Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8632. 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 14-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\ex o-ts-631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=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 -2.36096 -0.00116 0.35926 C -0.62803 0.70151 -0.99527 C -0.6281 -0.69933 -0.9974 H -3.40305 -0.00103 0.01277 H -0.36919 1.41827 -1.75134 H -0.36712 -1.41449 -1.75406 H -2.21756 -0.00268 1.44743 O -1.69684 -1.16528 -0.20048 O -1.69754 1.16476 -0.19727 C 2.02275 0.70461 -0.70192 C 2.024 -0.70174 -0.70288 C 1.09541 -1.35479 0.10017 C 0.70334 -0.77184 1.43383 C 0.70258 0.76912 1.43512 C 1.09237 1.35471 0.10179 H 2.61711 1.25082 -1.42739 H 2.61923 -1.24578 -1.42934 H 0.9365 -2.42861 0.00617 H -0.28807 -1.16244 1.73965 H -0.28876 1.15825 1.74296 H 0.93245 2.42862 0.01001 H 1.42167 -1.14395 2.19404 H 1.42165 1.14066 2.19491 Add virtual bond connecting atoms C12 and C3 Dist= 4.06D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4125 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1424 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4122 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1459 calculate D2E/DX2 analytically ! ! R12 R(7,19) 2.2701 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.2705 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4064 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8994 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2034 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2077 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7371 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7448 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6721 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8077 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.1942 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8008 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.1915 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.906 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.6347 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8619 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2156 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.7357 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2216 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8084 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6161 calculate D2E/DX2 analytically ! ! A19 A(1,7,19) 103.8499 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 103.8466 calculate D2E/DX2 analytically ! ! A21 A(19,7,20) 61.4735 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4009 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4023 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9329 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1538 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1578 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9459 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.145 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1555 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 95.5967 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 97.2096 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 98.0341 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6914 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8047 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8051 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.902 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 107.9354 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.5894 calculate D2E/DX2 analytically ! ! A40 A(14,13,22) 109.5691 calculate D2E/DX2 analytically ! ! A41 A(19,13,22) 105.7628 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8036 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5905 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 109.5687 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9057 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 107.93 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.7654 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 95.6678 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 97.2869 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 98.0192 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1667 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6779 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.796 calculate D2E/DX2 analytically ! ! A54 A(7,19,13) 122.9968 calculate D2E/DX2 analytically ! ! A55 A(7,20,14) 122.9587 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,19) 148.2441 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.2315 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,19) 26.1435 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 89.6679 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,19) -89.6436 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -26.1192 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.5172 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.8216 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2957 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.5337 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.7971 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.3151 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.1877 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.6061 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 103.6422 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.7611 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0327 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -110.7844 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) -103.4435 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) 110.7626 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) 0.0109 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.1154 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.2454 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) -112.0752 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 58.2567 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -63.1957 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -179.6186 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -75.2848 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 163.2628 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) 46.8398 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) 173.4608 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) 52.0085 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) -64.4145 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0633 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3749 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 112.0532 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -58.2726 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 63.184 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 179.602 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 75.2713 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -163.272 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) -46.854 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -173.4663 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) -52.0097 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) 64.4083 calculate D2E/DX2 analytically ! ! D46 D(1,7,19,13) 69.3252 calculate D2E/DX2 analytically ! ! D47 D(20,7,19,13) -29.1011 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,14) -69.2836 calculate D2E/DX2 analytically ! ! D49 D(19,7,20,14) 29.1483 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0269 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.1451 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1868 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0148 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) -66.485 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3511 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.3044 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) 103.5711 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.5927 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7517 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 66.4324 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2763 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2279 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) -103.6353 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6559 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8399 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) -67.2231 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) 56.6906 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,22) 171.5788 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.576 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.4897 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -87.6221 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5599 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6462 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 69.242 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0751 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.6136 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,23) -120.1819 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.4588 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0797 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,23) 116.2842 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,15) 120.3403 calculate D2E/DX2 analytically ! ! D82 D(22,13,14,20) -116.1213 calculate D2E/DX2 analytically ! ! D83 D(22,13,14,23) 0.0833 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,7) -98.7062 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,7) 26.4878 calculate D2E/DX2 analytically ! ! D86 D(22,13,19,7) 145.0307 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) 67.2178 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.705 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5745 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -56.699 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.6218 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.6577 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,2) -171.5893 calculate D2E/DX2 analytically ! ! D94 D(23,14,15,10) 87.488 calculate D2E/DX2 analytically ! ! D95 D(23,14,15,21) -69.2326 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,7) -26.6006 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,7) 98.5949 calculate D2E/DX2 analytically ! ! D98 D(23,14,20,7) -145.1451 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 -2.360958 -0.001158 0.359263 2 6 0 -0.628026 0.701510 -0.995271 3 6 0 -0.628103 -0.699331 -0.997399 4 1 0 -3.403049 -0.001025 0.012765 5 1 0 -0.369189 1.418268 -1.751341 6 1 0 -0.367119 -1.414487 -1.754058 7 1 0 -2.217558 -0.002681 1.447427 8 8 0 -1.696843 -1.165282 -0.200477 9 8 0 -1.697539 1.164757 -0.197272 10 6 0 2.022745 0.704611 -0.701918 11 6 0 2.024003 -0.701744 -0.702877 12 6 0 1.095412 -1.354785 0.100165 13 6 0 0.703342 -0.771838 1.433829 14 6 0 0.702583 0.769122 1.435121 15 6 0 1.092369 1.354707 0.101786 16 1 0 2.617112 1.250821 -1.427392 17 1 0 2.619234 -1.245777 -1.429340 18 1 0 0.936495 -2.428614 0.006167 19 1 0 -0.288074 -1.162444 1.739647 20 1 0 -0.288763 1.158248 1.742963 21 1 0 0.932449 2.428617 0.010008 22 1 0 1.421669 -1.143951 2.194041 23 1 0 1.421645 1.140660 2.194909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309017 0.000000 3 C 2.308845 1.400843 0.000000 4 H 1.098187 3.034871 3.034533 0.000000 5 H 3.230567 1.073490 2.262673 3.785600 0.000000 6 H 3.230947 2.263023 1.073356 3.786345 2.832757 7 H 1.097573 2.998211 2.998143 1.861088 3.958242 8 O 1.452426 2.293247 1.412232 2.076561 3.292807 9 O 1.452313 1.412536 2.293190 2.076518 2.060076 10 C 4.565202 2.666956 3.014193 5.517965 2.707756 11 C 4.565835 3.014610 2.668411 5.518699 3.364684 12 C 3.721012 2.898028 2.145873 4.698559 3.641834 13 C 3.337450 3.137487 2.772882 4.413165 4.011508 14 C 3.337077 2.771624 3.137552 4.412758 3.423978 15 C 3.718888 2.142419 2.896084 4.696245 2.360990 16 H 5.435142 3.319547 3.810434 6.315339 3.008484 17 H 5.436036 3.811173 3.321201 6.316405 4.016403 18 H 4.109795 3.639819 2.538805 4.972411 4.426302 19 H 2.747889 3.327111 2.796697 3.746209 4.342079 20 H 2.748243 2.796719 3.327963 3.746502 3.504888 21 H 4.107592 2.535462 3.637891 4.969880 2.411932 22 H 4.356679 4.216478 3.818971 5.416839 5.033704 23 H 4.356768 3.817231 4.216380 5.416906 4.342470 6 7 8 9 10 6 H 0.000000 7 H 3.958134 0.000000 8 O 2.060069 2.082876 0.000000 9 O 3.293342 2.082874 2.330041 0.000000 10 C 3.362889 4.806258 4.193242 3.782448 0.000000 11 C 2.707480 4.806593 3.783116 4.193964 1.406356 12 C 2.362351 3.823489 2.814780 3.773213 2.396747 13 C 3.423669 3.020504 2.930297 3.489286 2.912412 14 C 4.010396 3.020439 3.489175 2.929474 2.512752 15 C 3.639052 3.822155 3.771129 2.812313 1.390742 16 H 4.014500 5.762802 5.094417 4.487406 1.085325 17 H 3.008689 5.763301 4.488330 5.095409 2.165400 18 H 2.413764 4.232072 2.927999 4.460027 3.390932 19 H 3.503676 2.270099 2.397649 3.339777 3.845389 20 H 4.342149 2.270539 3.340425 2.397750 3.395040 21 H 4.423828 4.230831 4.457981 2.925260 2.160505 22 H 4.342861 3.886374 3.931830 4.558286 3.487844 23 H 5.032176 3.887127 4.558532 3.930957 2.990496 11 12 13 14 15 11 C 0.000000 12 C 1.390547 0.000000 13 C 2.512881 1.507384 0.000000 14 C 2.912153 2.539174 1.540961 0.000000 15 C 2.396751 2.709494 2.539266 1.507523 0.000000 16 H 2.165458 3.382038 3.992524 3.477274 2.161948 17 H 1.085366 2.161782 3.477499 3.992306 3.382038 18 H 2.160439 1.089587 2.199429 3.510291 3.787738 19 H 3.394682 2.153817 1.108604 2.192050 3.305187 20 H 3.845854 3.306064 2.192047 1.108581 2.153969 21 H 3.390996 3.787983 3.510366 2.199479 1.089624 22 H 2.991736 2.129604 1.110128 2.180113 3.275555 23 H 3.486323 3.274389 2.180103 1.110121 2.129648 16 17 18 19 20 16 H 0.000000 17 H 2.496600 0.000000 18 H 4.291597 2.508265 0.000000 19 H 4.928903 4.301379 2.471378 0.000000 20 H 4.301608 4.929431 4.169328 2.320694 0.000000 21 H 2.508269 4.291636 4.857234 4.168578 2.471503 22 H 4.503198 3.817515 2.583127 1.769191 2.903303 23 H 3.816064 4.501609 4.214935 2.904254 1.769198 21 22 23 21 H 0.000000 22 H 4.215754 0.000000 23 H 2.583010 2.284611 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 -2.360958 -0.001158 0.359263 2 6 0 -0.628026 0.701510 -0.995271 3 6 0 -0.628103 -0.699331 -0.997399 4 1 0 -3.403049 -0.001025 0.012765 5 1 0 -0.369189 1.418268 -1.751341 6 1 0 -0.367119 -1.414487 -1.754058 7 1 0 -2.217558 -0.002681 1.447427 8 8 0 -1.696843 -1.165282 -0.200477 9 8 0 -1.697539 1.164757 -0.197272 10 6 0 2.022745 0.704611 -0.701918 11 6 0 2.024003 -0.701744 -0.702877 12 6 0 1.095412 -1.354785 0.100165 13 6 0 0.703342 -0.771838 1.433829 14 6 0 0.702583 0.769122 1.435121 15 6 0 1.092369 1.354707 0.101786 16 1 0 2.617112 1.250821 -1.427392 17 1 0 2.619234 -1.245777 -1.429340 18 1 0 0.936495 -2.428614 0.006167 19 1 0 -0.288074 -1.162444 1.739647 20 1 0 -0.288763 1.158248 1.742963 21 1 0 0.932449 2.428617 0.010008 22 1 0 1.421669 -1.143951 2.194041 23 1 0 1.421645 1.140660 2.194909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000253 1.0979710 1.0233561 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.461563985004 -0.002188587122 0.678908725770 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 -4.461563985004 -0.002188587122 0.678908725770 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 -4.461563985004 -0.002188587122 0.678908725770 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.461563985004 -0.002188587122 0.678908725770 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.186797189550 1.325661720781 -1.880789571912 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 -1.186797189550 1.325661720781 -1.880789571912 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 -1.186797189550 1.325661720781 -1.880789571912 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.186797189550 1.325661720781 -1.880789571912 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.186942516127 -1.321544124946 -1.884810909123 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 -1.186942516127 -1.321544124946 -1.884810909123 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 -1.186942516127 -1.321544124946 -1.884810909123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.186942516127 -1.321544124946 -1.884810909123 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.430830580566 -0.001937389186 0.024122400177 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 -6.430830580566 -0.001937389186 0.024122400177 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -6.430830580566 -0.001937389186 0.024122400177 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -0.697666239787 2.680138078027 -3.309554809203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -0.697666239787 2.680138078027 -3.309554809203 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -0.697666239787 2.680138078027 -3.309554809203 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.693754137977 -2.672993073266 -3.314689195106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.693754137977 -2.672993073266 -3.314689195106 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.693754137977 -2.672993073266 -3.314689195106 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -4.190577257350 -0.005066621357 2.735240673435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -4.190577257350 -0.005066621357 2.735240673435 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -4.190577257350 -0.005066621357 2.735240673435 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -3.206568362739 -2.202064045399 -0.378846579852 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 -3.206568362739 -2.202064045399 -0.378846579852 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 -3.206568362739 -2.202064045399 -0.378846579852 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -3.206568362739 -2.202064045399 -0.378846579852 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.207883915408 2.201071543453 -0.372790007596 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 -3.207883915408 2.201071543453 -0.372790007596 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 -3.207883915408 2.201071543453 -0.372790007596 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.207883915408 2.201071543453 -0.372790007596 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.822434041042 1.331522106547 -1.326432741652 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 3.822434041042 1.331522106547 -1.326432741652 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 3.822434041042 1.331522106547 -1.326432741652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.822434041042 1.331522106547 -1.326432741652 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 3.824811499570 -1.326103688904 -1.328244989013 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 C11 Shell 38 SP 3 bf 112 - 115 3.824811499570 -1.326103688904 -1.328244989013 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 C11 Shell 39 SP 1 bf 116 - 119 3.824811499570 -1.326103688904 -1.328244989013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 3.824811499570 -1.326103688904 -1.328244989013 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 2.070028905108 -2.560172453316 0.189284464191 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 42 SP 3 bf 127 - 130 2.070028905108 -2.560172453316 0.189284464191 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 43 SP 1 bf 131 - 134 2.070028905108 -2.560172453316 0.189284464191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 2.070028905108 -2.560172453316 0.189284464191 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 1.329123904310 -1.458562324361 2.709544177480 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 142 - 145 1.329123904310 -1.458562324361 2.709544177480 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 146 - 149 1.329123904310 -1.458562324361 2.709544177480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 1.329123904310 -1.458562324361 2.709544177480 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 1.327689401602 1.453430057272 2.711985703644 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 50 SP 3 bf 157 - 160 1.327689401602 1.453430057272 2.711985703644 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 51 SP 1 bf 161 - 164 1.327689401602 1.453430057272 2.711985703644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 1.327689401602 1.453430057272 2.711985703644 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 2.064278115815 2.560025385533 0.192347710253 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 2.064278115815 2.560025385533 0.192347710253 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 2.064278115815 2.560025385533 0.192347710253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 2.064278115815 2.560025385533 0.192347710253 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 4.945624822371 2.363709494954 -2.697379918181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 4.945624822371 2.363709494954 -2.697379918181 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 4.945624822371 2.363709494954 -2.697379918181 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 4.949635146185 -2.354176988680 -2.701061104688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 4.949635146185 -2.354176988680 -2.701061104688 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 4.949635146185 -2.354176988680 -2.701061104688 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 1.769719437019 -4.589415197551 0.011653987152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 1.769719437019 -4.589415197551 0.011653987152 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 1.769719437019 -4.589415197551 0.011653987152 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -0.544380768609 -2.196700819267 3.287456443987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -0.544380768609 -2.196700819267 3.287456443987 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -0.544380768609 -2.196700819267 3.287456443987 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 -0.545683091979 2.188771499422 3.293722775844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 -0.545683091979 2.188771499422 3.293722775844 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 -0.545683091979 2.188771499422 3.293722775844 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 1.762072972862 4.589421156084 0.018912425229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 1.762072972862 4.589421156084 0.018912425229 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 1.762072972862 4.589421156084 0.018912425229 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 2.686565256602 -2.161753891349 4.146136660413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 2.686565256602 -2.161753891349 4.146136660413 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 2.686565256602 -2.161753891349 4.146136660413 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.686519605807 2.155535218826 4.147776942697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 2.686519605807 2.155535218826 4.147776942697 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.686519605807 2.155535218826 4.147776942697 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5145811104 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.499642956 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-01 2.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.84D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 5.71D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.58D-06 2.74D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.78D-09 1.04D-05. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.99D-12 3.23D-07. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.42D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 386 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17102 -19.17092 -10.29394 -10.24172 -10.24119 Alpha occ. eigenvalues -- -10.18866 -10.18859 -10.18106 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99970 -0.83549 -0.76066 Alpha occ. eigenvalues -- -0.73430 -0.73253 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58696 -0.52703 -0.51102 -0.49295 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40684 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37203 -0.35592 -0.34742 Alpha occ. eigenvalues -- -0.32431 -0.31719 -0.31335 -0.27960 -0.20303 Alpha occ. eigenvalues -- -0.18442 Alpha virt. eigenvalues -- -0.00009 0.01688 0.07996 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12072 0.12478 0.13250 0.14407 0.14628 Alpha virt. eigenvalues -- 0.16374 0.16799 0.17535 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20297 0.22836 0.23497 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31193 0.32587 0.35714 0.43450 Alpha virt. eigenvalues -- 0.46900 0.47316 0.48717 0.51055 0.51834 Alpha virt. eigenvalues -- 0.54052 0.54078 0.55056 0.56053 0.57137 Alpha virt. eigenvalues -- 0.60168 0.61519 0.62787 0.64114 0.67547 Alpha virt. eigenvalues -- 0.68290 0.70207 0.71524 0.73883 0.76149 Alpha virt. eigenvalues -- 0.77039 0.78964 0.79361 0.79980 0.82182 Alpha virt. eigenvalues -- 0.83523 0.83810 0.84423 0.86195 0.86466 Alpha virt. eigenvalues -- 0.87178 0.87510 0.87976 0.90296 0.90822 Alpha virt. eigenvalues -- 0.92310 0.93558 0.99391 0.99977 1.01847 Alpha virt. eigenvalues -- 1.02584 1.07840 1.08865 1.11294 1.17081 Alpha virt. eigenvalues -- 1.17640 1.21184 1.22006 1.27048 1.27310 Alpha virt. eigenvalues -- 1.33338 1.34019 1.36829 1.39078 1.39576 Alpha virt. eigenvalues -- 1.44398 1.44536 1.47323 1.49374 1.57978 Alpha virt. eigenvalues -- 1.58882 1.61625 1.66092 1.70205 1.70268 Alpha virt. eigenvalues -- 1.72152 1.72804 1.77005 1.80706 1.84707 Alpha virt. eigenvalues -- 1.85559 1.86997 1.89898 1.91281 1.91396 Alpha virt. eigenvalues -- 1.91754 1.92090 1.94474 1.94767 1.96213 Alpha virt. eigenvalues -- 1.99038 2.00951 2.02051 2.05299 2.06072 Alpha virt. eigenvalues -- 2.06310 2.06698 2.08345 2.13534 2.15160 Alpha virt. eigenvalues -- 2.21542 2.25504 2.26581 2.27586 2.28556 Alpha virt. eigenvalues -- 2.30296 2.32468 2.33998 2.36522 2.39045 Alpha virt. eigenvalues -- 2.39823 2.43139 2.43813 2.44549 2.45306 Alpha virt. eigenvalues -- 2.46770 2.47835 2.49600 2.50472 2.52961 Alpha virt. eigenvalues -- 2.55546 2.55578 2.58727 2.58917 2.60652 Alpha virt. eigenvalues -- 2.61892 2.62138 2.63842 2.69587 2.72016 Alpha virt. eigenvalues -- 2.72883 2.75375 2.76323 2.77371 2.80457 Alpha virt. eigenvalues -- 2.81265 2.83924 2.89003 2.89190 2.91821 Alpha virt. eigenvalues -- 2.95895 2.98222 3.06869 3.09739 3.10845 Alpha virt. eigenvalues -- 3.23884 3.25166 3.26128 3.27569 3.28235 Alpha virt. eigenvalues -- 3.33136 3.35191 3.37730 3.41074 3.47758 Alpha virt. eigenvalues -- 3.53479 3.68050 3.77209 4.08012 4.22006 Alpha virt. eigenvalues -- 4.26330 4.37031 4.41048 4.54305 4.54491 Alpha virt. eigenvalues -- 4.60777 4.68650 4.86211 5.12602 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17102 -19.17092 -10.29394 -10.24172 -10.24119 1 1 C 1S 0.00002 0.00002 0.99309 0.00001 0.00000 2 2S 0.00016 0.00017 0.04845 -0.00064 -0.00002 3 2PX 0.00010 0.00011 0.00074 0.00005 0.00000 4 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 5 2PZ -0.00011 -0.00011 -0.00051 -0.00005 0.00000 6 3S -0.00187 -0.00195 -0.01410 0.00273 0.00006 7 3PX -0.00035 -0.00036 -0.00105 0.00133 0.00003 8 3PY 0.00072 -0.00069 0.00000 0.00000 0.00012 9 3PZ 0.00031 0.00032 0.00032 -0.00099 -0.00003 10 4XX 0.00012 0.00013 -0.00859 0.00008 0.00000 11 4YY 0.00031 0.00032 -0.00874 -0.00001 0.00000 12 4ZZ 0.00011 0.00012 -0.00861 -0.00004 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ -0.00006 -0.00006 0.00004 -0.00019 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.71849 -0.68570 17 2S 0.00008 0.00025 -0.00043 0.03554 -0.03508 18 2PX 0.00004 -0.00025 -0.00001 -0.00033 0.00024 19 2PY 0.00001 0.00016 0.00014 0.00019 0.00014 20 2PZ -0.00001 0.00017 0.00000 0.00059 -0.00067 21 3S 0.00017 -0.00211 0.00103 -0.00853 0.02216 22 3PX -0.00043 0.00100 -0.00067 -0.00009 -0.00037 23 3PY 0.00003 -0.00072 -0.00050 -0.00045 -0.00608 24 3PZ 0.00039 -0.00085 0.00078 -0.00134 0.00438 25 4XX -0.00003 0.00014 0.00006 -0.00647 0.00588 26 4YY -0.00011 0.00012 -0.00004 -0.00646 0.00542 27 4ZZ -0.00004 0.00009 -0.00005 -0.00637 0.00572 28 4XY -0.00003 -0.00008 0.00004 -0.00007 -0.00007 29 4XZ 0.00003 -0.00010 -0.00015 -0.00018 0.00014 30 4YZ 0.00004 0.00005 0.00000 -0.00016 0.00010 31 3 C 1S 0.00001 0.00000 -0.00014 0.68531 0.71887 32 2S 0.00024 0.00009 -0.00043 0.03384 0.03671 33 2PX -0.00025 0.00003 -0.00001 -0.00032 -0.00026 34 2PY -0.00016 -0.00001 -0.00014 -0.00020 0.00013 35 2PZ 0.00017 -0.00001 0.00000 0.00055 0.00070 36 3S -0.00211 0.00009 0.00103 -0.00745 -0.02252 37 3PX 0.00101 -0.00039 -0.00067 -0.00010 0.00037 38 3PY 0.00072 0.00000 0.00050 0.00075 -0.00605 39 3PZ -0.00086 0.00036 0.00078 -0.00112 -0.00446 40 4XX 0.00014 -0.00003 0.00006 -0.00618 -0.00618 41 4YY 0.00012 -0.00011 -0.00004 -0.00620 -0.00572 42 4ZZ 0.00009 -0.00003 -0.00005 -0.00609 -0.00602 43 4XY 0.00008 0.00003 -0.00004 0.00007 -0.00007 44 4XZ -0.00010 0.00003 -0.00015 -0.00017 -0.00015 45 4YZ -0.00005 -0.00004 0.00000 0.00016 0.00011 46 4 H 1S 0.00010 0.00010 -0.00023 -0.00010 0.00000 47 2S 0.00005 0.00005 0.00235 0.00005 0.00000 48 3PX -0.00005 -0.00005 -0.00009 -0.00004 0.00000 49 3PY 0.00003 -0.00003 0.00000 0.00000 -0.00001 50 3PZ 0.00000 0.00000 -0.00008 0.00009 0.00000 51 5 H 1S 0.00006 0.00009 0.00005 -0.00028 0.00023 52 2S 0.00010 0.00004 0.00033 0.00136 0.00001 53 3PX 0.00002 0.00001 0.00002 0.00006 -0.00012 54 3PY -0.00002 0.00005 -0.00001 0.00011 -0.00004 55 3PZ 0.00002 -0.00003 -0.00001 -0.00006 0.00018 56 6 H 1S 0.00009 0.00007 0.00005 -0.00027 -0.00024 57 2S 0.00003 0.00010 0.00033 0.00135 0.00005 58 3PX 0.00001 0.00002 0.00002 0.00005 0.00013 59 3PY -0.00005 0.00002 0.00001 -0.00010 -0.00004 60 3PZ -0.00003 0.00002 -0.00001 -0.00005 -0.00018 61 7 H 1S 0.00007 0.00007 -0.00010 -0.00012 0.00000 62 2S 0.00014 0.00015 0.00269 0.00003 0.00000 63 3PX -0.00001 -0.00001 0.00009 -0.00011 0.00000 64 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00004 0.00004 0.00008 0.00002 0.00000 66 8 O 1S 0.99254 0.01842 -0.00008 -0.00004 -0.00015 67 2S 0.02571 0.00055 -0.00007 0.00001 -0.00045 68 2PX 0.00020 0.00000 0.00008 -0.00008 -0.00003 69 2PY 0.00087 0.00001 0.00000 0.00003 -0.00003 70 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00001 71 3S 0.01303 0.00004 0.00169 0.00049 0.00450 72 3PX 0.00042 -0.00010 -0.00059 0.00050 0.00088 73 3PY 0.00034 0.00009 -0.00010 -0.00058 0.00056 74 3PZ -0.00015 0.00002 0.00045 -0.00019 -0.00011 75 4XX -0.00821 -0.00012 -0.00017 -0.00018 -0.00035 76 4YY -0.00829 -0.00018 -0.00050 -0.00004 -0.00041 77 4ZZ -0.00821 -0.00012 -0.00007 -0.00013 -0.00041 78 4XY 0.00002 -0.00001 0.00019 -0.00006 -0.00013 79 4XZ 0.00005 0.00002 0.00018 0.00028 0.00036 80 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 81 9 O 1S -0.01840 0.99254 -0.00008 -0.00005 0.00015 82 2S -0.00040 0.02572 -0.00007 -0.00001 0.00045 83 2PX 0.00000 0.00020 0.00008 -0.00008 0.00003 84 2PY 0.00003 -0.00086 0.00000 -0.00003 -0.00003 85 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00001 86 3S -0.00044 0.01302 0.00169 0.00071 -0.00448 87 3PX -0.00012 0.00041 -0.00059 0.00054 -0.00086 88 3PY -0.00008 -0.00034 0.00009 0.00055 0.00059 89 3PZ 0.00003 -0.00015 0.00045 -0.00019 0.00011 90 4XX 0.00018 -0.00821 -0.00017 -0.00020 0.00034 91 4YY 0.00013 -0.00829 -0.00050 -0.00006 0.00041 92 4ZZ 0.00019 -0.00821 -0.00006 -0.00015 0.00040 93 4XY 0.00001 -0.00002 -0.00019 0.00006 -0.00013 94 4XZ 0.00002 0.00005 0.00018 0.00030 -0.00035 95 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00011 96 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00005 97 2S -0.00003 0.00013 -0.00008 -0.00019 0.00014 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3PZ 0.00523 191 17 H 1S 0.53786 192 2S 0.37734 193 3PX 0.00440 194 3PY 0.00351 195 3PZ 0.00523 196 18 H 1S 0.53806 197 2S 0.36526 198 3PX 0.00259 199 3PY 0.00777 200 3PZ 0.00221 201 19 H 1S 0.53068 202 2S 0.35533 203 3PX 0.00651 204 3PY 0.00280 205 3PZ 0.00260 206 20 H 1S 0.53069 207 2S 0.35534 208 3PX 0.00651 209 3PY 0.00280 210 3PZ 0.00260 211 21 H 1S 0.53806 212 2S 0.36519 213 3PX 0.00259 214 3PY 0.00777 215 3PZ 0.00221 216 22 H 1S 0.52945 217 2S 0.35685 218 3PX 0.00440 219 3PY 0.00273 220 3PZ 0.00466 221 23 H 1S 0.52946 222 2S 0.35684 223 3PX 0.00441 224 3PY 0.00273 225 3PZ 0.00465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.560006 -0.050607 -0.050593 0.375538 0.005388 0.005393 2 C -0.050607 4.898241 0.451330 0.002912 0.394476 -0.039775 3 C -0.050593 0.451330 4.897795 0.002908 -0.039759 0.394455 4 H 0.375538 0.002912 0.002908 0.642077 0.000104 0.000103 5 H 0.005388 0.394476 -0.039759 0.000104 0.581586 -0.001065 6 H 0.005393 -0.039775 0.394455 0.000103 -0.001065 0.581282 7 H 0.368459 0.005073 0.005079 -0.063815 -0.000374 -0.000373 8 O 0.245754 -0.033182 0.206066 -0.037310 0.002428 -0.036922 9 O 0.245838 0.205860 -0.033132 -0.037321 -0.036949 0.002430 10 C -0.000138 -0.034809 -0.032376 0.000013 -0.006516 0.002444 11 C -0.000137 -0.032244 -0.034391 0.000013 0.002421 -0.006491 12 C 0.000250 -0.013116 0.159617 -0.000126 0.001757 -0.030407 13 C -0.000282 -0.018383 -0.009536 0.000086 0.000301 0.001252 14 C -0.000270 -0.009709 -0.018469 0.000086 0.001274 0.000305 15 C 0.000247 0.160069 -0.013188 -0.000126 -0.030625 0.001752 16 H 0.000000 0.001017 0.000030 0.000000 0.000641 0.000003 17 H 0.000000 0.000033 0.001018 0.000000 0.000003 0.000636 18 H -0.000080 0.001961 -0.014107 0.000001 -0.000049 -0.002113 19 H -0.001323 0.001351 -0.012606 0.000309 -0.000069 0.000719 20 H -0.001321 -0.012552 0.001353 0.000307 0.000720 -0.000068 21 H -0.000081 -0.014214 0.001982 0.000001 -0.002148 -0.000050 22 H -0.000031 0.000420 0.002559 -0.000002 0.000007 -0.000107 23 H -0.000031 0.002570 0.000420 -0.000002 -0.000107 0.000007 7 8 9 10 11 12 1 C 0.368459 0.245754 0.245838 -0.000138 -0.000137 0.000250 2 C 0.005073 -0.033182 0.205860 -0.034809 -0.032244 -0.013116 3 C 0.005079 0.206066 -0.033132 -0.032376 -0.034391 0.159617 4 H -0.063815 -0.037310 -0.037321 0.000013 0.000013 -0.000126 5 H -0.000374 0.002428 -0.036949 -0.006516 0.002421 0.001757 6 H -0.000373 -0.036922 0.002430 0.002444 -0.006491 -0.030407 7 H 0.674757 -0.047601 -0.047619 -0.000072 -0.000071 0.000878 8 O -0.047601 8.256320 -0.040000 0.001015 0.001004 -0.020243 9 O -0.047619 -0.040000 8.256708 0.001023 0.001009 -0.000629 10 C -0.000072 0.001015 0.001023 4.882726 0.550169 -0.048994 11 C -0.000071 0.001004 0.001009 0.550169 4.881530 0.505338 12 C 0.000878 -0.020243 -0.000629 -0.048994 0.505338 5.001447 13 C 0.000436 -0.008007 0.001203 -0.029159 -0.026395 0.373645 14 C 0.000428 0.001217 -0.008001 -0.026321 -0.029155 -0.037073 15 C 0.000883 -0.000633 -0.020312 0.504806 -0.048861 -0.025227 16 H 0.000000 0.000002 -0.000033 0.378610 -0.048976 0.006126 17 H 0.000000 -0.000033 0.000002 -0.049022 0.378587 -0.051756 18 H 0.000016 0.001414 -0.000025 0.007216 -0.040299 0.373940 19 H -0.002286 0.016077 -0.000036 0.000968 0.004065 -0.033839 20 H -0.002275 -0.000038 0.016045 0.004072 0.000964 0.001881 21 H 0.000016 -0.000025 0.001419 -0.040280 0.007218 0.000178 22 H 0.000048 0.000089 -0.000033 0.002141 -0.006207 -0.038582 23 H 0.000048 -0.000033 0.000090 -0.006224 0.002152 0.002082 13 14 15 16 17 18 1 C -0.000282 -0.000270 0.000247 0.000000 0.000000 -0.000080 2 C -0.018383 -0.009709 0.160069 0.001017 0.000033 0.001961 3 C -0.009536 -0.018469 -0.013188 0.000030 0.001018 -0.014107 4 H 0.000086 0.000086 -0.000126 0.000000 0.000000 0.000001 5 H 0.000301 0.001274 -0.030625 0.000641 0.000003 -0.000049 6 H 0.001252 0.000305 0.001752 0.000003 0.000636 -0.002113 7 H 0.000436 0.000428 0.000883 0.000000 0.000000 0.000016 8 O -0.008007 0.001217 -0.000633 0.000002 -0.000033 0.001414 9 O 0.001203 -0.008001 -0.020312 -0.000033 0.000002 -0.000025 10 C -0.029159 -0.026321 0.504806 0.378610 -0.049022 0.007216 11 C -0.026395 -0.029155 -0.048861 -0.048976 0.378587 -0.040299 12 C 0.373645 -0.037073 -0.025227 0.006126 -0.051756 0.373940 13 C 4.950654 0.343831 -0.037033 -0.000126 0.005259 -0.048586 14 C 0.343831 4.950807 0.373515 0.005256 -0.000127 0.005474 15 C -0.037033 0.373515 5.001872 -0.051763 0.006128 0.000174 16 H -0.000126 0.005256 -0.051763 0.653932 -0.007978 -0.000143 17 H 0.005259 -0.000127 0.006128 -0.007978 0.653973 -0.008029 18 H -0.048586 0.005474 0.000174 -0.000143 -0.008029 0.641896 19 H 0.361398 -0.030754 0.001866 0.000017 -0.000201 -0.001378 20 H -0.030762 0.361440 -0.033839 -0.000201 0.000017 -0.000180 21 H 0.005472 -0.048561 0.373923 -0.008029 -0.000143 -0.000004 22 H 0.381696 -0.032730 0.002100 0.000007 -0.000034 -0.001068 23 H -0.032702 0.381652 -0.038549 -0.000034 0.000006 -0.000133 19 20 21 22 23 1 C -0.001323 -0.001321 -0.000081 -0.000031 -0.000031 2 C 0.001351 -0.012552 -0.014214 0.000420 0.002570 3 C -0.012606 0.001353 0.001982 0.002559 0.000420 4 H 0.000309 0.000307 0.000001 -0.000002 -0.000002 5 H -0.000069 0.000720 -0.002148 0.000007 -0.000107 6 H 0.000719 -0.000068 -0.000050 -0.000107 0.000007 7 H -0.002286 -0.002275 0.000016 0.000048 0.000048 8 O 0.016077 -0.000038 -0.000025 0.000089 -0.000033 9 O -0.000036 0.016045 0.001419 -0.000033 0.000090 10 C 0.000968 0.004072 -0.040280 0.002141 -0.006224 11 C 0.004065 0.000964 0.007218 -0.006207 0.002152 12 C -0.033839 0.001881 0.000178 -0.038582 0.002082 13 C 0.361398 -0.030762 0.005472 0.381696 -0.032702 14 C -0.030754 0.361440 -0.048561 -0.032730 0.381652 15 C 0.001866 -0.033839 0.373923 0.002100 -0.038549 16 H 0.000017 -0.000201 -0.008029 0.000007 -0.000034 17 H -0.000201 0.000017 -0.000143 -0.000034 0.000006 18 H -0.001378 -0.000180 -0.000004 -0.001068 -0.000133 19 H 0.645278 -0.015450 -0.000180 -0.040875 0.004872 20 H -0.015450 0.645163 -0.001375 0.004867 -0.040839 21 H -0.000180 -0.001375 0.641911 -0.000133 -0.001072 22 H -0.040875 0.004867 -0.000133 0.638827 -0.014865 23 H 0.004872 -0.040839 -0.001072 -0.014865 0.638784 Mulliken charges: 1 1 C 0.298021 2 C 0.133279 3 C 0.133545 4 H 0.114245 5 H 0.126554 6 H 0.126590 7 H 0.108364 8 O -0.507359 9 O -0.507539 10 C -0.061293 11 C -0.061241 12 C -0.127147 13 C -0.184265 14 C -0.184116 15 C -0.127180 16 H 0.071640 17 H 0.071662 18 H 0.084104 19 H 0.102078 20 H 0.102072 21 H 0.084175 22 H 0.101906 23 H 0.101907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520630 2 C 0.259832 3 C 0.260135 8 O -0.507359 9 O -0.507539 10 C 0.010347 11 C 0.010421 12 C -0.043043 13 C 0.019720 14 C 0.019862 15 C -0.043005 APT charges: 1 1 C -0.471605 2 C -0.327912 3 C -0.327564 4 H 0.608929 5 H 0.486304 6 H 0.486100 7 H 0.283814 8 O -0.354186 9 O -0.354547 10 C -0.464443 11 C -0.463930 12 C -0.569444 13 C -0.794305 14 C -0.794257 15 C -0.569606 16 H 0.561755 17 H 0.561838 18 H 0.432039 19 H 0.296616 20 H 0.296847 21 H 0.432005 22 H 0.522826 23 H 0.522725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.421139 2 C 0.158392 3 C 0.158536 8 O -0.354186 9 O -0.354547 10 C 0.097312 11 C 0.097908 12 C -0.137405 13 C 0.025137 14 C 0.025314 15 C -0.137601 Electronic spatial extent (au): = 1390.7414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3148 Y= -0.0005 Z= -0.1883 Tot= 0.