0.08 18 6 0.05 0.12 0.06 -0.24 0.00 -0.07 0.01 0.01 -0.10 19 1 0.28 0.05 0.04 -0.43 0.00 -0.03 -0.19 0.01 -0.06 20 1 0.02 0.21 0.29 -0.18 0.01 -0.28 0.05 -0.02 -0.30 21 6 -0.05 0.12 -0.06 -0.24 0.00 -0.07 0.01 -0.01 -0.10 22 1 -0.28 0.05 -0.04 -0.43 0.00 -0.03 -0.19 -0.01 -0.06 23 1 -0.02 0.21 -0.29 -0.18 -0.01 -0.29 0.05 0.02 -0.30 10 11 12 A A A Frequencies -- 527.5257 549.2857 582.5760 Red. masses -- 3.2826 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0083 1.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 3 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 4 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 6 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 7 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 8 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 9 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 10 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 11 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 12 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 13 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 14 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 15 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 16 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 17 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 18 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 19 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 20 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 21 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 22 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 23 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 13 14 15 A A A Frequencies -- 597.3778 700.9907 744.6235 Red. masses -- 5.4915 1.1696 6.5800 Frc consts -- 1.1546 0.3386 2.1496 IR Inten -- 2.4055 19.8462 1.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 2 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 3 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 4 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 5 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 6 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 7 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 8 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 9 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 10 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 11 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 12 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 13 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 14 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 15 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 16 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 17 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 18 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 19 1 0.09 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 20 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 21 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 22 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 23 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 16 17 18 A A A Frequencies -- 781.1952 817.5819 818.3689 Red. masses -- 1.1467 1.6026 1.5538 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4378 0.9763 26.5944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 5 1 0.38 -0.18 0.33 0.00 0.02 0.04 -0.40 0.20 -0.48 6 1 0.38 0.18 0.33 0.00 0.02 -0.04 0.40 0.20 0.48 7 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 8 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 9 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 10 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 11 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 12 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 13 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 14 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 15 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 16 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 17 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 18 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 19 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 20 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 21 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 22 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 23 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 19 20 21 A A A Frequencies -- 837.5974 849.3892 866.8284 Red. masses -- 1.9909 1.6201 3.8481 Frc consts -- 0.8229 0.6887 1.7036 IR Inten -- 0.6363 1.7945 11.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 3 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 -0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 6 1 -0.10 -0.06 -0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 7 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 10 6 -0.01 0.07 0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 11 1 -0.17 0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 12 6 -0.02 0.01 0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 13 1 -0.09 -0.02 0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 14 6 -0.02 -0.01 0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 15 1 -0.09 0.02 0.05 -0.26 -0.01 -0.19 0.14 -0.01 0.05 16 6 -0.01 -0.07 0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 17 1 -0.17 -0.06 0.12 0.23 0.04 0.00 0.21 -0.06 0.11 18 6 0.02 -0.12 -0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 19 1 0.34 -0.41 -0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 20 1 0.04 0.18 0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 21 6 0.02 0.12 -0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 22 1 0.34 0.41 -0.08 0.18 0.16 0.06 -0.02 0.00 0.01 23 1 0.04 -0.18 0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8634 961.4556 961.7334 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6570 0.1787 0.