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8472 YY= -66.1948 ZZ= -61.7542 XY= 0.0023 XZ= -2.5559 YZ= -0.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2485 YY= -1.5961 ZZ= 2.8446 XY= 0.0023 XZ= -2.5559 YZ= -0.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9461 YYY= 0.0181 ZZZ= -2.8254 XYY= 5.2239 XXY= -0.0256 XXZ= 1.5629 XZZ= -4.0009 YZZ= -0.0090 YYZ= -5.0479 XYZ= 0.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.3912 YYYY= -455.3274 ZZZZ= -407.6991 XXXY= 0.0389 XXXZ= -19.1425 YYYX= -0.0110 YYYZ= -0.0094 ZZZX= 0.5026 ZZZY= 0.0356 XXYY= -253.8050 XXZZ= -216.7514 YYZZ= -138.1498 XXYZ= -0.0245 YYXZ= -3.4665 ZZXY= -0.0080 N-N= 6.605145811104D+02 E-N=-2.486121997551D+03 KE= 4.958259591203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171018 29.026934 2 O -19.170922 29.026944 3 O -10.293944 15.890359 4 O -10.241722 15.883052 5 O -10.241194 15.894621 6 O -10.188658 15.890279 7 O -10.188589 15.887598 8 O -10.181059 15.883368 9 O -10.180862 15.890216 10 O -10.167197 15.876704 11 O -10.166682 15.886711 12 O -1.088431 2.285960 13 O -0.999704 2.769659 14 O -0.835487 1.397955 15 O -0.760660 1.682485 16 O -0.734295 1.502917 17 O -0.732527 1.519182 18 O -0.641242 1.904099 19 O -0.612158 1.613404 20 O -0.599316 1.546853 21 O -0.586962 1.404196 22 O -0.527033 1.245673 23 O -0.511020 1.103566 24 O -0.492953 1.045605 25 O -0.470117 1.360982 26 O -0.442566 1.029748 27 O -0.442265 1.603320 28 O -0.434748 1.689046 29 O -0.406840 1.393185 30 O -0.398973 1.217277 31 O -0.388265 1.806116 32 O -0.385524 1.219077 33 O -0.372030 1.430986 34 O -0.355919 1.380121 35 O -0.347422 2.472748 36 O -0.324313 1.478203 37 O -0.317189 1.404511 38 O -0.313346 1.765231 39 O -0.279603 1.501708 40 O -0.203034 1.350468 41 O -0.184415 1.751909 42 V -0.000092 1.510436 43 V 0.016877 1.635774 44 V 0.079963 0.955696 45 V 0.106800 1.045937 46 V 0.112836 1.987643 47 V 0.120721 0.961652 48 V 0.124779 1.535935 49 V 0.132499 1.341697 50 V 0.144070 1.250581 51 V 0.146276 1.258238 52 V 0.163736 1.905513 53 V 0.167995 1.656795 54 V 0.175345 1.300908 55 V 0.191475 1.265263 56 V 0.191896 1.981377 57 V 0.202972 1.232233 58 V 0.228363 1.226639 59 V 0.234966 1.165082 60 V 0.242108 1.420603 61 V 0.251731 1.456350 62 V 0.308004 1.686344 63 V 0.311933 1.501830 64 V 0.325875 1.922024 65 V 0.357142 2.531977 66 V 0.434496 1.964488 67 V 0.468995 1.784833 68 V 0.473163 1.808221 69 V 0.487168 1.666579 70 V 0.510553 2.002204 71 V 0.518343 2.012042 72 V 0.540523 1.915238 73 V 0.540777 2.449741 74 V 0.550556 1.925908 75 V 0.560529 2.261054 76 V 0.571373 2.152317 77 V 0.601679 2.269652 78 V 0.615191 1.931920 79 V 0.627875 2.010787 80 V 0.641137 2.477642 81 V 0.675469 2.494604 82 V 0.682905 2.502104 83 V 0.702074 2.455457 84 V 0.715245 2.454904 85 V 0.738833 2.561878 86 V 0.761491 2.377486 87 V 0.770392 2.349600 88 V 0.789637 2.628016 89 V 0.793607 2.416466 90 V 0.799802 2.401743 91 V 0.821821 2.505859 92 V 0.835229 2.557834 93 V 0.838104 2.622807 94 V 0.844230 2.264321 95 V 0.861955 2.492734 96 V 0.864663 2.537328 97 V 0.871780 2.744775 98 V 0.875098 2.429912 99 V 0.879755 2.381205 100 V 0.902960 2.612857 101 V 0.908216 2.562318 102 V 0.923099 2.463845 103 V 0.935582 2.570744 104 V 0.993910 2.320295 105 V 0.999768 2.223786 106 V 1.018467 2.823368 107 V 1.025844 2.281481 108 V 1.078401 3.045649 109 V 1.088651 2.880891 110 V 1.112937 2.425026 111 V 1.170807 2.972313 112 V 1.176401 2.644568 113 V 1.211840 2.394596 114 V 1.220063 2.442810 115 V 1.270479 2.581563 116 V 1.273104 2.518878 117 V 1.333379 2.569934 118 V 1.340189 2.760806 119 V 1.368292 2.511145 120 V 1.390779 2.545260 121 V 1.395764 2.530001 122 V 1.443982 2.761472 123 V 1.445364 2.545715 124 V 1.473226 2.642981 125 V 1.493741 2.869435 126 V 1.579780 2.700132 127 V 1.588821 2.664701 128 V 1.616250 2.790294 129 V 1.660916 2.818257 130 V 1.702052 2.729758 131 V 1.702682 2.845065 132 V 1.721520 2.904260 133 V 1.728042 2.815821 134 V 1.770050 3.030478 135 V 1.807059 3.092476 136 V 1.847068 3.126772 137 V 1.855593 3.082552 138 V 1.869966 3.156772 139 V 1.898979 3.153659 140 V 1.912813 3.301035 141 V 1.913955 3.397013 142 V 1.917544 3.374905 143 V 1.920896 3.235186 144 V 1.944737 3.122113 145 V 1.947671 3.280318 146 V 1.962127 3.301533 147 V 1.990381 3.120290 148 V 2.009513 3.305413 149 V 2.020506 3.181209 150 V 2.052993 3.357443 151 V 2.060718 3.367245 152 V 2.063099 3.248205 153 V 2.066982 3.310449 154 V 2.083450 3.405642 155 V 2.135342 3.449470 156 V 2.151599 3.292043 157 V 2.215419 3.392378 158 V 2.255040 3.431331 159 V 2.265806 3.392985 160 V 2.275856 3.643719 161 V 2.285564 3.217660 162 V 2.302960 3.566221 163 V 2.324678 3.643204 164 V 2.339984 3.614859 165 V 2.365219 3.544057 166 V 2.390450 3.689785 167 V 2.398226 3.364784 168 V 2.431393 3.501064 169 V 2.438129 3.603374 170 V 2.445490 3.717889 171 V 2.453060 3.622560 172 V 2.467695 3.630241 173 V 2.478348 3.673094 174 V 2.495999 3.726866 175 V 2.504723 3.548419 176 V 2.529613 3.698852 177 V 2.555464 3.717181 178 V 2.555776 3.746749 179 V 2.587274 3.715573 180 V 2.589172 3.841754 181 V 2.606519 3.755060 182 V 2.618919 3.876398 183 V 2.621385 3.938795 184 V 2.638420 3.862211 185 V 2.695869 3.896673 186 V 2.720163 3.783935 187 V 2.728830 3.993682 188 V 2.753746 4.063154 189 V 2.763225 4.142979 190 V 2.773707 4.092549 191 V 2.804575 4.050318 192 V 2.812653 4.056348 193 V 2.839245 4.440532 194 V 2.890027 4.201792 195 V 2.891905 4.131200 196 V 2.918212 4.199016 197 V 2.958952 4.314855 198 V 2.982220 4.287466 199 V 3.068688 4.546518 200 V 3.097392 4.626321 201 V 3.108451 4.908686 202 V 3.238841 4.934498 203 V 3.251656 4.767649 204 V 3.261279 5.016432 205 V 3.275692 5.055335 206 V 3.282348 5.016136 207 V 3.331361 5.082194 208 V 3.351910 5.038278 209 V 3.377305 5.029228 210 V 3.410737 5.006476 211 V 3.477580 5.272616 212 V 3.534791 5.151441 213 V 3.680500 5.933435 214 V 3.772094 5.721845 215 V 4.080116 10.862937 216 V 4.220063 10.060048 217 V 4.263295 10.555425 218 V 4.370306 10.220479 219 V 4.410483 9.977531 220 V 4.543053 10.357928 221 V 4.544908 10.033771 222 V 4.607775 10.336908 223 V 4.686504 10.275178 224 V 4.862114 10.619381 225 V 5.126015 11.864681 Total kinetic energy from orbitals= 4.958259591203D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.416 0.047 177.316 -1.100 -0.006 130.401 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 0.020594660 0.000037478 -0.021316764 2 6 -0.001709151 0.021517940 0.021799976 3 6 -0.001708327 -0.021532409 0.021819859 4 1 -0.000884920 -0.000014903 0.008267032 5 1 -0.003225285 -0.005662364 -0.009282487 6 1 -0.003212817 0.005644234 -0.009311727 7 1 -0.007351092 -0.000001858 -0.001530935 8 8 -0.007373660 0.017404073 -0.001399216 9 8 -0.007338347 -0.017421452 -0.001453013 10 6 0.018983846 -0.018689618 0.000118402 11 6 0.018920862 0.018768163 0.000087756 12 6 -0.019695913 0.000554054 -0.006869929 13 6 -0.000950899 -0.009009666 0.012785663 14 6 -0.000926687 0.009002117 0.012810235 15 6 -0.019659238 -0.000595173 -0.006891040 16 1 -0.000631644 0.000549000 -0.001846477 17 1 -0.000640665 -0.000546424 -0.001828493 18 1 0.004575017 0.000183802 0.000223802 19 1 0.008798706 0.000373597 -0.003223976 20 1 0.008790394 -0.000367755 -0.003234187 21 1 0.004577734 -0.000197860 0.000234202 22 1 -0.004965830 0.001846144 -0.004972248 23 1 -0.004966745 -0.001841116 -0.004986436 ------------------------------------------------------------------- Cartesian Forces: Max 0.021819859 RMS 0.010055745 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015232681 RMS 0.003635541 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 --- -0.04336 0.00050 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01348 0.01372 0.01482 0.01578 Eigenvalues --- 0.01850 0.01955 0.02289 0.02340 0.02502 Eigenvalues --- 0.02867 0.03066 0.03283 0.03286 0.03658 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05722 0.06134 0.06362 Eigenvalues --- 0.08174 0.08389 0.08749 0.09428 0.11133 Eigenvalues --- 0.11666 0.12072 0.12669 0.15414 0.16194 Eigenvalues --- 0.16878 0.18768 0.22951 0.23776 0.25409 Eigenvalues --- 0.25938 0.27436 0.28220 0.29699 0.30201 Eigenvalues --- 0.30834 0.31891 0.33114 0.33752 0.34970 Eigenvalues --- 0.34991 0.35869 0.35958 0.38578 0.38715 Eigenvalues --- 0.40532 0.40840 0.43176 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 R5 1 -0.55338 -0.55230 0.18550 -0.18536 0.13843 D23 D35 D15 D19 D58 1 -0.13796 0.13763 0.11658 -0.11643 0.11493 RFO step: Lambda0=4.260084471D-03 Lambda=-1.42684992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.03210828 RMS(Int)= 0.00051787 Iteration 2 RMS(Cart)= 0.00053819 RMS(Int)= 0.00021885 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07527 -0.00177 0.00000 0.00063 0.00063 2.07591 R2 2.07411 -0.00216 0.00000 -0.00073 -0.00100 2.07312 R3 2.74469 -0.01297 0.00000 -0.03724 -0.03728 2.70741 R4 2.74447 -0.01296 0.00000 -0.03718 -0.03723 2.70725 R5 2.64721 0.00403 0.00000 -0.01706 -0.01651 2.63070 R6 2.02860 0.00198 0.00000 0.00323 0.00323 2.03183 R7 2.66931 -0.00839 0.00000 -0.02631 -0.02650 2.64280 R8 4.04859 0.00086 0.00000 0.17446 0.17463 4.22322 R9 2.02835 0.00202 0.00000 0.00335 0.00335 2.03169 R10 2.66873 -0.00838 0.00000 -0.02613 -0.02633 2.64240 R11 4.05511 0.00083 0.00000 0.17348 0.17365 4.22876 R12 4.28987 0.00202 0.00000 0.05698 0.05704 4.34691 R13 4.29070 0.00202 0.00000 0.05703 0.05709 4.34779 R14 2.65763 -0.01396 0.00000 -0.00273 -0.00326 2.65436 R15 2.62812 0.01521 0.00000 -0.00331 -0.00356 2.62456 R16 2.05097 0.00116 0.00000 0.00263 0.00263 2.05360 R17 2.62775 0.01523 0.00000 -0.00317 -0.00342 2.62433 R18 2.05105 0.00115 0.00000 0.00259 0.00259 2.05364 R19 2.84854 0.00287 0.00000 0.00807 0.00820 2.85674 R20 2.05902 -0.00087 0.00000 -0.00174 -0.00174 2.05728 R21 2.91199 0.00323 0.00000 0.02041 0.02033 2.93232 R22 2.09496 -0.00778 0.00000 -0.01725 -0.01710 2.07786 R23 2.09784 -0.00724 0.00000 -0.01593 -0.01593 2.08191 R24 2.84881 0.00287 0.00000 0.00799 0.00811 2.85692 R25 2.09492 -0.00777 0.00000 -0.01724 -0.01708 2.07783 R26 2.09782 -0.00725 0.00000 -0.01594 -0.01594 2.08189 R27 2.05909 -0.00089 0.00000 -0.00178 -0.00178 2.05731 A1 2.02283 -0.00532 0.00000 -0.05772 -0.05752 1.96530 A2 1.88850 0.00121 0.00000 0.01824 0.01787 1.90638 A3 1.88858 0.00122 0.00000 0.01824 0.01787 1.90645 A4 1.89782 -0.00032 0.00000 0.00799 0.00776 1.90558 A5 1.89795 -0.00033 0.00000 0.00797 0.00773 1.90569 A6 1.86178 0.00435 0.00000 0.01030 0.01036 1.87214 A7 2.30048 -0.00516 0.00000 -0.03914 -0.03893 2.26155 A8 1.90580 -0.00243 0.00000 -0.00167 -0.00182 1.90397 A9 1.88148 -0.00065 0.00000 -0.00880 -0.00875 1.87273 A10 1.94066 0.00404 0.00000 0.03585 0.03576 1.97642 A11 1.53425 0.00296 0.00000 0.00488 0.00417 1.53841 A12 1.79131 0.00531 0.00000 0.01979 0.01963 1.81094 A13 2.30142 -0.00516 0.00000 -0.03935 -0.03913 2.26229 A14 1.90617 -0.00240 0.00000 -0.00170 -0.00186 1.90431 A15 1.88034 -0.00066 0.00000 -0.00866 -0.00861 1.87173 A16 1.94118 0.00405 0.00000 0.03583 0.03573 1.97691 A17 1.53255 0.00296 0.00000 0.00513 0.00442 1.53697 A18 1.79099 0.00530 0.00000 0.01987 0.01971 1.81070 A19 1.81252 -0.00012 0.00000 -0.00159 -0.00161 1.81092 A20 1.81246 -0.00012 0.00000 -0.00153 -0.00154 1.81092 A21 1.07291 -0.00020 0.00000 -0.00562 -0.00581 1.06710 A22 1.87450 0.00018 0.00000 -0.00419 -0.00418 1.87031 A23 1.87452 0.00020 0.00000 -0.00415 -0.00415 1.87038 A24 2.05832 -0.00019 0.00000 0.00592 0.00568 2.06400 A25 2.09708 -0.00006 0.00000 -0.00195 -0.00210 2.09498 A26 2.11460 -0.00011 0.00000 -0.00871 -0.00879 2.10581 A27 2.05854 -0.00017 0.00000 0.00592 0.00569 2.06424 A28 2.09693 -0.00006 0.00000 -0.00189 -0.00203 2.09489 A29 2.11456 -0.00012 0.00000 -0.00876 -0.00884 2.10572 A30 1.66848 0.00669 0.00000 0.03217 0.03193 1.70041 A31 1.69663 -0.00308 0.00000 -0.03403 -0.03410 1.66253 A32 1.71102 0.00004 0.00000 0.00551 0.00603 1.71705 A33 2.09789 -0.00057 0.00000 0.00015 0.00066 2.09855 A34 2.10646 -0.00133 0.00000 -0.01286 -0.01330 2.09316 A35 2.00372 0.00028 0.00000 0.01048 0.01043 2.01415 A36 1.96882 -0.00114 0.00000 -0.00095 -0.00132 1.96750 A37 1.91815 -0.00006 0.00000 0.00344 0.00383 1.92198 A38 1.88383 0.00028 0.00000 -0.00565 -0.00569 1.87814 A39 1.93015 0.00092 0.00000 0.00750 0.00732 1.93747 A40 1.91234 0.00043 0.00000 -0.00311 -0.00283 1.90951 A41 1.84591 -0.00038 0.00000 -0.00166 -0.00178 1.84413 A42 1.96879 -0.00113 0.00000 -0.00092 -0.00129 1.96751 A43 1.93017 0.00090 0.00000 0.00743 0.00725 1.93742 A44 1.91233 0.00043 0.00000 -0.00308 -0.00280 1.90954 A45 1.91822 -0.00006 0.00000 0.00348 0.00387 1.92209 A46 1.88373 0.00026 0.00000 -0.00573 -0.00577 1.87797 A47 1.84595 -0.00037 0.00000 -0.00162 -0.00174 1.84421 A48 1.66972 0.00670 0.00000 0.03203 0.03179 1.70151 A49 1.69798 -0.00309 0.00000 -0.03421 -0.03428 1.66370 A50 1.71076 0.00005 0.00000 0.00542 0.00594 1.71670 A51 2.09731 -0.00057 0.00000 0.00025 0.00076 2.09807 A52 2.10623 -0.00134 0.00000 -0.01281 -0.01324 2.09298 A53 2.00357 0.00027 0.00000 0.01049 0.01044 2.01400 A54 2.14670 -0.00057 0.00000 0.00469 0.00482 2.15152 A55 2.14603 -0.00056 0.00000 0.00475 0.00488 2.15091 D1 2.58735 0.00012 0.00000 0.00318 0.00328 2.59062 D2 -2.58713 -0.00012 0.00000 -0.00315 -0.00325 -2.59038 D3 0.45629 0.00253 0.00000 0.01359 0.01374 0.47003 D4 1.56500 0.00229 0.00000 0.00726 0.00721 1.57221 D5 -1.56458 -0.00228 0.00000 -0.00726 -0.00721 -1.57179 D6 -0.45587 -0.00252 0.00000 -0.01359 -0.01374 -0.46961 D7 2.08597 0.00575 0.00000 0.05600 0.05632 2.14228 D8 -1.98656 -0.00028 0.00000 0.00151 0.00160 -1.98496 D9 0.05752 0.00150 0.00000 0.02044 0.02047 0.07799 D10 -2.08626 -0.00575 0.00000 -0.05593 -0.05625 -2.14251 D11 1.98613 0.00028 0.00000 -0.00143 -0.00151 1.98462 D12 -0.05786 -0.00150 0.00000 -0.02037 -0.02040 -0.07826 D13 0.00328 0.00000 0.00000 -0.00057 -0.00056 0.00272 D14 -2.54131 0.00551 0.00000 -0.00519 -0.00511 -2.54642 D15 1.80890 0.00082 0.00000 -0.02316 -0.02283 1.78607 D16 2.54401 -0.00551 0.00000 0.00475 0.00468 2.54869 D17 -0.00057 0.00000 0.00000 0.00012 0.00012 -0.00045 D18 -1.93355 -0.00469 0.00000 -0.01784 -0.01759 -1.95114 D19 -1.80543 -0.00082 0.00000 0.02257 0.02224 -1.78319 D20 1.93317 0.00469 0.00000 0.01795 0.01769 1.95086 D21 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D22 0.03692 0.00081 0.00000 0.01252 0.01243 0.04935 D23 2.70954 -0.00639 0.00000 -0.00833 -0.00858 2.70097 D24 -1.95608 -0.00004 0.00000 0.01361 0.01359 -1.94249 D25 1.01677 -0.00252 0.00000 -0.01775 -0.01750 0.99927 D26 -1.10297 -0.00275 0.00000 -0.01809 -0.01769 -1.12067 D27 -3.13494 -0.00236 0.00000 -0.02251 -0.02219 3.12606 D28 -1.31397 0.00201 0.00000 0.02480 0.02486 -1.28911 D29 2.84947 0.00178 0.00000 0.02446 0.02467 2.87414 D30 0.81751 0.00217 0.00000 0.02004 0.02018 0.83769 D31 3.02746 -0.00306 0.00000 -0.01403 -0.01409 3.01337 D32 0.90772 -0.00329 0.00000 -0.01437 -0.01428 0.89343 D33 -1.12424 -0.00290 0.00000 -0.01879 -0.01878 -1.14302 D34 -0.03601 -0.00081 0.00000 -0.01271 -0.01263 -0.04864 D35 -2.71180 0.00638 0.00000 0.00858 0.00884 -2.70296 D36 1.95570 0.00004 0.00000 -0.01363 -0.01361 1.94209 D37 -1.01705 0.00254 0.00000 0.01785 0.01760 -0.99945 D38 1.10277 0.00275 0.00000 0.01816 0.01776 1.12053 D39 3.13465 0.00237 0.00000 0.02263 0.02231 -3.12623 D40 1.31373 -0.00200 0.00000 -0.02473 -0.02479 1.28894 D41 -2.84963 -0.00178 0.00000 -0.02442 -0.02463 -2.87427 D42 -0.81776 -0.00216 0.00000 -0.01994 -0.02008 -0.83784 D43 -3.02756 0.00307 0.00000 0.01409 0.01416 -3.01340 D44 -0.90774 0.00328 0.00000 0.01440 0.01431 -0.89343 D45 1.12414 0.00290 0.00000 0.01887 0.01886 1.14300 D46 1.20995 0.00074 0.00000 0.02254 0.02264 1.23259 D47 -0.50791 0.00085 0.00000 0.02443 0.02456 -0.48335 D48 -1.20923 -0.00074 0.00000 -0.02246 -0.02255 -1.23178 D49 0.50873 -0.00085 0.00000 -0.02445 -0.02458 0.48415 D50 -0.00047 -0.00001 0.00000 0.00005 0.00004 -0.00043 D51 2.96959 -0.00231 0.00000 -0.03135 -0.03164 2.93795 D52 -2.97032 0.00231 0.00000 0.03155 0.03183 -2.93849 D53 -0.00026 0.00001 0.00000 0.00015 0.00015 -0.00011 D54 -1.16038 0.00334 0.00000 0.01173 0.01205 -1.14833 D55 0.61699 0.00368 0.00000 -0.00883 -0.00864 0.60835 D56 -2.95492 -0.00063 0.00000 -0.01188 -0.01156 -2.96648 D57 1.80766 0.00100 0.00000 -0.01939 -0.01924 1.78841 D58 -2.69815 0.00135 0.00000 -0.03995 -0.03994 -2.73809 D59 0.01312 -0.00296 0.00000 -0.04300 -0.04285 -0.02973 D60 1.15946 -0.00331 0.00000 -0.01154 -0.01186 1.14761 D61 -0.61569 -0.00367 0.00000 0.00874 0.00856 -0.60713 D62 2.95358 0.00064 0.00000 0.01227 0.01195 2.96553 D63 -1.80878 -0.00099 0.00000 0.01947 0.01932 -1.78946 D64 2.69926 -0.00135 0.00000 0.03974 0.03973 2.73898 D65 -0.01466 0.00296 0.00000 0.04327 0.04312 0.02846 D66 -1.17326 -0.00268 0.00000 -0.02759 -0.02717 -1.20043 D67 0.98944 -0.00235 0.00000 -0.01593 -0.01568 0.97376 D68 2.99462 -0.00268 0.00000 -0.01920 -0.01892 2.97569 D69 0.58601 0.00319 0.00000 -0.01053 -0.01034 0.57567 D70 2.74871 0.00352 0.00000 0.00113 0.00114 2.74986 D71 -1.52929 0.00319 0.00000 -0.00214 -0.00210 -1.53140 D72 -2.95938 -0.00124 0.00000 -0.01917 -0.01902 -2.97840 D73 -0.79668 -0.00091 0.00000 -0.00751 -0.00754 -0.80421 D74 1.20850 -0.00124 0.00000 -0.01078 -0.01078 1.19772 D75 0.00131 0.00000 0.00000 -0.00010 -0.00011 0.00121 D76 2.15746 -0.00023 0.00000 0.00938 0.00953 2.16699 D77 -2.09757 0.00011 0.00000 0.00990 0.00995 -2.08762 D78 -2.15476 0.00022 0.00000 -0.00956 -0.00971 -2.16447 D79 0.00139 0.00000 0.00000 -0.00008 -0.00008 0.00131 D80 2.02954 0.00033 0.00000 0.00044 0.00034 2.02989 D81 2.10033 -0.00011 0.00000 -0.01005 -0.01011 2.09023 D82 -2.02670 -0.00033 0.00000 -0.00057 -0.00047 -2.02717 D83 0.00145 0.00000 0.00000 -0.00005 -0.00005 0.00140 D84 -1.72275 0.00030 0.00000 -0.02617 -0.02619 -1.74894 D85 0.46230 -0.00056 0.00000 -0.01962 -0.01987 0.44243 D86 2.53126 0.00021 0.00000 -0.02034 -0.02043 2.51083 D87 1.17317 0.00267 0.00000 0.02749 0.02706 1.20023 D88 -0.58826 -0.00320 0.00000 0.01067 0.01049 -0.57777 D89 2.95963 0.00124 0.00000 0.01888 0.01874 2.97837 D90 -0.98958 0.00235 0.00000 0.01586 0.01561 -0.97398 D91 -2.75102 -0.00352 0.00000 -0.00095 -0.00096 -2.75198 D92 0.79688 0.00092 0.00000 0.00726 0.00729 0.80416 D93 -2.99480 0.00267 0.00000 0.01910 0.01882 -2.97597 D94 1.52695 -0.00319 0.00000 0.00229 0.00225 1.52921 D95 -1.20834 0.00125 0.00000 0.01050 0.01050 -1.19783 D96 -0.46427 0.00056 0.00000 0.01974 0.01999 -0.44428 D97 1.72081 -0.00029 0.00000 0.02631 0.02633 1.74714 D98 -2.53326 -0.00021 0.00000 0.02044 0.02053 -2.51273 Item Value Threshold Converged? Maximum Force 0.015233 0.000450 NO RMS Force 0.003636 0.000300 NO Maximum Displacement 0.122415 0.001800 NO RMS Displacement 0.032109 0.001200 NO Predicted change in Energy=-5.055310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383782 -0.001189 0.351340 2 6 0 -0.689502 0.697044 -1.002417 3 6 0 -0.689504 -0.695062 -1.004403 4 1 0 -3.445575 -0.001145 0.069657 5 1 0 -0.419538 1.383186 -1.784965 6 1 0 -0.417601 -1.379541 -1.787637 7 1 0 -2.235921 -0.002636 1.438376 8 8 0 -1.746256 -1.153950 -0.211976 9 8 0 -1.746890 1.153294 -0.208943 10 6 0 2.072115 0.703810 -0.676903 11 6 0 2.073267 -0.700818 -0.677938 12 6 0 1.135760 -1.359950 0.106417 13 6 0 0.709529 -0.777190 1.434580 14 6 0 0.708850 0.774528 1.435930 15 6 0 1.132993 1.360016 0.108191 16 1 0 2.656622 1.248739 -1.413355 17 1 0 2.658628 -1.243632 -1.415304 18 1 0 1.001150 -2.435349 0.003522 19 1 0 -0.275526 -1.172072 1.722255 20 1 0 -0.276177 1.167989 1.725586 21 1 0 0.997228 2.435492 0.007476 22 1 0 1.411953 -1.143618 2.200134 23 1 0 1.412014 1.140260 2.201122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278327 0.000000 3 C 2.278174 1.392108 0.000000 4 H 1.098522 3.038545 3.038265 0.000000 5 H 3.215361 1.075198 2.236352 3.809580 0.000000 6 H 3.215733 2.236673 1.075127 3.810268 2.762729 7 H 1.097046 2.972951 2.972882 1.826651 3.950908 8 O 1.432697 2.273259 1.398300 2.072670 3.266731 9 O 1.432613 1.398512 2.273156 2.072650 2.073297 10 C 4.627021 2.780743 3.112979 5.612416 2.810283 11 C 4.627546 3.113230 2.781999 5.613026 3.432588 12 C 3.780660 2.965185 2.237764 4.778737 3.677101 13 C 3.368109 3.173265 2.812949 4.441864 4.038253 14 C 3.367854 2.811926 3.173376 4.441578 3.466683 15 C 3.778850 2.234831 2.963564 4.776770 2.448455 16 H 5.484719 3.416107 3.891294 6.402995 3.101441 17 H 5.485489 3.891873 3.417566 6.403919 4.063487 18 H 4.183763 3.698933 2.627323 5.069821 4.449522 19 H 2.774007 3.329987 2.798854 3.761829 4.341737 20 H 2.774442 2.799040 3.330861 3.762188 3.520061 21 H 4.181732 2.624336 3.697206 5.067501 2.515436 22 H 4.373875 4.249763 3.858288 5.425842 5.061632 23 H 4.374090 3.856873 4.249726 5.426059 4.393459 6 7 8 9 10 6 H 0.000000 7 H 3.950862 0.000000 8 O 2.073384 2.070980 0.000000 9 O 3.267191 2.070986 2.307246 0.000000 10 C 3.431147 4.851046 4.271696 3.873735 0.000000 11 C 2.810075 4.851324 3.874430 4.272153 1.404629 12 C 2.449643 3.871001 2.906858 3.837384 2.397803 13 C 3.466400 3.045591 2.980600 3.530146 2.916910 14 C 4.037362 3.045598 3.530180 2.979888 2.515463 15 C 3.674735 3.869857 3.835702 2.904658 1.388858 16 H 4.061871 5.799594 5.157671 4.566250 1.086719 17 H 3.101659 5.800014 4.567170 5.158406 2.163739 18 H 2.517108 4.295990 3.039188 4.524955 3.385891 19 H 3.518888 2.300286 2.429943 3.361809 3.845298 20 H 4.341963 2.300750 3.362540 2.430147 3.391443 21 H 4.447319 4.294787 4.523158 3.036619 2.149994 22 H 4.393773 3.897320 3.973999 4.588872 3.482262 23 H 5.060344 3.898130 4.589238 3.973318 2.984836 11 12 13 14 15 11 C 0.000000 12 C 1.388736 0.000000 13 C 2.515620 1.511721 0.000000 14 C 2.916628 2.550658 1.551719 0.000000 15 C 2.397739 2.719968 2.550741 1.511815 0.000000 16 H 2.163773 3.380531 4.000786 3.483837 2.156138 17 H 1.086739 2.155990 3.484019 4.000517 3.380471 18 H 2.149981 1.088664 2.209629 3.527115 3.799096 19 H 3.391141 2.153593 1.099556 2.200052 3.316715 20 H 3.845680 3.317491 2.200005 1.099541 2.153741 21 H 3.385866 3.799258 3.527141 2.209626 1.088680 22 H 2.986086 2.122907 1.101700 2.181203 3.274482 23 H 3.480777 3.273401 2.181212 1.101688 2.122853 16 17 18 19 20 16 H 0.000000 17 H 2.492372 0.000000 18 H 4.280260 2.486059 0.000000 19 H 4.928476 4.296354 2.485924 0.000000 20 H 4.296601 4.928913 4.192983 2.340063 0.000000 21 H 2.486107 4.280245 4.870843 4.192242 2.485966 22 H 4.508866 3.825649 2.581169 1.754071 2.901466 23 H 3.824298 4.507274 4.217016 2.902410 1.754107 21 22 23 21 H 0.000000 22 H 4.217793 0.000000 23 H 2.581038 2.283878 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 -2.373032 -0.000912 0.384021 2 6 0 -0.697809 0.697008 -0.993408 3 6 0 -0.697974 -0.695099 -0.995240 4 1 0 -3.438666 -0.000794 0.117235 5 1 0 -0.438764 1.383037 -1.779735 6 1 0 -0.437132 -1.379690 -1.782128 7 1 0 -2.209963 -0.002255 1.468879 8 8 0 -1.743570 -1.153797 -0.188041 9 8 0 -1.743938 1.153447 -0.185254 10 6 0 2.068096 0.703538 -0.706599 11 6 0 2.069098 -0.701091 -0.707495 12 6 0 1.142603 -1.360045 0.089984 13 6 0 0.735070 -0.777099 1.423921 14 6 0 0.734560 0.774620 1.425110 15 6 0 1.140124 1.359921 0.091496 16 1 0 2.642286 1.248328 -1.451225 17 1 0 2.644023 -1.244043 -1.452926 18 1 0 1.006461 -2.435442 -0.010897 19 1 0 -0.245899 -1.171852 1.725407 20 1 0 -0.246276 1.168209 1.728488 21 1 0 1.003066 2.435399 -0.007427 22 1 0 1.448110 -1.143512 2.179605 23 1 0 1.448406 1.140366 2.180339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070944 1.0595786 0.9902534 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3910819599 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= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000058 -0.006062 0.000046 Ang= 0.69 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. 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) = -500.504730390 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007015605 0.000012736 -0.007670460 2 6 0.000589509 0.009541110 0.008786648 3 6 0.000625015 -0.009556681 0.008813207 4 1 -0.000488172 -0.000006292 0.003704383 5 1 -0.001421816 -0.002889904 -0.004094860 6 1 -0.001435083 0.002885518 -0.004106532 7 1 -0.003882694 -0.000002317 0.000273910 8 8 -0.003957884 0.005660165 -0.001328557 9 8 -0.003949790 -0.005662583 -0.001342056 10 6 0.008225695 -0.005926507 0.001094088 11 6 0.008201512 0.005952009 0.001084832 12 6 -0.008491217 0.000398060 -0.003604143 13 6 0.000180088 -0.002805044 0.004862610 14 6 0.000186537 0.002799158 0.004871967 15 6 -0.008461126 -0.000401306 -0.003597366 16 1 -0.000663853 0.000149867 -0.000996508 17 1 -0.000665351 -0.000149613 -0.000988879 18 1 0.002406632 -0.000082508 0.000488929 19 1 0.003361636 -0.000511961 -0.001850650 20 1 0.003358239 0.000517774 -0.001855156 21 1 0.002402353 0.000078071 0.000492482 22 1 -0.001567662 0.000609414 -0.001517020 23 1 -0.001568174 -0.000609165 -0.001520869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556681 RMS 0.004037181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005634920 RMS 0.001387140 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 --- -0.04197 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01360 0.01372 0.01482 0.01571 Eigenvalues --- 0.01813 0.01955 0.02288 0.02333 0.02501 Eigenvalues --- 0.02863 0.03066 0.03283 0.03286 0.03657 Eigenvalues --- 0.04078 0.04252 0.04688 0.04963 0.05228 Eigenvalues --- 0.05242 0.05359 0.05577 0.06134 0.06361 Eigenvalues --- 0.08171 0.08345 0.08766 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12664 0.15412 0.16198 Eigenvalues --- 0.16875 0.18780 0.22947 0.23773 0.25404 Eigenvalues --- 0.25929 0.27433 0.28216 0.29686 0.30201 Eigenvalues --- 0.30817 0.31890 0.33144 0.33765 0.34970 Eigenvalues --- 0.34993 0.35868 0.35958 0.38578 0.38715 Eigenvalues --- 0.40528 0.40839 0.43120 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55688 0.55585 -0.18163 0.18153 0.14245 D35 R5 D15 D19 D58 1 -0.14220 -0.13467 -0.11329 0.11319 -0.11046 RFO step: Lambda0=7.091293699D-04 Lambda=-3.62697790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02712686 RMS(Int)= 0.00035445 Iteration 2 RMS(Cart)= 0.00034829 RMS(Int)= 0.00016654 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 -0.00048 0.00000 0.00040 0.00040 2.07631 R2 2.07312 -0.00053 0.00000 0.00220 0.00206 2.07518 R3 2.70741 -0.00388 0.00000 -0.01452 -0.01463 2.69278 R4 2.70725 -0.00388 0.00000 -0.01443 -0.01453 2.69271 R5 2.63070 0.00235 0.00000 -0.00765 -0.00724 2.62346 R6 2.03183 0.00078 0.00000 0.00253 0.00253 2.03436 R7 2.64280 -0.00210 0.00000 -0.01151 -0.01151 2.63130 R8 4.22322 0.00087 0.00000 0.12590 0.12604 4.34926 R9 2.03169 0.00079 0.00000 0.00265 0.00265 2.03434 R10 2.64240 -0.00210 0.00000 -0.01122 -0.01121 2.63119 R11 4.22876 0.00085 0.00000 0.12292 0.12306 4.35182 R12 4.34691 0.00151 0.00000 0.07118 0.07118 4.41809 R13 4.34779 0.00151 0.00000 0.07130 0.07129 4.41908 R14 2.65436 -0.00455 0.00000 0.00326 0.00300 2.65736 R15 2.62456 0.00563 0.00000 -0.00451 -0.00464 2.61992 R16 2.05360 0.00039 0.00000 0.00141 0.00141 2.05501 R17 2.62433 0.00563 0.00000 -0.00432 -0.00444 2.61989 R18 2.05364 0.00039 0.00000 0.00138 0.00138 2.05502 R19 2.85674 0.00117 0.00000 0.00494 0.00498 2.86172 R20 2.05728 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R21 2.93232 0.00126 0.00000 0.01152 0.01145 2.94378 R22 2.07786 -0.00234 0.00000 -0.00874 -0.00874 2.06912 R23 2.08191 -0.00226 0.00000 -0.00714 -0.00714 2.07477 R24 2.85692 0.00117 0.00000 0.00481 0.00485 2.86176 R25 2.07783 -0.00234 0.00000 -0.00871 -0.00871 2.06912 R26 2.08189 -0.00226 0.00000 -0.00712 -0.00712 2.07477 R27 2.05731 -0.00027 0.00000 -0.00063 -0.00063 2.05668 A1 1.96530 -0.00219 0.00000 -0.04361 -0.04358 1.92173 A2 1.90638 0.00050 0.00000 0.01038 0.01031 1.91668 A3 1.90645 0.00050 0.00000 0.01034 0.01026 1.91671 A4 1.90558 -0.00011 0.00000 0.01104 0.01109 1.91667 A5 1.90569 -0.00011 0.00000 0.01097 0.01102 1.91671 A6 1.87214 0.00158 0.00000 0.00300 0.00267 1.87481 A7 2.26155 -0.00235 0.00000 -0.03712 -0.03694 2.22461 A8 1.90397 -0.00094 0.00000 -0.00057 -0.00079 1.90319 A9 1.87273 -0.00033 0.00000 -0.00670 -0.00669 1.86603 A10 1.97642 0.00166 0.00000 0.02288 0.02243 1.99885 A11 1.53841 0.00138 0.00000 0.00748 0.00696 1.54537 A12 1.81094 0.00228 0.00000 0.03079 0.03072 1.84166 A13 2.26229 -0.00235 0.00000 -0.03763 -0.03745 2.22484 A14 1.90431 -0.00094 0.00000 -0.00080 -0.00105 1.90327 A15 1.87173 -0.00033 0.00000 -0.00612 -0.00610 1.86563 A16 1.97691 0.00166 0.00000 0.02262 0.02212 1.99904 A17 1.53697 0.00138 0.00000 0.00847 0.00797 1.54494 A18 1.81070 0.00228 0.00000 0.03106 0.03099 1.84169 A19 1.81092 -0.00016 0.00000 -0.00359 -0.00358 1.80734 A20 1.81092 -0.00016 0.00000 -0.00346 -0.00345 1.80747 A21 1.06710 -0.00022 0.00000 -0.00697 -0.00707 1.06003 A22 1.87031 0.00010 0.00000 -0.00280 -0.00295 1.86736 A23 1.87038 0.00011 0.00000 -0.00284 -0.00300 1.86738 A24 2.06400 -0.00014 0.00000 0.00340 0.00328 2.06728 A25 2.09498 0.00001 0.00000 -0.00326 -0.00353 2.09145 A26 2.10581 -0.00009 0.00000 -0.00660 -0.00681 2.09900 A27 2.06424 -0.00013 0.00000 0.00326 0.00314 2.06738 A28 2.09489 0.00001 0.00000 -0.00318 -0.00345 2.09144 A29 2.10572 -0.00009 0.00000 -0.00656 -0.00677 2.09895 A30 1.70041 0.00290 0.00000 0.02333 0.02321 1.72362 A31 1.66253 -0.00129 0.00000 -0.02489 -0.02486 1.63767 A32 1.71705 0.00019 0.00000 0.01679 0.01702 1.73406 A33 2.09855 -0.00032 0.00000 0.00054 0.00078 2.09932 A34 2.09316 -0.00068 0.00000 -0.01200 -0.01245 2.08072 A35 2.01415 0.00022 0.00000 0.00486 0.00496 2.01911 A36 1.96750 -0.00038 0.00000 -0.00016 -0.00034 1.96716 A37 1.92198 0.00002 0.00000 -0.00782 -0.00758 1.91440 A38 1.87814 0.00005 0.00000 -0.00056 -0.00059 1.87755 A39 1.93747 0.00029 0.00000 0.01060 0.01047 1.94793 A40 1.90951 0.00016 0.00000 -0.00216 -0.00200 1.90751 A41 1.84413 -0.00013 0.00000 -0.00023 -0.00029 1.84383 A42 1.96751 -0.00038 0.00000 -0.00014 -0.00032 1.96719 A43 1.93742 0.00029 0.00000 0.01059 0.01046 1.94787 A44 1.90954 0.00016 0.00000 -0.00218 -0.00202 1.90751 A45 1.92209 0.00002 0.00000 -0.00779 -0.00754 1.91454 A46 1.87797 0.00004 0.00000 -0.00056 -0.00059 1.87738 A47 1.84421 -0.00013 0.00000 -0.00026 -0.00032 1.84389 A48 1.70151 0.00290 0.00000 0.02273 0.02260 1.72411 A49 1.66370 -0.00130 0.00000 -0.02540 -0.02537 1.63833 A50 1.71670 0.00019 0.00000 0.01667 0.01690 1.73360 A51 2.09807 -0.00032 0.00000 0.00078 0.00101 2.09908 A52 2.09298 -0.00069 0.00000 -0.01185 -0.01228 2.08070 A53 2.01400 0.00021 0.00000 0.00496 0.00506 2.01906 A54 2.15152 0.00003 0.00000 0.00473 0.00453 2.15605 A55 2.15091 0.00004 0.00000 0.00480 0.00460 2.15551 D1 2.59062 0.00014 0.00000 0.00414 0.00418 2.59480 D2 -2.59038 -0.00014 0.00000 -0.00417 -0.00422 -2.59459 D3 0.47003 0.00103 0.00000 0.01214 0.01218 0.48221 D4 1.57221 0.00075 0.00000 0.00382 0.00379 1.57600 D5 -1.57179 -0.00075 0.00000 -0.00396 -0.00393 -1.57572 D6 -0.46961 -0.00103 0.00000 -0.01228 -0.01233 -0.48194 D7 2.14228 0.00276 0.00000 0.06247 0.06253 2.20481 D8 -1.98496 0.00030 0.00000 0.02220 0.02222 -1.96274 D9 0.07799 0.00100 0.00000 0.04287 0.04304 0.12103 D10 -2.14251 -0.00276 0.00000 -0.06227 -0.06233 -2.20483 D11 1.98462 -0.00030 0.00000 -0.02193 -0.02194 1.96268 D12 -0.07826 -0.00100 0.00000 -0.04264 -0.04281 -0.12107 D13 0.00272 -0.00001 0.00000 -0.00186 -0.00184 0.00088 D14 -2.54642 0.00247 0.00000 0.01823 0.01810 -2.52832 D15 1.78607 0.00044 0.00000 -0.01435 -0.01430 1.77177 D16 2.54869 -0.00248 0.00000 -0.01970 -0.01956 2.52913 D17 -0.00045 0.00000 0.00000 0.00039 0.00039 -0.00006 D18 -1.95114 -0.00204 0.00000 -0.03219 -0.03202 -1.98316 D19 -1.78319 -0.00044 0.00000 0.01240 0.01236 -1.77082 D20 1.95086 0.00204 0.00000 0.03249 0.03230 1.98317 D21 0.00017 0.00000 0.00000 -0.00009 -0.00010 0.00007 D22 0.04935 0.00056 0.00000 0.02636 0.02638 0.07573 D23 2.70097 -0.00280 0.00000 -0.00928 -0.00979 2.69118 D24 -1.94249 0.00022 0.00000 0.01919 0.01913 -1.92336 D25 0.99927 -0.00105 0.00000 -0.01178 -0.01165 0.98762 D26 -1.12067 -0.00099 0.00000 -0.01153 -0.01129 -1.13196 D27 3.12606 -0.00097 0.00000 -0.01422 -0.01389 3.11217 D28 -1.28911 0.00102 0.00000 0.02666 0.02670 -1.26240 D29 2.87414 0.00107 0.00000 0.02692 0.02705 2.90120 D30 0.83769 0.00110 0.00000 0.02422 0.02446 0.86215 D31 3.01337 -0.00120 0.00000 -0.00103 -0.00112 3.01225 D32 0.89343 -0.00114 0.00000 -0.00078 -0.00076 0.89267 D33 -1.14302 -0.00112 0.00000 -0.00347 -0.00336 -1.14638 D34 -0.04864 -0.00056 0.00000 -0.02697 -0.02700 -0.07563 D35 -2.70296 0.00280 0.00000 0.01050 0.01105 -2.69191 D36 1.94209 -0.00022 0.00000 -0.01910 -0.01904 1.92304 D37 -0.99945 0.00105 0.00000 0.01193 0.01181 -0.98764 D38 1.12053 0.00100 0.00000 0.01166 0.01143 1.13196 D39 -3.12623 0.00098 0.00000 0.01437 0.01403 -3.11220 D40 1.28894 -0.00102 0.00000 -0.02652 -0.02655 1.26239 D41 -2.87427 -0.00107 0.00000 -0.02679 -0.02693 -2.90119 D42 -0.83784 -0.00109 0.00000 -0.02408 -0.02433 -0.86217 D43 -3.01340 0.00120 0.00000 0.00111 0.00121 -3.01220 D44 -0.89343 0.00114 0.00000 0.00084 0.00083 -0.89260 D45 1.14300 0.00113 0.00000 0.00355 0.00343 1.14643 D46 1.23259 0.00049 0.00000 0.02929 0.02929 1.26188 D47 -0.48335 0.00063 0.00000 0.03258 0.03256 -0.45079 D48 -1.23178 -0.00049 0.00000 -0.02933 -0.02933 -1.26111 D49 0.48415 -0.00062 0.00000 -0.03283 -0.03282 0.45133 D50 -0.00043 0.00000 0.00000 0.00033 0.00032 -0.00010 D51 2.93795 -0.00116 0.00000 -0.03585 -0.03602 2.90193 D52 -2.93849 0.00116 0.00000 0.03639 0.03655 -2.90193 D53 -0.00011 0.00000 0.00000 0.00021 0.00021 0.00010 D54 -1.14833 0.00143 0.00000 0.00865 0.00877 -1.13956 D55 0.60835 0.00161 0.00000 -0.00717 -0.00705 0.60130 D56 -2.96648 -0.00042 0.00000 -0.02206 -0.02177 -2.98825 D57 1.78841 0.00027 0.00000 -0.02722 -0.02721 1.76120 D58 -2.73809 0.00045 0.00000 -0.04305 -0.04303 -2.78112 D59 -0.02973 -0.00158 0.00000 -0.05794 -0.05775 -0.08749 D60 1.14761 -0.00142 0.00000 -0.00841 -0.00853 1.13908 D61 -0.60713 -0.00161 0.00000 0.00649 0.00638 -0.60076 D62 2.96553 0.00042 0.00000 0.02278 0.02248 2.98801 D63 -1.78946 -0.00027 0.00000 0.02758 0.02756 -1.76190 D64 2.73898 -0.00045 0.00000 0.04248 0.04247 2.78145 D65 0.02846 0.00158 0.00000 0.05877 0.05858 0.08704 D66 -1.20043 -0.00110 0.00000 -0.01948 -0.01927 -1.21970 D67 0.97376 -0.00098 0.00000 -0.01167 -0.01160 0.96216 D68 2.97569 -0.00110 0.00000 -0.01630 -0.01616 2.95953 D69 0.57567 0.00145 0.00000 -0.00719 -0.00708 0.56859 D70 2.74986 0.00157 0.00000 0.00061 0.00060 2.75045 D71 -1.53140 0.00145 0.00000 -0.00402 -0.00397 -1.53536 D72 -2.97840 -0.00070 0.00000 -0.02672 -0.02672 -3.00512 D73 -0.80421 -0.00058 0.00000 -0.01892 -0.01905 -0.82326 D74 1.19772 -0.00070 0.00000 -0.02355 -0.02361 1.17411 D75 0.00121 0.00000 0.00000 -0.00042 -0.00042 0.00078 D76 2.16699 -0.00003 0.00000 -0.00267 -0.00259 2.16440 D77 -2.08762 0.00008 0.00000 0.00186 0.00191 -2.08571 D78 -2.16447 0.00003 0.00000 0.00188 0.00179 -2.16268 D79 0.00131 0.00000 0.00000 -0.00037 -0.00037 0.00094 D80 2.02989 0.00010 0.00000 0.00416 0.00412 2.03401 D81 2.09023 -0.00008 0.00000 -0.00270 -0.00275 2.08748 D82 -2.02717 -0.00011 0.00000 -0.00495 -0.00491 -2.03209 D83 0.00140 0.00000 0.00000 -0.00042 -0.00042 0.00098 D84 -1.74894 -0.00022 0.00000 -0.02809 -0.02813 -1.77707 D85 0.44243 -0.00048 0.00000 -0.02636 -0.02658 0.41584 D86 2.51083 -0.00021 0.00000 -0.02349 -0.02359 2.48723 D87 1.20023 0.00110 0.00000 0.01931 0.01911 1.21934 D88 -0.57777 -0.00145 0.00000 0.00799 0.00788 -0.56989 D89 2.97837 0.00070 0.00000 0.02620 0.02620 3.00457 D90 -0.97398 0.00098 0.00000 0.01148 0.01140 -0.96257 D91 -2.75198 -0.00157 0.00000 0.00016 0.00018 -2.75180 D92 0.80416 0.00058 0.00000 0.01837 0.01850 0.82266 D93 -2.97597 0.00109 0.00000 0.01613 0.01598 -2.95999 D94 1.52921 -0.00145 0.00000 0.00481 0.00476 1.53396 D95 -1.19783 0.00070 0.00000 0.02301 0.02308 -1.17476 D96 -0.44428 0.00048 0.00000 0.02695 0.02717 -0.41710 D97 1.74714 0.00022 0.00000 0.02873 0.02876 1.77590 D98 -2.51273 0.00021 0.00000 0.02412 0.02423 -2.48850 Item Value Threshold Converged? Maximum Force 0.005635 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.116694 0.001800 NO RMS Displacement 0.027085 0.001200 NO Predicted change in Energy=-1.617359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414150 -0.001319 0.344010 2 6 0 -0.730949 0.694893 -1.001758 3 6 0 -0.730573 -0.693382 -1.003374 4 1 0 -3.488402 -0.001411 0.113355 5 1 0 -0.453728 1.350675 -1.809240 6 1 0 -0.452339 -1.347328 -1.811984 7 1 0 -2.261536 -0.002549 1.431490 8 8 0 -1.796302 -1.149011 -0.231812 9 8 0 -1.797045 1.148058 -0.229150 10 6 0 2.110748 0.704675 -0.657662 11 6 0 2.111712 -0.701540 -0.658845 12 6 0 1.169045 -1.363343 0.112813 13 6 0 0.719819 -0.780122 1.436189 14 6 0 0.719258 0.777656 1.437679 15 6 0 1.167032 1.363774 0.115064 16 1 0 2.677565 1.246655 -1.411027 17 1 0 2.679350 -1.241470 -1.413067 18 1 0 1.062376 -2.441751 0.012046 19 1 0 -0.262368 -1.183949 1.702843 20 1 0 -0.262989 1.180205 1.706037 21 1 0 1.058980 2.442233 0.016317 22 1 0 1.409199 -1.143352 2.209658 23 1 0 1.409133 1.139905 2.211163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264723 0.000000 3 C 2.264692 1.388275 0.000000 4 H 1.098735 3.054810 3.054755 0.000000 5 H 3.210550 1.076536 2.214549 3.838458 0.000000 6 H 3.210725 2.214668 1.076526 3.838763 2.698004 7 H 1.098137 2.958009 2.957983 1.800745 3.949901 8 O 1.424958 2.264458 1.392366 2.073482 3.246415 9 O 1.424921 1.392422 2.264439 2.073471 2.083803 10 C 4.687908 2.862471 3.185464 5.695920 2.884438 11 C 4.688226 3.185645 2.863101 5.696293 3.480872 12 C 3.840293 3.014727 2.302883 4.852492 3.700482 13 C 3.408981 3.197496 2.839477 4.479443 4.055899 14 C 3.408983 2.839156 3.197609 4.479418 3.499533 15 C 3.839370 2.301527 3.013917 4.851474 2.515945 16 H 5.528396 3.477055 3.942756 6.473064 3.158225 17 H 5.528928 3.943199 3.477905 6.473707 4.085627 18 H 4.260534 3.752646 2.702321 5.164795 4.471929 19 H 2.806280 3.326331 2.789889 3.785785 4.335396 20 H 2.806887 2.790461 3.327142 3.786311 3.524573 21 H 4.259221 2.700651 3.751579 5.163284 2.610065 22 H 4.404870 4.274642 3.886473 5.448395 5.083522 23 H 4.405241 3.885981 4.274638 5.448785 4.436024 6 7 8 9 10 6 H 0.000000 7 H 3.949904 0.000000 8 O 2.083868 2.073015 0.000000 9 O 3.246621 2.073011 2.297070 0.000000 10 C 3.480315 4.897099 4.345404 3.956141 0.000000 11 C 2.884637 4.897283 3.956660 4.345576 1.406216 12 C 2.516742 3.919127 2.992990 3.901508 2.399403 13 C 3.499472 3.081090 3.041245 3.581318 2.919506 14 C 4.055676 3.081216 3.581521 3.040937 2.516351 15 C 3.699453 3.918532 3.900738 2.991783 1.386404 16 H 4.084827 5.833963 5.210110 4.629112 1.087467 17 H 3.158769 5.834277 4.629835 5.210529 2.163661 18 H 2.611362 4.360380 3.146853 4.595780 3.383429 19 H 3.523746 2.337950 2.469224 3.395009 3.843249 20 H 4.335983 2.338477 3.395815 2.469679 3.383464 21 H 4.470742 4.359529 4.594696 3.145158 2.139992 22 H 4.436275 3.921896 4.029397 4.634473 3.482657 23 H 5.083022 3.922614 4.634876 4.029239 2.985271 11 12 13 14 15 11 C 0.000000 12 C 1.386384 0.000000 13 C 2.516487 1.514356 0.000000 14 C 2.919309 2.557627 1.557779 0.000000 15 C 2.399350 2.727119 2.557667 1.514380 0.000000 16 H 2.163662 3.377841 4.005900 3.488560 2.150437 17 H 1.087469 2.150392 3.488677 4.005694 3.377808 18 H 2.139985 1.088346 2.215071 3.537618 3.808358 19 H 3.383274 2.146933 1.094930 2.209479 3.324924 20 H 3.843545 3.325466 2.209437 1.094929 2.147057 21 H 3.383400 3.808389 3.537603 2.215061 1.088347 22 H 2.986140 2.121987 1.097923 2.182256 3.275919 23 H 3.481592 3.275204 2.182256 1.097920 2.121876 16 17 18 19 20 16 H 0.000000 17 H 2.488127 0.000000 18 H 4.270634 2.467028 0.000000 19 H 4.924147 4.285546 2.489137 0.000000 20 H 4.285716 4.924498 4.212454 2.364157 0.000000 21 H 2.467090 4.270644 4.883987 4.211832 2.489070 22 H 4.519983 3.840189 2.575971 1.747182 2.906675 23 H 3.839346 4.518787 4.217181 2.907336 1.747217 21 22 23 21 H 0.000000 22 H 4.217797 0.000000 23 H 2.576046 2.283257 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 -2.393299 -0.000404 0.406938 2 6 0 -0.745894 0.694567 -0.983040 3 6 0 -0.745943 -0.693708 -0.983881 4 1 0 -3.473247 -0.000313 0.204624 5 1 0 -0.489830 1.349818 -1.797907 6 1 0 -0.489259 -1.348186 -1.799161 7 1 0 -2.212127 -0.001072 1.490026 8 8 0 -1.791130 -1.148596 -0.184292 9 8 0 -1.791169 1.148474 -0.182909 10 6 0 2.103875 0.703716 -0.713829 11 6 0 2.104420 -0.702500 -0.714242 12 6 0 1.182198 -1.363598 0.082322 13 6 0 0.768104 -0.779509 1.416729 14 6 0 0.768013 0.778270 1.417353 15 6 0 1.180997 1.363520 0.083084 16 1 0 2.650825 1.245111 -1.482152 17 1 0 2.651870 -1.243016 -1.482832 18 1 0 1.072617 -2.442032 -0.014994 19 1 0 -0.206839 -1.182902 1.709358 20 1 0 -0.206723 1.181254 1.711232 21 1 0 1.070682 2.441954 -0.013396 22 1 0 1.477494 -1.142508 2.171999 23 1 0 1.478098 1.140750 2.172214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111009 1.0260026 0.9603396 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3395419743 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= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000236 -0.005021 0.000080 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.506452211 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120506 -0.000001739 -0.000634142 2 6 0.000479605 0.001295209 0.001058829 3 6 0.000474641 -0.001300325 0.001060875 4 1 -0.000046466 -0.000001536 0.000215141 5 1 -0.000247063 -0.000350894 -0.000520693 6 1 -0.000252001 0.000351409 -0.000514731 7 1 -0.000234918 -0.000000392 0.000348896 8 8 -0.001310572 0.000041823 -0.000325689 9 8 -0.001320015 -0.000042944 -0.000329299 10 6 0.001282035 -0.000223165 0.000006595 11 6 0.001263708 0.000220501 0.000021354 12 6 -0.000911941 -0.000057281 -0.000522780 13 6 0.000445681 0.000044613 0.000428661 14 6 0.000446058 -0.000049612 0.000438448 15 6 -0.000919715 0.000072412 -0.000514188 16 1 -0.000000281 -0.000008814 -0.000050549 17 1 -0.000001608 0.000008626 -0.000051768 18 1 0.000275824 -0.000079501 0.000316071 19 1 0.000208570 -0.000217508 -0.000412002 20 1 0.000210823 0.000219929 -0.000419504 21 1 0.000282267 0.000080762 0.000320570 22 1 -0.000000086 0.000010064 0.000038728 23 1 -0.000004041 -0.000011634 0.000041179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320015 RMS 0.000518476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971918 RMS 0.000240226 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00744 0.01372 0.01416 0.01481 0.01525 Eigenvalues --- 0.01766 0.01954 0.02287 0.02330 0.02500 Eigenvalues --- 0.02858 0.03065 0.03279 0.03284 0.03657 Eigenvalues --- 0.04036 0.04248 0.04685 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05422 0.06137 0.06359 Eigenvalues --- 0.08162 0.08288 0.08770 0.09301 0.11108 Eigenvalues --- 0.11643 0.12038 0.12653 0.15404 0.16189 Eigenvalues --- 0.16866 0.18769 0.22901 0.23766 0.25390 Eigenvalues --- 0.25895 0.27431 0.28197 0.29664 0.30201 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34970 Eigenvalues --- 0.34993 0.35868 0.35957 0.38578 0.38714 Eigenvalues --- 0.40520 0.40822 0.43033 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 0.55892 0.55831 0.17876 -0.17866 0.14472 D35 R5 D19 D15 D61 1 -0.14471 -0.13278 0.11093 -0.11076 0.10565 RFO step: Lambda0=2.349483320D-06 Lambda=-2.08638902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849905 RMS(Int)= 0.00008610 Iteration 2 RMS(Cart)= 0.00007858 RMS(Int)= 0.00004927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07631 0.00000 0.00000 -0.00095 -0.00095 2.07536 R2 2.07518 0.00025 0.00000 0.00180 0.00184 2.07702 R3 2.69278 -0.00014 0.00000 0.00071 0.00068 2.69346 R4 2.69271 -0.00014 0.00000 0.00083 0.00080 2.69351 R5 2.62346 0.00083 0.00000 0.00189 0.00197 2.62543 R6 2.03436 0.00011 0.00000 0.00050 0.00050 2.03485 R7 2.63130 0.00052 0.00000 0.00083 0.00090 2.63220 R8 4.34926 0.00063 0.00000 0.02360 0.02363 4.37288 R9 2.03434 0.00011 0.00000 0.00056 0.00056 2.03490 R10 2.63119 0.00052 0.00000 0.00111 0.00118 2.63237 R11 4.35182 0.00062 0.00000 0.02008 0.02011 4.37192 R12 4.41809 0.00049 0.00000 -0.00811 -0.00812 4.40996 R13 4.41908 0.00049 0.00000 -0.00913 -0.00914 4.40994 R14 2.65736 -0.00007 0.00000 0.00184 0.00184 2.65920 R15 2.61992 0.00097 0.00000 0.00041 0.00041 2.62033 R16 2.05501 0.00003 0.00000 0.00010 0.00010 2.05512 R17 2.61989 0.00096 0.00000 0.00053 0.00054 2.62042 R18 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R19 2.86172 0.00008 0.00000 0.00081 0.00077 2.86249 R20 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R21 2.94378 -0.00003 0.00000 0.00035 0.00030 2.94407 R22 2.06912 0.00016 0.00000 -0.00017 -0.00023 2.06888 R23 2.07477 0.00002 0.00000 0.00012 0.00012 2.07490 R24 2.86176 0.00009 0.00000 0.00069 0.00065 2.86242 R25 2.06912 0.00016 0.00000 -0.00015 -0.00021 2.06891 R26 2.07477 0.00002 0.00000 0.00014 0.00014 2.07491 R27 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 A1 1.92173 0.00017 0.00000 -0.00299 -0.00307 1.91866 A2 1.91668 -0.00005 0.00000 -0.00017 -0.00013 1.91655 A3 1.91671 -0.00005 0.00000 -0.00025 -0.00021 1.91650 A4 1.91667 -0.00022 0.00000 0.00264 0.00276 1.91943 A5 1.91671 -0.00022 0.00000 0.00255 0.00268 1.91939 A6 1.87481 0.00037 0.00000 -0.00172 -0.00198 1.87283 A7 2.22461 -0.00023 0.00000 -0.00746 -0.00746 2.21715 A8 1.90319 -0.00016 0.00000 -0.00068 -0.00079 1.90239 A9 1.86603 -0.00010 0.00000 -0.00169 -0.00169 1.86434 A10 1.99885 0.00010 0.00000 -0.00052 -0.00056 1.99829 A11 1.54537 0.00013 0.00000 -0.00087 -0.00091 1.54446 A12 1.84166 0.00052 0.00000 0.01909 0.01913 1.86079 A13 2.22484 -0.00023 0.00000 -0.00795 -0.00795 2.21689 A14 1.90327 -0.00016 0.00000 -0.00093 -0.00106 1.90221 A15 1.86563 -0.00010 0.00000 -0.00102 -0.00102 1.86461 A16 1.99904 0.00010 0.00000 -0.00085 -0.00091 1.99812 A17 1.54494 0.00013 0.00000 0.00012 0.00008 1.54502 A18 1.84169 0.00052 0.00000 0.01920 0.01924 1.86093 A19 1.80734 0.00012 0.00000 0.01573 0.01568 1.82301 A20 1.80747 0.00013 0.00000 0.01557 0.01552 1.82299 A21 1.06003 -0.00017 0.00000 0.00499 0.00498 1.06501 A22 1.86736 -0.00004 0.00000 -0.00124 -0.00149 1.86587 A23 1.86738 -0.00004 0.00000 -0.00130 -0.00154 1.86584 A24 2.06728 -0.00011 0.00000 0.00033 0.00032 2.06760 A25 2.09145 0.00001 0.00000 -0.00060 -0.00060 2.09085 A26 2.09900 0.00007 0.00000 0.00005 0.00005 2.09905 A27 2.06738 -0.00010 0.00000 0.00012 0.00012 2.06750 A28 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09087 A29 2.09895 0.00007 0.00000 0.00015 0.00015 2.09910 A30 1.72362 0.00057 0.00000 0.00483 0.00485 1.72847 A31 1.63767 -0.00026 0.00000 -0.00321 -0.00324 1.63443 A32 1.73406 0.00001 0.00000 0.00590 0.00590 1.73996 A33 2.09932 -0.00011 0.00000 -0.00081 -0.00081 2.09851 A34 2.08072 -0.00004 0.00000 -0.00060 -0.00064 2.08008 A35 2.01911 0.00000 0.00000 -0.00191 -0.00190 2.01721 A36 1.96716 0.00007 0.00000 0.00048 0.00049 1.96765 A37 1.91440 0.00000 0.00000 -0.00497 -0.00500 1.90939 A38 1.87755 -0.00004 0.00000 0.00153 0.00155 1.87910 A39 1.94793 -0.00006 0.00000 0.00258 0.00258 1.95052 A40 1.90751 0.00000 0.00000 0.00003 0.00001 1.90752 A41 1.84383 0.00003 0.00000 0.00036 0.00038 1.84421 A42 1.96719 0.00007 0.00000 0.00043 0.00044 1.96763 A43 1.94787 -0.00006 0.00000 0.00265 0.00265 1.95052 A44 1.90751 0.00000 0.00000 0.00001 0.00000 1.90751 A45 1.91454 0.00000 0.00000 -0.00509 -0.00512 1.90942 A46 1.87738 -0.00004 0.00000 0.00175 0.00177 1.87914 A47 1.84389 0.00003 0.00000 0.00025 0.00027 1.84416 A48 1.72411 0.00057 0.00000 0.00410 0.00412 1.72824 A49 1.63833 -0.00026 0.00000 -0.00405 -0.00407 1.63426 A50 1.73360 0.00002 0.00000 0.00612 0.00612 1.73971 A51 2.09908 -0.00011 0.00000 -0.00043 -0.00044 2.09864 A52 2.08070 -0.00004 0.00000 -0.00053 -0.00056 2.08014 A53 2.01906 0.00000 0.00000 -0.00177 -0.00176 2.01730 A54 2.15605 0.00021 0.00000 -0.00275 -0.00278 2.15328 A55 2.15551 0.00020 0.00000 -0.00216 -0.00220 2.15331 D1 2.59480 0.00007 0.00000 -0.00493 -0.00502 2.58978 D2 -2.59459 -0.00007 0.00000 0.00484 0.00493 -2.58967 D3 0.48221 0.00016 0.00000 -0.00450 -0.00467 0.47754 D4 1.57600 0.00002 0.00000 0.00527 0.00528 1.58128 D5 -1.57572 -0.00002 0.00000 -0.00551 -0.00553 -1.58125 D6 -0.48194 -0.00016 0.00000 0.00426 0.00442 -0.47751 D7 2.20481 0.00037 0.00000 0.03914 0.03908 2.24390 D8 -1.96274 0.00041 0.00000 0.03701 0.03696 -1.92578 D9 0.12103 0.00024 0.00000 0.04055 0.04057 0.16160 D10 -2.20483 -0.00037 0.00000 -0.03902 -0.03896 -2.24379 D11 1.96268 -0.00041 0.00000 -0.03678 -0.03674 1.92594 D12 -0.12107 -0.00024 0.00000 -0.04038 -0.04040 -0.16147 D13 0.00088 0.00000 0.00000 -0.00173 -0.00173 -0.00085 D14 -2.52832 0.00047 0.00000 0.01522 0.01522 -2.51310 D15 1.77177 -0.00001 0.00000 -0.00614 -0.00615 1.76562 D16 2.52913 -0.00047 0.00000 -0.01667 -0.01667 2.51246 D17 -0.00006 0.00000 0.00000 0.00028 0.00028 0.00022 D18 -1.98316 -0.00048 0.00000 -0.02107 -0.02109 -2.00425 D19 -1.77082 0.00001 0.00000 0.00434 0.00435 -1.76647 D20 1.98317 0.00048 0.00000 0.02129 0.02130 2.00447 D21 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D22 0.07573 0.00013 0.00000 0.02507 0.02508 0.10081 D23 2.69118 -0.00039 0.00000 0.00956 0.00952 2.70070 D24 -1.92336 0.00005 0.00000 0.01767 0.01762 -1.90574 D25 0.98762 -0.00011 0.00000 -0.00180 -0.00181 0.98582 D26 -1.13196 -0.00004 0.00000 -0.00117 -0.00116 -1.13312 D27 3.11217 0.00001 0.00000 0.00056 0.00058 3.11276 D28 -1.26240 0.00010 0.00000 0.00683 0.00683 -1.25557 D29 2.90120 0.00017 0.00000 0.00747 0.00748 2.90868 D30 0.86215 0.00022 0.00000 0.00920 0.00922 0.87137 D31 3.01225 -0.00010 0.00000 0.00569 0.00566 3.01792 D32 0.89267 -0.00003 0.00000 0.00632 0.00631 0.89898 D33 -1.14638 0.00002 0.00000 0.00805 0.00805 -1.13833 D34 -0.07563 -0.00013 0.00000 -0.02552 -0.02552 -0.10116 D35 -2.69191 0.00039 0.00000 -0.00822 -0.00818 -2.70009 D36 1.92304 -0.00005 0.00000 -0.01740 -0.01735 1.90569 D37 -0.98764 0.00012 0.00000 0.00182 0.00182 -0.98582 D38 1.13196 0.00005 0.00000 0.00111 0.00110 1.13306 D39 -3.11220 -0.00001 0.00000 -0.00061 -0.00063 -3.11283 D40 1.26239 -0.00010 0.00000 -0.00683 -0.00683 1.25556 D41 -2.90119 -0.00017 0.00000 -0.00754 -0.00755 -2.90875 D42 -0.86217 -0.00022 0.00000 -0.00927 -0.00929 -0.87146 D43 -3.01220 0.00010 0.00000 -0.00574 -0.00572 -3.01791 D44 -0.89260 0.00003 0.00000 -0.00645 -0.00644 -0.89903 D45 1.14643 -0.00003 0.00000 -0.00817 -0.00817 1.13826 D46 1.26188 0.00019 0.00000 0.01806 0.01809 1.27997 D47 -0.45079 0.00014 0.00000 0.00757 0.00754 -0.44325 D48 -1.26111 -0.00019 0.00000 -0.01898 -0.01901 -1.28012 D49 0.45133 -0.00014 0.00000 -0.00823 -0.00819 0.44314 D50 -0.00010 0.00000 0.00000 0.00035 0.00035 0.00025 D51 2.90193 -0.00009 0.00000 -0.00107 -0.00107 2.90086 D52 -2.90193 0.00009 0.00000 0.00138 0.00138 -2.90056 D53 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D54 -1.13956 0.00022 0.00000 0.00162 0.00163 -1.13794 D55 0.60130 0.00024 0.00000 -0.00076 -0.00077 0.60053 D56 -2.98825 -0.00014 0.00000 -0.00807 -0.00806 -2.99632 D57 1.76120 0.00012 0.00000 0.00049 0.00050 1.76170 D58 -2.78112 0.00014 0.00000 -0.00189 -0.00190 -2.78301 D59 -0.08749 -0.00024 0.00000 -0.00919 -0.00919 -0.09668 D60 1.13908 -0.00022 0.00000 -0.00126 -0.00127 1.13781 D61 -0.60076 -0.00024 0.00000 -0.00023 -0.00022 -0.60098 D62 2.98801 0.00014 0.00000 0.00859 0.00859 2.99661 D63 -1.76190 -0.00012 0.00000 0.00027 0.00026 -1.76163 D64 2.78145 -0.00014 0.00000 0.00130 0.00131 2.78277 D65 0.08704 0.00024 0.00000 0.01012 0.01012 0.09716 D66 -1.21970 -0.00021 0.00000 -0.00290 -0.00291 -1.22261 D67 0.96216 -0.00024 0.00000 -0.00296 -0.00298 0.95918 D68 2.95953 -0.00023 0.00000 -0.00425 -0.00427 2.95526 D69 0.56859 0.00028 0.00000 0.00065 0.00065 0.56924 D70 2.75045 0.00025 0.00000 0.00059 0.00057 2.75102 D71 -1.53536 0.00026 0.00000 -0.00071 -0.00071 -1.53607 D72 -3.00512 -0.00010 0.00000 -0.00757 -0.00756 -3.01269 D73 -0.82326 -0.00013 0.00000 -0.00763 -0.00764 -0.83090 D74 1.17411 -0.00012 0.00000 -0.00892 -0.00892 1.16519 D75 0.00078 0.00000 0.00000 -0.00097 -0.00097 -0.00019 D76 2.16440 0.00001 0.00000 -0.00533 -0.00536 2.15904 D77 -2.08571 0.00000 0.00000 -0.00345 -0.00347 -2.08919 D78 -2.16268 -0.00001 0.00000 0.00326 0.00329 -2.15939 D79 0.00094 0.00000 0.00000 -0.00110 -0.00110 -0.00016 D80 2.03401 0.00000 0.00000 0.00077 0.00079 2.03480 D81 2.08748 -0.00001 0.00000 0.00128 0.00130 2.08878 D82 -2.03209 0.00000 0.00000 -0.00308 -0.00309 -2.03518 D83 0.00098 0.00000 0.00000 -0.00120 -0.00120 -0.00022 D84 -1.77707 -0.00016 0.00000 -0.00544 -0.00539 -1.78246 D85 0.41584 -0.00011 0.00000 -0.00665 -0.00661 0.40923 D86 2.48723 -0.00013 0.00000 -0.00502 -0.00499 2.48225 D87 1.21934 0.00021 0.00000 0.00331 0.00332 1.22266 D88 -0.56989 -0.00028 0.00000 0.00106 0.00106 -0.56883 D89 3.00457 0.00010 0.00000 0.00783 0.00783 3.01239 D90 -0.96257 0.00024 0.00000 0.00341 0.00343 -0.95914 D91 -2.75180 -0.00025 0.00000 0.00116 0.00117 -2.75063 D92 0.82266 0.00013 0.00000 0.00793 0.00794 0.83059 D93 -2.95999 0.00023 0.00000 0.00477 0.00478 -2.95521 D94 1.53396 -0.00026 0.00000 0.00252 0.00252 1.53648 D95 -1.17476 0.00012 0.00000 0.00929 0.00928 -1.16547 D96 -0.41710 0.00012 0.00000 0.00815 0.00812 -0.40899 D97 1.77590 0.00016 0.00000 0.00685 0.00680 1.78270 D98 -2.48850 0.00013 0.00000 0.00657 0.00654 -2.48197 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.042680 0.001800 NO RMS Displacement 0.008486 0.001200 NO Predicted change in Energy=-1.050390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424142 -0.001503 0.341897 2 6 0 -0.739200 0.695224 -1.000460 3 6 0 -0.738405 -0.694091 -1.001741 4 1 0 -3.502683 -0.001746 0.134853 5 1 0 -0.458247 1.344668 -1.812114 6 1 0 -0.457344 -1.341508 -1.815005 7 1 0 -2.250984 -0.002472 1.427284 8 8 0 -1.818620 -1.148657 -0.248792 9 8 0 -1.819630 1.147375 -0.246536 10 6 0 2.118104 0.705147 -0.654989 11 6 0 2.118754 -0.702042 -0.656377 12 6 0 1.174526 -1.364027 0.113724 13 6 0 0.724021 -0.780072 1.436809 14 6 0 0.723321 0.777863 1.438378 15 6 0 1.173540 1.364840 0.116578 16 1 0 2.685481 1.246571 -1.408412 17 1 0 2.686666 -1.241466 -1.410824 18 1 0 1.073932 -2.443529 0.017947 19 1 0 -0.258373 -1.186579 1.698063 20 1 0 -0.259488 1.182971 1.700295 21 1 0 1.071776 2.444399 0.022731 22 1 0 1.411012 -1.143312 2.212489 23 1 0 1.409820 1.140150 2.214947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264152 0.000000 3 C 2.264233 1.389316 0.000000 4 H 1.098234 3.067824 3.067967 0.000000 5 H 3.211959 1.076798 2.211726 3.856437 0.000000 6 H 3.211874 2.211607 1.076821 3.856293 2.686178 7 H 1.099113 2.943843 2.943874 1.799202 3.939847 8 O 1.425319 2.264961 1.392992 2.073320 3.242107 9 O 1.425345 1.392900 2.265034 2.073307 2.084064 10 C 4.703736 2.878130 3.199648 5.719860 2.895774 11 C 4.703745 3.199789 2.877968 5.719879 3.487934 12 C 3.854731 3.023949 2.313522 4.871606 3.702949 13 C 3.422855 3.202779 2.844752 4.490647 4.058052 14 C 3.422894 2.844947 3.202729 4.490666 3.504721 15 C 3.854994 2.314029 3.024131 4.871853 2.526457 16 H 5.543421 3.492684 3.956582 6.498718 3.171060 17 H 5.543456 3.956732 3.492575 6.498774 4.091406 18 H 4.278429 3.765152 2.717511 5.188581 4.477403 19 H 2.816762 3.324816 2.786022 3.791174 4.332263 20 H 2.816727 2.786054 3.324714 3.791105 3.521743 21 H 4.278522 2.717750 3.765158 5.188629 2.630026 22 H 4.417154 4.280965 3.892694 5.455652 5.087397 23 H 4.417120 3.892953 4.280933 5.455584 4.443953 6 7 8 9 10 6 H 0.000000 7 H 3.939873 0.000000 8 O 2.084055 2.076032 0.000000 9 O 3.241984 2.076026 2.296033 0.000000 10 C 3.488175 4.891371 4.370283 3.983484 0.000000 11 C 2.896139 4.891386 3.983529 4.370261 1.407190 12 C 2.526560 3.913233 3.022702 3.924525 2.400571 13 C 3.505016 3.074965 3.072805 3.608166 2.919754 14 C 4.058350 3.074986 3.608253 3.072795 2.516524 15 C 3.703393 3.913420 3.924816 3.022947 1.386619 16 H 4.091554 5.828376 5.231516 4.653581 1.087521 17 H 3.171462 5.828409 4.653658 5.231523 2.164221 18 H 2.630394 4.358905 3.180362 4.619225 3.384863 19 H 3.522108 2.333651 2.495206 3.415600 3.842281 20 H 4.332376 2.333638 3.415600 2.495087 3.380625 21 H 4.477563 4.358977 4.619325 3.180410 2.139884 22 H 4.444182 3.915134 4.060598 4.661662 3.484137 23 H 5.087774 3.915033 4.661702 4.060578 2.987880 11 12 13 14 15 11 C 0.000000 12 C 1.386668 0.000000 13 C 2.516505 1.514765 0.000000 14 C 2.919821 2.558513 1.557936 0.000000 15 C 2.400603 2.728869 2.558462 1.514726 0.000000 16 H 2.164215 3.378625 4.006231 3.489122 2.150709 17 H 1.087516 2.150776 3.489108 4.006291 3.378660 18 H 2.139893 1.088401 2.214203 3.538067 3.810948 19 H 3.380666 2.143553 1.094806 2.211378 3.325840 20 H 3.842293 3.325779 2.211391 1.094818 2.143550 21 H 3.384884 3.810898 3.538045 2.214230 1.088397 22 H 2.987644 2.123548 1.097988 2.182448 3.277204 23 H 3.484360 3.277408 2.182446 1.097994 2.123551 16 17 18 19 20 16 H 0.000000 17 H 2.488038 0.000000 18 H 4.271818 2.467236 0.000000 19 H 4.923076 4.282692 2.485508 0.000000 20 H 4.282633 4.923087 4.214238 2.369551 0.000000 21 H 2.467186 4.271832 4.887930 4.214265 2.485495 22 H 4.521807 3.842568 2.572975 1.747385 2.909382 23 H 3.842833 4.522018 4.216916 2.909245 1.747366 21 22 23 21 H 0.000000 22 H 4.216845 0.000000 23 H 2.573159 2.283463 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 -2.397812 0.000114 0.419869 2 6 0 -0.755717 0.694479 -0.975753 3 6 0 -0.755588 -0.694837 -0.975441 4 1 0 -3.482345 0.000158 0.246932 5 1 0 -0.500202 1.342852 -1.796617 6 1 0 -0.500599 -1.343326 -1.796408 7 1 0 -2.190520 0.000308 1.499257 8 8 0 -1.811731 -1.148012 -0.188281 9 8 0 -1.811636 1.148020 -0.188667 10 6 0 2.111063 0.703408 -0.720551 11 6 0 2.111036 -0.703782 -0.720320 12 6 0 1.191260 -1.364421 0.079938 13 6 0 0.782956 -0.778727 1.415888 14 6 0 0.783006 0.779210 1.415664 15 6 0 1.191591 1.364448 0.079644 16 1 0 2.654647 1.243690 -1.492117 17 1 0 2.654636 -1.244349 -1.491668 18 1 0 1.087210 -2.443983 -0.011363 19 1 0 -0.190896 -1.184455 1.708458 20 1 0 -0.190874 1.185096 1.707965 21 1 0 1.087405 2.443947 -0.012204 22 1 0 1.493897 -1.141408 2.169946 23 1 0 1.493811 1.142055 2.169781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107427 1.0157829 0.9512674 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9523254810 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000309 -0.001964 0.000078 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.506561879 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098652 -0.000001348 -0.000597006 2 6 -0.000248257 -0.000225187 0.000047266 3 6 -0.000297755 0.000227171 0.000033353 4 1 0.000075011 -0.000002155 -0.000028471 5 1 0.000041535 0.000005474 0.000036648 6 1 0.000056543 -0.000006907 0.000049296 7 1 0.000191440 0.000000899 -0.000123465 8 8 -0.000149058 0.000146040 0.000233454 9 8 -0.000161012 -0.000148809 0.000230619 10 6 -0.000026665 0.000054182 0.000015238 11 6 -0.000055560 -0.000057352 0.000017862 12 6 0.000367259 0.000050972 -0.000024848 13 6 -0.000005388 0.000011275 0.000016622 14 6 -0.000005111 -0.000014123 0.000029624 15 6 0.000337173 -0.000039033 -0.000037372 16 1 0.000013477 0.000006156 0.000020688 17 1 0.000011534 -0.000007131 0.000018678 18 1 -0.000040434 0.000006205 0.000003369 19 1 -0.000012424 0.000090935 0.000075957 20 1 -0.000007442 -0.000092507 0.000069977 21 1 -0.000028282 -0.000004242 0.000012491 22 1 0.000020869 0.000002915 -0.000049410 23 1 0.000021200 -0.000003429 -0.000050568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597006 RMS 0.000131478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314880 RMS 0.000060507 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 --- -0.04194 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01501 Eigenvalues --- 0.01803 0.01954 0.02287 0.02339 0.02500 Eigenvalues --- 0.02859 0.03065 0.03273 0.03283 0.03656 Eigenvalues --- 0.04014 0.04246 0.04684 0.04967 0.05222 Eigenvalues --- 0.05226 0.05354 0.05435 0.06128 0.06358 Eigenvalues --- 0.08156 0.08267 0.08767 0.09271 0.11103 Eigenvalues --- 0.11642 0.12034 0.12650 0.15397 0.16182 Eigenvalues --- 0.16858 0.18756 0.22850 0.23763 0.25383 Eigenvalues --- 0.25877 0.27427 0.28168 0.29660 0.30201 Eigenvalues --- 0.30798 0.31874 0.33138 0.33754 0.34970 Eigenvalues --- 0.34992 0.35867 0.35957 0.38578 0.38714 Eigenvalues --- 0.40518 0.40815 0.43034 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56409 0.56239 -0.17258 0.17228 0.14685 D35 R5 D15 D19 D55 1 -0.14654 -0.13309 -0.11272 0.11243 -0.10562 RFO step: Lambda0=2.233580492D-06 Lambda=-7.32011385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191441 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R2 2.07702 0.00006 0.00000 -0.00020 -0.00020 2.07682 R3 2.69346 -0.00031 0.00000 -0.00100 -0.00100 2.69246 R4 2.69351 -0.00031 0.00000 -0.00114 -0.00114 2.69237 R5 2.62543 -0.00014 0.00000 0.00065 0.00065 2.62608 R6 2.03485 -0.00001 0.00000 0.00009 0.00009 2.03494 R7 2.63220 0.00000 0.00000 0.00010 0.00011 2.63231 R8 4.37288 0.00023 0.00000 -0.00444 -0.00444 4.36844 R9 2.03490 -0.00002 0.00000 -0.00003 -0.00003 2.03487 R10 2.63237 -0.00001 0.00000 -0.00037 -0.00037 2.63201 R11 4.37192 0.00023 0.00000 -0.00046 -0.00046 4.37146 R12 4.40996 0.00002 0.00000 0.01315 0.01315 4.42311 R13 4.40994 0.00003 0.00000 0.01293 0.01293 4.42287 R14 2.65920 0.00001 0.00000 -0.00052 -0.00052 2.65869 R15 2.62033 -0.00006 0.00000 0.00052 0.00052 2.62085 R16 2.05512 0.00000 0.00000 -0.00003 -0.00003 2.05509 R17 2.62042 -0.00007 0.00000 0.00025 0.00025 2.62067 R18 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R19 2.86249 -0.00003 0.00000 0.00019 0.00018 2.86268 R20 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R21 2.94407 -0.00013 0.00000 -0.00041 -0.00041 2.94366 R22 2.06888 0.00002 0.00000 0.00005 0.00005 2.06893 R23 2.07490 -0.00002 0.00000 -0.00007 -0.00007 2.07483 R24 2.86242 -0.00003 0.00000 0.00038 0.00038 2.86280 R25 2.06891 0.00001 0.00000 0.00000 -0.00001 2.06890 R26 2.07491 -0.00002 0.00000 -0.00010 -0.00010 2.07480 R27 2.05677 0.00000 0.00000 0.00002 0.00002 2.05680 A1 1.91866 0.00011 0.00000 0.00081 0.00081 1.91947 A2 1.91655 -0.00001 0.00000 0.00033 0.00033 1.91689 A3 1.91650 -0.00001 0.00000 0.00046 0.00046 1.91696 A4 1.91943 -0.00013 0.00000 -0.00126 -0.00126 1.91816 A5 1.91939 -0.00013 0.00000 -0.00113 -0.00113 1.91826 A6 1.87283 0.00017 0.00000 0.00078 0.00078 1.87361 A7 2.21715 0.00002 0.00000 -0.00132 -0.00132 2.21583 A8 1.90239 -0.00002 0.00000 -0.00045 -0.00045 1.90194 A9 1.86434 -0.00001 0.00000 0.00043 0.00043 1.86476 A10 1.99829 -0.00001 0.00000 -0.00027 -0.00027 1.99802 A11 1.54446 -0.00007 0.00000 0.00058 0.00058 1.54504 A12 1.86079 0.00011 0.00000 0.00253 0.00253 1.86331 A13 2.21689 0.00003 0.00000 -0.00059 -0.00059 2.21630 A14 1.90221 -0.00001 0.00000 0.00003 0.00003 1.90224 A15 1.86461 -0.00002 0.00000 -0.00050 -0.00051 1.86410 A16 1.99812 -0.00001 0.00000 0.00020 0.00020 1.99832 A17 1.54502 -0.00007 0.00000 -0.00090 -0.00090 1.54412 A18 1.86093 0.00010 0.00000 0.00226 0.00226 1.86319 A19 1.82301 0.00011 0.00000 -0.00014 -0.00014 1.82287 A20 1.82299 0.00011 0.00000 0.00000 0.00000 1.82299 A21 1.06501 -0.00005 0.00000 -0.00445 -0.00444 1.06057 A22 1.86587 -0.00006 0.00000 0.00002 0.00002 1.86590 A23 1.86584 -0.00006 0.00000 0.00011 0.00011 1.86595 A24 2.06760 -0.00002 0.00000 -0.00036 -0.00036 2.06724 A25 2.09085 0.00002 0.00000 0.00029 0.00029 2.09114 A26 2.09905 0.00001 0.00000 0.00014 0.00014 2.09919 A27 2.06750 -0.00001 0.00000 -0.00005 -0.00005 2.06745 A28 2.09087 0.00001 0.00000 0.00024 0.00024 2.09110 A29 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A30 1.72847 0.00007 0.00000 0.00007 0.00007 1.72854 A31 1.63443 -0.00006 0.00000 0.00027 0.00027 1.63470 A32 1.73996 -0.00002 0.00000 0.00033 0.00033 1.74029 A33 2.09851 0.00002 0.00000 -0.00005 -0.00005 2.09846 A34 2.08008 -0.00001 0.00000 0.00001 0.00001 2.08009 A35 2.01721 -0.00001 0.00000 -0.00026 -0.00025 2.01695 A36 1.96765 0.00000 0.00000 -0.00020 -0.00020 1.96746 A37 1.90939 0.00000 0.00000 0.00057 0.00057 1.90996 A38 1.87910 -0.00001 0.00000 -0.00012 -0.00012 1.87898 A39 1.95052 -0.00001 0.00000 -0.00084 -0.00085 1.94967 A40 1.90752 -0.00001 0.00000 0.00030 0.00030 1.90781 A41 1.84421 0.00003 0.00000 0.00035 0.00036 1.84457 A42 1.96763 0.00000 0.00000 -0.00015 -0.00015 1.96748 A43 1.95052 -0.00001 0.00000 -0.00087 -0.00087 1.94965 A44 1.90751 -0.00001 0.00000 0.00033 0.00033 1.90784 A45 1.90942 0.00000 0.00000 0.00053 0.00053 1.90995 A46 1.87914 -0.00001 0.00000 -0.00025 -0.00025 1.87890 A47 1.84416 0.00003 0.00000 0.00047 0.00047 1.84463 A48 1.72824 0.00007 0.00000 0.00089 0.00089 1.72913 A49 1.63426 -0.00007 0.00000 0.00109 0.00109 1.63535 A50 1.73971 -0.00002 0.00000 0.00053 0.00053 1.74024 A51 2.09864 0.00002 0.00000 -0.00047 -0.00047 2.09817 A52 2.08014 0.00000 0.00000 -0.00016 -0.00016 2.07998 A53 2.01730 -0.00001 0.00000 -0.00048 -0.00048 2.01682 A54 2.15328 0.00002 0.00000 0.00156 0.00156 2.15484 A55 2.15331 0.00002 0.00000 0.00149 0.00148 2.15479 D1 2.58978 0.00001 0.00000 0.00222 0.00222 2.59200 D2 -2.58967 -0.00001 0.00000 -0.00245 -0.00245 -2.59211 D3 0.47754 0.00003 0.00000 0.00210 0.00209 0.47963 D4 1.58128 0.00002 0.00000 -0.00258 -0.00257 1.57871 D5 -1.58125 -0.00002 0.00000 0.00259 0.00258 -1.57867 D6 -0.47751 -0.00004 0.00000 -0.00209 -0.00208 -0.47959 D7 2.24390 0.00002 0.00000 -0.00150 -0.00150 2.24239 D8 -1.92578 0.00006 0.00000 -0.00109 -0.00109 -1.92687 D9 0.16160 -0.00007 0.00000 -0.00270 -0.00270 0.15890 D10 -2.24379 -0.00002 0.00000 0.00121 0.00121 -2.24258 D11 1.92594 -0.00006 0.00000 0.00063 0.00063 1.92658 D12 -0.16147 0.00007 0.00000 0.00233 0.00233 -0.15914 D13 -0.00085 0.00001 0.00000 0.00237 0.00236 0.00151 D14 -2.51310 0.00001 0.00000 0.00287 0.00287 -2.51023 D15 1.76562 -0.00009 0.00000 0.00048 0.00048 1.76610 D16 2.51246 -0.00001 0.00000 -0.00111 -0.00111 2.51136 D17 0.00022 0.00000 0.00000 -0.00061 -0.00061 -0.00039 D18 -2.00425 -0.00011 0.00000 -0.00299 -0.00299 -2.00724 D19 -1.76647 0.00010 0.00000 0.00184 0.00184 -1.76463 D20 2.00447 0.00010 0.00000 0.00234 0.00234 2.00681 D21 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D22 0.10081 -0.00005 0.00000 -0.00114 -0.00114 0.09967 D23 2.70070 -0.00005 0.00000 -0.00454 -0.00454 2.69616 D24 -1.90574 -0.00008 0.00000 -0.00273 -0.00273 -1.90847 D25 0.98582 0.00000 0.00000 0.00010 0.00010 0.98592 D26 -1.13312 -0.00002 0.00000 0.00019 0.00019 -1.13293 D27 3.11276 0.00001 0.00000 0.00036 0.00036 3.11311 D28 -1.25557 0.00000 0.00000 0.00120 0.00120 -1.25437 D29 2.90868 -0.00002 0.00000 0.00129 0.00129 2.90997 D30 0.87137 0.00001 0.00000 0.00146 0.00146 0.87283 D31 3.01792 0.00002 0.00000 0.00102 0.00102 3.01894 D32 0.89898 0.00000 0.00000 0.00110 0.00110 0.90009 D33 -1.13833 0.00003 0.00000 0.00127 0.00128 -1.13705 D34 -0.10116 0.00006 0.00000 0.00211 0.00211 -0.09905 D35 -2.70009 0.00005 0.00000 0.00285 0.00285 -2.69725 D36 1.90569 0.00008 0.00000 0.00270 0.00270 1.90840 D37 -0.98582 0.00001 0.00000 0.00006 0.00006 -0.98576 D38 1.13306 0.00003 0.00000 0.00008 0.00008 1.13314 D39 -3.11283 0.00000 0.00000 -0.00007 -0.00007 -3.11291 D40 1.25556 0.00000 0.00000 -0.00100 -0.00100 1.25456 D41 -2.90875 0.00002 0.00000 -0.00099 -0.00099 -2.90973 D42 -0.87146 -0.00001 0.00000 -0.00114 -0.00114 -0.87259 D43 -3.01791 -0.00002 0.00000 -0.00083 -0.00083 -3.01874 D44 -0.89903 0.00000 0.00000 -0.00081 -0.00081 -0.89984 D45 1.13826 -0.00003 0.00000 -0.00096 -0.00096 1.13730 D46 1.27997 0.00002 0.00000 -0.00497 -0.00497 1.27500 D47 -0.44325 -0.00004 0.00000 -0.00426 -0.00426 -0.44751 D48 -1.28012 -0.00002 0.00000 0.00576 0.00576 -1.27435 D49 0.44314 0.00004 0.00000 0.00482 0.00482 0.44797 D50 0.00025 0.00000 0.00000 -0.00062 -0.00062 -0.00038 D51 2.90086 0.00000 0.00000 0.00024 0.00024 2.90110 D52 -2.90056 -0.00001 0.00000 -0.00091 -0.00091 -2.90147 D53 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.13794 0.00002 0.00000 0.00015 0.00015 -1.13778 D55 0.60053 -0.00001 0.00000 0.00187 0.00187 0.60241 D56 -2.99632 0.00000 0.00000 -0.00099 -0.00099 -2.99730 D57 1.76170 0.00003 0.00000 0.00047 0.00047 1.76216 D58 -2.78301 0.00000 0.00000 0.00218 0.00218 -2.78083 D59 -0.09668 0.00000 0.00000 -0.00068 -0.00068 -0.09736 D60 1.13781 -0.00002 0.00000 -0.00022 -0.00022 1.13759 D61 -0.60098 0.00001 0.00000 -0.00057 -0.00057 -0.60155 D62 2.99661 0.00000 0.00000 0.00022 0.00022 2.99683 D63 -1.76163 -0.00003 0.00000 -0.00112 -0.00112 -1.76275 D64 2.78277 0.00000 0.00000 -0.00147 -0.00147 2.78130 D65 0.09716 -0.00001 0.00000 -0.00068 -0.00068 0.09649 D66 -1.22261 -0.00005 0.00000 0.00014 0.00014 -1.22247 D67 0.95918 -0.00006 0.00000 -0.00067 -0.00068 0.95850 D68 2.95526 -0.00003 0.00000 -0.00003 -0.00003 2.95523 D69 0.56924 0.00000 0.00000 0.00038 0.00038 0.56961 D70 2.75102 -0.00001 0.00000 -0.00044 -0.00044 2.75058 D71 -1.53607 0.00002 0.00000 0.00021 0.00021 -1.53587 D72 -3.01269 0.00001 0.00000 -0.00032 -0.00032 -3.01301 D73 -0.83090 0.00000 0.00000 -0.00114 -0.00114 -0.83204 D74 1.16519 0.00003 0.00000 -0.00049 -0.00049 1.16470 D75 -0.00019 0.00000 0.00000 0.00081 0.00081 0.00063 D76 2.15904 -0.00001 0.00000 0.00073 0.00073 2.15977 D77 -2.08919 0.00001 0.00000 0.00099 0.00099 -2.08819 D78 -2.15939 0.00001 0.00000 0.00086 0.00086 -2.15853 D79 -0.00016 0.00000 0.00000 0.00078 0.00078 0.00062 D80 2.03480 0.00002 0.00000 0.00104 0.00104 2.03584 D81 2.08878 -0.00001 0.00000 0.00074 0.00074 2.08952 D82 -2.03518 -0.00002 0.00000 0.00066 0.00066 -2.03452 D83 -0.00022 0.00000 0.00000 0.00092 0.00092 0.00070 D84 -1.78246 0.00005 0.00000 0.00439 0.00439 -1.77807 D85 0.40923 0.00004 0.00000 0.00395 0.00395 0.41317 D86 2.48225 0.00004 0.00000 0.00406 0.00406 2.48631 D87 1.22266 0.00005 0.00000 -0.00033 -0.00033 1.22233 D88 -0.56883 0.00000 0.00000 -0.00195 -0.00195 -0.57078 D89 3.01239 -0.00001 0.00000 0.00073 0.00073 3.01312 D90 -0.95914 0.00006 0.00000 0.00050 0.00051 -0.95863 D91 -2.75063 0.00001 0.00000 -0.00111 -0.00111 -2.75174 D92 0.83059 0.00001 0.00000 0.00157 0.00157 0.83216 D93 -2.95521 0.00003 0.00000 -0.00018 -0.00018 -2.95539 D94 1.53648 -0.00002 0.00000 -0.00180 -0.00180 1.53468 D95 -1.16547 -0.00002 0.00000 0.00088 0.00088 -1.16460 D96 -0.40899 -0.00004 0.00000 -0.00519 -0.00519 -0.41418 D97 1.78270 -0.00005 0.00000 -0.00562 -0.00562 1.77708 D98 -2.48197 -0.00004 0.00000 -0.00541 -0.00541 -2.48737 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011589 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-2.543133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427459 -0.001227 0.339148 2 6 0 -0.738926 0.695590 -0.998052 3 6 0 -0.738747 -0.694070 -0.999665 4 1 0 -3.505274 -0.001431 0.128720 5 1 0 -0.458567 1.344000 -1.810799 6 1 0 -0.457100 -1.340899 -1.813178 7 1 0 -2.256856 -0.002358 1.424832 8 8 0 -1.820072 -1.148312 -0.248476 9 8 0 -1.820894 1.147464 -0.246066 10 6 0 2.117851 0.705048 -0.655857 11 6 0 2.118698 -0.701868 -0.657136 12 6 0 1.175052 -1.363929 0.113854 13 6 0 0.726092 -0.780144 1.437651 14 6 0 0.725353 0.777574 1.439127 15 6 0 1.172944 1.364357 0.116116 16 1 0 2.685147 1.246756 -1.409115 17 1 0 2.686665 -1.241496 -1.411394 18 1 0 1.074627 -2.443481 0.018437 19 1 0 -0.256338 -1.185808 1.700185 20 1 0 -0.257290 1.181784 1.703032 21 1 0 1.071472 2.444019 0.023009 22 1 0 1.414007 -1.143613 2.212353 23 1 0 1.413452 1.140249 2.214018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263802 0.000000 3 C 2.263670 1.389661 0.000000 4 H 1.098164 3.067268 3.067030 0.000000 5 H 3.210677 1.076845 2.211373 3.854134 0.000000 6 H 3.210848 2.211593 1.076808 3.854414 2.684901 7 H 1.099007 2.943061 2.943010 1.799570 3.939014 8 O 1.424790 2.265108 1.392797 2.073046 3.241322 9 O 1.424741 1.392956 2.264995 2.073056 2.083975 10 C 4.706241 2.877214 3.199357 5.721381 2.894836 11 C 4.706487 3.199238 2.877912 5.721647 3.486948 12 C 3.858212 3.023452 2.313280 4.874636 3.702145 13 C 3.429039 3.202611 2.844938 4.497127 4.058058 14 C 3.428806 2.844411 3.202660 4.496912 3.504929 15 C 3.857132 2.311681 3.022689 4.873526 2.524925 16 H 5.545505 3.492425 3.956956 6.499555 3.170764 17 H 5.545893 3.956996 3.493227 6.499986 4.091062 18 H 4.281597 3.765102 2.717590 5.191460 4.476807 19 H 2.823017 3.324610 2.786345 3.798399 4.332186 20 H 2.823000 2.786434 3.324936 3.798402 3.523328 21 H 4.280384 2.716084 3.764354 5.190184 2.629432 22 H 4.423890 4.280711 3.892749 5.463097 5.087289 23 H 4.423879 3.892024 4.280707 5.463128 4.443549 6 7 8 9 10 6 H 0.000000 7 H 3.938975 0.000000 8 O 2.084004 2.074597 0.000000 9 O 3.241562 2.074622 2.295778 0.000000 10 C 3.486497 4.895687 4.371286 3.984642 0.000000 11 C 2.894742 4.895853 3.985000 4.371429 1.406917 12 C 2.525451 3.917976 3.024656 3.925854 2.400415 13 C 3.504608 3.082710 3.075960 3.610778 2.919857 14 C 4.057538 3.082543 3.610572 3.075723 2.516599 15 C 3.701031 3.917164 3.924867 3.023456 1.386895 16 H 4.090592 5.832232 5.232631 4.654777 1.087506 17 H 3.170894 5.832498 4.655291 5.232896 2.164120 18 H 2.629959 4.363004 3.182450 4.620486 3.384705 19 H 3.522510 2.340609 2.498790 3.417585 3.842270 20 H 4.332157 2.340482 3.417605 2.499004 3.381261 21 H 4.475905 4.362068 4.619478 3.181075 2.140044 22 H 4.443519 3.924014 4.063861 4.664488 3.484190 23 H 5.086587 3.924224 4.664448 4.063627 2.986932 11 12 13 14 15 11 C 0.000000 12 C 1.386801 0.000000 13 C 2.516666 1.514863 0.000000 14 C 2.919670 2.558244 1.557719 0.000000 15 C 2.400344 2.728287 2.558322 1.514929 0.000000 16 H 2.164133 3.378683 4.006282 3.489040 2.151027 17 H 1.087515 2.150893 3.489090 4.006102 3.378624 18 H 2.140023 1.088404 2.214122 3.537732 3.810359 19 H 3.381117 2.144073 1.094831 2.210597 3.324975 20 H 3.842376 3.325318 2.210571 1.094814 2.144109 21 H 3.384654 3.810440 3.537757 2.214097 1.088410 22 H 2.987590 2.123520 1.097952 2.182449 3.277535 23 H 3.483431 3.276955 2.182457 1.097939 2.123502 16 17 18 19 20 16 H 0.000000 17 H 2.488253 0.000000 18 H 4.271947 2.467357 0.000000 19 H 4.923154 4.283256 2.486259 0.000000 20 H 4.283411 4.923291 4.213598 2.367593 0.000000 21 H 2.467461 4.271929 4.887504 4.213270 2.486227 22 H 4.521581 3.841976 2.572567 1.747612 2.908627 23 H 3.841308 4.520773 4.216457 2.909083 1.747630 21 22 23 21 H 0.000000 22 H 4.216831 0.000000 23 H 2.572409 2.283863 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 -2.400849 -0.000463 0.417985 2 6 0 -0.755677 0.695387 -0.972699 3 6 0 -0.755885 -0.694273 -0.973749 4 1 0 -3.484829 -0.000478 0.242057 5 1 0 -0.501238 1.343400 -1.794244 6 1 0 -0.500496 -1.341500 -1.795570 7 1 0 -2.195689 -0.001202 1.497673 8 8 0 -1.812799 -1.147939 -0.188252 9 8 0 -1.812989 1.147839 -0.186756 10 6 0 2.110566 0.704257 -0.721841 11 6 0 2.111033 -0.702660 -0.722571 12 6 0 1.192310 -1.364172 0.078409 13 6 0 0.785962 -0.779741 1.415619 14 6 0 0.785646 0.777977 1.416480 15 6 0 1.190934 1.364115 0.079621 16 1 0 2.653668 1.245518 -1.493039 17 1 0 2.654512 -1.242734 -1.494347 18 1 0 1.088630 -2.443737 -0.013313 19 1 0 -0.187688 -1.185050 1.709534 20 1 0 -0.187978 1.182542 1.711441 21 1 0 1.086803 2.443766 -0.010642 22 1 0 1.498159 -1.143075 2.168124 23 1 0 1.498209 1.140788 2.168872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115212 1.0149586 0.9504953 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8940046938 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000386 -0.000255 -0.000090 Ang= -0.05 deg. 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) = -500.506564701 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000085586 0.000002604 -0.000009453 2 6 -0.000092551 -0.000135238 -0.000040019 3 6 -0.000026340 0.000130384 -0.000016953 4 1 0.000003341 0.000002541 -0.000014628 5 1 0.000026635 0.000017009 0.000036019 6 1 0.000012839 -0.000018355 0.000023512 7 1 0.000010424 -0.000000044 0.000009923 8 8 0.000005790 -0.000058835 -0.000024039 9 8 0.000017684 0.000060485 -0.000018421 10 6 -0.000046663 0.000055209 0.000010259 11 6 -0.000010342 -0.000049663 -0.000001715 12 6 0.000082341 0.000002543 0.000018365 13 6 -0.000007649 0.000000158 -0.000030487 14 6 -0.000009465 0.000003044 -0.000045371 15 6 0.000129040 -0.000012976 0.000028758 16 1 0.000005505 0.000005380 0.000008155 17 1 0.000006547 -0.000004018 0.000009589 18 1 -0.000023607 0.000004397 -0.000009413 19 1 0.000010079 0.000012987 0.000044839 20 1 0.000004163 -0.000012013 0.000050072 21 1 -0.000035014 -0.000006492 -0.000015410 22 1 0.000010357 0.000000642 -0.000007103 23 1 0.000012468 0.000000252 -0.000006480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135238 RMS 0.000039856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053545 RMS 0.000012830 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04029 0.00052 0.00101 0.00208 0.00378 Eigenvalues --- 0.00522 0.01372 0.01426 0.01477 0.01481 Eigenvalues --- 0.01791 0.01955 0.02287 0.02333 0.02500 Eigenvalues --- 0.02860 0.03065 0.03277 0.03284 0.03657 Eigenvalues --- 0.04011 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05428 0.06079 0.06359 Eigenvalues --- 0.08156 0.08258 0.08776 0.09273 0.11103 Eigenvalues --- 0.11643 0.12034 0.12650 0.15398 0.16156 Eigenvalues --- 0.16859 0.18773 0.22886 0.23763 0.25384 Eigenvalues --- 0.25875 0.27422 0.28170 0.29653 0.30201 Eigenvalues --- 0.30797 0.31873 0.33140 0.33765 0.34970 Eigenvalues --- 0.34993 0.35867 0.35957 0.38578 0.38714 Eigenvalues --- 0.40518 0.40821 0.43029 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57145 0.56005 0.17252 -0.16725 -0.14596 D23 R5 D19 D15 D61 1 0.14099 -0.13241 0.11926 -0.11219 0.10708 RFO step: Lambda0=2.365045325D-07 Lambda=-1.53335911D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213225 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07523 0.00000 0.00000 0.00009 0.00009 2.07532 R2 2.07682 0.00005 0.00000 -0.00006 -0.00006 2.07676 R3 2.69246 0.00003 0.00000 0.00010 0.00010 2.69256 R4 2.69237 0.00002 0.00000 0.00061 0.00061 2.69298 R5 2.62608 -0.00005 0.00000 -0.00001 -0.00001 2.62607 R6 2.03494 -0.00001 0.00000 -0.00020 -0.00020 2.03474 R7 2.63231 0.00001 0.00000 -0.00079 -0.00079 2.63152 R8 4.36844 0.00005 0.00000 0.00594 0.00594 4.37438 R9 2.03487 0.00000 0.00000 0.00018 0.00018 2.03505 R10 2.63201 0.00001 0.00000 0.00085 0.00085 2.63286 R11 4.37146 0.00005 0.00000 -0.00927 -0.00927 4.36220 R12 4.42311 0.00002 0.00000 0.01591 0.01591 4.43902 R13 4.42287 0.00001 0.00000 0.01591 0.01591 4.43878 R14 2.65869 0.00003 0.00000 -0.00006 -0.00005 2.65864 R15 2.62085 -0.00005 0.00000 -0.00029 -0.00029 2.62057 R16 2.05509 0.00000 0.00000 0.00004 0.00004 2.05513 R17 2.62067 -0.00002 0.00000 0.00067 0.00067 2.62134 R18 2.05511 0.00000 0.00000 -0.00005 -0.00005 2.05505 R19 2.86268 -0.00001 0.00000 0.00027 0.00027 2.86295 R20 2.05679 0.00000 0.00000 0.00002 0.00002 2.05681 R21 2.94366 -0.00001 0.00000 -0.00009 -0.00010 2.94356 R22 2.06893 0.00001 0.00000 -0.00008 -0.00008 2.06885 R23 2.07483 0.00000 0.00000 -0.00004 -0.00004 2.07479 R24 2.86280 -0.00001 0.00000 -0.00041 -0.00041 2.86239 R25 2.06890 0.00002 0.00000 0.00010 0.00010 2.06900 R26 2.07480 0.00000 0.00000 0.00009 0.00009 2.07490 R27 2.05680 0.00000 0.00000 -0.00004 -0.00004 2.05676 A1 1.91947 0.00002 0.00000 0.00009 0.00009 1.91956 A2 1.91689 0.00000 0.00000 0.00019 0.00019 1.91708 A3 1.91696 0.00000 0.00000 -0.00022 -0.00021 1.91674 A4 1.91816 -0.00001 0.00000 0.00016 0.00016 1.91833 A5 1.91826 -0.00001 0.00000 -0.00035 -0.00035 1.91791 A6 1.87361 0.00000 0.00000 0.00012 0.00012 1.87372 A7 2.21583 0.00001 0.00000 0.00116 0.00115 2.21699 A8 1.90194 0.00002 0.00000 0.00097 0.00097 1.90291 A9 1.86476 0.00000 0.00000 -0.00163 -0.00163 1.86313 A10 1.99802 -0.00002 0.00000 0.00072 0.00071 1.99873 A11 1.54504 -0.00002 0.00000 -0.00290 -0.00290 1.54214 A12 1.86331 0.00000 0.00000 0.00001 0.00001 1.86333 A13 2.21630 0.00001 0.00000 -0.00135 -0.00135 2.21495 A14 1.90224 0.00001 0.00000 -0.00067 -0.00067 1.90157 A15 1.86410 0.00000 0.00000 0.00177 0.00176 1.86587 A16 1.99832 -0.00002 0.00000 -0.00093 -0.00094 1.99739 A17 1.54412 -0.00002 0.00000 0.00211 0.00212 1.54624 A18 1.86319 0.00000 0.00000 0.00086 0.00086 1.86404 A19 1.82287 0.00001 0.00000 -0.00200 -0.00201 1.82086 A20 1.82299 0.00001 0.00000 -0.00267 -0.00268 1.82031 A21 1.06057 -0.00001 0.00000 -0.00446 -0.00446 1.05611 A22 1.86590 -0.00001 0.00000 0.00033 0.00033 1.86623 A23 1.86595 -0.00001 0.00000 0.00004 0.00003 1.86598 A24 2.06724 0.00000 0.00000 0.00045 0.00045 2.06769 A25 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A26 2.09919 0.00000 0.00000 -0.00020 -0.00020 2.09899 A27 2.06745 -0.00001 0.00000 -0.00068 -0.00068 2.06677 A28 2.09110 0.00001 0.00000 0.00018 0.00018 2.09128 A29 2.09910 0.00000 0.00000 0.00030 0.00030 2.09940 A30 1.72854 0.00000 0.00000 0.00153 0.00154 1.73008 A31 1.63470 0.00000 0.00000 0.00250 0.00250 1.63720 A32 1.74029 -0.00001 0.00000 -0.00039 -0.00039 1.73990 A33 2.09846 0.00000 0.00000 -0.00114 -0.00115 2.09731 A34 2.08009 0.00000 0.00000 -0.00013 -0.00014 2.07996 A35 2.01695 0.00000 0.00000 -0.00035 -0.00035 2.01660 A36 1.96746 0.00000 0.00000 0.00004 0.00004 1.96750 A37 1.90996 0.00001 0.00000 0.00069 0.00070 1.91066 A38 1.87898 -0.00001 0.00000 -0.00055 -0.00055 1.87843 A39 1.94967 -0.00001 0.00000 -0.00027 -0.00028 1.94939 A40 1.90781 0.00000 0.00000 -0.00002 -0.00002 1.90780 A41 1.84457 0.00000 0.00000 0.00010 0.00010 1.84467 A42 1.96748 0.00000 0.00000 -0.00014 -0.00014 1.96735 A43 1.94965 -0.00001 0.00000 -0.00017 -0.00018 1.94947 A44 1.90784 0.00000 0.00000 -0.00012 -0.00012 1.90771 A45 1.90995 0.00001 0.00000 0.00072 0.00072 1.91067 A46 1.87890 -0.00001 0.00000 -0.00003 -0.00003 1.87887 A47 1.84463 0.00000 0.00000 -0.00026 -0.00026 1.84437 A48 1.72913 0.00000 0.00000 -0.00152 -0.00152 1.72761 A49 1.63535 0.00000 0.00000 -0.00078 -0.00079 1.63456 A50 1.74024 -0.00001 0.00000 -0.00052 -0.00052 1.73972 A51 2.09817 0.00001 0.00000 0.00042 0.00042 2.09859 A52 2.07998 0.00000 0.00000 0.00045 0.00045 2.08043 A53 2.01682 0.00000 0.00000 0.00039 0.00039 2.01721 A54 2.15484 0.00001 0.00000 0.00062 0.00061 2.15545 A55 2.15479 0.00001 0.00000 0.00133 0.00132 2.15611 D1 2.59200 0.00001 0.00000 0.00303 0.00303 2.59503 D2 -2.59211 0.00000 0.00000 -0.00237 -0.00236 -2.59447 D3 0.47963 0.00000 0.00000 0.00263 0.00263 0.48226 D4 1.57871 -0.00001 0.00000 -0.00277 -0.00276 1.57595 D5 -1.57867 0.00001 0.00000 0.00260 0.00259 -1.57607 D6 -0.47959 0.00001 0.00000 -0.00280 -0.00279 -0.48239 D7 2.24239 0.00000 0.00000 -0.00363 -0.00363 2.23877 D8 -1.92687 0.00002 0.00000 -0.00329 -0.00329 -1.93016 D9 0.15890 0.00000 0.00000 -0.00355 -0.00355 0.15536 D10 -2.24258 0.00001 0.00000 0.00465 0.00465 -2.23793 D11 1.92658 -0.00002 0.00000 0.00490 0.00490 1.93148 D12 -0.15914 0.00001 0.00000 0.00483 0.00483 -0.15431 D13 0.00151 -0.00001 0.00000 -0.00818 -0.00818 -0.00667 D14 -2.51023 -0.00001 0.00000 -0.00293 -0.00293 -2.51317 D15 1.76610 -0.00002 0.00000 -0.00452 -0.00452 1.76158 D16 2.51136 0.00001 0.00000 -0.00315 -0.00315 2.50821 D17 -0.00039 0.00000 0.00000 0.00210 0.00210 0.00171 D18 -2.00724 0.00000 0.00000 0.00051 0.00052 -2.00673 D19 -1.76463 0.00002 0.00000 -0.00350 -0.00350 -1.76813 D20 2.00681 0.00001 0.00000 0.00175 0.00175 2.00856 D21 -0.00005 0.00000 0.00000 0.00016 0.00016 0.00012 D22 0.09967 -0.00001 0.00000 -0.00429 -0.00429 0.09538 D23 2.69616 0.00002 0.00000 0.00022 0.00022 2.69638 D24 -1.90847 -0.00001 0.00000 -0.00287 -0.00287 -1.91133 D25 0.98592 0.00000 0.00000 -0.00023 -0.00023 0.98569 D26 -1.13293 0.00000 0.00000 -0.00023 -0.00023 -1.13316 D27 3.11311 0.00000 0.00000 -0.00037 -0.00037 3.11275 D28 -1.25437 0.00000 0.00000 -0.00007 -0.00007 -1.25444 D29 2.90997 -0.00001 0.00000 -0.00007 -0.00007 2.90990 D30 0.87283 -0.00001 0.00000 -0.00021 -0.00021 0.87262 D31 3.01894 0.00002 0.00000 0.00010 0.00010 3.01904 D32 0.90009 0.00002 0.00000 0.00011 0.00011 0.90019 D33 -1.13705 0.00002 0.00000 -0.00003 -0.00003 -1.13709 D34 -0.09905 0.00000 0.00000 0.00093 0.00093 -0.09812 D35 -2.69725 -0.00002 0.00000 0.00564 0.00564 -2.69161 D36 1.90840 0.00001 0.00000 0.00310 0.00310 1.91150 D37 -0.98576 0.00000 0.00000 -0.00043 -0.00043 -0.98619 D38 1.13314 0.00000 0.00000 -0.00077 -0.00078 1.13237 D39 -3.11291 0.00000 0.00000 -0.00064 -0.00064 -3.11354 D40 1.25456 0.00000 0.00000 -0.00073 -0.00073 1.25382 D41 -2.90973 0.00000 0.00000 -0.00108 -0.00107 -2.91081 D42 -0.87259 0.00001 0.00000 -0.00094 -0.00094 -0.87353 D43 -3.01874 -0.00002 0.00000 -0.00094 -0.00094 -3.01968 D44 -0.89984 -0.00002 0.00000 -0.00128 -0.00128 -0.90112 D45 1.13730 -0.00002 0.00000 -0.00114 -0.00114 1.13616 D46 1.27500 -0.00001 0.00000 -0.00813 -0.00813 1.26687 D47 -0.44751 -0.00001 0.00000 -0.00531 -0.00531 -0.45282 D48 -1.27435 0.00001 0.00000 0.00466 0.00466 -1.26970 D49 0.44797 0.00001 0.00000 0.00297 0.00297 0.45094 D50 -0.00038 0.00000 0.00000 0.00207 0.00207 0.00169 D51 2.90110 0.00000 0.00000 0.00116 0.00117 2.90226 D52 -2.90147 0.00000 0.00000 0.00094 0.00094 -2.90053 D53 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D54 -1.13778 0.00000 0.00000 0.00040 0.00040 -1.13739 D55 0.60241 0.00000 0.00000 -0.00136 -0.00136 0.60104 D56 -2.99730 0.00001 0.00000 0.00183 0.00183 -2.99548 D57 1.76216 0.00000 0.00000 0.00155 0.00155 1.76372 D58 -2.78083 0.00000 0.00000 -0.00020 -0.00021 -2.78104 D59 -0.09736 0.00001 0.00000 0.00299 0.00299 -0.09437 D60 1.13759 0.00000 0.00000 0.00032 0.00032 1.13791 D61 -0.60155 0.00000 0.00000 -0.00329 -0.00329 -0.60484 D62 2.99683 -0.00001 0.00000 0.00078 0.00078 2.99761 D63 -1.76275 0.00000 0.00000 0.00125 0.00125 -1.76150 D64 2.78130 0.00000 0.00000 -0.00237 -0.00237 2.77893 D65 0.09649 -0.00001 0.00000 0.00170 0.00170 0.09819 D66 -1.22247 0.00000 0.00000 0.00098 0.00098 -1.22149 D67 0.95850 0.00000 0.00000 0.00118 0.00117 0.95967 D68 2.95523 0.00000 0.00000 0.00135 0.00135 2.95658 D69 0.56961 0.00000 0.00000 0.00408 0.00408 0.57370 D70 2.75058 0.00000 0.00000 0.00428 0.00427 2.75486 D71 -1.53587 0.00001 0.00000 0.00445 0.00445 -1.53141 D72 -3.01301 0.00001 0.00000 0.00021 0.00022 -3.01279 D73 -0.83204 0.00001 0.00000 0.00041 0.00041 -0.83163 D74 1.16470 0.00001 0.00000 0.00059 0.00059 1.16528 D75 0.00063 0.00000 0.00000 -0.00337 -0.00337 -0.00274 D76 2.15977 0.00001 0.00000 -0.00266 -0.00265 2.15711 D77 -2.08819 0.00001 0.00000 -0.00316 -0.00316 -2.09136 D78 -2.15853 -0.00001 0.00000 -0.00410 -0.00410 -2.16263 D79 0.00062 0.00000 0.00000 -0.00339 -0.00339 -0.00277 D80 2.03584 0.00000 0.00000 -0.00389 -0.00390 2.03194 D81 2.08952 -0.00001 0.00000 -0.00405 -0.00405 2.08547 D82 -2.03452 0.00000 0.00000 -0.00334 -0.00334 -2.03786 D83 0.00070 0.00000 0.00000 -0.00385 -0.00385 -0.00314 D84 -1.77807 0.00001 0.00000 0.00658 0.00658 -1.77149 D85 0.41317 0.00001 0.00000 0.00695 0.00695 0.42012 D86 2.48631 0.00001 0.00000 0.00684 0.00684 2.49315 D87 1.22233 0.00000 0.00000 0.00005 0.00005 1.22238 D88 -0.57078 0.00000 0.00000 0.00223 0.00223 -0.56856 D89 3.01312 -0.00001 0.00000 -0.00087 -0.00087 3.01225 D90 -0.95863 0.00000 0.00000 -0.00017 -0.00017 -0.95880 D91 -2.75174 0.00000 0.00000 0.00201 0.00201 -2.74973 D92 0.83216 -0.00001 0.00000 -0.00109 -0.00108 0.83108 D93 -2.95539 0.00000 0.00000 -0.00021 -0.00021 -2.95560 D94 1.53468 0.00000 0.00000 0.00197 0.00197 1.53665 D95 -1.16460 -0.00001 0.00000 -0.00113 -0.00113 -1.16572 D96 -0.41418 -0.00001 0.00000 -0.00170 -0.00170 -0.41588 D97 1.77708 -0.00001 0.00000 -0.00147 -0.00147 1.77562 D98 -2.48737 -0.00001 0.00000 -0.00129 -0.00129 -2.48866 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013796 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-6.485357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430042 -0.002296 0.337384 2 6 0 -0.739866 0.694871 -0.997484 3 6 0 -0.737444 -0.694785 -0.997857 4 1 0 -3.506963 -0.002735 0.122178 5 1 0 -0.457408 1.343940 -1.808836 6 1 0 -0.457681 -1.340784 -1.812805 7 1 0 -2.264157 -0.002768 1.423767 8 8 0 -1.819594 -1.149364 -0.247223 9 8 0 -1.821255 1.146816 -0.245483 10 6 0 2.118011 0.704887 -0.656076 11 6 0 2.117887 -0.702001 -0.657910 12 6 0 1.172705 -1.363049 0.112703 13 6 0 0.727795 -0.779419 1.438097 14 6 0 0.727065 0.778244 1.439888 15 6 0 1.175000 1.365017 0.117238 16 1 0 2.685461 1.246511 -1.409311 17 1 0 2.685208 -1.241875 -1.412438 18 1 0 1.071632 -2.442588 0.017695 19 1 0 -0.253696 -1.184834 1.704317 20 1 0 -0.255579 1.182240 1.704327 21 1 0 1.072979 2.444550 0.023479 22 1 0 1.418614 -1.143021 2.210120 23 1 0 1.415165 1.140647 2.214975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263760 0.000000 3 C 2.264354 1.389658 0.000000 4 H 1.098213 3.065473 3.066537 0.000000 5 H 3.210903 1.076739 2.211901 3.852549 0.000000 6 H 3.210152 2.210943 1.076904 3.851319 2.684727 7 H 1.098975 2.944931 2.945166 1.799639 3.940518 8 O 1.424843 2.264930 1.393249 2.073265 3.242029 9 O 1.425066 1.392538 2.265437 2.073223 2.083989 10 C 4.708701 2.878215 3.198362 5.722477 2.893100 11 C 4.707851 3.198955 2.875506 5.721578 3.484631 12 C 3.857710 3.020840 2.308374 4.873381 3.698293 13 C 3.433282 3.203063 2.843935 4.502006 4.056592 14 C 3.433961 2.845983 3.202687 4.502586 3.503883 15 C 3.861909 2.314824 3.023849 4.877658 2.524869 16 H 5.547868 3.493819 3.956540 6.500169 3.169660 17 H 5.546550 3.956552 3.490807 6.498730 4.088962 18 H 4.280064 3.762414 2.712732 5.189155 4.473474 19 H 2.829025 3.327067 2.788531 3.805820 4.333410 20 H 2.828418 2.787802 3.325239 3.805109 3.522669 21 H 4.284477 2.718482 3.765127 5.193728 2.628841 22 H 4.429509 4.280841 3.891095 5.470015 5.084923 23 H 4.429141 3.893940 4.280751 5.469412 4.442850 6 7 8 9 10 6 H 0.000000 7 H 3.940691 0.000000 8 O 2.083866 2.074735 0.000000 9 O 3.240985 2.074632 2.296181 0.000000 10 C 3.486686 4.902032 4.371515 3.985186 0.000000 11 C 2.894024 4.901491 3.984038 4.370933 1.406889 12 C 2.523140 3.921897 3.021434 3.923202 2.400205 13 C 3.505546 3.091144 3.076745 3.611437 2.919148 14 C 4.058807 3.091544 3.612131 3.077378 2.516581 15 C 3.702982 3.925003 3.927154 3.026007 1.386744 16 H 4.090995 5.838300 5.233182 4.655634 1.087528 17 H 3.169830 5.837436 4.653980 5.232192 2.164181 18 H 2.627451 4.365460 3.178332 4.617561 3.384594 19 H 3.526483 2.349030 2.502360 3.419875 3.842850 20 H 4.333211 2.348902 3.419220 2.500870 3.381316 21 H 4.477009 4.368826 4.621306 3.183244 2.140167 22 H 4.443368 3.934632 4.065042 4.665842 3.481236 23 H 5.088032 3.933296 4.665859 4.065502 2.987778 11 12 13 14 15 11 C 0.000000 12 C 1.387154 0.000000 13 C 2.516266 1.515005 0.000000 14 C 2.919977 2.558350 1.557664 0.000000 15 C 2.400511 2.728071 2.557981 1.514711 0.000000 16 H 2.164126 3.378574 4.005569 3.488914 2.150788 17 H 1.087488 2.151372 3.488680 4.006367 3.378835 18 H 2.140265 1.088415 2.214023 3.537672 3.810308 19 H 3.381959 2.144672 1.094787 2.210314 3.325917 20 H 3.842378 3.324419 2.210432 1.094865 2.144484 21 H 3.384805 3.809949 3.537551 2.214146 1.088388 22 H 2.984808 2.123216 1.097933 2.182374 3.275631 23 H 3.484629 3.278236 2.182354 1.097988 2.123328 16 17 18 19 20 16 H 0.000000 17 H 2.488388 0.000000 18 H 4.272030 2.467918 0.000000 19 H 4.923897 4.284224 2.486590 0.000000 20 H 4.283525 4.923291 4.212552 2.367074 0.000000 21 H 2.467445 4.272104 4.887141 4.213989 2.486712 22 H 4.518301 3.838876 2.572159 1.747628 2.909568 23 H 3.841915 4.521897 4.217301 2.907529 1.747535 21 22 23 21 H 0.000000 22 H 4.215628 0.000000 23 H 2.572918 2.283675 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 -2.403431 0.001798 0.416610 2 6 0 -0.756268 0.692571 -0.974180 3 6 0 -0.755334 -0.697080 -0.969986 4 1 0 -3.486708 0.001905 0.236108 5 1 0 -0.499330 1.338623 -1.796352 6 1 0 -0.502580 -1.346098 -1.791335 7 1 0 -2.202733 0.004725 1.497099 8 8 0 -1.813295 -1.147910 -0.183465 9 8 0 -1.812461 1.148263 -0.189349 10 6 0 2.111111 0.700377 -0.724778 11 6 0 2.109434 -0.706508 -0.721904 12 6 0 1.188794 -1.363899 0.080876 13 6 0 0.787309 -0.775369 1.417919 14 6 0 0.788290 0.782291 1.414524 15 6 0 1.194129 1.364163 0.076215 16 1 0 2.654646 1.238844 -1.497657 17 1 0 2.651651 -1.249537 -1.492456 18 1 0 1.083574 -2.443627 -0.007227 19 1 0 -0.185553 -1.178754 1.716880 20 1 0 -0.184923 1.188307 1.709037 21 1 0 1.090294 2.443497 -0.017827 22 1 0 1.502185 -1.137223 2.168566 23 1 0 1.501318 1.146451 2.165894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117000 1.0145848 0.9501143 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8422586466 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001499 -0.000172 0.000356 Ang= 0.18 deg. 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) = -500.506564362 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057176 -0.000011053 -0.000041454 2 6 0.000150802 0.000043189 0.000064710 3 6 -0.000158207 -0.000021968 -0.000031759 4 1 -0.000000606 -0.000011527 -0.000005854 5 1 -0.000037116 0.000007097 -0.000030122 6 1 0.000035262 -0.000004633 0.000031772 7 1 0.000025401 -0.000000044 0.000006709 8 8 0.000014756 0.000059316 0.000026594 9 8 -0.000051333 -0.000069508 0.000002733 10 6 0.000092165 -0.000029472 -0.000027428 11 6 -0.000082897 0.000003325 0.000015871 12 6 0.000095562 0.000036254 0.000028531 13 6 0.000003924 -0.000013907 -0.000021287 14 6 0.000009486 -0.000001064 0.000046818 15 6 -0.000112805 0.000019176 -0.000025067 16 1 0.000003182 -0.000004076 0.000003123 17 1 -0.000003916 -0.000002119 -0.000005030 18 1 -0.000025994 0.000005013 -0.000021422 19 1 -0.000033070 -0.000010518 -0.000004825 20 1 -0.000002238 0.000005628 -0.000026860 21 1 0.000030651 0.000005252 0.000012682 22 1 -0.000002140 0.000001651 0.000003557 23 1 -0.000008046 -0.000006012 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158207 RMS 0.000042981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062622 RMS 0.000013019 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03978 0.00059 0.00126 0.00213 0.00397 Eigenvalues --- 0.00535 0.01372 0.01424 0.01471 0.01480 Eigenvalues --- 0.01777 0.01958 0.02290 0.02330 0.02506 Eigenvalues --- 0.02859 0.03067 0.03281 0.03289 0.03658 Eigenvalues --- 0.04017 0.04247 0.04684 0.04935 0.05223 Eigenvalues --- 0.05231 0.05355 0.05422 0.06065 0.06359 Eigenvalues --- 0.08156 0.08263 0.08778 0.09277 0.11104 Eigenvalues --- 0.11643 0.12036 0.12653 0.15402 0.16159 Eigenvalues --- 0.16860 0.18776 0.22885 0.23767 0.25390 Eigenvalues --- 0.25875 0.27420 0.28173 0.29653 0.30201 Eigenvalues --- 0.30797 0.31874 0.33142 0.33767 0.34970 Eigenvalues --- 0.34993 0.35868 0.35957 0.38579 0.38714 Eigenvalues --- 0.40529 0.40822 0.43030 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57147 0.55965 0.17243 -0.16730 -0.14893 D23 R5 D19 D15 D61 1 0.14388 -0.13211 0.11907 -0.11231 0.10750 RFO step: Lambda0=7.803560898D-09 Lambda=-1.55115151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108419 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07532 0.00000 0.00000 -0.00001 -0.00001 2.07531 R2 2.07676 0.00000 0.00000 0.00004 0.00004 2.07680 R3 2.69256 -0.00006 0.00000 0.00014 0.00014 2.69270 R4 2.69298 -0.00004 0.00000 -0.00041 -0.00041 2.69258 R5 2.62607 0.00001 0.00000 0.00003 0.00003 2.62611 R6 2.03474 0.00002 0.00000 0.00021 0.00021 2.03495 R7 2.63152 0.00000 0.00000 0.00088 0.00088 2.63240 R8 4.37438 -0.00002 0.00000 -0.00804 -0.00804 4.36634 R9 2.03505 -0.00001 0.00000 -0.00022 -0.00022 2.03484 R10 2.63286 -0.00004 0.00000 -0.00095 -0.00095 2.63191 R11 4.36220 0.00000 0.00000 0.00799 0.00799 4.37018 R12 4.43902 -0.00002 0.00000 -0.00191 -0.00191 4.43712 R13 4.43878 0.00000 0.00000 -0.00235 -0.00235 4.43643 R14 2.65864 -0.00001 0.00000 -0.00002 -0.00002 2.65861 R15 2.62057 0.00006 0.00000 0.00054 0.00054 2.62110 R16 2.05513 0.00000 0.00000 -0.00005 -0.00005 2.05508 R17 2.62134 -0.00004 0.00000 -0.00053 -0.00053 2.62081 R18 2.05505 0.00000 0.00000 0.00005 0.00005 2.05511 R19 2.86295 -0.00002 0.00000 -0.00037 -0.00037 2.86257 R20 2.05681 0.00000 0.00000 -0.00003 -0.00003 2.05677 R21 2.94356 0.00000 0.00000 0.00003 0.00003 2.94359 R22 2.06885 0.00001 0.00000 0.00012 0.00012 2.06897 R23 2.07479 0.00000 0.00000 0.00006 0.00006 2.07486 R24 2.86239 0.00002 0.00000 0.00038 0.00038 2.86277 R25 2.06900 0.00000 0.00000 -0.00009 -0.00009 2.06891 R26 2.07490 -0.00001 0.00000 -0.00008 -0.00008 2.07481 R27 2.05676 0.00000 0.00000 0.00003 0.00003 2.05679 A1 1.91956 0.00000 0.00000 0.00002 0.00002 1.91958 A2 1.91708 -0.00001 0.00000 -0.00024 -0.00024 1.91684 A3 1.91674 0.00000 0.00000 0.00021 0.00021 1.91695 A4 1.91833 0.00000 0.00000 -0.00027 -0.00027 1.91806 A5 1.91791 0.00000 0.00000 0.00030 0.00030 1.91821 A6 1.87372 0.00001 0.00000 -0.00002 -0.00002 1.87370 A7 2.21699 0.00000 0.00000 -0.00125 -0.00126 2.21573 A8 1.90291 -0.00003 0.00000 -0.00098 -0.00098 1.90193 A9 1.86313 0.00001 0.00000 0.00183 0.00183 1.86496 A10 1.99873 0.00001 0.00000 -0.00096 -0.00096 1.99777 A11 1.54214 0.00001 0.00000 0.00267 0.00267 1.54482 A12 1.86333 0.00002 0.00000 0.00065 0.00065 1.86398 A13 2.21495 0.00001 0.00000 0.00147 0.00146 2.21641 A14 1.90157 0.00001 0.00000 0.00088 0.00088 1.90245 A15 1.86587 -0.00001 0.00000 -0.00184 -0.00185 1.86402 A16 1.99739 0.00000 0.00000 0.00087 0.00086 1.99825 A17 1.54624 -0.00001 0.00000 -0.00286 -0.00285 1.54339 A18 1.86404 0.00000 0.00000 -0.00039 -0.00039 1.86366 A19 1.82086 0.00000 0.00000 0.00030 0.00030 1.82117 A20 1.82031 0.00000 0.00000 0.00082 0.00082 1.82113 A21 1.05611 0.00001 0.00000 0.00062 0.00062 1.05674 A22 1.86623 0.00000 0.00000 -0.00019 -0.00019 1.86604 A23 1.86598 0.00001 0.00000 0.00015 0.00015 1.86614 A24 2.06769 -0.00003 0.00000 -0.00062 -0.00062 2.06706 A25 2.09114 0.00001 0.00000 0.00011 0.00011 2.09125 A26 2.09899 0.00002 0.00000 0.00027 0.00027 2.09926 A27 2.06677 0.00003 0.00000 0.00061 0.00061 2.06738 A28 2.09128 -0.00001 0.00000 -0.00009 -0.00009 2.09119 A29 2.09940 -0.00001 0.00000 -0.00027 -0.00027 2.09913 A30 1.73008 0.00000 0.00000 -0.00164 -0.00164 1.72844 A31 1.63720 0.00000 0.00000 -0.00169 -0.00168 1.63552 A32 1.73990 -0.00001 0.00000 -0.00026 -0.00026 1.73963 A33 2.09731 0.00001 0.00000 0.00087 0.00087 2.09818 A34 2.07996 0.00000 0.00000 0.00032 0.00032 2.08028 A35 2.01660 -0.00001 0.00000 0.00042 0.00042 2.01702 A36 1.96750 0.00000 0.00000 -0.00010 -0.00010 1.96739 A37 1.91066 0.00000 0.00000 0.00002 0.00002 1.91068 A38 1.87843 0.00000 0.00000 0.00028 0.00028 1.87871 A39 1.94939 0.00000 0.00000 0.00010 0.00009 1.94948 A40 1.90780 0.00000 0.00000 -0.00010 -0.00010 1.90770 A41 1.84467 0.00000 0.00000 -0.00019 -0.00019 1.84448 A42 1.96735 0.00000 0.00000 0.00007 0.00007 1.96742 A43 1.94947 0.00000 0.00000 0.00001 0.00001 1.94948 A44 1.90771 0.00000 0.00000 0.00003 0.00003 1.90774 A45 1.91067 -0.00001 0.00000 -0.00011 -0.00011 1.91056 A46 1.87887 0.00001 0.00000 -0.00020 -0.00020 1.87867 A47 1.84437 0.00000 0.00000 0.00020 0.00020 1.84457 A48 1.72761 0.00000 0.00000 0.00163 0.00164 1.72925 A49 1.63456 0.00000 0.00000 0.00163 0.00163 1.63619 A50 1.73972 0.00001 0.00000 0.00015 0.00015 1.73987 A51 2.09859 -0.00001 0.00000 -0.00076 -0.00077 2.09783 A52 2.08043 0.00000 0.00000 -0.00035 -0.00036 2.08008 A53 2.01721 0.00000 0.00000 -0.00040 -0.00040 2.01681 A54 2.15545 -0.00001 0.00000 -0.00002 -0.00002 2.15543 A55 2.15611 -0.00001 0.00000 -0.00053 -0.00053 2.15558 D1 2.59503 -0.00002 0.00000 -0.00079 -0.00079 2.59424 D2 -2.59447 -0.00001 0.00000 0.00004 0.00004 -2.59443 D3 0.48226 -0.00001 0.00000 -0.00033 -0.00033 0.48193 D4 1.57595 0.00000 0.00000 0.00050 0.00050 1.57644 D5 -1.57607 -0.00002 0.00000 -0.00032 -0.00032 -1.57639 D6 -0.48239 -0.00001 0.00000 0.00051 0.00051 -0.48188 D7 2.23877 -0.00001 0.00000 0.00029 0.00029 2.23906 D8 -1.93016 -0.00001 0.00000 -0.00001 -0.00001 -1.93017 D9 0.15536 -0.00001 0.00000 0.00019 0.00019 0.15555 D10 -2.23793 0.00000 0.00000 -0.00144 -0.00144 -2.23937 D11 1.93148 0.00000 0.00000 -0.00180 -0.00180 1.92968 D12 -0.15431 -0.00001 0.00000 -0.00163 -0.00163 -0.15594 D13 -0.00667 0.00004 0.00000 0.00902 0.00902 0.00235 D14 -2.51317 0.00001 0.00000 0.00339 0.00338 -2.50979 D15 1.76158 0.00001 0.00000 0.00436 0.00436 1.76594 D16 2.50821 0.00000 0.00000 0.00329 0.00329 2.51150 D17 0.00171 -0.00002 0.00000 -0.00235 -0.00235 -0.00063 D18 -2.00673 -0.00002 0.00000 -0.00137 -0.00137 -2.00809 D19 -1.76813 0.00002 0.00000 0.00452 0.00452 -1.76361 D20 2.00856 -0.00001 0.00000 -0.00112 -0.00112 2.00744 D21 0.00012 -0.00001 0.00000 -0.00014 -0.00014 -0.00002 D22 0.09538 0.00002 0.00000 0.00244 0.00244 0.09782 D23 2.69638 -0.00001 0.00000 -0.00261 -0.00261 2.69377 D24 -1.91133 0.00001 0.00000 0.00045 0.00045 -1.91088 D25 0.98569 0.00000 0.00000 0.00031 0.00031 0.98600 D26 -1.13316 0.00001 0.00000 0.00045 0.00045 -1.13271 D27 3.11275 0.00001 0.00000 0.00047 0.00047 3.11322 D28 -1.25444 -0.00001 0.00000 0.00031 0.00030 -1.25414 D29 2.90990 0.00000 0.00000 0.00044 0.00044 2.91034 D30 0.87262 0.00000 0.00000 0.00046 0.00046 0.87308 D31 3.01904 -0.00002 0.00000 0.00039 0.00039 3.01943 D32 0.90019 -0.00001 0.00000 0.00052 0.00052 0.90072 D33 -1.13709 -0.00001 0.00000 0.00054 0.00055 -1.13654 D34 -0.09812 0.00002 0.00000 0.00131 0.00131 -0.09681 D35 -2.69161 -0.00001 0.00000 -0.00379 -0.00379 -2.69540 D36 1.91150 0.00001 0.00000 -0.00061 -0.00061 1.91088 D37 -0.98619 0.00000 0.00000 0.00029 0.00029 -0.98590 D38 1.13237 0.00002 0.00000 0.00051 0.00051 1.13287 D39 -3.11354 0.00001 0.00000 0.00052 0.00052 -3.11302 D40 1.25382 0.00000 0.00000 0.00042 0.00042 1.25424 D41 -2.91081 0.00001 0.00000 0.00064 0.00064 -2.91017 D42 -0.87353 0.00001 0.00000 0.00065 0.00065 -0.87288 D43 -3.01968 0.00000 0.00000 0.00037 0.00037 -3.01931 D44 -0.90112 0.00001 0.00000 0.00059 0.00059 -0.90053 D45 1.13616 0.00000 0.00000 0.00060 0.00060 1.13675 D46 1.26687 0.00001 0.00000 0.00229 0.00229 1.26916 D47 -0.45282 0.00000 0.00000 0.00139 0.00139 -0.45143 D48 -1.26970 0.00000 0.00000 0.00086 0.00085 -1.26884 D49 0.45094 0.00000 0.00000 0.00088 0.00088 0.45182 D50 0.00169 -0.00002 0.00000 -0.00233 -0.00233 -0.00065 D51 2.90226 -0.00001 0.00000 -0.00120 -0.00120 2.90106 D52 -2.90053 -0.00001 0.00000 -0.00125 -0.00125 -2.90178 D53 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D54 -1.13739 0.00001 0.00000 -0.00027 -0.00027 -1.13765 D55 0.60104 0.00001 0.00000 0.00248 0.00248 0.60352 D56 -2.99548 0.00000 0.00000 -0.00135 -0.00135 -2.99683 D57 1.76372 0.00000 0.00000 -0.00138 -0.00138 1.76234 D58 -2.78104 0.00000 0.00000 0.00136 0.00136 -2.77967 D59 -0.09437 -0.00001 0.00000 -0.00247 -0.00247 -0.09684 D60 1.13791 0.00001 0.00000 -0.00024 -0.00024 1.13767 D61 -0.60484 0.00001 0.00000 0.00254 0.00254 -0.60229 D62 2.99761 0.00000 0.00000 -0.00148 -0.00148 2.99613 D63 -1.76150 0.00001 0.00000 -0.00140 -0.00140 -1.76291 D64 2.77893 0.00000 0.00000 0.00138 0.00138 2.78031 D65 0.09819 -0.00001 0.00000 -0.00264 -0.00264 0.09555 D66 -1.22149 -0.00001 0.00000 -0.00043 -0.00043 -1.22193 D67 0.95967 -0.00001 0.00000 -0.00037 -0.00037 0.95930 D68 2.95658 -0.00001 0.00000 -0.00043 -0.00043 2.95615 D69 0.57370 0.00000 0.00000 -0.00321 -0.00321 0.57048 D70 2.75486 0.00000 0.00000 -0.00314 -0.00315 2.75171 D71 -1.53141 0.00000 0.00000 -0.00321 -0.00321 -1.53463 D72 -3.01279 0.00001 0.00000 0.00064 0.00064 -3.01215 D73 -0.83163 0.00001 0.00000 0.00071 0.00071 -0.83093 D74 1.16528 0.00001 0.00000 0.00064 0.00064 1.16592 D75 -0.00274 0.00000 0.00000 0.00333 0.00333 0.00058 D76 2.15711 -0.00001 0.00000 0.00324 0.00324 2.16035 D77 -2.09136 0.00000 0.00000 0.00351 0.00351 -2.08784 D78 -2.16263 0.00000 0.00000 0.00330 0.00330 -2.15933 D79 -0.00277 0.00000 0.00000 0.00321 0.00321 0.00044 D80 2.03194 0.00000 0.00000 0.00349 0.00349 2.03543 D81 2.08547 0.00000 0.00000 0.00354 0.00354 2.08901 D82 -2.03786 0.00000 0.00000 0.00346 0.00346 -2.03440 D83 -0.00314 0.00000 0.00000 0.00373 0.00373 0.00058 D84 -1.77149 0.00000 0.00000 -0.00280 -0.00280 -1.77429 D85 0.42012 0.00000 0.00000 -0.00284 -0.00284 0.41728 D86 2.49315 0.00000 0.00000 -0.00303 -0.00303 2.49012 D87 1.22238 0.00000 0.00000 -0.00038 -0.00038 1.22200 D88 -0.56856 0.00000 0.00000 -0.00314 -0.00314 -0.57170 D89 3.01225 0.00001 0.00000 0.00054 0.00054 3.01279 D90 -0.95880 0.00000 0.00000 -0.00036 -0.00036 -0.95916 D91 -2.74973 0.00000 0.00000 -0.00313 -0.00312 -2.75285 D92 0.83108 0.00001 0.00000 0.00056 0.00056 0.83164 D93 -2.95560 0.00000 0.00000 -0.00043 -0.00043 -2.95603 D94 1.53665 0.00000 0.00000 -0.00320 -0.00320 1.53346 D95 -1.16572 0.00001 0.00000 0.00049 0.00048 -1.16524 D96 -0.41588 0.00001 0.00000 -0.00223 -0.00223 -0.41811 D97 1.77562 0.00000 0.00000 -0.00221 -0.00221 1.77340 D98 -2.48866 0.00001 0.00000 -0.00239 -0.00239 -2.49106 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-7.716728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429719 -0.001206 0.337507 2 6 0 -0.738634 0.695675 -0.996915 3 6 0 -0.738639 -0.694000 -0.998650 4 1 0 -3.506781 -0.001441 0.123049 5 1 0 -0.458299 1.344035 -1.809717 6 1 0 -0.456560 -1.340878 -1.811948 7 1 0 -2.263051 -0.002395 1.423792 8 8 0 -1.820122 -1.148418 -0.247887 9 8 0 -1.820979 1.147628 -0.245432 10 6 0 2.117558 0.705004 -0.656295 11 6 0 2.118317 -0.701872 -0.657608 12 6 0 1.174915 -1.363836 0.113893 13 6 0 0.727658 -0.780145 1.438246 14 6 0 0.726807 0.777536 1.439667 15 6 0 1.172680 1.364203 0.116046 16 1 0 2.684717 1.246796 -1.409586 17 1 0 2.686031 -1.241603 -1.411983 18 1 0 1.073717 -2.443285 0.018209 19 1 0 -0.254286 -1.185691 1.702857 20 1 0 -0.255434 1.181513 1.705445 21 1 0 1.070730 2.443809 0.022852 22 1 0 1.417017 -1.143420 2.211775 23 1 0 1.416195 1.140194 2.213428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264088 0.000000 3 C 2.263853 1.389676 0.000000 4 H 1.098206 3.066420 3.066016 0.000000 5 H 3.210411 1.076850 2.211336 3.852160 0.000000 6 H 3.210644 2.211650 1.076789 3.852552 2.684914 7 H 1.098997 2.944651 2.944549 1.799666 3.940252 8 O 1.424918 2.265246 1.392747 2.073154 3.241326 9 O 1.424851 1.393004 2.265036 2.073178 2.083858 10 C 4.707876 2.876446 3.198794 5.721856 2.893749 11 C 4.708058 3.198505 2.877250 5.722041 3.485978 12 C 3.860071 3.022772 2.312600 4.875908 3.701382 13 C 3.433278 3.202821 2.845331 4.501844 4.058066 14 C 3.432907 2.844494 3.202864 4.501506 3.504839 15 C 3.858842 2.310569 3.021901 4.874668 2.523700 16 H 5.546828 3.491900 3.956631 6.499363 3.169875 17 H 5.547089 3.956470 3.492718 6.499634 4.090296 18 H 4.282495 3.764062 2.716364 5.191778 4.475732 19 H 2.828373 3.326094 2.788279 3.804861 4.333510 20 H 2.828001 2.787878 3.326133 3.804552 3.524760 21 H 4.281384 2.714718 3.763394 5.190655 2.627879 22 H 4.428872 4.280746 3.893027 5.469065 5.086909 23 H 4.428648 3.891938 4.280773 5.468885 4.443082 6 7 8 9 10 6 H 0.000000 7 H 3.940172 0.000000 8 O 2.083897 2.074624 0.000000 9 O 3.241647 2.074678 2.296047 0.000000 10 C 3.485290 4.900705 4.371189 3.984570 0.000000 11 C 2.893237 4.900804 3.984793 4.371337 1.406877 12 C 2.524104 3.922877 3.024489 3.925805 2.400388 13 C 3.504362 3.090218 3.077312 3.612012 2.919689 14 C 4.057220 3.089951 3.611646 3.076969 2.516447 15 C 3.699871 3.921994 3.924611 3.023171 1.387029 16 H 4.089691 5.836859 5.232606 4.654717 1.087500 17 H 3.169496 5.837008 4.655021 5.232820 2.164140 18 H 2.628026 4.366650 3.181476 4.619894 3.384712 19 H 3.524039 2.348022 2.501726 3.419756 3.842651 20 H 4.333008 2.347657 3.419405 2.501599 3.381710 21 H 4.474703 4.365850 4.618920 3.180258 2.140218 22 H 4.442929 3.932652 4.065591 4.665981 3.483282 23 H 5.085920 3.932669 4.665786 4.065137 2.986069 11 12 13 14 15 11 C 0.000000 12 C 1.386872 0.000000 13 C 2.516477 1.514808 0.000000 14 C 2.919505 2.558115 1.557682 0.000000 15 C 2.400299 2.728040 2.558219 1.514910 0.000000 16 H 2.164161 3.378741 4.006085 3.488820 2.151185 17 H 1.087516 2.150979 3.488835 4.005919 3.378657 18 H 2.140194 1.088396 2.214113 3.537595 3.810030 19 H 3.381585 2.144565 1.094852 2.210446 3.325080 20 H 3.842635 3.325317 2.210422 1.094820 2.144545 21 H 3.384639 3.810158 3.537643 2.214072 1.088407 22 H 2.986661 2.123277 1.097967 2.182341 3.277187 23 H 3.482676 3.276649 2.182359 1.097945 2.123321 16 17 18 19 20 16 H 0.000000 17 H 2.488400 0.000000 18 H 4.272074 2.467599 0.000000 19 H 4.923620 4.283785 2.486599 0.000000 20 H 4.283943 4.923622 4.213379 2.367205 0.000000 21 H 2.467727 4.272027 4.887097 4.213236 2.486608 22 H 4.520449 3.840789 2.572787 1.747580 2.908397 23 H 3.840149 4.519850 4.216349 2.908768 1.747597 21 22 23 21 H 0.000000 22 H 4.216576 0.000000 23 H 2.572427 2.283615 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 -2.403059 -0.000565 0.416842 2 6 0 -0.755600 0.695533 -0.971475 3 6 0 -0.755952 -0.694142 -0.972770 4 1 0 -3.486459 -0.000631 0.237119 5 1 0 -0.501405 1.343580 -1.793074 6 1 0 -0.500300 -1.341334 -1.794511 7 1 0 -2.201556 -0.001455 1.497207 8 8 0 -1.812836 -1.148091 -0.187485 9 8 0 -1.813133 1.147955 -0.185728 10 6 0 2.110067 0.704341 -0.722853 11 6 0 2.110489 -0.702536 -0.723746 12 6 0 1.192238 -1.364054 0.077893 13 6 0 0.787909 -0.779856 1.415755 14 6 0 0.787430 0.777825 1.416711 15 6 0 1.190644 1.363985 0.079255 16 1 0 2.652830 1.245776 -1.494159 17 1 0 2.653546 -1.242623 -1.495811 18 1 0 1.087791 -2.443510 -0.014148 19 1 0 -0.185105 -1.185106 1.711925 20 1 0 -0.185674 1.182099 1.713801 21 1 0 1.085977 2.443585 -0.010953 22 1 0 1.501703 -1.143044 2.166838 23 1 0 1.501412 1.140571 2.167796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116972 1.0146224 0.9501655 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8514486504 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001549 0.000004 -0.000369 Ang= -0.18 deg. 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) = -500.506564900 A.U. after 8 cycles NFock= 8 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 0.000020777 0.000006111 -0.000014339 2 6 -0.000057636 0.000017799 -0.000012154 3 6 0.000072674 -0.000027467 0.000026096 4 1 0.000000291 0.000005039 -0.000000636 5 1 0.000011721 -0.000002310 0.000009503 6 1 -0.000016319 -0.000000913 -0.000015011 7 1 0.000017689 0.000000902 0.000001140 8 8 -0.000022057 0.000026406 0.000001542 9 8 0.000003356 -0.000020539 0.000016300 10 6 -0.000033366 -0.000002919 0.000012525 11 6 0.000041573 0.000015360 -0.000012553 12 6 -0.000055956 -0.000010227 -0.000010887 13 6 0.000005135 0.000001844 0.000026819 14 6 0.000001800 0.000005460 -0.000005351 15 6 0.000030776 -0.000016349 0.000005219 16 1 -0.000002558 0.000000450 -0.000003114 17 1 0.000000466 0.000002148 0.000000581 18 1 0.000016425 -0.000002686 0.000005519 19 1 -0.000004211 -0.000001699 -0.000021013 20 1 -0.000016605 0.000003269 -0.000005323 21 1 -0.000008413 -0.000001678 -0.000007369 22 1 -0.000005946 0.000001752 0.000001475 23 1 0.000000382 0.000000249 0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072674 RMS 0.000018732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028575 RMS 0.000005664 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03928 0.00095 0.00116 0.00218 0.00480 Eigenvalues --- 0.00541 0.01372 0.01417 0.01470 0.01481 Eigenvalues --- 0.01771 0.01966 0.02298 0.02327 0.02520 Eigenvalues --- 0.02857 0.03071 0.03281 0.03302 0.03663 Eigenvalues --- 0.04018 0.04247 0.04684 0.04930 0.05223 Eigenvalues --- 0.05231 0.05355 0.05415 0.06057 0.06359 Eigenvalues --- 0.08157 0.08265 0.08779 0.09283 0.11107 Eigenvalues --- 0.11643 0.12041 0.12657 0.15410 0.16161 Eigenvalues --- 0.16862 0.18783 0.22892 0.23774 0.25402 Eigenvalues --- 0.25873 0.27420 0.28175 0.29653 0.30201 Eigenvalues --- 0.30797 0.31875 0.33143 0.33771 0.34970 Eigenvalues --- 0.34993 0.35869 0.35957 0.38584 0.38714 Eigenvalues --- 0.40559 0.40824 0.43030 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56563 -0.56471 -0.17067 0.16995 0.14846 D23 R5 D19 D15 D61 1 -0.14786 0.13179 -0.11582 0.11480 -0.10641 RFO step: Lambda0=5.928743278D-09 Lambda=-3.06295679D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065577 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07531 0.00000 0.00000 -0.00006 -0.00006 2.07525 R2 2.07680 -0.00001 0.00000 0.00004 0.00004 2.07684 R3 2.69270 -0.00001 0.00000 -0.00015 -0.00015 2.69255 R4 2.69258 -0.00002 0.00000 -0.00004 -0.00004 2.69254 R5 2.62611 0.00001 0.00000 0.00002 0.00002 2.62612 R6 2.03495 -0.00001 0.00000 -0.00006 -0.00006 2.03489 R7 2.63240 -0.00001 0.00000 -0.00024 -0.00024 2.63215 R8 4.36634 0.00000 0.00000 0.00206 0.00206 4.36840 R9 2.03484 0.00001 0.00000 0.00006 0.00006 2.03489 R10 2.63191 0.00000 0.00000 0.00023 0.00023 2.63214 R11 4.37018 -0.00001 0.00000 -0.00149 -0.00149 4.36869 R12 4.43712 0.00000 0.00000 -0.00614 -0.00613 4.43098 R13 4.43643 -0.00001 0.00000 -0.00520 -0.00520 4.43123 R14 2.65861 -0.00001 0.00000 0.00001 0.00001 2.65862 R15 2.62110 -0.00002 0.00000 -0.00018 -0.00018 2.62092 R16 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R17 2.62081 0.00003 0.00000 0.00012 0.00012 2.62093 R18 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05509 R19 2.86257 0.00001 0.00000 0.00011 0.00011 2.86269 R20 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R21 2.94359 0.00000 0.00000 0.00002 0.00002 2.94361 R22 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 R23 2.07486 0.00000 0.00000 -0.00003 -0.00003 2.07483 R24 2.86277 -0.00001 0.00000 -0.00007 -0.00007 2.86269 R25 2.06891 0.00000 0.00000 0.00004 0.00003 2.06894 R26 2.07481 0.00000 0.00000 0.00001 0.00001 2.07483 R27 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 A1 1.91958 0.00000 0.00000 0.00006 0.00006 1.91964 A2 1.91684 0.00000 0.00000 0.00006 0.00006 1.91690 A3 1.91695 0.00000 0.00000 -0.00005 -0.00005 1.91691 A4 1.91806 0.00000 0.00000 0.00007 0.00007 1.91813 A5 1.91821 0.00000 0.00000 -0.00009 -0.00009 1.91813 A6 1.87370 0.00001 0.00000 -0.00006 -0.00006 1.87364 A7 2.21573 0.00000 0.00000 0.00035 0.00035 2.21608 A8 1.90193 0.00000 0.00000 0.00021 0.00021 1.90214 A9 1.86496 -0.00001 0.00000 -0.00046 -0.00046 1.86450 A10 1.99777 0.00000 0.00000 0.00021 0.00021 1.99798 A11 1.54482 0.00000 0.00000 -0.00064 -0.00064 1.54418 A12 1.86398 0.00000 0.00000 -0.00013 -0.00013 1.86385 A13 2.21641 0.00000 0.00000 -0.00029 -0.00029 2.21612 A14 1.90245 -0.00001 0.00000 -0.00031 -0.00031 1.90213 A15 1.86402 0.00001 0.00000 0.00044 0.00044 1.86446 A16 1.99825 0.00001 0.00000 -0.00026 -0.00026 1.99799 A17 1.54339 0.00000 0.00000 0.00074 0.00074 1.54413 A18 1.86366 0.00001 0.00000 0.00024 0.00024 1.86389 A19 1.82117 0.00000 0.00000 0.00121 0.00121 1.82238 A20 1.82113 0.00000 0.00000 0.00133 0.00133 1.82246 A21 1.05674 0.00000 0.00000 0.00153 0.00153 1.05827 A22 1.86604 0.00000 0.00000 -0.00005 -0.00005 1.86599 A23 1.86614 0.00000 0.00000 -0.00015 -0.00015 1.86599 A24 2.06706 0.00001 0.00000 0.00017 0.00017 2.06723 A25 2.09125 -0.00001 0.00000 -0.00004 -0.00004 2.09121 A26 2.09926 -0.00001 0.00000 -0.00007 -0.00007 2.09920 A27 2.06738 -0.00001 0.00000 -0.00013 -0.00013 2.06724 A28 2.09119 0.00001 0.00000 0.00002 0.00002 2.09121 A29 2.09913 0.00001 0.00000 0.00006 0.00006 2.09919 A30 1.72844 0.00000 0.00000 0.00039 0.00039 1.72883 A31 1.63552 0.00000 0.00000 0.00014 0.00014 1.63565 A32 1.73963 0.00001 0.00000 0.00021 0.00021 1.73985 A33 2.09818 0.00000 0.00000 -0.00009 -0.00009 2.09809 A34 2.08028 0.00000 0.00000 -0.00013 -0.00013 2.08015 A35 2.01702 0.00000 0.00000 -0.00011 -0.00011 2.01692 A36 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A37 1.91068 0.00000 0.00000 -0.00021 -0.00021 1.91047 A38 1.87871 0.00000 0.00000 0.00007 0.00007 1.87878 A39 1.94948 0.00000 0.00000 0.00004 0.00004 1.94952 A40 1.90770 0.00000 0.00000 0.00004 0.00004 1.90773 A41 1.84448 0.00000 0.00000 0.00007 0.00007 1.84454 A42 1.96742 0.00000 0.00000 0.00000 0.00000 1.96742 A43 1.94948 0.00000 0.00000 0.00003 0.00003 1.94951 A44 1.90774 0.00000 0.00000 -0.00002 -0.00002 1.90772 A45 1.91056 0.00000 0.00000 -0.00006 -0.00006 1.91051 A46 1.87867 0.00000 0.00000 0.00005 0.00005 1.87872 A47 1.84457 0.00000 0.00000 -0.00001 -0.00001 1.84456 A48 1.72925 0.00000 0.00000 -0.00037 -0.00037 1.72888 A49 1.63619 0.00000 0.00000 -0.00042 -0.00042 1.63577 A50 1.73987 -0.00001 0.00000 -0.00008 -0.00008 1.73979 A51 2.09783 0.00001 0.00000 0.00021 0.00021 2.09804 A52 2.08008 0.00000 0.00000 0.00008 0.00008 2.08016 A53 2.01681 0.00000 0.00000 0.00009 0.00009 2.01690 A54 2.15543 0.00000 0.00000 -0.00033 -0.00033 2.15510 A55 2.15558 0.00000 0.00000 -0.00061 -0.00061 2.15497 D1 2.59424 0.00000 0.00000 -0.00090 -0.00090 2.59334 D2 -2.59443 0.00001 0.00000 0.00110 0.00110 -2.59333 D3 0.48193 0.00000 0.00000 -0.00105 -0.00105 0.48088 D4 1.57644 0.00001 0.00000 0.00094 0.00094 1.57738 D5 -1.57639 0.00000 0.00000 -0.00098 -0.00098 -1.57737 D6 -0.48188 0.00000 0.00000 0.00102 0.00102 -0.48086 D7 2.23906 0.00000 0.00000 0.00206 0.00206 2.24112 D8 -1.93017 0.00000 0.00000 0.00221 0.00221 -1.92795 D9 0.15555 0.00000 0.00000 0.00211 0.00211 0.15766 D10 -2.23937 0.00000 0.00000 -0.00173 -0.00173 -2.24110 D11 1.92968 0.00000 0.00000 -0.00172 -0.00171 1.92796 D12 -0.15594 0.00000 0.00000 -0.00172 -0.00172 -0.15765 D13 0.00235 -0.00002 0.00000 -0.00228 -0.00228 0.00007 D14 -2.50979 0.00000 0.00000 -0.00071 -0.00071 -2.51050 D15 1.76594 -0.00001 0.00000 -0.00106 -0.00106 1.76488 D16 2.51150 -0.00001 0.00000 -0.00092 -0.00092 2.51059 D17 -0.00063 0.00001 0.00000 0.00064 0.00064 0.00001 D18 -2.00809 0.00000 0.00000 0.00030 0.00030 -2.00779 D19 -1.76361 -0.00001 0.00000 -0.00120 -0.00120 -1.76481 D20 2.00744 0.00001 0.00000 0.00036 0.00036 2.00780 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 0.09782 -0.00001 0.00000 0.00068 0.00068 0.09850 D23 2.69377 0.00000 0.00000 0.00190 0.00190 2.69567 D24 -1.91088 0.00000 0.00000 0.00118 0.00118 -1.90970 D25 0.98600 0.00000 0.00000 -0.00005 -0.00005 0.98595 D26 -1.13271 -0.00001 0.00000 -0.00011 -0.00011 -1.13282 D27 3.11322 0.00000 0.00000 -0.00010 -0.00010 3.11312 D28 -1.25414 0.00000 0.00000 -0.00009 -0.00009 -1.25423 D29 2.91034 0.00000 0.00000 -0.00015 -0.00015 2.91019 D30 0.87308 0.00000 0.00000 -0.00014 -0.00014 0.87294 D31 3.01943 0.00000 0.00000 -0.00010 -0.00010 3.01933 D32 0.90072 0.00000 0.00000 -0.00015 -0.00015 0.90056 D33 -1.13654 0.00000 0.00000 -0.00014 -0.00014 -1.13668 D34 -0.09681 -0.00001 0.00000 -0.00171 -0.00171 -0.09852 D35 -2.69540 0.00001 0.00000 -0.00035 -0.00035 -2.69576 D36 1.91088 0.00000 0.00000 -0.00123 -0.00123 1.90965 D37 -0.98590 0.00000 0.00000 -0.00001 -0.00001 -0.98591 D38 1.13287 0.00000 0.00000 -0.00001 -0.00001 1.13287 D39 -3.11302 0.00000 0.00000 -0.00005 -0.00005 -3.11308 D40 1.25424 0.00000 0.00000 0.00003 0.00003 1.25428 D41 -2.91017 0.00000 0.00000 0.00004 0.00004 -2.91013 D42 -0.87288 0.00000 0.00000 -0.00001 -0.00001 -0.87289 D43 -3.01931 0.00001 0.00000 0.00002 0.00002 -3.01929 D44 -0.90053 0.00001 0.00000 0.00003 0.00003 -0.90051 D45 1.13675 0.00001 0.00000 -0.00002 -0.00002 1.13673 D46 1.26916 0.00000 0.00000 0.00193 0.00193 1.27109 D47 -0.45143 0.00000 0.00000 0.00077 0.00077 -0.45066 D48 -1.26884 0.00000 0.00000 -0.00201 -0.00201 -1.27085 D49 0.45182 0.00000 0.00000 -0.00104 -0.00104 0.45078 D50 -0.00065 0.00001 0.00000 0.00064 0.00064 -0.00001 D51 2.90106 0.00000 0.00000 0.00038 0.00038 2.90144 D52 -2.90178 0.00000 0.00000 0.00035 0.00035 -2.90143 D53 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D54 -1.13765 -0.00001 0.00000 -0.00005 -0.00005 -1.13770 D55 0.60352 0.00000 0.00000 -0.00072 -0.00072 0.60280 D56 -2.99683 0.00000 0.00000 0.00025 0.00025 -2.99658 D57 1.76234 0.00000 0.00000 0.00025 0.00025 1.76259 D58 -2.77967 0.00000 0.00000 -0.00042 -0.00042 -2.78009 D59 -0.09684 0.00000 0.00000 0.00055 0.00055 -0.09629 D60 1.13767 0.00000 0.00000 -0.00004 -0.00004 1.13763 D61 -0.60229 0.00000 0.00000 -0.00042 -0.00042 -0.60271 D62 2.99613 0.00000 0.00000 0.00041 0.00041 2.99654 D63 -1.76291 0.00000 0.00000 0.00023 0.00023 -1.76268 D64 2.78031 0.00000 0.00000 -0.00015 -0.00015 2.78016 D65 0.09555 0.00001 0.00000 0.00068 0.00068 0.09623 D66 -1.22193 0.00000 0.00000 -0.00018 -0.00018 -1.22211 D67 0.95930 0.00000 0.00000 -0.00029 -0.00029 0.95901 D68 2.95615 0.00000 0.00000 -0.00028 -0.00028 2.95587 D69 0.57048 0.00000 0.00000 0.00034 0.00034 0.57082 D70 2.75171 0.00000 0.00000 0.00023 0.00023 2.75194 D71 -1.53463 0.00000 0.00000 0.00024 0.00024 -1.53438 D72 -3.01215 -0.00001 0.00000 -0.00047 -0.00047 -3.01262 D73 -0.83093 -0.00001 0.00000 -0.00058 -0.00058 -0.83151 D74 1.16592 -0.00001 0.00000 -0.00057 -0.00057 1.16535 D75 0.00058 0.00000 0.00000 -0.00043 -0.00043 0.00015 D76 2.16035 0.00000 0.00000 -0.00048 -0.00048 2.15987 D77 -2.08784 0.00000 0.00000 -0.00049 -0.00049 -2.08833 D78 -2.15933 0.00000 0.00000 -0.00018 -0.00018 -2.15951 D79 0.00044 0.00000 0.00000 -0.00023 -0.00023 0.00021 D80 2.03543 0.00000 0.00000 -0.00024 -0.00024 2.03519 D81 2.08901 0.00000 0.00000 -0.00031 -0.00031 2.08870 D82 -2.03440 0.00000 0.00000 -0.00036 -0.00036 -2.03477 D83 0.00058 0.00000 0.00000 -0.00037 -0.00037 0.00022 D84 -1.77429 0.00000 0.00000 -0.00062 -0.00062 -1.77490 D85 0.41728 -0.00001 0.00000 -0.00074 -0.00074 0.41654 D86 2.49012 0.00000 0.00000 -0.00064 -0.00064 2.48948 D87 1.22200 0.00000 0.00000 -0.00002 -0.00002 1.22198 D88 -0.57170 0.00000 0.00000 0.00063 0.00063 -0.57107 D89 3.01279 0.00000 0.00000 -0.00030 -0.00030 3.01249 D90 -0.95916 0.00000 0.00000 -0.00001 -0.00001 -0.95916 D91 -2.75285 0.00000 0.00000 0.00064 0.00064 -2.75222 D92 0.83164 0.00000 0.00000 -0.00030 -0.00030 0.83134 D93 -2.95603 0.00000 0.00000 0.00000 0.00000 -2.95603 D94 1.53346 0.00000 0.00000 0.00065 0.00065 1.53410 D95 -1.16524 0.00000 0.00000 -0.00029 -0.00029 -1.16553 D96 -0.41811 0.00000 0.00000 0.00130 0.00130 -0.41681 D97 1.77340 0.00000 0.00000 0.00127 0.00127 1.77467 D98 -2.49106 0.00000 0.00000 0.00131 0.00131 -2.48975 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005236 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.501811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428892 -0.001435 0.337975 2 6 0 -0.738967 0.695462 -0.997485 3 6 0 -0.738363 -0.694222 -0.998868 4 1 0 -3.506294 -0.001690 0.125386 5 1 0 -0.457995 1.344018 -1.809868 6 1 0 -0.456777 -1.340945 -1.812499 7 1 0 -2.260280 -0.002448 1.423981 8 8 0 -1.820248 -1.148550 -0.248405 9 8 0 -1.821238 1.147367 -0.246104 10 6 0 2.117631 0.705021 -0.656084 11 6 0 2.118318 -0.701860 -0.657450 12 6 0 1.174389 -1.363673 0.113644 13 6 0 0.727030 -0.779997 1.438037 14 6 0 0.726381 0.777696 1.439584 15 6 0 1.173047 1.364398 0.116290 16 1 0 2.684948 1.246782 -1.409290 17 1 0 2.686173 -1.241604 -1.411699 18 1 0 1.073443 -2.443168 0.018142 19 1 0 -0.255036 -1.185468 1.702245 20 1 0 -0.255974 1.181812 1.704801 21 1 0 1.071050 2.443980 0.022927 22 1 0 1.416136 -1.143456 2.211683 23 1 0 1.415354 1.140186 2.213803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263839 0.000000 3 C 2.263845 1.389685 0.000000 4 H 1.098175 3.066751 3.066756 0.000000 5 H 3.210594 1.076818 2.211504 3.853345 0.000000 6 H 3.210618 2.211523 1.076818 3.853383 2.684965 7 H 1.099017 2.943632 2.943634 1.799694 3.939414 8 O 1.424838 2.265098 1.392869 2.073104 3.241418 9 O 1.424829 1.392876 2.265110 2.073102 2.083858 10 C 4.707240 2.876942 3.198762 5.721771 2.893680 11 C 4.707291 3.198782 2.877021 5.721829 3.485839 12 C 3.858711 3.022511 2.311810 4.874826 3.700833 13 C 3.431639 3.202794 2.844862 4.499983 4.057661 14 C 3.431666 2.844874 3.202821 4.500010 3.504626 15 C 3.858576 2.311658 3.022412 4.874680 2.524044 16 H 5.546381 3.492382 3.956640 6.499646 3.169860 17 H 5.546465 3.956688 3.492492 6.499744 4.090205 18 H 4.281437 3.763951 2.715836 5.190983 4.475456 19 H 2.826450 3.325753 2.787641 3.802432 4.332948 20 H 2.826634 2.787861 3.325963 3.802606 3.524206 21 H 4.281227 2.715643 3.763821 5.190750 2.628124 22 H 4.427102 4.280752 3.892469 5.466862 5.086528 23 H 4.427218 3.892460 4.280748 5.466990 4.443075 6 7 8 9 10 6 H 0.000000 7 H 3.939416 0.000000 8 O 2.083856 2.074621 0.000000 9 O 3.241457 2.074612 2.295918 0.000000 10 C 3.485806 4.898294 4.371362 3.984776 0.000000 11 C 2.893731 4.898332 3.984865 4.371378 1.406882 12 C 2.524132 3.920059 3.024104 3.925369 2.400350 13 C 3.504575 3.086876 3.077100 3.611749 2.919656 14 C 4.057652 3.086910 3.611792 3.077103 2.516482 15 C 3.700734 3.919956 3.925266 3.023933 1.386931 16 H 4.090152 5.834662 5.232787 4.654954 1.087508 17 H 3.169960 5.834722 4.655077 5.232834 2.164149 18 H 2.628253 4.364310 3.181278 4.619626 3.384671 19 H 3.523960 2.344775 2.501257 3.419236 3.842553 20 H 4.333131 2.344904 3.419438 2.501453 3.381584 21 H 4.475344 4.364141 4.619469 3.181024 2.140179 22 H 4.443066 3.929174 4.065247 4.665745 3.483252 23 H 5.086452 3.929341 4.665822 4.065307 2.986438 11 12 13 14 15 11 C 0.000000 12 C 1.386934 0.000000 13 C 2.516516 1.514868 0.000000 14 C 2.919611 2.558181 1.557693 0.000000 15 C 2.400340 2.728072 2.558197 1.514872 0.000000 16 H 2.164148 3.378697 4.006064 3.488855 2.151063 17 H 1.087508 2.151061 3.488885 4.006016 3.378690 18 H 2.140173 1.088402 2.214101 3.537642 3.810132 19 H 3.381546 2.144450 1.094837 2.210471 3.325130 20 H 3.842618 3.325239 2.210464 1.094838 2.144483 21 H 3.384670 3.810135 3.537642 2.214095 1.088402 22 H 2.986635 2.123371 1.097951 2.182366 3.277055 23 H 3.483014 3.276896 2.182362 1.097952 2.123334 16 17 18 19 20 16 H 0.000000 17 H 2.488387 0.000000 18 H 4.272030 2.467610 0.000000 19 H 4.923515 4.283750 2.486537 0.000000 20 H 4.283785 4.923591 4.213389 2.367282 0.000000 21 H 2.467630 4.272037 4.887151 4.213254 2.486516 22 H 4.520461 3.840771 2.572607 1.747601 2.908565 23 H 3.840578 4.520196 4.216426 2.908704 1.747613 21 22 23 21 H 0.000000 22 H 4.216566 0.000000 23 H 2.572618 2.283643 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 -2.402149 -0.000037 0.417455 2 6 0 -0.755781 0.694890 -0.972335 3 6 0 -0.755781 -0.694795 -0.972430 4 1 0 -3.485832 -0.000024 0.239638 5 1 0 -0.500830 1.342570 -1.793948 6 1 0 -0.500777 -1.342395 -1.794089 7 1 0 -2.198686 -0.000116 1.497475 8 8 0 -1.813145 -1.147959 -0.187122 9 8 0 -1.813138 1.147959 -0.186951 10 6 0 2.110324 0.703530 -0.723021 11 6 0 2.110401 -0.703352 -0.723084 12 6 0 1.191502 -1.364041 0.078601 13 6 0 0.787218 -0.778942 1.416151 14 6 0 0.787245 0.778751 1.416251 15 6 0 1.191343 1.364031 0.078720 16 1 0 2.653334 1.244346 -1.494598 17 1 0 2.653480 -1.244041 -1.494702 18 1 0 1.087102 -2.443580 -0.012587 19 1 0 -0.186004 -1.183744 1.712198 20 1 0 -0.185906 1.183537 1.712554 21 1 0 1.086830 2.443571 -0.012328 22 1 0 1.500710 -1.141982 2.167568 23 1 0 1.500915 1.141661 2.167563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116224 1.0147214 0.9502802 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8662445164 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 0.000025 0.000081 Ang= 0.04 deg. 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) = -500.506565050 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000005503 -0.000001763 0.000001679 2 6 0.000005054 0.000000300 -0.000002241 3 6 -0.000001200 0.000001870 -0.000003923 4 1 0.000000421 -0.000000250 -0.000000551 5 1 0.000001320 0.000001302 0.000000883 6 1 0.000001274 0.000000148 0.000001128 7 1 0.000001908 -0.000000455 -0.000000909 8 8 -0.000001379 -0.000006502 0.000002296 9 8 -0.000000634 0.000004988 -0.000003121 10 6 0.000002147 0.000001353 -0.000000596 11 6 -0.000002771 -0.000002685 0.000005262 12 6 0.000004478 0.000002584 -0.000000839 13 6 -0.000000907 0.000000524 -0.000001463 14 6 -0.000000049 -0.000000720 0.000001669 15 6 -0.000000170 -0.000000692 0.000002513 16 1 -0.000000856 -0.000000231 -0.000000454 17 1 -0.000000783 0.000000032 -0.000000559 18 1 -0.000001436 0.000000321 -0.000001748 19 1 -0.000001466 -0.000001123 0.000001934 20 1 -0.000000298 0.000001356 -0.000000330 21 1 0.000000027 -0.000000140 -0.000002192 22 1 0.000001640 -0.000000572 0.000000161 23 1 -0.000000816 0.000000356 0.000001400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006502 RMS 0.000002089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005446 RMS 0.000000931 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00087 0.00111 0.00217 0.00480 Eigenvalues --- 0.00536 0.01372 0.01414 0.01472 0.01481 Eigenvalues --- 0.01766 0.01966 0.02298 0.02326 0.02520 Eigenvalues --- 0.02856 0.03071 0.03279 0.03302 0.03663 Eigenvalues --- 0.04019 0.04247 0.04684 0.04925 0.05223 Eigenvalues --- 0.05232 0.05355 0.05410 0.06051 0.06359 Eigenvalues --- 0.08156 0.08267 0.08780 0.09289 0.11107 Eigenvalues --- 0.11643 0.12041 0.12657 0.15409 0.16161 Eigenvalues --- 0.16862 0.18789 0.22907 0.23774 0.25401 Eigenvalues --- 0.25873 0.27421 0.28174 0.29653 0.30201 Eigenvalues --- 0.30796 0.31875 0.33145 0.33776 0.34970 Eigenvalues --- 0.34993 0.35869 0.35957 0.38584 0.38714 Eigenvalues --- 0.40559 0.40827 0.43030 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56561 0.56458 0.17061 -0.16983 -0.14918 D23 R5 D19 D15 D61 1 0.14845 -0.13150 0.11596 -0.11479 0.10682 RFO step: Lambda0=4.675127993D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007587 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 R2 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R3 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R4 2.69254 0.00001 0.00000 0.00003 0.00003 2.69256 R5 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 R6 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R7 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R8 4.36840 0.00000 0.00000 0.00008 0.00008 4.36848 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.63214 0.00000 0.00000 0.00002 0.00002 2.63216 R11 4.36869 0.00000 0.00000 -0.00014 -0.00014 4.36855 R12 4.43098 0.00000 0.00000 -0.00027 -0.00027 4.43072 R13 4.43123 0.00000 0.00000 -0.00058 -0.00058 4.43065 R14 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R15 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R16 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R17 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R18 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R19 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R20 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R21 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R23 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R24 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R25 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R26 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R27 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A1 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A2 1.91690 0.00000 0.00000 0.00001 0.00001 1.91690 A3 1.91691 0.00000 0.00000 -0.00001 -0.00001 1.91690 A4 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A5 1.91813 0.00000 0.00000 0.00000 0.00000 1.91812 A6 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A7 2.21608 0.00000 0.00000 0.00002 0.00002 2.21610 A8 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A9 1.86450 0.00000 0.00000 -0.00001 -0.00001 1.86448 A10 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A11 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54413 A12 1.86385 0.00000 0.00000 0.00006 0.00006 1.86392 A13 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A14 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A15 1.86446 0.00000 0.00000 0.00001 0.00001 1.86447 A16 1.99799 0.00000 0.00000 -0.00002 -0.00002 1.99797 A17 1.54413 0.00000 0.00000 0.00000 0.00000 1.54413 A18 1.86389 0.00000 0.00000 0.00002 0.00002 1.86391 A19 1.82238 0.00000 0.00000 0.00024 0.00024 1.82262 A20 1.82246 0.00000 0.00000 0.00017 0.00017 1.82263 A21 1.05827 0.00000 0.00000 0.00012 0.00012 1.05839 A22 1.86599 0.00000 0.00000 -0.00002 -0.00002 1.86597 A23 1.86599 0.00000 0.00000 -0.00002 -0.00002 1.86597 A24 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A25 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A26 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A27 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06724 A28 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A29 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A30 1.72883 0.00000 0.00000 0.00001 0.00001 1.72884 A31 1.63565 0.00000 0.00000 0.00008 0.00008 1.63574 A32 1.73985 0.00000 0.00000 -0.00006 -0.00006 1.73979 A33 2.09809 0.00000 0.00000 -0.00003 -0.00003 2.09806 A34 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 A35 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A36 1.96740 0.00000 0.00000 0.00001 0.00001 1.96741 A37 1.91047 0.00000 0.00000 0.00003 0.00003 1.91049 A38 1.87878 0.00000 0.00000 -0.00003 -0.00003 1.87874 A39 1.94952 0.00000 0.00000 0.00000 0.00000 1.94952 A40 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A41 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A42 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96740 A43 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A44 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A45 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A46 1.87872 0.00000 0.00000 0.00003 0.00003 1.87875 A47 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A48 1.72888 0.00000 0.00000 -0.00003 -0.00003 1.72885 A49 1.63577 0.00000 0.00000 -0.00002 -0.00002 1.63575 A50 1.73979 0.00000 0.00000 -0.00001 -0.00001 1.73978 A51 2.09804 0.00000 0.00000 0.00002 0.00002 2.09806 A52 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A53 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A54 2.15510 0.00000 0.00000 -0.00017 -0.00017 2.15493 A55 2.15497 0.00000 0.00000 -0.00002 -0.00002 2.15495 D1 2.59334 0.00000 0.00000 -0.00010 -0.00010 2.59324 D2 -2.59333 0.00000 0.00000 0.00009 0.00009 -2.59324 D3 0.48088 0.00000 0.00000 -0.00012 -0.00012 0.48076 D4 1.57738 0.00000 0.00000 0.00008 0.00008 1.57746 D5 -1.57737 0.00000 0.00000 -0.00010 -0.00010 -1.57747 D6 -0.48086 0.00000 0.00000 0.00009 0.00009 -0.48077 D7 2.24112 0.00000 0.00000 0.00024 0.00024 2.24136 D8 -1.92795 0.00000 0.00000 0.00026 0.00026 -1.92769 D9 0.15766 0.00000 0.00000 0.00025 0.00025 0.15791 D10 -2.24110 0.00000 0.00000 -0.00026 -0.00026 -2.24137 D11 1.92796 0.00000 0.00000 -0.00028 -0.00028 1.92768 D12 -0.15765 0.00000 0.00000 -0.00027 -0.00027 -0.15792 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D14 -2.51050 0.00000 0.00000 -0.00003 -0.00003 -2.51053 D15 1.76488 0.00000 0.00000 -0.00006 -0.00006 1.76481 D16 2.51059 0.00000 0.00000 -0.00007 -0.00007 2.51052 D17 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -2.00779 0.00000 0.00000 -0.00006 -0.00006 -2.00786 D19 -1.76481 0.00000 0.00000 0.00000 0.00000 -1.76482 D20 2.00780 0.00000 0.00000 0.00003 0.00003 2.00783 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 0.09850 0.00000 0.00000 0.00018 0.00018 0.09868 D23 2.69567 0.00000 0.00000 0.00020 0.00020 2.69587 D24 -1.90970 0.00000 0.00000 0.00017 0.00017 -1.90953 D25 0.98595 0.00000 0.00000 0.00000 0.00000 0.98595 D26 -1.13282 0.00000 0.00000 -0.00001 -0.00001 -1.13283 D27 3.11312 0.00000 0.00000 -0.00002 -0.00002 3.11310 D28 -1.25423 0.00000 0.00000 0.00000 0.00000 -1.25423 D29 2.91019 0.00000 0.00000 -0.00002 -0.00002 2.91017 D30 0.87294 0.00000 0.00000 -0.00003 -0.00003 0.87291 D31 3.01933 0.00000 0.00000 0.00002 0.00002 3.01935 D32 0.90056 0.00000 0.00000 0.00001 0.00001 0.90057 D33 -1.13668 0.00000 0.00000 -0.00001 -0.00001 -1.13669 D34 -0.09852 0.00000 0.00000 -0.00014 -0.00014 -0.09866 D35 -2.69576 0.00000 0.00000 -0.00011 -0.00011 -2.69586 D36 1.90965 0.00000 0.00000 -0.00011 -0.00011 1.90954 D37 -0.98591 0.00000 0.00000 -0.00002 -0.00002 -0.98593 D38 1.13287 0.00000 0.00000 -0.00002 -0.00002 1.13284 D39 -3.11308 0.00000 0.00000 -0.00001 -0.00001 -3.11309 D40 1.25428 0.00000 0.00000 -0.00002 -0.00002 1.25425 D41 -2.91013 0.00000 0.00000 -0.00003 -0.00003 -2.91016 D42 -0.87289 0.00000 0.00000 -0.00002 -0.00002 -0.87291 D43 -3.01929 0.00000 0.00000 -0.00004 -0.00004 -3.01933 D44 -0.90051 0.00000 0.00000 -0.00005 -0.00005 -0.90056 D45 1.13673 0.00000 0.00000 -0.00003 -0.00003 1.13670 D46 1.27109 0.00000 0.00000 -0.00001 -0.00001 1.27108 D47 -0.45066 0.00000 0.00000 -0.00011 -0.00011 -0.45077 D48 -1.27085 0.00000 0.00000 -0.00021 -0.00021 -1.27105 D49 0.45078 0.00000 0.00000 0.00000 0.00000 0.45078 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.90144 0.00000 0.00000 -0.00005 -0.00005 2.90139 D52 -2.90143 0.00000 0.00000 0.00005 0.00005 -2.90138 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13770 0.00000 0.00000 0.00002 0.00002 -1.13768 D55 0.60280 0.00000 0.00000 -0.00002 -0.00002 0.60278 D56 -2.99658 0.00000 0.00000 0.00006 0.00006 -2.99652 D57 1.76259 0.00000 0.00000 -0.00003 -0.00003 1.76257 D58 -2.78009 0.00000 0.00000 -0.00006 -0.00006 -2.78015 D59 -0.09629 0.00000 0.00000 0.00001 0.00001 -0.09627 D60 1.13763 0.00000 0.00000 0.00004 0.00004 1.13767 D61 -0.60271 0.00000 0.00000 -0.00006 -0.00006 -0.60278 D62 2.99654 0.00000 0.00000 -0.00002 -0.00002 2.99652 D63 -1.76268 0.00000 0.00000 0.00009 0.00009 -1.76259 D64 2.78016 0.00000 0.00000 -0.00001 -0.00001 2.78015 D65 0.09623 0.00000 0.00000 0.00004 0.00004 0.09627 D66 -1.22211 0.00000 0.00000 0.00008 0.00008 -1.22203 D67 0.95901 0.00000 0.00000 0.00011 0.00011 0.95912 D68 2.95587 0.00000 0.00000 0.00011 0.00011 2.95598 D69 0.57082 0.00000 0.00000 0.00014 0.00014 0.57097 D70 2.75194 0.00000 0.00000 0.00017 0.00017 2.75211 D71 -1.53438 0.00000 0.00000 0.00018 0.00018 -1.53421 D72 -3.01262 0.00000 0.00000 0.00010 0.00010 -3.01252 D73 -0.83151 0.00000 0.00000 0.00013 0.00013 -0.83137 D74 1.16535 0.00000 0.00000 0.00014 0.00014 