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 -0.06 -0.09 0.16 -0.12 0.03 0.00 -0.01 6 1 0.05 0.03 0.06 -0.09 -0.16 -0.12 -0.03 -0.01 0.01 7 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 10 6 -0.08 0.13 0.03 0.08 0.00 0.01 -0.01 0.10 0.00 11 1 -0.26 0.11 0.08 -0.40 -0.08 -0.35 0.04 0.11 0.11 12 6 -0.02 -0.04 0.05 -0.06 0.02 -0.01 0.12 -0.04 -0.03 13 1 0.10 -0.23 0.24 0.31 0.09 0.14 -0.53 -0.12 -0.32 14 6 0.02 -0.04 -0.05 -0.05 -0.02 -0.01 -0.12 -0.04 0.03 15 1 -0.10 -0.23 -0.24 0.31 -0.09 0.14 0.53 -0.12 0.32 16 6 0.08 0.13 -0.03 0.08 0.00 0.01 0.02 0.10 0.00 17 1 0.26 0.11 -0.08 -0.40 0.08 -0.35 -0.05 0.11 -0.11 18 6 -0.10 -0.04 0.11 -0.02 0.04 0.01 0.07 -0.04 -0.01 19 1 -0.21 -0.25 0.21 0.01 -0.03 0.03 -0.09 -0.06 0.03 20 1 -0.16 -0.21 0.12 0.02 0.15 0.01 0.08 -0.07 -0.11 21 6 0.10 -0.04 -0.11 -0.02 -0.03 0.01 -0.07 -0.04 0.01 22 1 0.21 -0.25 -0.21 0.01 0.03 0.03 0.09 -0.06 -0.03 23 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 -0.08 -0.07 0.11 25 26 27 A A A Frequencies -- 972.1161 1008.1334 1016.8798 Red. masses -- 3.5434 1.7772 5.8226 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0236 6.3561 2.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 2 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 3 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 5 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 6 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 7 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 8 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 9 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 10 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 11 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 12 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 13 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 14 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 15 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 16 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 17 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 18 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 19 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 20 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 21 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 22 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 23 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1024.9460 1051.8545 1072.3413 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6123 5.3949 82.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 0.01 2 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 3 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 4 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 5 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 6 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.27 -0.52 -0.16 7 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 8 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 9 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 10 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 11 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 12 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 13 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 14 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 15 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 16 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 17 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 18 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 19 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 20 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 21 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 22 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 23 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 31 32 33 A A A Frequencies -- 1080.2031 1111.3723 1163.9645 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4119 4.7901 9.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 2 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 3 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 4 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 5 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 6 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 7 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 8 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 9 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 10 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 11 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 12 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 13 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 14 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 15 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 16 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 17 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 18 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 19 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 20 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 21 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 22 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 23 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6582 1191.3277 1198.8514 Red. masses -- 1.1791 1.1627 1.9777 Frc consts -- 0.9799 0.9723 1.6747 IR Inten -- 65.3009 0.0073 235.6658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 3 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 4 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 5 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 6 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 7 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 8 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 9 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 10 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 11 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 12 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 13 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 14 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 15 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 16 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 17 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 18 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 20 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 21 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 23 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 37 38 39 A A A Frequencies -- 1212.5657 1233.9264 1290.5949 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8119 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 4 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 6 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 7 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 13 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 15 