1.16549 D75 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D76 2.15987 0.00000 0.00000 -0.00016 -0.00016 2.15971 D77 -2.08833 0.00000 0.00000 -0.00017 -0.00017 -2.08850 D78 -2.15951 0.00000 0.00000 -0.00019 -0.00019 -2.15970 D79 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D80 2.03519 0.00000 0.00000 -0.00022 -0.00022 2.03498 D81 2.08870 0.00000 0.00000 -0.00020 -0.00020 2.08851 D82 -2.03477 0.00000 0.00000 -0.00021 -0.00021 -2.03498 D83 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D84 -1.77490 0.00000 0.00000 0.00013 0.00013 -1.77477 D85 0.41654 0.00000 0.00000 0.00016 0.00016 0.41670 D86 2.48948 0.00000 0.00000 0.00016 0.00016 2.48964 D87 1.22198 0.00000 0.00000 0.00005 0.00005 1.22203 D88 -0.57107 0.00000 0.00000 0.00010 0.00010 -0.57097 D89 3.01249 0.00000 0.00000 0.00003 0.00003 3.01252 D90 -0.95916 0.00000 0.00000 0.00005 0.00005 -0.95911 D91 -2.75222 0.00000 0.00000 0.00010 0.00010 -2.75212 D92 0.83134 0.00000 0.00000 0.00003 0.00003 0.83137 D93 -2.95603 0.00000 0.00000 0.00006 0.00006 -2.95597 D94 1.53410 0.00000 0.00000 0.00010 0.00010 1.53421 D95 -1.16553 0.00000 0.00000 0.00004 0.00004 -1.16549 D96 -0.41681 0.00000 0.00000 0.00009 0.00009 -0.41672 D97 1.77467 0.00000 0.00000 0.00008 0.00008 1.77475 D98 -2.48975 0.00000 0.00000 0.00010 0.00010 -2.48966 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.839316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,7) 1.099 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4248 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4248 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3897 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3117 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0768 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3118 -DE/DX = 0.0 ! ! R12 R(7,19) 2.3448 -DE/DX = 0.0 ! ! R13 R(7,20) 2.3449 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4069 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3869 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0875 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3869 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5149 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0948 -DE/DX = 0.0 ! ! R23 R(13,22) 1.098 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5149 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0948 -DE/DX = 0.0 ! ! R26 R(14,23) 1.098 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0884 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.9872 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8301 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8306 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.9007 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.9006 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3518 -DE/DX = 0.0 ! ! A7 A(3,2,5) 126.972 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9846 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8277 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.4758 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4749 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.791 -DE/DX = 0.0 ! ! A13 A(2,3,6) 126.9741 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9842 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8256 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.4762 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.472 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.7931 -DE/DX = 0.0 ! ! A19 A(1,7,19) 104.4148 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.419 -DE/DX = 0.0 ! ! A21 A(19,7,20) 60.6342 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.9134 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.9131 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4437 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.8175 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.275 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4443 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.8176 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2746 -DE/DX = 0.0 ! ! A30 A(3,12,11) 99.0546 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.716 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6859 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2115 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.1837 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5608 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7238 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4618 -DE/DX = 0.0 ! ! A38 A(12,13,22) 107.646 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6993 -DE/DX = 0.0 ! ! A40 A(14,13,22) 109.305 -DE/DX = 0.0 ! ! A41 A(19,13,22) 105.6846 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7247 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6986 -DE/DX = 0.0 ! ! A44 A(13,14,23) 109.3046 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.464 -DE/DX = 0.0 ! ! A46 A(15,14,23) 107.6429 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6855 -DE/DX = 0.0 ! ! A48 A(2,15,10) 99.0575 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7225 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6826 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2087 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.1845 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.56 -DE/DX = 0.0 ! ! A54 A(7,19,13) 123.478 -DE/DX = 0.0 ! ! A55 A(7,20,14) 123.4705 -DE/DX = 0.0 ! ! D1 D(4,1,7,19) 148.5876 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.5871 -DE/DX = 0.0 ! ! D3 D(8,1,7,19) 27.5522 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.3775 -DE/DX = 0.0 ! ! D5 D(9,1,7,19) -90.3765 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.5512 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.4066 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4636 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0334 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.4058 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4642 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0329 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0042 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.841 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1201 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.8459 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.0382 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) -101.1163 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) 115.0384 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0005 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6438 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4506 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) -109.4177 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 56.4905 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -64.9057 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) 178.3687 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -71.8621 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 166.7416 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) 50.016 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) 172.9948 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) 51.5986 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) -65.127 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6449 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4554 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.415 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.4887 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 64.9085 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) -178.3661 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.8647 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -166.7381 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) -50.0127 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -172.9925 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) -51.5953 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) 65.1301 -DE/DX = 0.0 ! ! D46 D(1,7,19,13) 72.828 -DE/DX = 0.0 ! ! D47 D(20,7,19,13) -25.8212 -DE/DX = 0.0 ! ! D48 D(1,7,20,14) -72.8143 -DE/DX = 0.0 ! ! D49 D(19,7,20,14) 25.8278 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0004 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.2403 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.2399 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) -65.1854 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.5378 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6914 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) 100.9891 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.2877 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5168 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.1815 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.533 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6893 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) -100.9943 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.2913 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5135 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) -70.0216 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) 54.9472 -DE/DX = 0.0 ! ! D68 D(3,12,13,22) 169.3588 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.7058 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.6746 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -87.9138 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.6106 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6418 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 66.7698 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0088 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7515 -DE/DX = 0.0 ! ! D77 D(12,13,14,23) -119.6526 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7308 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0119 -DE/DX = 0.0 ! ! D80 D(19,13,14,23) 116.6078 -DE/DX = 0.0 ! ! D81 D(22,13,14,15) 119.6737 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -116.5835 -DE/DX = 0.0 ! ! D83 D(22,13,14,23) 0.0124 -DE/DX = 0.0 ! ! D84 D(12,13,19,7) -101.6945 -DE/DX = 0.0 ! ! D85 D(14,13,19,7) 23.8659 -DE/DX = 0.0 ! ! D86 D(22,13,19,7) 142.6369 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) 70.0143 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.72 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.6027 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -54.9561 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.6903 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6324 -DE/DX = 0.0 ! ! D93 D(23,14,15,2) -169.3682 -DE/DX = 0.0 ! ! D94 D(23,14,15,10) 87.8975 -DE/DX = 0.0 ! ! D95 D(23,14,15,21) -66.7798 -DE/DX = 0.0 ! ! D96 D(13,14,20,7) -23.8815 -DE/DX = 0.0 ! ! D97 D(15,14,20,7) 101.6813 -DE/DX = 0.0 ! ! D98 D(23,14,20,7) -142.6522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428892 -0.001435 0.337975 2 6 0 -0.738967 0.695462 -0.997485 3 6 0 -0.738363 -0.694222 -0.998868 4 1 0 -3.506294 -0.001690 0.125386 5 1 0 -0.457995 1.344018 -1.809868 6 1 0 -0.456777 -1.340945 -1.812499 7 1 0 -2.260280 -0.002448 1.423981 8 8 0 -1.820248 -1.148550 -0.248405 9 8 0 -1.821238 1.147367 -0.246104 10 6 0 2.117631 0.705021 -0.656084 11 6 0 2.118318 -0.701860 -0.657450 12 6 0 1.174389 -1.363673 0.113644 13 6 0 0.727030 -0.779997 1.438037 14 6 0 0.726381 0.777696 1.439584 15 6 0 1.173047 1.364398 0.116290 16 1 0 2.684948 1.246782 -1.409290 17 1 0 2.686173 -1.241604 -1.411699 18 1 0 1.073443 -2.443168 0.018142 19 1 0 -0.255036 -1.185468 1.702245 20 1 0 -0.255974 1.181812 1.704801 21 1 0 1.071050 2.443980 0.022927 22 1 0 1.416136 -1.143456 2.211683 23 1 0 1.415354 1.140186 2.213803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263839 0.000000 3 C 2.263845 1.389685 0.000000 4 H 1.098175 3.066751 3.066756 0.000000 5 H 3.210594 1.076818 2.211504 3.853345 0.000000 6 H 3.210618 2.211523 1.076818 3.853383 2.684965 7 H 1.099017 2.943632 2.943634 1.799694 3.939414 8 O 1.424838 2.265098 1.392869 2.073104 3.241418 9 O 1.424829 1.392876 2.265110 2.073102 2.083858 10 C 4.707240 2.876942 3.198762 5.721771 2.893680 11 C 4.707291 3.198782 2.877021 5.721829 3.485839 12 C 3.858711 3.022511 2.311810 4.874826 3.700833 13 C 3.431639 3.202794 2.844862 4.499983 4.057661 14 C 3.431666 2.844874 3.202821 4.500010 3.504626 15 C 3.858576 2.311658 3.022412 4.874680 2.524044 16 H 5.546381 3.492382 3.956640 6.499646 3.169860 17 H 5.546465 3.956688 3.492492 6.499744 4.090205 18 H 4.281437 3.763951 2.715836 5.190983 4.475456 19 H 2.826450 3.325753 2.787641 3.802432 4.332948 20 H 2.826634 2.787861 3.325963 3.802606 3.524206 21 H 4.281227 2.715643 3.763821 5.190750 2.628124 22 H 4.427102 4.280752 3.892469 5.466862 5.086528 23 H 4.427218 3.892460 4.280748 5.466990 4.443075 6 7 8 9 10 6 H 0.000000 7 H 3.939416 0.000000 8 O 2.083856 2.074621 0.000000 9 O 3.241457 2.074612 2.295918 0.000000 10 C 3.485806 4.898294 4.371362 3.984776 0.000000 11 C 2.893731 4.898332 3.984865 4.371378 1.406882 12 C 2.524132 3.920059 3.024104 3.925369 2.400350 13 C 3.504575 3.086876 3.077100 3.611749 2.919656 14 C 4.057652 3.086910 3.611792 3.077103 2.516482 15 C 3.700734 3.919956 3.925266 3.023933 1.386931 16 H 4.090152 5.834662 5.232787 4.654954 1.087508 17 H 3.169960 5.834722 4.655077 5.232834 2.164149 18 H 2.628253 4.364310 3.181278 4.619626 3.384671 19 H 3.523960 2.344775 2.501257 3.419236 3.842553 20 H 4.333131 2.344904 3.419438 2.501453 3.381584 21 H 4.475344 4.364141 4.619469 3.181024 2.140179 22 H 4.443066 3.929174 4.065247 4.665745 3.483252 23 H 5.086452 3.929341 4.665822 4.065307 2.986438 11 12 13 14 15 11 C 0.000000 12 C 1.386934 0.000000 13 C 2.516516 1.514868 0.000000 14 C 2.919611 2.558181 1.557693 0.000000 15 C 2.400340 2.728072 2.558197 1.514872 0.000000 16 H 2.164148 3.378697 4.006064 3.488855 2.151063 17 H 1.087508 2.151061 3.488885 4.006016 3.378690 18 H 2.140173 1.088402 2.214101 3.537642 3.810132 19 H 3.381546 2.144450 1.094837 2.210471 3.325130 20 H 3.842618 3.325239 2.210464 1.094838 2.144483 21 H 3.384670 3.810135 3.537642 2.214095 1.088402 22 H 2.986635 2.123371 1.097951 2.182366 3.277055 23 H 3.483014 3.276896 2.182362 1.097952 2.123334 16 17 18 19 20 16 H 0.000000 17 H 2.488387 0.000000 18 H 4.272030 2.467610 0.000000 19 H 4.923515 4.283750 2.486537 0.000000 20 H 4.283785 4.923591 4.213389 2.367282 0.000000 21 H 2.467630 4.272037 4.887151 4.213254 2.486516 22 H 4.520461 3.840771 2.572607 1.747601 2.908565 23 H 3.840578 4.520196 4.216426 2.908704 1.747613 21 22 23 21 H 0.000000 22 H 4.216566 0.000000 23 H 2.572618 2.283643 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 -2.402149 -0.000037 0.417455 2 6 0 -0.755781 0.694890 -0.972335 3 6 0 -0.755781 -0.694795 -0.972430 4 1 0 -3.485832 -0.000024 0.239638 5 1 0 -0.500830 1.342570 -1.793948 6 1 0 -0.500777 -1.342395 -1.794089 7 1 0 -2.198686 -0.000116 1.497475 8 8 0 -1.813145 -1.147959 -0.187122 9 8 0 -1.813138 1.147959 -0.186951 10 6 0 2.110324 0.703530 -0.723021 11 6 0 2.110401 -0.703352 -0.723084 12 6 0 1.191502 -1.364041 0.078601 13 6 0 0.787218 -0.778942 1.416151 14 6 0 0.787245 0.778751 1.416251 15 6 0 1.191343 1.364031 0.078720 16 1 0 2.653334 1.244346 -1.494598 17 1 0 2.653480 -1.244041 -1.494702 18 1 0 1.087102 -2.443580 -0.012587 19 1 0 -0.186004 -1.183744 1.712198 20 1 0 -0.185906 1.183537 1.712554 21 1 0 1.086830 2.443571 -0.012328 22 1 0 1.500710 -1.141982 2.167568 23 1 0 1.500915 1.141661 2.167563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116224 1.0147214 0.9502802 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35541 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47509 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79538 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91503 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13783 1.17553 1.19387 1.23492 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35519 1.37546 1.37719 Alpha virt. eigenvalues -- 1.39084 1.42797 1.45749 1.46389 1.53862 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85739 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93852 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05466 Alpha virt. eigenvalues -- 2.05646 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21400 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43430 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48157 2.48247 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59447 2.60120 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72590 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77410 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82602 2.85034 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04671 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24276 3.24909 3.26567 3.26794 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05930 4.18898 Alpha virt. eigenvalues -- 4.21725 4.35458 4.41709 4.49210 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65496 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00001 0.00002 0.99305 0.00001 0.00000 2 2S 0.00010 0.00030 0.04854 -0.00062 0.00000 3 2PX 0.00004 0.00013 0.00075 0.00007 0.00000 4 2PY -0.00040 0.00014 0.00000 0.00000 0.00009 5 2PZ -0.00006 -0.00018 -0.00066 -0.00010 0.00000 6 3S -0.00088 -0.00262 -0.01348 0.00292 0.00000 7 3PX -0.00013 -0.00039 -0.00073 0.00153 0.00000 8 3PY 0.00103 -0.00035 0.00000 0.00000 0.00029 9 3PZ 0.00018 0.00054 0.00003 -0.00111 0.00000 10 4XX 0.00004 0.00013 -0.00865 0.00009 0.00000 11 4YY 0.00013 0.00037 -0.00871 0.00004 0.00000 12 4ZZ 0.00005 0.00014 -0.00871 0.00002 0.00000 13 4XY -0.00012 0.00004 0.00000 0.00000 -0.00002 14 4XZ -0.00002 -0.00007 -0.00006 -0.00021 0.00000 15 4YZ 0.00016 -0.00005 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70274 -0.70170 17 2S -0.00007 0.00030 -0.00039 0.03463 -0.03556 18 2PX 0.00015 -0.00021 -0.00006 -0.00040 0.00034 19 2PY -0.00006 0.00015 0.00015 0.00026 0.00007 20 2PZ -0.00010 0.00016 0.00001 0.00059 -0.00064 21 3S 0.00121 -0.00187 0.00093 -0.00720 0.01937 22 3PX -0.00086 0.00076 -0.00068 -0.00005 -0.00012 23 3PY 0.00025 -0.00060 -0.00057 -0.00040 -0.00515 24 3PZ 0.00080 -0.00061 0.00082 -0.00090 0.00273 25 4XX -0.00008 0.00009 0.00007 -0.00636 0.00606 26 4YY -0.00015 0.00005 -0.00003 -0.00641 0.00576 27 4ZZ -0.00007 0.00005 -0.00002 -0.00628 0.00595 28 4XY 0.00000 -0.00008 0.00004 -0.00008 -0.00004 29 4XZ 0.00006 -0.00006 -0.00018 -0.00020 0.00021 30 4YZ 0.00001 0.00006 -0.00001 -0.00011 0.00009 31 3 C 1S 0.00001 0.00000 -0.00012 0.70136 0.70308 32 2S 0.00024 0.00019 -0.00039 0.03456 0.03563 33 2PX -0.00025 -0.00008 -0.00006 -0.00040 -0.00034 34 2PY -0.00014 -0.00009 -0.00015 -0.00026 0.00007 35 2PZ 0.00018 0.00007 0.00001 0.00059 0.00064 36 3S -0.00210 -0.00076 0.00093 -0.00716 -0.01938 37 3PX 0.00114 0.00009 -0.00068 -0.00005 0.00012 38 3PY 0.00057 0.00033 0.00057 0.00041 -0.00514 39 3PZ -0.00100 0.00000 0.00082 -0.00089 -0.00273 40 4XX 0.00012 0.00002 0.00007 -0.00635 -0.00608 41 4YY 0.00015 -0.00005 -0.00003 -0.00640 -0.00578 42 4ZZ 0.00009 0.00000 -0.00002 -0.00627 -0.00596 43 4XY 0.00005 0.00006 -0.00004 0.00008 -0.00004 44 4XZ -0.00008 -0.00001 -0.00018 -0.00020 -0.00021 45 4YZ -0.00003 -0.00005 0.00001 0.00011 0.00009 46 4 H 1S 0.00005 0.00014 -0.00022 -0.00008 0.00000 47 2S 0.00003 0.00010 0.00230 0.00019 0.00000 48 3PX -0.00002 -0.00007 -0.00009 -0.00005 0.00000 49 3PY 0.00003 -0.00001 0.00000 0.00000 -0.00002 50 3PZ 0.00000 0.00001 -0.00005 0.00010 0.00000 51 5 H 1S 0.00002 0.00010 0.00006 -0.00030 0.00019 52 2S 0.00011 0.00006 0.00039 0.00131 -0.00056 53 3PX 0.00002 0.00001 0.00003 0.00005 -0.00010 54 3PY -0.00003 0.00003 0.00000 0.00006 0.00000 55 3PZ 0.00003 -0.00001 -0.00001 -0.00007 0.00019 56 6 H 1S 0.00005 0.00010 0.00006 -0.00030 -0.00019 57 2S -0.00005 0.00012 0.00039 0.00131 0.00056 58 3PX -0.00001 0.00002 0.00003 0.00005 0.00010 59 3PY -0.00005 -0.00001 0.00000 -0.00006 0.00000 60 3PZ -0.00003 0.00001 -0.00001 -0.00007 -0.00019 61 7 H 1S 0.00003 0.00008 -0.00008 -0.00015 0.00000 62 2S 0.00004 0.00013 0.00272 -0.00003 0.00000 63 3PX 0.00000 -0.00001 0.00008 -0.00013 0.00000 64 3PY 0.00002 -0.00001 0.00000 0.00000 -0.00001 65 3PZ 0.00002 0.00006 0.00004 0.00004 0.00000 66 8 O 1S 0.88899 0.44178 -0.00007 -0.00003 -0.00013 67 2S 0.02302 0.01152 0.00002 0.00012 -0.00031 68 2PX 0.00023 0.00012 0.00009 -0.00008 -0.00005 69 2PY 0.00080 0.00038 0.00000 0.00005 -0.00004 70 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00001 71 3S 0.01190 0.00565 0.00116 -0.00014 0.00340 72 3PX 0.00039 0.00006 -0.00053 0.00029 0.00040 73 3PY 0.00028 0.00023 -0.00038 -0.00077 0.00033 74 3PZ -0.00015 -0.00006 0.00040 -0.00014 0.00014 75 4XX -0.00737 -0.00363 -0.00010 -0.00014 -0.00036 76 4YY -0.00742 -0.00373 -0.00050 -0.00002 -0.00036 77 4ZZ -0.00737 -0.00364 -0.00001 -0.00007 -0.00033 78 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00018 79 4XZ 0.00003 0.00004 0.00020 0.00032 0.00039 80 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 81 9 O 1S -0.44176 0.88899 -0.00007 -0.00003 0.00013 82 2S -0.01139 0.02308 0.00002 0.00012 0.00032 83 2PX -0.00012 0.00023 0.00009 -0.00008 0.00005 84 2PY 0.00041 -0.00078 0.00000 -0.00005 -0.00004 85 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00001 86 3S -0.00608 0.01169 0.00115 -0.00013 -0.00340 87 3PX -0.00027 0.00028 -0.00053 0.00029 -0.00040 88 3PY 0.00008 -0.00036 0.00038 0.00077 0.00034 89 3PZ 0.00009 -0.00014 0.00040 -0.00014 -0.00014 90 4XX 0.00368 -0.00735 -0.00010 -0.00014 0.00036 91 4YY 0.00366 -0.00745 -0.00050 -0.00002 0.00036 92 4ZZ 0.00368 -0.00735 -0.00001 -0.00007 0.00033 93 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00018 94 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00039 95 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 96 10 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 97 2S -0.00007 0.00009 -0.00006 -0.00011 0.00008 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0.000000 -0.000030 2 C -0.014402 -0.004409 0.112291 0.000521 -0.000046 0.001179 3 C -0.004402 -0.014405 -0.007048 -0.000046 0.000522 -0.008883 4 H 0.000060 0.000060 -0.000072 0.000000 0.000000 0.000000 5 H 0.000295 0.000395 -0.018277 0.000358 0.000019 -0.000035 6 H 0.000394 0.000296 0.001023 0.000019 0.000358 -0.000749 7 H 0.000443 0.000441 0.000702 0.000000 0.000000 0.000012 8 O -0.005150 0.000396 -0.000381 0.000001 -0.000015 0.000538 9 O 0.000395 -0.005146 -0.010668 -0.000015 0.000001 -0.000013 10 C -0.029567 -0.028126 0.546163 0.376961 -0.050026 0.007435 11 C -0.028128 -0.029566 -0.048940 -0.050024 0.376960 -0.041025 12 C 0.372362 -0.034998 -0.023910 0.005961 -0.050185 0.372415 13 C 4.950584 0.338145 -0.034994 -0.000095 0.005509 -0.049691 14 C 0.338145 4.950581 0.372357 0.005509 -0.000095 0.005247 15 C -0.034994 0.372357 4.971120 -0.050186 0.005962 0.000126 16 H -0.000095 0.005509 -0.050186 0.655787 -0.007978 -0.000152 17 H 0.005509 -0.000095 0.005962 -0.007978 0.655787 -0.008626 18 H -0.049691 0.005247 0.000126 -0.000152 -0.008626 0.644885 19 H 0.362158 -0.028221 0.001530 0.000018 -0.000209 -0.001262 20 H -0.028222 0.362162 -0.033729 -0.000209 0.000018 -0.000161 21 H 0.005246 -0.049690 0.372416 -0.008626 -0.000152 -0.000005 22 H 0.385657 -0.033941 0.002438 -0.000001 -0.000043 -0.000943 23 H -0.033940 0.385657 -0.039896 -0.000043 -0.000001 -0.000120 19 20 21 22 23 1 C -0.000769 -0.000768 -0.000030 -0.000020 -0.000020 2 C 0.000517 -0.010785 -0.008886 0.000382 0.001980 3 C -0.010792 0.000517 0.001180 0.001980 0.000382 4 H 0.000255 0.000254 0.000000 -0.000002 -0.000002 5 H -0.000050 0.000552 -0.000750 0.000004 -0.000067 6 H 0.000553 -0.000050 -0.000035 -0.000067 0.000004 7 H -0.002382 -0.002379 0.000012 0.000089 0.000089 8 O 0.013116 0.000136 -0.000013 0.000032 -0.000028 9 O 0.000136 0.013110 0.000538 -0.000028 0.000032 10 C 0.001088 0.003712 -0.041026 0.001736 -0.006031 11 C 0.003712 0.001087 0.007435 -0.006028 0.001737 12 C -0.033735 0.001532 0.000126 -0.039891 0.002436 13 C 0.362158 -0.028222 0.005246 0.385657 -0.033940 14 C -0.028221 0.362162 -0.049690 -0.033941 0.385657 15 C 0.001530 -0.033729 0.372416 0.002438 -0.039896 16 H 0.000018 -0.000209 -0.008626 -0.000001 -0.000043 17 H -0.000209 0.000018 -0.000152 -0.000043 -0.000001 18 H -0.001262 -0.000161 -0.000005 -0.000943 -0.000120 19 H 0.642332 -0.013680 -0.000161 -0.042530 0.004605 20 H -0.013680 0.642322 -0.001263 0.004604 -0.042526 21 H -0.000161 -0.001263 0.644883 -0.000120 -0.000942 22 H -0.042530 0.004604 -0.000120 0.636243 -0.014117 23 H 0.004605 -0.042526 -0.000942 -0.014117 0.636239 Mulliken charges: 1 1 C 0.299593 2 C 0.125349 3 C 0.125356 4 H 0.108950 5 H 0.125304 6 H 0.125304 7 H 0.099395 8 O -0.489227 9 O -0.489230 10 C -0.065286 11 C -0.065287 12 C -0.118243 13 C -0.192307 14 C -0.192298 15 C -0.118249 16 H 0.072238 17 H 0.072240 18 H 0.079857 19 H 0.103772 20 H 0.103766 21 H 0.079862 22 H 0.104567 23 H 0.104572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.507939 2 C 0.250653 3 C 0.250659 8 O -0.489227 9 O -0.489230 10 C 0.006953 11 C 0.006953 12 C -0.038386 13 C 0.016032 14 C 0.016040 15 C -0.038387 Electronic spatial extent (au): = 1460.8480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3015 Y= 0.0000 Z= -0.2278 Tot= 0.3779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0156 YY= -66.3014 ZZ= -61.1335 XY= 0.0000 XZ= -2.5790 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5320 YY= -1.8179 ZZ= 3.3500 XY= 0.0000 XZ= -2.5790 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3735 YYY= 0.0008 ZZZ= -4.4614 XYY= 4.5795 XXY= -0.0007 XXZ= 2.4181 XZZ= -4.3625 YZZ= -0.0003 YYZ= -4.5690 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8109 YYYY= -454.4628 ZZZZ= -400.8121 XXXY= 0.0006 XXXZ= -25.0766 YYYX= -0.0012 YYYZ= -0.0004 ZZZX= 1.5731 ZZZY= 0.0012 XXYY= -270.1172 XXZZ= -230.5285 YYZZ= -137.1138 XXYZ= -0.0012 YYXZ= -2.4996 ZZXY= -0.0006 N-N= 6.508662445164D+02 E-N=-2.466746787405D+03 KE= 4.958816338061D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177409 29.026223 2 O -19.177404 29.026372 3 O -10.293250 15.889054 4 O -10.239129 15.881495 5 O -10.238550 15.892767 6 O -10.186749 15.890834 7 O -10.186727 15.884930 8 O -10.180604 15.883419 9 O -10.180427 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886374 12 O -1.107425 2.299113 13 O -1.013461 2.787816 14 O -0.829597 1.403786 15 O -0.766034 1.725798 16 O -0.733955 1.479821 17 O -0.728919 1.518942 18 O -0.643853 1.896823 19 O -0.614330 1.758670 20 O -0.603900 1.461980 21 O -0.584603 1.411769 22 O -0.531903 1.336045 23 O -0.511242 1.177414 24 O -0.493636 0.993009 25 O -0.469477 1.355144 26 O -0.446222 1.569106 27 O -0.443176 1.216087 28 O -0.440912 1.502155 29 O -0.405888 1.356194 30 O -0.397286 1.211959 31 O -0.389298 1.709713 32 O -0.383894 1.292397 33 O -0.373361 1.586130 34 O -0.355405 2.366501 35 O -0.348998 1.408399 36 O -0.328273 1.781310 37 O -0.319070 1.470191 38 O -0.316849 1.391170 39 O -0.286387 1.369387 40 O -0.198397 1.279157 41 O -0.186155 1.796822 42 V -0.007625 1.480676 43 V 0.009540 1.671243 44 V 0.083588 0.941410 45 V 0.112348 0.986903 46 V 0.118036 1.786058 47 V 0.120950 1.828695 48 V 0.123108 0.999733 49 V 0.135344 1.073505 50 V 0.143721 1.562876 51 V 0.145464 1.037751 52 V 0.163158 1.617832 53 V 0.171301 1.396906 54 V 0.177261 1.369784 55 V 0.192686 1.270968 56 V 0.196986 2.347079 57 V 0.203314 1.218441 58 V 0.228612 1.305331 59 V 0.235900 1.139604 60 V 0.242040 1.406870 61 V 0.248325 1.431238 62 V 0.303166 1.679658 63 V 0.311640 1.475002 64 V 0.324706 1.763707 65 V 0.368500 2.506241 66 V 0.429413 1.911086 67 V 0.471059 1.799966 68 V 0.475087 1.839867 69 V 0.485077 1.593910 70 V 0.506025 1.998292 71 V 0.520063 2.130071 72 V 0.544544 2.495844 73 V 0.544581 1.918472 74 V 0.546485 1.917760 75 V 0.567826 2.362876 76 V 0.576832 2.179739 77 V 0.603928 2.293898 78 V 0.607726 1.954712 79 V 0.612287 1.906988 80 V 0.631361 2.375996 81 V 0.661820 2.527817 82 V 0.675160 2.540632 83 V 0.703915 2.359726 84 V 0.716057 2.416894 85 V 0.735504 2.508910 86 V 0.747981 2.574664 87 V 0.765302 2.164877 88 V 0.784053 2.361037 89 V 0.787293 2.564261 90 V 0.795383 2.382563 91 V 0.819234 2.476496 92 V 0.835181 2.290431 93 V 0.836253 2.666254 94 V 0.847624 2.529184 95 V 0.860025 2.460681 96 V 0.863662 2.556767 97 V 0.867837 2.411502 98 V 0.872105 2.752404 99 V 0.879188 2.409422 100 V 0.900792 2.602790 101 V 0.915026 2.639578 102 V 0.923419 2.492867 103 V 0.941752 2.594375 104 V 0.994772 2.296175 105 V 1.001131 2.224613 106 V 1.014234 2.834105 107 V 1.014426 2.337087 108 V 1.075716 2.982802 109 V 1.088036 2.552763 110 V 1.099653 2.725357 111 V 1.135711 3.041953 112 V 1.137829 2.581222 113 V 1.175534 2.452638 114 V 1.193865 2.503968 115 V 1.234923 2.356006 116 V 1.254148 2.494510 117 V 1.327824 2.512619 118 V 1.332546 2.666590 119 V 1.355192 2.527609 120 V 1.375459 2.508726 121 V 1.377186 2.450097 122 V 1.390836 2.814456 123 V 1.427975 2.547610 124 V 1.457485 2.580993 125 V 1.463893 2.703838 126 V 1.538619 2.649690 127 V 1.582756 2.718102 128 V 1.620058 2.781956 129 V 1.661298 2.817208 130 V 1.682054 2.687316 131 V 1.701862 2.848355 132 V 1.718924 2.803467 133 V 1.726815 2.920936 134 V 1.750947 3.005842 135 V 1.820241 3.067790 136 V 1.846681 3.167267 137 V 1.857385 3.068220 138 V 1.858560 3.127950 139 V 1.866858 3.032148 140 V 1.892397 3.101624 141 V 1.908241 3.321402 142 V 1.931049 3.281618 143 V 1.936429 3.299114 144 V 1.938517 3.525109 145 V 1.948307 3.218099 146 V 1.949792 3.419944 147 V 1.974651 3.142679 148 V 2.015208 3.249839 149 V 2.016443 3.263080 150 V 2.043400 3.221117 151 V 2.054658 3.464814 152 V 2.056461 3.319702 153 V 2.073531 3.265928 154 V 2.090764 3.273908 155 V 2.131347 3.338093 156 V 2.149397 3.282812 157 V 2.214002 3.412120 158 V 2.258448 3.421582 159 V 2.264582 3.281364 160 V 2.275280 3.505506 161 V 2.296042 3.342428 162 V 2.300626 3.667779 163 V 2.329233 3.562543 164 V 2.330147 3.621908 165 V 2.356636 3.788261 166 V 2.370284 3.507731 167 V 2.391616 3.454381 168 V 2.421449 3.518627 169 V 2.434299 3.756181 170 V 2.444351 3.691646 171 V 2.448107 3.538571 172 V 2.456388 3.674554 173 V 2.481574 3.631223 174 V 2.482471 3.607533 175 V 2.500938 3.544471 176 V 2.535336 3.701449 177 V 2.541710 3.863613 178 V 2.555608 3.714399 179 V 2.584501 3.667490 180 V 2.594467 3.901790 181 V 2.601196 3.852819 182 V 2.607147 3.711786 183 V 2.631364 3.865409 184 V 2.638884 3.980835 185 V 2.700862 3.827983 186 V 2.725905 4.019850 187 V 2.734467 3.883721 188 V 2.753805 4.054098 189 V 2.774098 4.143196 190 V 2.778553 4.123828 191 V 2.811312 4.113041 192 V 2.826017 3.961677 193 V 2.850343 4.178991 194 V 2.857818 4.577945 195 V 2.898336 4.104341 196 V 2.933177 4.205235 197 V 2.956126 4.302173 198 V 2.972566 4.224835 199 V 3.046707 4.645830 200 V 3.074091 4.513405 201 V 3.113976 4.866612 202 V 3.242756 4.741854 203 V 3.249093 4.962822 204 V 3.265668 4.934481 205 V 3.267939 4.985042 206 V 3.279869 5.142995 207 V 3.326575 5.031924 208 V 3.369771 5.092767 209 V 3.400393 5.056312 210 V 3.430324 5.091818 211 V 3.474822 5.238773 212 V 3.555949 5.205232 213 V 3.636547 5.841038 214 V 3.756706 5.671772 215 V 4.059299 10.853754 216 V 4.188983 10.068665 217 V 4.217251 10.649005 218 V 4.354579 10.265705 219 V 4.417087 9.954785 220 V 4.492098 9.942274 221 V 4.528753 10.275743 222 V 4.577952 10.238823 223 V 4.654965 10.193078 224 V 4.827655 10.589037 225 V 5.038332 11.487134 Total kinetic energy from orbitals= 4.958816338060D+02 1|1| IMPERIAL COLLEGE-CHWS-124|FTS|RB3LYP|6-31G(d,p)|C9H12O2|VH14|14-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connec tivity integral=grid=ultrafine pop=full gfprint||Title Card Required|| 0,1|C,-2.4288923759,-0.001434905,0.3379751889|C,-0.7389666064,0.695462 272,-0.9974845983|C,-0.7383626035,-0.6942216351,-0.9988684022|H,-3.506 2939975,-0.0016904631,0.1253861969|H,-0.4579949833,1.3440183722,-1.809 8679909|H,-0.4567766543,-1.3409454826,-1.8124987469|H,-2.2602801004,-0 .0024483783,1.4239805105|O,-1.8202475345,-1.1485497599,-0.2484052553|O ,-1.8212380506,1.1473668035,-0.2461037326|C,2.1176305439,0.7050206236, -0.6560841263|C,2.1183180809,-0.7018600509,-0.657450426|C,1.1743886983 ,-1.3636732958,0.1136435698|C,0.7270303297,-0.7799966607,1.4380371364| C,0.7263808759,0.7776955573,1.4395836883|C,1.1730466925,1.3643975126,0 .116289685|H,2.6849482511,1.2467819304,-1.4092901326|H,2.6861733254,-1 .2416037425,-1.4116987157|H,1.0734430084,-2.4431677402,0.0181423188|H, -0.2550361552,-1.1854684789,1.7022452318|H,-0.2559738195,1.1818117674, 1.7048014308|H,1.0710501292,2.4439799523,0.022927371|H,1.4161360834,-1 .1434558925,2.2116825262|H,1.4153538621,1.1401856943,2.2138032723||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.5065651|RMSD=7.454e-009|RMSF=2 .089e-006|Dipole=-0.1156552,0.0000454,-0.0934019|Quadrupole=-1.011977, -1.3515878,2.3635648,0.0020165,-2.03016,-0.004602|PG=C01 [X(C9H12O2)]| |@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 30 minutes 16.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:03:47 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4288923759,-0.001434905,0.3379751889 C,0,-0.7389666064,0.695462272,-0.9974845983 C,0,-0.7383626035,-0.6942216351,-0.9988684022 H,0,-3.5062939975,-0.0016904631,0.1253861969 H,0,-0.4579949833,1.3440183722,-1.8098679909 H,0,-0.4567766543,-1.3409454826,-1.8124987469 H,0,-2.2602801004,-0.0024483783,1.4239805105 O,0,-1.8202475345,-1.1485497599,-0.2484052553 O,0,-1.8212380506,1.1473668035,-0.2461037326 C,0,2.1176305439,0.7050206236,-0.6560841263 C,0,2.1183180809,-0.7018600509,-0.657450426 C,0,1.1743886983,-1.3636732958,0.1136435698 C,0,0.7270303297,-0.7799966607,1.4380371364 C,0,0.7263808759,0.7776955573,1.4395836883 C,0,1.1730466925,1.3643975126,0.116289685 H,0,2.6849482511,1.2467819304,-1.4092901326 H,0,2.6861733254,-1.2416037425,-1.4116987157 H,0,1.0734430084,-2.4431677402,0.0181423188 H,0,-0.2550361552,-1.1854684789,1.7022452318 H,0,-0.2559738195,1.1818117674,1.7048014308 H,0,1.0710501292,2.4439799523,0.022927371 H,0,1.4161360834,-1.1434558925,2.2116825262 H,0,1.4153538621,1.1401856943,2.2138032723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.099 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4248 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4248 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3897 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0768 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3117 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3118 calculate D2E/DX2 analytically ! ! R12 R(7,19) 2.3448 calculate D2E/DX2 analytically ! ! R13 R(7,20) 2.3449 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4069 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3869 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3869 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5149 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0948 calculate D2E/DX2 analytically ! ! R23 R(13,22) 1.098 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5149 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0948 calculate D2E/DX2 analytically ! ! R26 R(14,23) 1.098 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.9872 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8301 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8306 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.9007 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.9006 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3518 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 126.972 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9846 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8277 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.4758 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4749 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.791 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 126.9741 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9842 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8256 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.4762 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.472 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.7931 calculate D2E/DX2 analytically ! ! A19 A(1,7,19) 104.4148 calculate D2E/DX2 analytically ! ! A20 A(1,7,20) 104.419 calculate D2E/DX2 analytically ! ! A21 A(19,7,20) 60.6342 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.9134 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.9131 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4437 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.8175 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.275 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4443 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.8176 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2746 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 99.0546 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.716 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6859 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2115 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.1837 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5608 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7238 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.4618 calculate D2E/DX2 analytically ! ! A38 A(12,13,22) 107.646 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 111.6993 calculate D2E/DX2 analytically ! ! A40 A(14,13,22) 109.305 calculate D2E/DX2 analytically ! ! A41 A(19,13,22) 105.6846 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7247 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 111.6986 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 109.3046 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.464 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 107.6429 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.6855 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 99.0575 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.7225 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6826 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2087 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.1845 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.56 calculate D2E/DX2 analytically ! ! A54 A(7,19,13) 123.478 calculate D2E/DX2 analytically ! ! A55 A(7,20,14) 123.4705 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,19) 148.5876 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,20) -148.5871 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,19) 27.5522 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,20) 90.3775 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,19) -90.3765 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,20) -27.5512 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.4066 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4636 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0334 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.4058 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4642 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0329 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0042 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.841 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 101.1201 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.8459 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -115.0382 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) -101.1163 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) 115.0384 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0005 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6438 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4506 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) -109.4177 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) 56.4905 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) -64.9057 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 178.3687 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) -71.8621 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) 166.7416 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) 50.016 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) 172.9948 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) 51.5986 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) -65.127 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.6449 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4554 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 109.415 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -56.4887 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) 64.9085 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -178.3661 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 71.8647 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) -166.7381 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) -50.0127 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -172.9925 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) -51.5953 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) 65.1301 calculate D2E/DX2 analytically ! ! D46 D(1,7,19,13) 72.828 calculate D2E/DX2 analytically ! ! D47 D(20,7,19,13) -25.8212 calculate D2E/DX2 analytically ! ! D48 D(1,7,20,14) -72.8143 calculate D2E/DX2 analytically ! ! D49 D(19,7,20,14) 25.8278 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 166.2403 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -166.2399 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) -65.1854 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 34.5378 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -171.6914 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) 100.9891 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -159.2877 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -5.5168 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 65.1815 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -34.533 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 171.6893 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) -100.9943 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 159.2913 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 5.5135 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) -70.0216 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) 54.9472 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,22) 169.3588 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 32.7058 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.6746 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,22) -87.9138 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -172.6106 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -47.6418 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,22) 66.7698 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0088 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.7515 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,23) -119.6526 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.7308 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0119 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,23) 116.6078 calculate D2E/DX2 analytically ! ! D81 D(22,13,14,15) 119.6737 calculate D2E/DX2 analytically ! ! D82 D(22,13,14,20) -116.5835 calculate D2E/DX2 analytically ! ! D83 D(22,13,14,23) 0.0124 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,7) -101.6945 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,7) 23.8659 calculate D2E/DX2 analytically ! ! D86 D(22,13,19,7) 142.6369 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) 70.0143 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -32.72 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 172.6027 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) -54.9561 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.6903 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 47.6324 calculate D2E/DX2 analytically ! ! D93 D(23,14,15,2) -169.3682 calculate D2E/DX2 analytically ! ! D94 D(23,14,15,10) 87.8975 calculate D2E/DX2 analytically ! ! D95 D(23,14,15,21) -66.7798 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,7) -23.8815 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,7) 101.6813 calculate D2E/DX2 analytically ! ! D98 D(23,14,20,7) -142.6522 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 -2.428892 -0.001435 0.337975 2 6 0 -0.738967 0.695462 -0.997485 3 6 0 -0.738363 -0.694222 -0.998868 4 1 0 -3.506294 -0.001690 0.125386 5 1 0 -0.457995 1.344018 -1.809868 6 1 0 -0.456777 -1.340945 -1.812499 7 1 0 -2.260280 -0.002448 1.423981 8 8 0 -1.820248 -1.148550 -0.248405 9 8 0 -1.821238 1.147367 -0.246104 10 6 0 2.117631 0.705021 -0.656084 11 6 0 2.118318 -0.701860 -0.657450 12 6 0 1.174389 -1.363673 0.113644 13 6 0 0.727030 -0.779997 1.438037 14 6 0 0.726381 0.777696 1.439584 15 6 0 1.173047 1.364398 0.116290 16 1 0 2.684948 1.246782 -1.409290 17 1 0 2.686173 -1.241604 -1.411699 18 1 0 1.073443 -2.443168 0.018142 19 1 0 -0.255036 -1.185468 1.702245 20 1 0 -0.255974 1.181812 1.704801 21 1 0 1.071050 2.443980 0.022927 22 1 0 1.416136 -1.143456 2.211683 23 1 0 1.415354 1.140186 2.213803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263839 0.000000 3 C 2.263845 1.389685 0.000000 4 H 1.098175 3.066751 3.066756 0.000000 5 H 3.210594 1.076818 2.211504 3.853345 0.000000 6 H 3.210618 2.211523 1.076818 3.853383 2.684965 7 H 1.099017 2.943632 2.943634 1.799694 3.939414 8 O 1.424838 2.265098 1.392869 2.073104 3.241418 9 O 1.424829 1.392876 2.265110 2.073102 2.083858 10 C 4.707240 2.876942 3.198762 5.721771 2.893680 11 C 4.707291 3.198782 2.877021 5.721829 3.485839 12 C 3.858711 3.022511 2.311810 4.874826 3.700833 13 C 3.431639 3.202794 2.844862 4.499983 4.057661 14 C 3.431666 2.844874 3.202821 4.500010 3.504626 15 C 3.858576 2.311658 3.022412 4.874680 2.524044 16 H 5.546381 3.492382 3.956640 6.499646 3.169860 17 H 5.546465 3.956688 3.492492 6.499744 4.090205 18 H 4.281437 3.763951 2.715836 5.190983 4.475456 19 H 2.826450 3.325753 2.787641 3.802432 4.332948 20 H 2.826634 2.787861 3.325963 3.802606 3.524206 21 H 4.281227 2.715643 3.763821 5.190750 2.628124 22 H 4.427102 4.280752 3.892469 5.466862 5.086528 23 H 4.427218 3.892460 4.280748 5.466990 4.443075 6 7 8 9 10 6 H 0.000000 7 H 3.939416 0.000000 8 O 2.083856 2.074621 0.000000 9 O 3.241457 2.074612 2.295918 0.000000 10 C 3.485806 4.898294 4.371362 3.984776 0.000000 11 C 2.893731 4.898332 3.984865 4.371378 1.406882 12 C 2.524132 3.920059 3.024104 3.925369 2.400350 13 C 3.504575 3.086876 3.077100 3.611749 2.919656 14 C 4.057652 3.086910 3.611792 3.077103 2.516482 15 C 3.700734 3.919956 3.925266 3.023933 1.386931 16 H 4.090152 5.834662 5.232787 4.654954 1.087508 17 H 3.169960 5.834722 4.655077 5.232834 2.164149 18 H 2.628253 4.364310 3.181278 4.619626 3.384671 19 H 3.523960 2.344775 2.501257 3.419236 3.842553 20 H 4.333131 2.344904 3.419438 2.501453 3.381584 21 H 4.475344 4.364141 4.619469 3.181024 2.140179 22 H 4.443066 3.929174 4.065247 4.665745 3.483252 23 H 5.086452 3.929341 4.665822 4.065307 2.986438 11 12 13 14 15 11 C 0.000000 12 C 1.386934 0.000000 13 C 2.516516 1.514868 0.000000 14 C 2.919611 2.558181 1.557693 0.000000 15 C 2.400340 2.728072 2.558197 1.514872 0.000000 16 H 2.164148 3.378697 4.006064 3.488855 2.151063 17 H 1.087508 2.151061 3.488885 4.006016 3.378690 18 H 2.140173 1.088402 2.214101 3.537642 3.810132 19 H 3.381546 2.144450 1.094837 2.210471 3.325130 20 H 3.842618 3.325239 2.210464 1.094838 2.144483 21 H 3.384670 3.810135 3.537642 2.214095 1.088402 22 H 2.986635 2.123371 1.097951 2.182366 3.277055 23 H 3.483014 3.276896 2.182362 1.097952 2.123334 16 17 18 19 20 16 H 0.000000 17 H 2.488387 0.000000 18 H 4.272030 2.467610 0.000000 19 H 4.923515 4.283750 2.486537 0.000000 20 H 4.283785 4.923591 4.213389 2.367282 0.000000 21 H 2.467630 4.272037 4.887151 4.213254 2.486516 22 H 4.520461 3.840771 2.572607 1.747601 2.908565 23 H 3.840578 4.520196 4.216426 2.908704 1.747613 21 22 23 21 H 0.000000 22 H 4.216566 0.000000 23 H 2.572618 2.283643 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 -2.402149 -0.000037 0.417455 2 6 0 -0.755781 0.694890 -0.972335 3 6 0 -0.755781 -0.694795 -0.972430 4 1 0 -3.485832 -0.000024 0.239638 5 1 0 -0.500830 1.342570 -1.793948 6 1 0 -0.500777 -1.342395 -1.794089 7 1 0 -2.198686 -0.000116 1.497475 8 8 0 -1.813145 -1.147959 -0.187122 9 8 0 -1.813138 1.147959 -0.186951 10 6 0 2.110324 0.703530 -0.723021 11 6 0 2.110401 -0.703352 -0.723084 12 6 0 1.191502 -1.364041 0.078601 13 6 0 0.787218 -0.778942 1.416151 14 6 0 0.787245 0.778751 1.416251 15 6 0 1.191343 1.364031 0.078720 16 1 0 2.653334 1.244346 -1.494598 17 1 0 2.653480 -1.244041 -1.494702 18 1 0 1.087102 -2.443580 -0.012587 19 1 0 -0.186004 -1.183744 1.712198 20 1 0 -0.185906 1.183537 1.712554 21 1 0 1.086830 2.443571 -0.012328 22 1 0 1.500710 -1.141982 2.167568 23 1 0 1.500915 1.141661 2.167563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116224 1.0147214 0.9502802 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.539403305874 -0.000070717098 0.788876262911 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 -4.539403305874 -0.000070717098 0.788876262911 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 -4.539403305874 -0.000070717098 0.788876262911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.539403305874 -0.000070717098 0.788876262911 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428219768383 1.313150892827 -1.837447742146 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 -1.428219768383 1.313150892827 -1.837447742146 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 -1.428219768383 1.313150892827 -1.837447742146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428219768383 1.313150892827 -1.837447742146 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428219530983 -1.312972646734 -1.837625997179 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 -1.428219530983 -1.312972646734 -1.837625997179 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 -1.428219530983 -1.312972646734 -1.837625997179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428219530983 -1.312972646734 -1.837625997179 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.587267858930 -0.000046152651 0.452850130493 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 -6.587267858930 -0.000046152651 0.452850130493 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -6.587267858930 -0.000046152651 0.452850130493 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -0.946431369888 2.537089557139 -3.390069834432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -0.946431369888 2.537089557139 -3.390069834432 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -0.946431369888 2.537089557139 -3.390069834432 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.946331311032 -2.536759754971 -3.390336429759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.946331311032 -2.536759754971 -3.390336429759 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.946331311032 -2.536759754971 -3.390336429759 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -4.154913894346 -0.000219321862 2.829816769664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -4.154913894346 -0.000219321862 2.829816769664 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -4.154913894346 -0.000219321862 2.829816769664 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -3.426347979463 -2.169328023425 -0.353609856098 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 26 SP 3 bf 67 - 70 -3.426347979463 -2.169328023425 -0.353609856098 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 27 SP 1 bf 71 - 74 -3.426347979463 -2.169328023425 -0.353609856098 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -3.426347979463 -2.169328023425 -0.353609856098 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.426333528348 2.169328076917 -0.353286869461 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 30 SP 3 bf 82 - 85 -3.426333528348 2.169328076917 -0.353286869461 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 31 SP 1 bf 86 - 89 -3.426333528348 2.169328076917 -0.353286869461 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.426333528348 2.169328076917 -0.353286869461 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.987934617203 1.329478252144 -1.366311425023 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 3.987934617203 1.329478252144 -1.366311425023 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 3.987934617203 1.329478252144 -1.366311425023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.987934617203 1.329478252144 -1.366311425023 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 3.988080620489 -1.329142488940 -1.366431106059 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 C11 Shell 38 SP 3 bf 112 - 115 3.988080620489 -1.329142488940 -1.366431106059 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 C11 Shell 39 SP 1 bf 116 - 119 3.988080620489 -1.329142488940 -1.366431106059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 3.988080620489 -1.329142488940 -1.366431106059 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 2.251611938216 -2.577664252022 0.148533628738 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 42 SP 3 bf 127 - 130 2.251611938216 -2.577664252022 0.148533628738 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 43 SP 1 bf 131 - 134 2.251611938216 -2.577664252022 0.148533628738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 2.251611938216 -2.577664252022 0.148533628738 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 1.487625550021 -1.471987964512 2.676136860574 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 142 - 145 1.487625550021 -1.471987964512 2.676136860574 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 146 - 149 1.487625550021 -1.471987964512 2.676136860574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 1.487625550021 -1.471987964512 2.676136860574 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 1.487677082306 1.471625426841 2.676326397211 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 50 SP 3 bf 157 - 160 1.487677082306 1.471625426841 2.676326397211 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 51 SP 1 bf 161 - 164 1.487677082306 1.471625426841 2.676326397211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 1.487677082306 1.471625426841 2.676326397211 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 2.251311988989 2.577645482096 0.148760069086 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 2.251311988989 2.577645482096 0.148760069086 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 2.251311988989 2.577645482096 0.148760069086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 2.251311988989 2.577645482096 0.148760069086 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 5.014075074765 2.351473923467 -2.824380732506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 5.014075074765 2.351473923467 -2.824380732506 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 5.014075074765 2.351473923467 -2.824380732506 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 5.014350820256 -2.350896271900 -2.824577804039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 5.014350820256 -2.350896271900 -2.824577804039 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 5.014350820256 -2.350896271900 -2.824577804039 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 2.054324318114 -4.617697032756 -0.023786804157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 2.054324318114 -4.617697032756 -0.023786804157 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 2.054324318114 -4.617697032756 -0.023786804157 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -0.351495955496 -2.236952569293 3.235584832162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -0.351495955496 -2.236952569293 3.235584832162 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -0.351495955496 -2.236952569293 3.235584832162 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 -0.351311946314 2.236561680376 3.236258675268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 -0.351311946314 2.236561680376 3.236258675268 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 -0.351311946314 2.236561680376 3.236258675268 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 2.053810909849 4.617679183570 -0.023297365670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 2.053810909849 4.617679183570 -0.023297365670 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 2.053810909849 4.617679183570 -0.023297365670 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 2.835930289029 -2.158032429081 4.096109980353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 2.835930289029 -2.158032429081 4.096109980353 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 2.835930289029 -2.158032429081 4.096109980353 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.836317834583 2.157426852414 4.096100698410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 2.836317834583 2.157426852414 4.096100698410 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.836317834583 2.157426852414 4.096100698410 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8662445164 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\excercise 2\2frag-exo\exo-ts-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.506565050 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 48 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.37D-12 2.41D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18060 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37336 -0.35541 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22861 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47509 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79538 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90079 0.91503 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13571 Alpha virt. eigenvalues -- 1.13783 1.17553 1.19387 1.23492 1.25415 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35519 1.37546 1.37719 Alpha virt. eigenvalues -- 1.39084 1.42797 1.45749 1.46389 1.53862 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75095 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85739 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93105 1.93643 1.93852 1.94831 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05466 Alpha virt. eigenvalues -- 2.05646 2.07353 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21400 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33015 2.35664 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43430 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48157 2.48247 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55561 2.58450 2.59447 2.60120 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72590 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77410 2.77855 2.81131 Alpha virt. eigenvalues -- 2.82602 2.85034 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04671 3.07409 3.11398 Alpha virt. eigenvalues -- 3.24276 3.24909 3.26567 3.26794 3.27987 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05930 4.18898 Alpha virt. eigenvalues -- 4.21725 4.35458 4.41709 4.49210 4.52875 Alpha virt. eigenvalues -- 4.57795 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00001 0.00002 0.99305 0.00001 0.00000 2 2S 0.00010 0.00030 0.04854 -0.00062 0.00000 3 2PX 0.00004 0.00013 0.00075 0.00007 0.00000 4 2PY -0.00040 0.00014 0.00000 0.00000 0.00009 5 2PZ -0.00006 -0.00018 -0.00066 -0.00010 0.00000 6 3S -0.00088 -0.00262 -0.01348 0.00292 0.00001 7 3PX -0.00013 -0.00039 -0.00073 0.00153 0.00000 8 3PY 0.00103 -0.00035 0.00000 0.00000 0.00029 9 3PZ 0.00018 0.00054 0.00003 -0.00111 0.00000 10 4XX 0.00004 0.00013 -0.00865 0.00009 0.00000 11 4YY 0.00013 0.00037 -0.00871 0.00004 0.00000 12 4ZZ 0.00005 0.00014 -0.00871 0.00002 0.00000 13 4XY -0.00012 0.00004 0.00000 0.00000 -0.00002 14 4XZ -0.00002 -0.00007 -0.00006 -0.00021 0.00000 15 4YZ 0.00016 -0.00005 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70332 -0.70112 17 2S -0.00007 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0.00004 -0.00013 -0.00021 138 4XY 0.00001 0.00001 0.00002 -0.00006 -0.00008 139 4XZ -0.00002 0.00000 0.00003 0.00010 0.00012 140 4YZ 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 141 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00015 142 2S 0.00000 -0.00006 -0.00005 -0.00011 -0.00029 143 2PX -0.00004 0.00000 0.00006 0.00011 0.00014 144 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00003 145 2PZ -0.00002 -0.00001 -0.00001 0.00019 0.00026 146 3S -0.00023 0.00045 0.00055 -0.00030 0.00035 147 3PX -0.00011 -0.00010 -0.00002 -0.00059 -0.00150 148 3PY -0.00022 -0.00002 -0.00001 0.00022 0.00093 149 3PZ 0.00047 -0.00008 -0.00045 -0.00029 -0.00066 150 4XX 0.00005 0.00000 -0.00006 -0.00008 -0.00015 151 4YY 0.00000 -0.00001 -0.00003 -0.00011 -0.00011 152 4ZZ 0.00000 -0.00003 0.00000 -0.00014 -0.00020 153 4XY 0.00001 0.00000 0.00002 0.00003 -0.00004 154 4XZ 0.00003 0.00000 -0.00004 -0.00003 -0.00005 155 4YZ 0.00000 0.00000 0.00002 0.00006 -0.00001 156 14 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00015 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0.00000 0.00000 0.00000 222 2S 0.00039 0.00381 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 20 H 1S 0.21934 207 2S 0.11982 0.18259 208 3PX 0.00000 0.00000 0.00040 209 3PY 0.00000 0.00000 0.00000 0.00018 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 211 21 H 1S -0.00001 -0.00044 0.00000 0.00000 0.00000 212 2S -0.00032 -0.00040 -0.00001 -0.00001 -0.00002 213 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 214 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 217 2S 0.00039 0.00381 0.00000 -0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00050 -0.00824 0.00009 0.00000 0.00002 222 2S -0.00807 -0.02649 0.00017 0.00000 0.00010 223 3PX 0.00012 0.00033 0.00001 0.00000 0.00000 224 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 211 212 213 214 215 211 21 H 1S 0.22119 212 2S 0.12264 0.17756 213 3PX 0.00000 0.00000 0.00019 214 3PY 0.00000 0.00000 0.00000 0.00051 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00018 0.00000 0.00000 0.00000 222 2S -0.00019 -0.00050 0.00000 0.00000 -0.00003 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.21887 217 2S 0.12131 0.17399 218 3PX 0.00000 0.00000 0.00029 219 3PY 0.00000 0.00000 0.00000 0.00017 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 221 23 H 1S -0.00006 -0.00221 0.00000 0.00000 0.00000 222 2S -0.00221 -0.00958 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.21887 222 2S 0.12131 0.17399 223 3PX 0.00000 0.00000 0.00029 224 3PY 0.00000 0.00000 0.00000 0.00017 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71728 3 2PX 0.72537 4 2PY 0.52979 5 2PZ 0.72032 6 3S 0.42459 7 3PX 0.22910 8 3PY 0.09159 9 3PZ 0.22092 10 4XX 0.00128 11 4YY 0.00328 12 4ZZ 0.00110 13 4XY 0.01768 14 4XZ 0.00682 15 4YZ 0.01931 16 2 C 1S 1.99225 17 2S 0.70624 18 2PX 0.59266 19 2PY 0.75502 20 2PZ 0.65110 21 3S 0.48420 22 3PX 0.24703 23 3PY 0.16556 24 3PZ 0.26043 25 4XX -0.00806 26 4YY 0.00068 27 4ZZ -0.00738 28 4XY 0.01101 29 4XZ 0.01078 30 4YZ 0.01312 31 3 C 1S 1.99225 32 2S 0.70624 33 2PX 0.59266 34 2PY 0.75501 35 2PZ 0.65111 36 3S 0.48419 37 3PX 0.24703 38 3PY 0.16556 39 3PZ 0.26044 40 4XX -0.00806 41 4YY 0.00068 42 4ZZ -0.00738 43 4XY 0.01101 44 4XZ 0.01078 45 4YZ 0.01312 46 4 H 1S 0.54470 47 2S 0.33550 48 3PX 0.00783 49 3PY 0.00102 50 3PZ 0.00199 51 5 H 1S 0.53482 52 2S 0.32639 53 3PX 0.00302 54 3PY 0.00433 55 3PZ 0.00614 56 6 H 1S 0.53482 57 2S 0.32639 58 3PX 0.00302 59 3PY 0.00433 60 3PZ 0.00614 61 7 H 1S 0.54544 62 2S 0.34422 63 3PX 0.00208 64 3PY 0.00122 65 3PZ 0.00765 66 8 O 1S 1.99235 67 2S 0.89798 68 2PX 0.93666 69 2PY 0.96338 70 2PZ 1.01160 71 3S 1.01593 72 3PX 0.52453 73 3PY 0.56227 74 3PZ 0.57283 75 4XX 0.00066 76 4YY -0.00194 77 4ZZ -0.00549 78 4XY 0.00770 79 4XZ 0.00378 80 4YZ 0.00700 81 9 O 1S 1.99235 82 2S 0.89798 83 2PX 0.93666 84 2PY 0.96336 85 2PZ 1.01162 86 3S 1.01593 87 3PX 0.52453 88 3PY 0.56226 89 3PZ 0.57284 90 4XX 0.00066 91 4YY -0.00194 92 4ZZ -0.00550 93 4XY 0.00770 94 4XZ 0.00378 95 4YZ 0.00700 96 10 C 1S 1.99196 97 2S 0.70686 98 2PX 0.64843 99 2PY 0.74715 100 2PZ 0.68007 101 3S 0.49462 102 3PX 0.31229 103 3PY 0.19410 104 3PZ 0.29451 105 4XX -0.01448 106 4YY -0.00121 107 4ZZ -0.01163 108 4XY 0.00853 109 4XZ 0.00465 110 4YZ 0.00943 111 11 C 1S 1.99196 112 2S 0.70687 113 2PX 0.64842 114 2PY 0.74716 115 2PZ 0.68006 116 3S 0.49462 117 3PX 0.31231 118 3PY 0.19409 119 3PZ 0.29451 120 4XX -0.01448 121 4YY -0.00121 122 4ZZ -0.01163 123 4XY 0.00853 124 4XZ 0.00465 125 4YZ 0.00943 126 12 C 1S 1.99270 127 2S 0.70447 128 2PX 0.61289 129 2PY 0.72137 130 2PZ 0.68173 131 3S 0.60235 132 3PX 0.32123 133 3PY 0.23181 134 3PZ 0.25506 135 4XX -0.01531 136 4YY -0.00188 137 4ZZ -0.00541 138 4XY 0.00405 139 4XZ 0.00669 140 4YZ 0.00647 141 13 C 1S 1.99229 142 2S 0.68594 143 2PX 0.72128 144 2PY 0.68397 145 2PZ 0.69442 146 3S 0.57700 147 3PX 0.31307 148 3PY 0.25479 149 3PZ 0.26658 150 4XX -0.00909 151 4YY -0.00422 152 4ZZ -0.00639 153 4XY 0.00658 154 4XZ 0.00885 155 4YZ 0.00725 156 14 C 1S 1.99229 157 2S 0.68594 158 2PX 0.72128 159 2PY 0.68397 160 2PZ 0.69441 161 3S 0.57700 162 3PX 0.31307 163 3PY 0.25479 164 3PZ 0.26659 165 4XX -0.00909 166 4YY -0.00422 167 4ZZ -0.00640 168 4XY 0.00657 169 4XZ 0.00885 170 4YZ 0.00725 171 15 C 1S 1.99270 172 2S 0.70447 173 2PX 0.61290 174 2PY 0.72137 175 2PZ 0.68173 176 3S 0.60237 177 3PX 0.32121 178 3PY 0.23182 179 3PZ 0.25506 180 4XX -0.01531 181 4YY -0.00188 182 4ZZ -0.00541 183 4XY 0.00405 184 4XZ 0.00669 185 4YZ 0.00647 186 16 H 1S 0.53781 187 2S 0.37695 188 3PX 0.00400 189 3PY 0.00352 190 3PZ 0.00548 191 17 H 1S 0.53781 192 2S 0.37695 193 3PX 0.00400 194 3PY 0.00352 195 3PZ 0.00548 196 18 H 1S 0.53825 197 2S 0.36912 198 3PX 0.00261 199 3PY 0.00787 200 3PZ 0.00230 201 19 H 1S 0.53585 202 2S 0.34827 203 3PX 0.00651 204 3PY 0.00291 205 3PZ 0.00270 206 20 H 1S 0.53585 207 2S 0.34828 208 3PX 0.00651 209 3PY 0.00291 210 3PZ 0.00270 211 21 H 1S 0.53825 212 2S 0.36912 213 3PX 0.00261 214 3PY 0.00787 215 3PZ 0.00230 216 22 H 1S 0.53368 217 2S 0.34968 218 3PX 0.00455 219 3PY 0.00279 220 3PZ 0.00473 221 23 H 1S 0.53368 222 2S 0.34967 223 3PX 0.00455 224 3PY 0.00279 225 3PZ 0.00473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.546168 -0.056681 -0.056680 0.376634 0.005403 0.005403 2 C -0.056681 4.864828 0.487564 0.003812 0.393093 -0.041982 3 C -0.056680 0.487564 4.864817 0.003812 -0.041983 0.393091 4 H 0.376634 0.003812 0.003812 0.650538 0.000072 0.000072 5 H 0.005403 0.393093 -0.041983 0.000072 0.570506 -0.000317 6 H 0.005403 -0.041982 0.393091 0.000072 -0.000317 0.570499 7 H 0.371233 0.004751 0.004750 -0.074252 -0.000396 -0.000396 8 O 0.255531 -0.039773 0.227817 -0.035065 0.002530 -0.035464 9 O 0.255534 0.227811 -0.039771 -0.035066 -0.035464 0.002530 10 C -0.000122 -0.017747 -0.022322 0.000006 -0.004305 0.002088 11 C -0.000122 -0.022317 -0.017733 0.000006 0.002088 -0.004304 12 C 0.000223 -0.007048 0.112276 -0.000072 0.001023 -0.018270 13 C -0.000351 -0.014402 -0.004402 0.000060 0.000295 0.000394 14 C -0.000350 -0.004409 -0.014405 0.000060 0.000395 0.000296 15 C 0.000223 0.112291 -0.007048 -0.000072 -0.018277 0.001023 16 H 0.000000 0.000521 -0.000046 0.000000 0.000358 0.000019 17 H 0.000000 -0.000046 0.000522 0.000000 0.000019 0.000358 18 H -0.000030 0.001179 -0.008883 0.000000 -0.000035 -0.000749 19 H -0.000769 0.000517 -0.010792 0.000255 -0.000050 0.000553 20 H -0.000768 -0.010785 0.000517 0.000254 0.000552 -0.000050 21 H -0.000030 -0.008886 0.001180 0.000000 -0.000750 -0.000035 22 H -0.000020 0.000382 0.001980 -0.000002 0.000004 -0.000067 23 H -0.000020 0.001980 0.000382 -0.000002 -0.000067 0.000004 7 8 9 10 11 12 1 C 0.371233 0.255531 0.255534 -0.000122 -0.000122 0.000223 2 C 0.004751 -0.039773 0.227811 -0.017747 -0.022317 -0.007048 3 C 0.004750 0.227817 -0.039771 -0.022322 -0.017733 0.112276 4 H -0.074252 -0.035065 -0.035066 0.000006 0.000006 -0.000072 5 H -0.000396 0.002530 -0.035464 -0.004305 0.002088 0.001023 6 H -0.000396 -0.035464 0.002530 0.002088 -0.004304 -0.018270 7 H 0.698668 -0.050677 -0.050679 -0.000063 -0.000063 0.000702 8 O -0.050677 8.207620 -0.042330 0.000486 0.000582 -0.010665 9 O -0.050679 -0.042330 8.207632 0.000583 0.000486 -0.000381 10 C -0.000063 0.000486 0.000583 4.861655 0.511647 -0.048941 11 C -0.000063 0.000582 0.000486 0.511647 4.861610 0.546186 12 C 0.000702 -0.010665 -0.000381 -0.048941 0.546186 4.971095 13 C 0.000443 -0.005150 0.000395 -0.029567 -0.028128 0.372362 14 C 0.000441 0.000396 -0.005146 -0.028126 -0.029566 -0.034998 15 C 0.000702 -0.000381 -0.010668 0.546163 -0.048940 -0.023910 16 H 0.000000 0.000001 -0.000015 0.376961 -0.050024 0.005961 17 H 0.000000 -0.000015 0.000001 -0.050026 0.376960 -0.050185 18 H 0.000012 0.000538 -0.000013 0.007435 -0.041025 0.372415 19 H -0.002382 0.013116 0.000136 0.001088 0.003712 -0.033735 20 H -0.002379 0.000136 0.013110 0.003712 0.001087 0.001532 21 H 0.000012 -0.000013 0.000538 -0.041026 0.007435 0.000126 22 H 0.000089 0.000032 -0.000028 0.001736 -0.006028 -0.039891 23 H 0.000089 -0.000028 0.000032 -0.006031 0.001737 0.002436 13 14 15 16 17 18 1 C -0.000351 -0.000350 0.000223 0.000000 0.000000 -0.000030 2 C -0.014402 -0.004409 0.112291 0.000521 -0.000046 0.001179 3 C -0.004402 -0.014405 -0.007048 -0.000046 0.000522 -0.008883 4 H 0.000060 0.000060 -0.000072 0.000000 0.000000 0.000000 5 H 0.000295 0.000395 -0.018277 0.000358 0.000019 -0.000035 6 H 0.000394 0.000296 0.001023 0.000019 0.000358 -0.000749 7 H 0.000443 0.000441 0.000702 0.000000 0.000000 0.000012 8 O -0.005150 0.000396 -0.000381 0.000001 -0.000015 0.000538 9 O 0.000395 -0.005146 -0.010668 -0.000015 0.000001 -0.000013 10 C -0.029567 -0.028126 0.546163 0.376961 -0.050026 0.007435 11 C -0.028128 -0.029566 -0.048940 -0.050024 0.376960 -0.041025 12 C 0.372362 -0.034998 -0.023910 0.005961 -0.050185 0.372415 13 C 4.950583 0.338145 -0.034994 -0.000095 0.005509 -0.049691 14 C 0.338145 4.950581 0.372357 0.005509 -0.000095 0.005247 15 C -0.034994 0.372357 4.971121 -0.050186 0.005962 0.000126 16 H -0.000095 0.005509 -0.050186 0.655788 -0.007978 -0.000152 17 H 