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 16 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 18 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 19 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 20 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 21 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 22 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 23 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 40 41 42 A A A Frequencies -- 1305.0079 1324.0197 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8579 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 -0.01 0.00 0.00 6 1 -0.36 0.46 0.22 -0.14 0.07 0.02 0.01 0.00 0.00 7 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.02 0.08 0.01 0.01 -0.03 11 1 0.00 0.00 0.01 -0.06 0.02 0.03 -0.16 0.01 0.28 12 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.01 0.03 -0.02 13 1 0.00 -0.01 0.01 0.04 0.14 -0.12 -0.03 -0.23 0.13 14 6 0.00 0.00 0.00 0.02 -0.05 -0.06 -0.01 0.03 0.02 15 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 0.03 -0.23 -0.13 16 6 0.00 0.00 0.00 -0.06 -0.02 0.08 -0.01 0.01 0.03 17 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 0.16 0.01 -0.28 18 6 0.00 0.00 -0.01 0.06 0.13 -0.05 -0.05 -0.08 0.05 19 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 0.18 0.35 -0.17 20 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 0.13 0.29 -0.13 21 6 0.00 0.00 0.01 0.06 -0.13 -0.05 0.05 -0.08 -0.05 22 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 -0.18 0.35 0.17 23 1 -0.02 0.07 0.03 -0.13 0.27 0.13 -0.13 0.29 0.13 43 44 45 A A A Frequencies -- 1405.1413 1459.6386 1461.2571 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7881 5.4393 58.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 4 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 5 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 6 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 7 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 8 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 9 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 10 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 11 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 12 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 13 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 14 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 15 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 16 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 17 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 18 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 20 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 21 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 22 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 23 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 46 47 48 A A A Frequencies -- 1483.5644 1518.1600 1539.0059 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6970 0.8049 9.8840 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 0.01 0.00 -0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 5 1 -0.04 -0.02 0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 6 1 -0.04 0.02 0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 7 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.06 0.00 -0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 11 1 -0.22 -0.01 0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 12 6 -0.02 0.12 0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 13 1 -0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 14 6 -0.02 -0.12 0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 15 1 -0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 16 6 0.06 0.00 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 17 1 -0.22 0.01 0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 18 6 -0.01 0.03 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 19 1 -0.11 -0.10 0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 20 1 -0.06 -0.07 0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 21 6 -0.01 -0.03 0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 22 1 -0.11 0.10 0.09 0.45 0.21 0.01 0.44 0.23 0.02 23 1 -0.06 0.07 0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9746 1573.4698 1613.1500 Red. masses -- 2.6961 1.2341 3.8026 Frc consts -- 3.9103 1.8003 5.8301 IR Inten -- 18.6351 1.2046 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 4 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 6 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 7 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 12 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 13 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 14 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 15 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 16 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 17 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 18 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 19 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 20 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 21 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 22 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 23 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7223 3016.5008 3032.3278 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6996 36.2147 76.4656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 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 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 19 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.41 20 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.50 0.17 -0.15 21 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.02 22 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.10 -0.16 0.43 23 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.48 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4185 3058.2839 3111.4674 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2504 IR Inten -- 3.7575 54.7741 40.9713 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 0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 19 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 20 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 21 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 23 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3548 3163.3328 3182.8039 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0005 2.4069 29.6895 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 11 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 12 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 13 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 14 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 15 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 0.26 0.31 -0.49 16 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 17 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6355 3240.2398 3259.6220 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2842 0.3585 8.2273 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 6 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 923.891231806.466011945.97091 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00002 Z 0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99905 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38759 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.85 189.70 233.98 241.16 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.35 1123.96 1176.32 1177.45 1205.11 1222.08 1247.17 1332.11 1383.32 1383.72 1398.66 1450.48 1463.06 1474.67 1513.38 1542.86 1554.17 1599.01 1674.68 1708.77 1714.05 1724.88 1744.61 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.96 4268.45 4340.07 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.98 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133123D-72 -72.875746 -167.802606 Total V=0 0.126435D+17 16.101868 37.075920 Vib (Bot) 0.279921D-86 -86.552965 -199.295567 Vib (Bot) 1 0.313252D+01 0.495894 1.141838 Vib (Bot) 2 0.184298D+01 0.265520 0.611382 Vib (Bot) 3 0.154547D+01 0.189060 0.435326 Vib (Bot) 4 0.124215D+01 0.094175 0.216845 Vib (Bot) 5 0.120324D+01 0.080351 0.185015 Vib (Bot) 6 0.845963D+00 -0.072649 -0.167280 Vib (Bot) 7 0.732496D+00 -0.135195 -0.311298 Vib (Bot) 8 0.458617D+00 -0.338550 -0.779540 Vib (Bot) 9 0.303866D+00 -0.517317 -1.191168 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252117 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343653 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265857D+03 2.424648 5.582959 Vib (V=0) 1 0.367217D+01 0.564923 1.300783 Vib (V=0) 2 0.240960D+01 0.381945 0.879460 Vib (V=0) 3 0.212434D+01 0.327223 0.753459 Vib (V=0) 4 0.183901D+01 0.264583 0.609226 Vib (V=0) 5 0.180299D+01 0.255993 0.589446 Vib (V=0) 6 0.148268D+01 0.171046 0.393849 Vib (V=0) 7 0.138688D+01 0.142038 0.327054 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 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 0.645119D+06 5.809640 13.377190 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004423 0.000005657 -0.000002115 2 6 -0.000007053 0.000001759 0.000002841 3 6 -0.000005297 -0.000001711 -0.000001495 4 1 0.000001000 -0.000000792 0.000001716 5 1 -0.000001680 0.000000351 -0.000000052 6 1 -0.000000042 -0.000000369 0.000000522 7 1 -0.000000721 0.000000786 0.000002724 8 8 -0.000000748 -0.000002230 0.000001918 9 8 0.000008561 -0.000003834 0.000001569 10 6 0.000002118 0.000000645 0.000001642 11 1 -0.000000030 -0.000000005 -0.000000012 12 6 -0.000000153 -0.000000014 -0.000000656 13 1 0.000001143 -0.000000042 -0.000000119 14 6 -0.000000411 0.000000304 -0.000001390 15 1 0.000001422 0.000000187 0.000000005 16 6 -0.000000065 -0.000000256 0.000000439 17 1 0.000000803 -0.000000208 0.000000378 18 6 -0.000000636 0.000000233 -0.000001120 19 1 -0.000001608 0.000000391 -0.000001073 20 1 -0.000000208 -0.000000377 -0.000002266 21 6 -0.000000143 -0.000000297 -0.000001413 22 1 -0.000000355 0.000000147 -0.000001038 23 1 -0.000000319 -0.000000325 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008561 RMS 0.000002073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006990 RMS 0.000001052 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 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56944 -0.56944 0.17309 -0.17305 -0.15255 D17 D45 D61 D52 D70 1 0.15252 -0.12040 0.12040 0.11464 -0.11462 Angle between quadratic step and forces= 80.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016335 RMS(Int)= 0.00000002 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 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68442 0.00000 0.00000 -0.00002 -0.00002 2.68440 R4 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R5 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R8 4.34843 0.00000 0.00000 -0.00011 -0.00011 4.34833 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R11 4.34831 0.00000 0.00000 0.00001 0.00001 4.34832 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A2 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A3 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A4 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A5 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A6 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A7 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A12 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A13 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A14 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A16 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A17 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A18 1.78492 0.00000 0.00000 -0.00009 -0.00009 1.78483 A19 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A20 1.84723 0.00000 0.00000 -0.00001 -0.00001 1.84721 A21 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A22 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A23 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A24 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A25 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A26 2.10610 0.00000 0.00000 -0.00004 -0.00004 2.10607 A27 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A28 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A32 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A33 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A34 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A35 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64393 A36 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A37 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A38 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A39 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A40 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A47 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A48 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A50 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 D1 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D2 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D3 0.30140 0.00000 0.00000 0.00004 0.00004 0.30144 D4 -2.37595 0.00000 0.00000 -0.00009 -0.00009 -2.37604 D5 1.78332 0.00000 0.00000 -0.00008 -0.00008 1.78325 D6 -0.30136 0.00000 0.00000 -0.00008 -0.00008 -0.30144 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.59249 0.00000 0.00000 -0.00009 -0.00009 2.59239 D9 -1.77265 0.00000 0.00000 -0.00020 -0.00020 -1.77285 D10 -2.59230 0.00000 0.00000 -0.00010 -0.00010 -2.59240 D11 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D12 1.91812 0.00000 0.00000 -0.00018 -0.00018 1.91794 D13 1.77295 0.00000 0.00000 -0.00010 -0.00010 1.77285 D14 -1.91786 0.00000 0.00000 -0.00009 -0.00009 -1.91794 D15 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D16 0.18707 0.00000 0.00000 0.00010 0.00010 0.18717 D17 -2.47186 0.00000 0.00000 0.00012 0.00012 -2.47174 D18 2.16054 0.00000 0.00000 0.00011 0.00011 2.16065 D19 0.99634 0.00000 0.00000 0.00017 0.00017 0.99651 D20 3.11050 0.00000 0.00000 0.00016 0.00016 3.11066 D21 -1.12720 0.00000 0.00000 0.00014 0.00014 -1.12706 D22 -3.04002 0.00000 0.00000 0.00015 0.00015 -3.03986 D23 -0.92586 0.00000 0.00000 0.00014 0.00014 -0.92572 D24 1.11963 0.00000 0.00000 0.00012 0.00012 1.11975 D25 -1.00162 0.00000 0.00000 0.00017 0.00017 -1.00145 D26 1.11254 0.00000 0.00000 0.00016 0.00016 1.11270 D27 -3.12516 0.00000 0.00000 0.00014 0.00014 -3.12502 D28 -0.18719 0.00000 0.00000 0.00003 0.00003 -0.18717 D29 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 D30 -2.16073 0.00000 0.00000 0.00008 0.00008 -2.16065 D31 -3.11081 0.00000 0.00000 0.00016 0.00016 -3.11066 D32 -0.99667 0.00000 0.00000 0.00016 0.00016 -0.99651 D33 1.12693 0.00000 0.00000 0.00013 0.00013 1.12706 D34 0.92558 0.00000 0.00000 0.00014 0.00014 0.92572 D35 3.03973 0.00000 0.00000 0.00014 0.00014 3.03987 D36 -1.11986 0.00000 0.00000 0.00011 0.00011 -1.11975 D37 -1.11282 0.00000 0.00000 0.00012 0.00012 -1.11270 D38 1.00133 0.00000 0.00000 0.00012 0.00012 1.00145 D39 3.12492 0.00000 0.00000 0.00009 0.00009 3.12502 D40 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D41 1.15230 0.00000 0.00000 0.00004 0.00004 1.15235 D42 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D43 2.98721 0.00000 0.00000 0.00003 0.00003 2.98724 D44 2.81023 0.00000 0.00000 -0.00005 -0.00005 2.81018 D45 -0.58095 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D46 -1.21368 0.00000 0.00000 0.00026 0.00026 -1.21342 D47 0.96126 0.00000 0.00000 0.00027 0.00027 0.96153 D48 2.96092 0.00000 0.00000 0.00028 0.00028 2.96120 D49 -3.00558 0.00000 0.00000 0.00024 0.00024 -3.00534 D50 -0.83064 0.00000 0.00000 0.00025 0.00025 -0.83039 D51 1.16903 0.00000 0.00000 0.00025 0.00025 1.16928 D52 0.55020 0.00000 0.00000 0.00028 0.00028 0.55048 D53 2.72514 0.00000 0.00000 0.00029 0.00029 2.72543 D54 -1.55839 0.00000 0.00000 0.00030 0.00030 -1.55809 D55 -2.89289 0.00000 0.00000 -0.00009 -0.00009 -2.89298 D56 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D57 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D58 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89298 D59 -1.15237 0.00000 0.00000 0.00003 0.00003 -1.15234 D60 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D61 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D62 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D63 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D64 -2.81015 0.00000 0.00000 -0.00004 -0.00004 -2.81018 D65 -0.96179 0.00000 0.00000 0.00026 0.00026 -0.96153 D66 -2.96146 0.00000 0.00000 0.00027 0.00027 -2.96120 D67 1.21318 0.00000 0.00000 0.00024 0.00024 1.21342 D68 -2.72572 0.00000 0.00000 0.00030 0.00030 -2.72542 D69 1.55779 0.00000 0.00000 0.00030 0.00030 1.55809 D70 -0.55076 0.00000 0.00000 0.00028 0.00028 -0.55047 D71 0.83011 0.00000 0.00000 0.00028 0.00028 0.83039 D72 -1.16957 0.00000 0.00000 0.00029 0.00029 -1.16928 D73 3.00508 0.00000 0.00000 0.00026 0.00026 3.00534 D74 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D75 -2.16692 0.00000 0.00000 -0.00040 -0.00040 -2.16732 D76 2.09773 0.00000 0.00000 -0.00041 -0.00041 2.09732 D77 2.16772 0.00000 0.00000 -0.00041 -0.00041 2.16731 D78 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D79 -2.01811 0.00000 0.00000 -0.00044 -0.00044 -2.01855 D80 -2.09690 0.00000 0.00000 -0.00042 -0.00042 -2.09732 D81 2.01898 0.00000 0.00000 -0.00044 -0.00044 2.01855 D82 0.00044 0.00000 0.00000 -0.00045 -0.00045 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.992019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,16) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.301 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4114 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0871 -DE/DX = 0.0 ! ! R18 R(14,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5836 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5606 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5622 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8904 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8899 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2921 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2486 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9513 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.0496 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4609 -DE/DX = 0.0 ! ! A11 A(5,2,16) 88.5819 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.2634 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2476 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.051 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4613 -DE/DX = 0.0 ! ! A17 A(6,3,10) 88.5782 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.2683 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8381 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8383 -DE/DX = 0.0 ! ! A21 A(3,10,11) 99.4809 -DE/DX = 0.0 ! ! A22 A(3,10,12) 97.3169 -DE/DX = 0.0 ! ! A23 A(3,10,21) 94.1872 -DE/DX = 0.0 ! ! A24 A(11,10,12) 119.0004 -DE/DX = 0.0 ! ! A25 A(11,10,21) 115.9477 -DE/DX = 0.0 ! ! A26 A(12,10,21) 120.6709 -DE/DX = 0.0 ! ! A27 A(10,12,13) 120.1303 -DE/DX = 0.0 ! ! A28 A(10,12,14) 118.5415 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.7619 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.7621 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.5409 -DE/DX = 0.0 ! ! A32 A(15,14,16) 120.1315 -DE/DX = 0.0 ! ! A33 A(2,16,14) 97.3176 -DE/DX = 0.0 ! ! A34 A(2,16,17) 99.4785 -DE/DX = 0.0 ! ! A35 A(2,16,18) 94.1922 -DE/DX = 0.0 ! ! A36 A(14,16,17) 119.0014 -DE/DX = 0.0 ! ! A37 A(14,16,18) 120.6667 -DE/DX = 0.0 ! ! A38 A(17,16,18) 115.9494 -DE/DX = 0.0 ! ! A39 A(16,18,19) 110.1659 -DE/DX = 0.0 ! ! A40 A(16,18,20) 108.0566 -DE/DX = 0.0 ! ! A41 A(16,18,21) 112.8257 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3243 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9628 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1838 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8252 -DE/DX = 0.0 ! ! A46 A(10,21,22) 110.164 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.0594 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.963 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1843 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3231 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1357 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1739 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2692 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1319 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.177 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2664 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0064 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5387 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.5656 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5276 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 109.9004 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) 101.5827 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) -109.885 -DE/DX = 0.0 ! ! D15 D(16,2,3,10) 0.0107 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7183 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6273 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) 123.7898 -DE/DX = 0.0 ! ! D19 D(3,2,16,14) 57.0861 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 178.2185 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) -64.5837 -DE/DX = 0.0 ! ! D22 D(5,2,16,14) -174.1803 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) -53.0478 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) 64.1499 -DE/DX = 0.0 ! ! D25 D(9,2,16,14) -57.3884 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) 63.7441 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) -179.0582 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7254 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6181 -DE/DX = 0.0 ! ! D30 D(10,3,8,1) -123.8007 -DE/DX = 0.0 ! ! D31 D(2,3,10,11) -178.2365 -DE/DX = 0.0 ! ! D32 D(2,3,10,12) -57.1047 -DE/DX = 0.0 ! ! D33 D(2,3,10,21) 64.5683 -DE/DX = 0.0 ! ! D34 D(6,3,10,11) 53.032 -DE/DX = 0.0 ! ! D35 D(6,3,10,12) 174.1638 -DE/DX = 0.0 ! ! D36 D(6,3,10,21) -64.1632 -DE/DX = 0.0 ! ! D37 D(8,3,10,11) -63.7599 -DE/DX = 0.0 ! ! D38 D(8,3,10,12) 57.3719 -DE/DX = 0.0 ! ! D39 D(8,3,10,21) 179.0449 -DE/DX = 0.0 ! ! D40 D(3,10,12,13) -99.6778 -DE/DX = 0.0 ! ! D41 D(3,10,12,14) 66.0221 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) 5.4549 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 171.1548 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 161.0144 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -33.2857 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) -69.5389 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) 55.076 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) 169.6483 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) -172.2068 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -47.5919 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 66.9804 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 31.5239 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 156.1388 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -89.2889 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) -165.7507 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0065 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0032 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) 165.7603 -DE/DX = 0.0 ! ! D59 D(12,14,16,2) -66.0259 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -171.1565 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 33.2874 -DE/DX = 0.0 ! ! D62 D(15,14,16,2) 99.6771 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) -5.4535 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -161.0096 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -55.1063 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) -169.6793 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 69.5101 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -156.1724 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 89.2546 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -31.556 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 47.5618 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -67.0112 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 172.1782 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0218 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -124.1553 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.1908 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 124.2015 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0244 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6294 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.1438 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.6792 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|AP6715|22- Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.5787776925,-0.0010427143,0.1 736171876|C,-0.716345994,-0.6911094498,-0.8719042933|C,-0.7168054015,0 .6922873587,-0.8705665225|H,-2.8770886932,-0.0021725289,1.2257128959|H ,-0.3880701438,-1.3447757813,-1.6683872948|H,-0.389049115,1.3476970902 ,-1.6658319017|H,-3.4676470419,-0.0006624974,-0.4820438176|O,-1.780873 5925,1.1435243223,-0.0932637851|O,-1.7801816602,-1.1445691016,-0.09555 78844|C,1.1074505125,1.3664176361,0.3592113367|H,0.9697747079,2.445372 9319,0.3075992914|C,0.7850147499,0.7046830249,1.5297665145|H,0.3181025 697,1.2435137677,2.3503711884|C,0.7853305216,-0.7067546097,1.528584839 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above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 9 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:15:27 2018.