0.005509 -0.000095 0.005962 -0.007978 0.655787 -0.008626 18 H -0.049691 0.005247 0.000126 -0.000152 -0.008626 0.644885 19 H 0.362158 -0.028221 0.001530 0.000018 -0.000209 -0.001262 20 H -0.028222 0.362162 -0.033729 -0.000209 0.000018 -0.000161 21 H 0.005246 -0.049690 0.372416 -0.008626 -0.000152 -0.000005 22 H 0.385657 -0.033941 0.002438 -0.000001 -0.000043 -0.000943 23 H -0.033940 0.385657 -0.039896 -0.000043 -0.000001 -0.000120 19 20 21 22 23 1 C -0.000769 -0.000768 -0.000030 -0.000020 -0.000020 2 C 0.000517 -0.010785 -0.008886 0.000382 0.001980 3 C -0.010792 0.000517 0.001180 0.001980 0.000382 4 H 0.000255 0.000254 0.000000 -0.000002 -0.000002 5 H -0.000050 0.000552 -0.000750 0.000004 -0.000067 6 H 0.000553 -0.000050 -0.000035 -0.000067 0.000004 7 H -0.002382 -0.002379 0.000012 0.000089 0.000089 8 O 0.013116 0.000136 -0.000013 0.000032 -0.000028 9 O 0.000136 0.013110 0.000538 -0.000028 0.000032 10 C 0.001088 0.003712 -0.041026 0.001736 -0.006031 11 C 0.003712 0.001087 0.007435 -0.006028 0.001737 12 C -0.033735 0.001532 0.000126 -0.039891 0.002436 13 C 0.362158 -0.028222 0.005246 0.385657 -0.033940 14 C -0.028221 0.362162 -0.049690 -0.033941 0.385657 15 C 0.001530 -0.033729 0.372416 0.002438 -0.039896 16 H 0.000018 -0.000209 -0.008626 -0.000001 -0.000043 17 H -0.000209 0.000018 -0.000152 -0.000043 -0.000001 18 H -0.001262 -0.000161 -0.000005 -0.000943 -0.000120 19 H 0.642332 -0.013680 -0.000161 -0.042530 0.004605 20 H -0.013680 0.642322 -0.001263 0.004604 -0.042526 21 H -0.000161 -0.001263 0.644883 -0.000120 -0.000942 22 H -0.042530 0.004604 -0.000120 0.636243 -0.014117 23 H 0.004605 -0.042526 -0.000942 -0.014117 0.636239 Mulliken charges: 1 1 C 0.299593 2 C 0.125347 3 C 0.125357 4 H 0.108950 5 H 0.125305 6 H 0.125304 7 H 0.099395 8 O -0.489227 9 O -0.489229 10 C -0.065284 11 C -0.065286 12 C -0.118243 13 C -0.192307 14 C -0.192298 15 C -0.118250 16 H 0.072238 17 H 0.072240 18 H 0.079857 19 H 0.103772 20 H 0.103766 21 H 0.079862 22 H 0.104567 23 H 0.104572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.507938 2 C 0.250651 3 C 0.250660 8 O -0.489227 9 O -0.489229 10 C 0.006954 11 C 0.006954 12 C -0.038386 13 C 0.016032 14 C 0.016040 15 C -0.038388 APT charges: 1 1 C 0.781697 2 C 0.343615 3 C 0.343644 4 H -0.076093 5 H 0.009953 6 H 0.009957 7 H -0.067910 8 O -0.677020 9 O -0.676974 10 C -0.101167 11 C -0.101101 12 C 0.121093 13 C 0.066256 14 C 0.066259 15 C 0.121132 16 H 0.003829 17 H 0.003829 18 H -0.025333 19 H -0.019688 20 H -0.019693 21 H -0.025327 22 H -0.040478 23 H -0.040478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.637693 2 C 0.353568 3 C 0.353601 8 O -0.677020 9 O -0.676974 10 C -0.097338 11 C -0.097272 12 C 0.095760 13 C 0.006089 14 C 0.006088 15 C 0.095805 Electronic spatial extent (au): = 1460.8480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3014 Y= 0.0000 Z= -0.2278 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0155 YY= -66.3015 ZZ= -61.1335 XY= 0.0000 XZ= -2.5790 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5320 YY= -1.8180 ZZ= 3.3500 XY= 0.0000 XZ= -2.5790 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3734 YYY= 0.0008 ZZZ= -4.4614 XYY= 4.5795 XXY= -0.0007 XXZ= 2.4181 XZZ= -4.3625 YZZ= -0.0003 YYZ= -4.5690 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8108 YYYY= -454.4628 ZZZZ= -400.8122 XXXY= 0.0006 XXXZ= -25.0766 YYYX= -0.0012 YYYZ= -0.0004 ZZZX= 1.5731 ZZZY= 0.0012 XXYY= -270.1172 XXZZ= -230.5285 YYZZ= -137.1138 XXYZ= -0.0012 YYXZ= -2.4996 ZZXY= -0.0006 N-N= 6.508662445164D+02 E-N=-2.466746780282D+03 KE= 4.958816297387D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026223 2 O -19.177403 29.026372 3 O -10.293250 15.889054 4 O -10.239130 15.881495 5 O -10.238550 15.892767 6 O -10.186749 15.890830 7 O -10.186727 15.884933 8 O -10.180604 15.883419 9 O -10.180427 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886374 12 O -1.107425 2.299113 13 O -1.013461 2.787815 14 O -0.829597 1.403786 15 O -0.766034 1.725798 16 O -0.733955 1.479821 17 O -0.728919 1.518942 18 O -0.643853 1.896823 19 O -0.614331 1.758670 20 O -0.603899 1.461979 21 O -0.584603 1.411768 22 O -0.531903 1.336045 23 O -0.511242 1.177414 24 O -0.493636 0.993008 25 O -0.469477 1.355144 26 O -0.446222 1.569106 27 O -0.443176 1.216093 28 O -0.440912 1.502149 29 O -0.405888 1.356194 30 O -0.397286 1.211959 31 O -0.389298 1.709718 32 O -0.383894 1.292392 33 O -0.373361 1.586129 34 O -0.355405 2.366502 35 O -0.348998 1.408400 36 O -0.328273 1.781310 37 O -0.319070 1.470190 38 O -0.316849 1.391170 39 O -0.286387 1.369387 40 O -0.198397 1.279157 41 O -0.186155 1.796822 42 V -0.007625 1.480675 43 V 0.009540 1.671244 44 V 0.083588 0.941410 45 V 0.112348 0.986904 46 V 0.118036 1.786059 47 V 0.120950 1.828693 48 V 0.123108 0.999733 49 V 0.135344 1.073504 50 V 0.143721 1.562877 51 V 0.145464 1.037751 52 V 0.163158 1.617830 53 V 0.171301 1.396906 54 V 0.177261 1.369784 55 V 0.192686 1.270968 56 V 0.196986 2.347079 57 V 0.203314 1.218441 58 V 0.228612 1.305331 59 V 0.235900 1.139603 60 V 0.242040 1.406870 61 V 0.248325 1.431238 62 V 0.303167 1.679658 63 V 0.311640 1.475002 64 V 0.324706 1.763707 65 V 0.368500 2.506242 66 V 0.429413 1.911085 67 V 0.471059 1.799965 68 V 0.475088 1.839866 69 V 0.485077 1.593911 70 V 0.506025 1.998292 71 V 0.520063 2.130072 72 V 0.544544 2.495841 73 V 0.544581 1.918471 74 V 0.546485 1.917765 75 V 0.567826 2.362877 76 V 0.576832 2.179739 77 V 0.603928 2.293898 78 V 0.607726 1.954711 79 V 0.612287 1.906989 80 V 0.631361 2.375996 81 V 0.661820 2.527817 82 V 0.675160 2.540632 83 V 0.703915 2.359726 84 V 0.716057 2.416894 85 V 0.735505 2.508910 86 V 0.747981 2.574664 87 V 0.765302 2.164877 88 V 0.784053 2.361038 89 V 0.787293 2.564261 90 V 0.795383 2.382563 91 V 0.819234 2.476496 92 V 0.835181 2.290432 93 V 0.836254 2.666254 94 V 0.847624 2.529184 95 V 0.860025 2.460681 96 V 0.863662 2.556767 97 V 0.867837 2.411502 98 V 0.872105 2.752404 99 V 0.879188 2.409422 100 V 0.900792 2.602790 101 V 0.915026 2.639578 102 V 0.923419 2.492867 103 V 0.941752 2.594375 104 V 0.994772 2.296175 105 V 1.001131 2.224613 106 V 1.014234 2.834105 107 V 1.014426 2.337087 108 V 1.075716 2.982802 109 V 1.088036 2.552763 110 V 1.099653 2.725357 111 V 1.135711 3.041953 112 V 1.137829 2.581222 113 V 1.175534 2.452638 114 V 1.193865 2.503968 115 V 1.234923 2.356006 116 V 1.254148 2.494510 117 V 1.327824 2.512619 118 V 1.332546 2.666590 119 V 1.355192 2.527609 120 V 1.375459 2.508726 121 V 1.377186 2.450097 122 V 1.390837 2.814455 123 V 1.427975 2.547610 124 V 1.457485 2.580993 125 V 1.463893 2.703839 126 V 1.538619 2.649690 127 V 1.582756 2.718102 128 V 1.620058 2.781956 129 V 1.661298 2.817208 130 V 1.682054 2.687316 131 V 1.701862 2.848355 132 V 1.718924 2.803467 133 V 1.726815 2.920936 134 V 1.750947 3.005842 135 V 1.820241 3.067790 136 V 1.846681 3.167267 137 V 1.857385 3.068219 138 V 1.858560 3.127950 139 V 1.866858 3.032147 140 V 1.892398 3.101624 141 V 1.908241 3.321403 142 V 1.931049 3.281618 143 V 1.936429 3.299110 144 V 1.938517 3.525114 145 V 1.948307 3.218102 146 V 1.949792 3.419942 147 V 1.974651 3.142679 148 V 2.015208 3.249839 149 V 2.016443 3.263080 150 V 2.043400 3.221117 151 V 2.054658 3.464814 152 V 2.056461 3.319701 153 V 2.073531 3.265927 154 V 2.090764 3.273908 155 V 2.131347 3.338093 156 V 2.149397 3.282812 157 V 2.214002 3.412120 158 V 2.258448 3.421581 159 V 2.264582 3.281364 160 V 2.275280 3.505506 161 V 2.296042 3.342427 162 V 2.300626 3.667779 163 V 2.329233 3.562543 164 V 2.330147 3.621908 165 V 2.356636 3.788261 166 V 2.370284 3.507731 167 V 2.391616 3.454381 168 V 2.421449 3.518627 169 V 2.434300 3.756182 170 V 2.444351 3.691644 171 V 2.448107 3.538570 172 V 2.456388 3.674554 173 V 2.481574 3.631223 174 V 2.482471 3.607533 175 V 2.500938 3.544471 176 V 2.535336 3.701449 177 V 2.541710 3.863613 178 V 2.555608 3.714399 179 V 2.584501 3.667490 180 V 2.594467 3.901790 181 V 2.601196 3.852819 182 V 2.607148 3.711786 183 V 2.631364 3.865409 184 V 2.638884 3.980835 185 V 2.700862 3.827983 186 V 2.725905 4.019850 187 V 2.734467 3.883721 188 V 2.753805 4.054098 189 V 2.774098 4.143197 190 V 2.778553 4.123827 191 V 2.811312 4.113041 192 V 2.826017 3.961677 193 V 2.850343 4.178991 194 V 2.857818 4.577945 195 V 2.898336 4.104341 196 V 2.933177 4.205235 197 V 2.956126 4.302173 198 V 2.972566 4.224835 199 V 3.046707 4.645830 200 V 3.074091 4.513405 201 V 3.113975 4.866612 202 V 3.242756 4.741854 203 V 3.249093 4.962822 204 V 3.265668 4.934481 205 V 3.267939 4.985043 206 V 3.279869 5.142995 207 V 3.326575 5.031924 208 V 3.369771 5.092767 209 V 3.400393 5.056312 210 V 3.430324 5.091818 211 V 3.474822 5.238773 212 V 3.555949 5.205233 213 V 3.636547 5.841038 214 V 3.756706 5.671772 215 V 4.059299 10.853754 216 V 4.188983 10.068665 217 V 4.217251 10.649005 218 V 4.354579 10.265705 219 V 4.417088 9.954785 220 V 4.492098 9.942273 221 V 4.528753 10.275743 222 V 4.577952 10.238823 223 V 4.654965 10.193078 224 V 4.827655 10.589038 225 V 5.038332 11.487134 Total kinetic energy from orbitals= 4.958816297387D+02 Exact polarizability: 122.003 0.000 97.332 -6.359 0.000 86.881 Approx polarizability: 206.157 0.003 182.115 -7.887 0.001 129.078 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 --- -530.8265 -6.6095 0.0003 0.0005 0.0006 1.1864 Low frequencies --- 12.5593 99.4635 123.1277 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6863488 4.9888939 9.1147523 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 -- -530.8264 99.4588 123.1244 Red. masses -- 6.9481 4.2786 2.4443 Frc consts -- 1.1535 0.0249 0.0218 IR Inten -- 0.4245 0.0079 10.1752 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.16 -0.09 -0.01 -0.13 10 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 11 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 12 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 13 6 0.00 0.00 0.02 0.08 -0.15 -0.02 0.02 0.00 0.04 14 6 0.00 0.00 0.02 -0.08 -0.15 0.02 0.02 0.00 0.04 15 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 16 1 0.16 0.00 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 17 1 0.16 0.00 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 18 1 -0.15 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 19 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.07 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.07 21 1 -0.15 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 22 1 0.11 -0.02 -0.10 0.07 -0.10 0.01 0.05 0.01 0.02 23 1 0.11 0.02 -0.10 -0.07 -0.10 -0.01 0.05 -0.01 0.02 4 5 6 A A A Frequencies -- 135.6542 174.5463 202.8133 Red. masses -- 4.5333 4.1127 1.8505 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5901 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 -0.01 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.16 0.00 0.25 0.00 0.04 0.00 5 1 0.09 -0.09 -0.05 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.05 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.28 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.10 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.10 0.04 0.01 0.05 10 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 11 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 12 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 0.03 -0.01 -0.05 -0.22 0.00 -0.11 0.16 0.01 0.05 14 6 -0.03 -0.01 0.05 -0.22 0.00 -0.11 -0.16 0.01 -0.05 15 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 0.16 0.05 0.15 0.16 0.00 0.13 0.06 -0.03 0.06 17 1 -0.16 0.05 -0.15 0.16 0.00 0.13 -0.06 -0.03 -0.06 18 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 19 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 22 1 0.20 -0.04 -0.23 -0.31 0.01 -0.02 0.42 0.21 -0.10 23 1 -0.20 -0.04 0.23 -0.31 -0.01 -0.02 -0.42 0.21 0.10 7 8 9 A A A Frequencies -- 245.0904 279.5306 370.5877 Red. masses -- 6.9594 4.5365 3.0120 Frc consts -- 0.2463 0.2088 0.2437 IR Inten -- 0.3912 0.2728 0.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 -0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 -0.11 0.00 -0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 -0.11 0.00 -0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 0.01 0.00 -0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 -0.18 0.01 -0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 -0.18 -0.01 -0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 -0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 0.03 -0.01 0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 0.03 0.01 0.03 10 6 -0.02 -0.12 -0.04 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 0.02 -0.12 0.04 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 0.05 -0.10 0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 13 6 0.04 -0.07 0.05 0.00 0.00 0.11 0.13 0.00 0.04 14 6 -0.04 -0.07 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 15 6 -0.05 -0.10 -0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 16 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 0.14 -0.02 0.18 17 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 0.14 0.02 0.18 18 1 -0.01 -0.09 0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 19 1 0.05 -0.10 0.05 0.00 0.00 0.14 0.19 0.01 0.28 20 1 -0.05 -0.10 -0.05 0.00 0.00 0.14 0.19 -0.01 0.28 21 1 0.01 -0.09 -0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 22 1 0.05 -0.01 0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 23 1 -0.05 -0.01 -0.07 0.02 0.01 0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 508.0415 539.5064 593.4910 Red. masses -- 4.7299 3.9854 3.8642 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1514 0.9448 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 6 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 8 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 9 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 10 6 0.13 -0.05 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 11 6 -0.13 -0.05 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 12 6 0.11 -0.05 0.01 -0.02 0.03 0.14 -0.10 0.04 0.01 13 6 0.02 0.12 -0.05 -0.03 -0.14 0.16 -0.01 -0.06 0.04 14 6 -0.02 0.12 0.05 0.03 -0.14 -0.16 0.01 -0.06 -0.04 15 6 -0.11 -0.05 -0.01 0.02 0.03 -0.14 0.10 0.03 -0.01 16 1 0.30 0.03 0.37 0.46 0.05 0.11 -0.17 -0.04 -0.33 17 1 -0.30 0.03 -0.37 -0.46 0.05 -0.11 0.17 -0.04 0.33 18 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 19 1 -0.01 0.11 -0.18 -0.08 -0.09 0.12 0.05 -0.08 0.25 20 1 0.01 0.11 0.18 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 21 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 22 1 -0.10 0.11 0.06 -0.09 -0.08 0.25 0.17 -0.03 -0.11 23 1 0.10 0.11 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 13 14 15 A A A Frequencies -- 595.1464 707.7610 745.3528 Red. masses -- 5.3913 1.2406 5.5100 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8537 29.5950 2.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.12 0.00 0.12 2 6 -0.05 0.02 -0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.08 3 6 -0.05 -0.02 -0.07 -0.01 0.02 0.03 0.09 0.02 -0.08 4 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 5 1 -0.21 0.00 -0.15 0.27 0.06 0.20 -0.13 0.22 0.04 6 1 -0.21 0.00 -0.15 0.27 -0.06 0.20 -0.13 -0.22 0.04 7 1 -0.02 0.00 0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 8 8 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 0.35 0.00 9 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.35 0.00 10 6 0.14 -0.03 -0.17 0.04 0.02 0.04 0.03 0.01 0.04 11 6 0.14 0.03 -0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 12 6 0.02 0.31 0.02 -0.02 0.05 -0.01 0.01 -0.01 0.00 13 6 -0.05 0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 15 6 0.02 -0.31 0.02 -0.02 -0.05 -0.01 0.01 0.01 0.00 16 1 0.03 0.21 -0.07 -0.31 -0.03 -0.24 -0.28 -0.07 -0.23 17 1 0.03 -0.21 -0.08 -0.31 0.03 -0.24 -0.28 0.07 -0.23 18 1 0.05 0.30 0.09 -0.39 0.11 -0.24 -0.20 0.03 -0.13 19 1 -0.09 -0.04 -0.04 0.00 -0.02 -0.01 -0.03 0.04 -0.08 20 1 -0.09 0.04 -0.04 0.00 0.02 -0.01 -0.03 -0.04 -0.08 21 1 0.05 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.03 -0.13 22 1 -0.14 -0.12 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 23 1 -0.14 0.12 0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 16 17 18 A A A Frequencies -- 779.2995 811.9158 832.3394 Red. masses -- 1.2026 1.8208 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2638 0.0100 19.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.08 -0.08 0.02 0.08 0.05 -0.04 3 6 -0.01 0.02 -0.01 0.08 -0.08 -0.02 -0.08 0.05 0.04 4 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 5 1 0.36 0.21 0.31 0.19 0.06 0.23 -0.36 -0.21 -0.41 6 1 0.36 -0.21 0.32 -0.19 0.06 -0.23 0.36 -0.21 0.41 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.04 0.00 0.04 0.05 -0.03 0.01 -0.01 -0.01 9 8 0.01 -0.04 0.00 -0.04 0.05 0.03 -0.01 -0.01 0.01 10 6 -0.03 0.00 -0.03 0.09 0.04 0.02 0.06 0.01 0.00 11 6 -0.03 0.00 -0.03 -0.09 0.04 -0.02 -0.06 0.01 0.00 12 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.02 -0.02 0.01 -0.06 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.02 0.02 0.01 0.06 15 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 16 1 0.22 0.09 0.22 -0.13 0.00 -0.16 -0.14 -0.04 -0.18 17 1 0.22 -0.09 0.22 0.13 0.00 0.16 0.14 -0.04 0.18 18 1 0.07 0.03 0.08 0.47 -0.14 0.25 0.18 -0.05 0.11 19 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.06 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.06 21 1 0.07 -0.03 0.08 -0.47 -0.14 -0.25 -0.18 -0.05 -0.11 22 1 0.16 0.12 -0.15 0.06 0.03 -0.10 0.07 -0.01 -0.16 23 1 0.16 -0.12 -0.15 -0.06 0.03 0.10 -0.07 -0.01 0.16 19 20 21 A A A Frequencies -- 837.2296 851.7583 874.7519 Red. masses -- 2.0572 1.5303 3.3631 Frc consts -- 0.8496 0.6541 1.5162 IR Inten -- 0.0189 0.2198 18.2330 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 -0.13 0.00 2 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.18 -0.08 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.18 0.08 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.06 0.05 0.06 0.19 0.12 0.17 0.34 0.38 0.18 6 1 0.06 -0.05 0.06 0.19 -0.12 0.17 -0.34 0.38 -0.18 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 0.04 0.02 0.03 11 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 12 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 -0.04 -0.01 13 6 0.11 0.13 -0.09 0.04 -0.07 0.09 -0.02 0.01 0.01 14 6 0.11 -0.13 -0.09 0.04 0.07 0.09 0.02 0.01 -0.01 15 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 -0.04 0.01 16 1 0.00 0.02 0.11 0.27 -0.01 0.14 -0.14 0.01 -0.11 17 1 0.00 -0.02 0.11 0.27 0.01 0.14 0.14 0.01 0.11 18 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 0.23 -0.07 0.10 19 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 -0.01 0.04 0.06 20 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 0.01 0.04 -0.06 21 1 -0.02 -0.06 0.21 -0.13 0.04 -0.20 -0.23 -0.07 -0.10 22 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 0.01 0.03 -0.01 23 1 -0.22 0.18 0.07 -0.21 0.31 0.21 -0.01 0.03 0.01 22 23 24 A A A Frequencies -- 921.8760 946.4813 959.9860 Red. masses -- 2.2158 3.2340 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4020 51.3048 1.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.33 0.00 0.01 0.00 -0.01 2 6 -0.03 0.00 0.01 -0.04 0.02 0.03 0.00 -0.03 0.03 3 6 0.03 0.00 -0.01 0.04 0.02 -0.03 0.00 0.03 0.03 4 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 5 1 0.01 0.10 0.11 -0.40 0.21 0.07 -0.12 -0.20 -0.15 6 1 -0.01 0.10 -0.11 0.40 0.21 -0.07 -0.12 0.20 -0.15 7 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 8 8 -0.01 -0.03 0.01 0.02 -0.17 -0.03 0.01 0.02 -0.01 9 8 0.01 -0.03 -0.01 -0.02 -0.17 0.03 0.01 -0.02 -0.01 10 6 0.04 -0.04 -0.04 0.01 0.01 0.03 -0.03 0.03 -0.04 11 6 -0.04 -0.04 0.04 -0.01 0.01 -0.03 -0.03 -0.03 -0.04 12 6 0.02 0.12 0.09 0.00 -0.03 -0.02 0.04 -0.01 0.06 13 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 14 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 15 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.04 0.01 0.06 16 1 0.21 -0.24 -0.07 -0.20 0.04 -0.10 0.24 0.10 0.20 17 1 -0.21 -0.24 0.07 0.20 0.04 0.09 0.25 -0.10 0.20 18 1 0.05 0.11 0.25 -0.04 -0.03 -0.07 -0.50 0.07 -0.16 19 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 20 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.01 0.01 21 1 -0.05 0.11 -0.25 0.04 -0.03 0.07 -0.50 -0.07 -0.16 22 1 0.05 -0.20 -0.21 0.00 0.06 0.05 0.01 0.15 0.02 23 1 -0.05 -0.20 0.21 0.00 0.06 -0.05 0.01 -0.15 0.02 25 26 27 A A A Frequencies -- 961.9268 1005.3604 1010.8875 Red. masses -- 1.7948 5.3332 1.7146 Frc consts -- 0.9785 3.1760 1.0324 IR Inten -- 10.6144 19.1897 7.5944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 6 0.01 0.01 0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 4 1 0.00 0.05 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 -0.06 0.04 0.00 0.15 0.25 -0.08 -0.08 -0.01 -0.05 6 1 0.06 0.04 0.00 0.15 -0.25 -0.08 0.08 -0.01 0.05 7 1 0.00 0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 10 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 11 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 12 6 -0.01 -0.10 -0.01 0.02 -0.03 0.04 -0.05 0.09 -0.04 13 6 -0.02 0.04 -0.07 -0.01 0.02 0.00 -0.02 -0.03 0.08 14 6 0.02 0.04 0.07 -0.01 -0.02 0.00 0.02 -0.03 -0.08 15 6 0.01 -0.10 0.01 0.02 0.03 0.04 0.05 0.09 0.04 16 1 0.52 0.13 0.33 0.09 0.01 0.03 0.16 0.03 0.28 17 1 -0.52 0.13 -0.33 0.09 -0.01 0.03 -0.16 0.03 -0.28 18 1 0.11 -0.11 -0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 19 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 1 -0.11 -0.11 0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 22 1 0.06 0.07 -0.13 0.04 0.12 0.00 -0.01 -0.05 0.06 23 1 -0.06 0.07 0.13 0.04 -0.12 0.00 0.01 -0.05 -0.06 28 29 30 A A A Frequencies -- 1019.5510 1046.9814 1067.8829 Red. masses -- 2.7414 2.0065 2.0181 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2798 5.5850 94.0404 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.00 -0.01 0.00 0.12 0.00 -0.13 2 6 -0.01 0.03 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 -0.01 -0.03 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 0.04 0.00 -0.04 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 0.00 0.13 0.09 -0.05 0.00 0.03 -0.29 0.50 0.16 6 1 0.00 -0.13 0.09 0.05 0.00 -0.03 -0.29 -0.50 0.16 7 1 0.02 0.00 -0.03 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.07 0.00 0.06 9 8 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.07 0.00 0.06 10 6 0.11 0.10 -0.06 -0.03 -0.02 0.06 -0.01 -0.03 0.00 11 6 0.11 -0.10 -0.06 0.03 -0.02 -0.06 -0.01 0.03 0.00 12 6 -0.05 -0.13 -0.03 0.07 0.04 0.05 0.03 0.00 0.04 13 6 -0.03 0.15 0.06 -0.17 -0.02 -0.01 0.01 -0.02 -0.02 14 6 -0.03 -0.15 0.06 0.17 -0.02 0.01 0.01 0.02 -0.02 15 6 -0.05 0.13 -0.03 -0.07 0.04 -0.05 0.03 0.00 0.04 16 1 -0.03 0.06 -0.21 -0.01 -0.01 0.08 0.06 -0.08 0.02 17 1 -0.03 -0.06 -0.21 0.01 -0.01 -0.08 0.05 0.08 0.02 18 1 -0.14 -0.16 0.32 -0.13 0.07 -0.06 -0.14 0.03 -0.08 19 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.07 20 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.07 21 1 -0.14 0.16 0.32 0.13 0.07 0.06 -0.14 -0.03 -0.08 22 1 -0.04 0.17 0.07 0.26 0.05 -0.37 0.00 0.12 0.05 23 1 -0.04 -0.17 0.07 -0.26 0.05 0.37 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1092.6484 1107.5035 1152.1210 Red. masses -- 3.2122 1.6988 1.4847 Frc consts -- 2.2595 1.2276 1.1611 IR Inten -- 0.6381 0.6555 6.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.17 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 5 1 -0.58 -0.11 -0.04 -0.03 0.03 0.00 0.02 0.00 -0.01 6 1 0.58 -0.11 0.04 -0.03 -0.03 0.00 0.02 0.00 -0.01 7 1 0.00 0.20 0.00 0.01 0.00 -0.01 0.61 0.00 -0.28 8 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 10 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 11 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 13 6 0.03 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 6 -0.03 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 15 6 0.02 -0.01 0.02 -0.04 0.01 0.06 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 -0.14 0.46 0.10 -0.01 0.02 0.01 17 1 0.01 0.01 0.02 -0.14 -0.46 0.10 -0.01 -0.02 0.01 18 1 0.04 -0.02 0.01 -0.11 -0.03 0.31 0.02 0.00 -0.02 19 1 -0.01 0.04 -0.08 0.01 -0.15 -0.11 -0.01 0.03 0.02 20 1 0.01 0.04 0.08 0.01 0.15 -0.11 -0.01 -0.03 0.02 21 1 -0.04 -0.02 -0.01 -0.11 0.03 0.31 0.02 0.00 -0.02 22 1 -0.04 -0.01 0.07 0.03 -0.25 -0.12 0.01 -0.03 -0.02 23 1 0.04 -0.01 -0.07 0.03 0.25 -0.12 0.01 0.03 -0.02 34 35 36 A A A Frequencies -- 1178.5445 1179.0372 1201.7645 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9224 0.9582 0.8959 IR Inten -- 41.1953 0.0018 0.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.04 0.00 -0.05 0.00 0.02 0.00 0.00 0.70 0.00 5 1 -0.01 -0.02 -0.04 0.00 0.00 -0.01 0.02 -0.03 -0.02 6 1 -0.01 0.02 -0.04 0.00 0.00 0.01 -0.01 -0.03 0.02 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 10 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 11 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 12 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 16 1 -0.17 0.38 0.15 -0.16 0.36 0.14 0.00 -0.01 0.00 17 1 -0.17 -0.38 0.15 0.16 0.36 -0.14 0.00 -0.01 0.00 18 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 0.01 0.00 -0.02 19 1 -0.06 0.29 0.19 0.01 -0.06 -0.04 0.00 -0.01 0.00 20 1 -0.06 -0.29 0.19 -0.01 -0.06 0.04 0.00 -0.01 0.00 21 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.01 0.00 0.02 22 1 0.02 -0.03 -0.05 0.01 -0.11 -0.05 0.00 0.01 0.00 23 1 0.02 0.03 -0.05 -0.01 -0.11 0.05 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1201.9782 1228.2929 1289.4799 Red. masses -- 1.7794 1.2338 1.0925 Frc consts -- 1.5147 1.0967 1.0703 IR Inten -- 201.3929 36.9116 3.1104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.06 0.03 0.00 -0.03 0.00 0.00 0.00 2 6 -0.06 0.05 0.05 0.01 -0.02 -0.03 0.00 0.00 -0.01 3 6 -0.06 -0.05 0.05 0.01 0.02 -0.03 0.00 0.00 0.01 4 1 -0.08 0.00 0.09 0.03 0.00 -0.03 0.00 0.01 0.00 5 1 -0.28 0.29 0.17 0.24 -0.18 -0.09 -0.02 0.03 0.01 6 1 -0.28 -0.29 0.17 0.24 0.18 -0.09 0.02 0.03 -0.01 7 1 0.03 0.00 0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 8 8 0.09 -0.02 -0.08 -0.04 0.01 0.04 0.00 0.00 0.00 9 8 0.09 0.02 -0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 13 6 0.02 0.00 -0.01 0.04 0.00 0.00 0.05 0.01 0.03 14 6 0.02 0.00 -0.01 0.04 0.00 0.00 -0.05 0.01 -0.03 15 6 -0.02 0.01 0.00 -0.04 0.01 -0.02 -0.02 0.00 -0.01 16 1 -0.10 0.23 0.09 -0.05 0.13 0.04 0.02 -0.02 0.00 17 1 -0.10 -0.23 0.09 -0.05 -0.13 0.04 -0.02 -0.02 0.00 18 1 0.10 -0.01 -0.16 0.10 -0.02 -0.01 0.01 0.01 -0.05 19 1 0.03 -0.05 -0.05 0.06 -0.21 -0.20 -0.07 0.40 0.13 20 1 0.03 0.05 -0.05 0.06 0.21 -0.20 0.07 0.40 -0.14 21 1 0.10 0.01 -0.16 0.10 0.02 -0.01 -0.01 0.01 0.05 22 1 -0.08 0.31 0.24 -0.10 0.39 0.32 0.04 -0.51 -0.21 23 1 -0.08 -0.31 0.24 -0.10 -0.39 0.32 -0.04 -0.51 0.21 40 41 42 A A A Frequencies -- 1302.8931 1310.9627 1360.9068 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0062 5.1666 0.8513 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 -0.02 0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 0.02 0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 5 1 -0.38 0.47 0.23 -0.15 0.08 0.04 0.00 0.00 0.00 6 1 0.38 0.47 -0.23 -0.15 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.03 -0.02 11 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.03 0.02 12 6 0.00 0.00 0.00 0.04 -0.02 -0.10 -0.02 -0.01 0.03 13 6 0.00 0.00 0.00 -0.01 0.12 0.08 -0.02 0.08 0.07 14 6 0.00 0.00 0.00 -0.01 -0.12 0.08 0.02 0.08 -0.07 15 6 0.00 0.00 0.00 0.04 0.02 -0.10 0.02 -0.01 -0.03 16 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.10 0.23 0.08 17 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.10 0.23 -0.08 18 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.16 -0.01 -0.27 19 1 0.01 -0.02 0.00 0.09 -0.42 -0.34 0.06 -0.37 -0.28 20 1 -0.01 -0.02 0.00 0.09 0.42 -0.34 -0.06 -0.37 0.28 21 1 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.16 -0.01 0.27 22 1 -0.01 0.03 0.02 0.07 -0.22 -0.17 0.08 -0.24 -0.18 23 1 0.01 0.03 -0.02 0.08 0.22 -0.17 -0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1394.7324 1447.7640 1456.6747 Red. masses -- 1.5802 2.5164 1.3340 Frc consts -- 1.8111 3.1076 1.6677 IR Inten -- 2.6607 75.9200 3.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.06 0.20 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.06 -0.20 0.01 -0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 5 1 0.01 0.00 0.01 0.37 -0.15 -0.16 -0.10 0.14 0.05 6 1 -0.01 0.00 -0.01 0.37 0.15 -0.16 0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 11 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 12 6 -0.04 0.04 0.09 -0.03 -0.05 0.09 0.00 0.00 0.00 13 6 0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 14 6 -0.03 -0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 15 6 0.04 0.04 -0.09 -0.03 0.05 0.09 0.00 0.00 0.00 16 1 -0.20 0.39 0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 17 1 0.20 0.39 -0.16 -0.03 -0.05 -0.01 0.00 -0.01 0.01 18 1 0.21 0.05 -0.30 0.07 -0.03 -0.31 -0.01 0.00 0.00 19 1 0.00 0.22 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 20 1 0.00 0.22 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 1 -0.21 0.05 0.30 0.07 0.03 -0.31 0.01 0.00 0.00 22 1 -0.07 0.14 0.10 0.02 -0.24 -0.17 -0.03 -0.02 0.01 23 1 0.07 0.14 -0.10 0.02 0.24 -0.17 0.03 -0.02 -0.01 46 47 48 A A A Frequencies -- 1475.1599 1503.9006 1524.8249 Red. masses -- 1.9646 1.0958 1.1682 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4474 1.2702 5.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 3 6 0.02 0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 4 1 0.01 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 0.08 5 1 -0.13 0.05 0.07 -0.01 0.01 0.00 0.05 -0.02 -0.03 6 1 -0.13 -0.05 0.07 0.01 0.01 0.00 0.05 0.02 -0.03 7 1 -0.02 0.00 0.00 0.00 0.03 0.00 -0.08 0.00 0.02 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.02 0.12 -0.03 0.02 -0.01 -0.01 -0.01 0.02 0.01 11 6 0.02 -0.12 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 0.01 12 6 -0.09 0.00 0.11 0.01 0.01 0.00 0.01 0.01 -0.01 13 6 0.01 0.02 -0.01 -0.01 -0.04 0.03 -0.01 -0.04 0.05 14 6 0.01 -0.02 -0.01 0.01 -0.04 -0.03 -0.01 0.04 0.05 15 6 -0.09 0.00 0.11 -0.01 0.01 0.00 0.01 -0.01 -0.01 16 1 0.20 -0.24 -0.18 -0.01 0.06 0.01 0.01 -0.01 -0.01 17 1 0.20 0.24 -0.18 0.01 0.06 -0.01 0.01 0.01 -0.01 18 1 0.31 0.00 -0.40 -0.01 0.01 0.02 -0.01 0.01 0.04 19 1 0.00 -0.07 -0.18 -0.23 0.26 -0.37 -0.23 0.25 -0.36 20 1 0.00 0.07 -0.18 0.23 0.26 0.37 -0.23 -0.25 -0.36 21 1 0.31 0.00 -0.40 0.01 0.01 -0.02 -0.01 -0.01 0.04 22 1 0.07 -0.02 -0.10 0.36 0.25 -0.21 0.36 0.25 -0.20 23 1 0.07 0.02 -0.10 -0.36 0.25 0.21 0.36 -0.25 -0.20 49 50 51 A A A Frequencies -- 1554.5457 1568.2458 1595.2895 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8639 1.5883 5.6411 IR Inten -- 9.2059 6.3373 1.9260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 -0.01 0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 -0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.13 -0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.13 0.07 -0.18 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 -0.01 0.00 0.01 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.09 0.28 0.07 0.00 0.00 0.00 -0.16 0.12 0.16 11 6 -0.09 -0.28 0.07 0.00 0.00 0.00 0.16 0.12 -0.16 12 6 0.07 0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 13 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 14 6 0.00 0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 15 6 0.07 -0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 16 1 0.19 -0.26 -0.12 0.00 -0.01 0.00 0.09 -0.45 -0.04 17 1 0.19 0.26 -0.12 0.00 0.01 0.00 -0.09 -0.45 0.04 18 1 0.07 0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 19 1 0.09 0.00 0.30 -0.03 0.04 -0.03 -0.04 0.01 -0.21 20 1 0.09 0.00 0.30 -0.03 -0.04 -0.03 0.04 0.01 0.21 21 1 0.07 -0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 22 1 -0.20 -0.02 0.18 0.04 0.03 -0.03 0.10 0.06 -0.08 23 1 -0.20 0.02 0.18 0.04 -0.03 -0.03 -0.10 0.06 0.08 52 53 54 A A A Frequencies -- 3005.3358 3017.0557 3035.0058 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7510 5.7988 IR Inten -- 111.5119 20.9258 71.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 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 -0.52 0.00 -0.11 0.00 0.00 0.00 -0.02 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 0.19 0.00 0.82 0.00 0.00 0.00 -0.01 0.00 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.03 0.02 -0.04 0.02 -0.03 0.04 14 6 0.00 0.00 0.00 0.03 0.02 0.04 0.02 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 19 1 0.03 0.01 -0.01 -0.15 -0.05 0.03 0.21 0.08 -0.05 20 1 0.03 -0.01 -0.01 0.15 -0.05 -0.03 0.21 -0.08 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 -0.01 0.46 -0.22 0.47 -0.44 0.21 -0.45 23 1 -0.01 0.00 -0.01 -0.46 -0.22 -0.47 -0.44 -0.21 -0.45 55 56 57 A A A Frequencies -- 3047.3630 3067.1753 3085.0664 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.3376 6.6638 35.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 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 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 19 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 20 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 -0.01 0.01 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 23 1 -0.01 -0.01 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 58 59 60 A A A Frequencies -- 3152.0569 3157.4389 3170.3713 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3689 4.6990 44.0644 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.03 11 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 12 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 13 6 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 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 16 1 0.24 0.24 -0.34 0.15 0.15 -0.21 -0.26 -0.25 0.37 17 1 -0.24 0.24 0.34 0.15 -0.15 -0.21 0.26 -0.25 -0.37 18 1 -0.05 -0.51 -0.05 0.07 0.63 0.06 -0.05 -0.47 -0.04 19 1 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 20 1 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 21 1 0.05 -0.51 0.05 0.07 -0.63 0.06 0.05 -0.47 0.04 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3184.5163 3285.0672 3302.0248 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9290 7.0754 IR Inten -- 28.1425 0.0122 1.4082 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 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.29 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.088771778.558341899.16739 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 -0.00002 Z 0.01615 0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91162 1.01472 0.95028 1 imaginary frequencies ignored. Zero-point vibrational energy 507719.5 (Joules/Mol) 121.34788 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.10 177.15 195.18 251.13 291.80 (Kelvin) 352.63 402.18 533.19 730.96 776.23 853.90 856.28 1018.31 1072.40 1121.24 1168.16 1197.55 1204.59 1225.49 1258.57 1326.37 1361.77 1381.20 1384.00 1446.49 1454.44 1466.90 1506.37 1536.44 1572.08 1593.45 1657.64 1695.66 1696.37 1729.07 1729.38 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.01 2095.83 2122.42 2163.77 2193.88 2236.64 2256.35 2295.26 4324.00 4340.86 4366.69 4384.47 4412.98 4438.72 4535.10 4542.84 4561.45 4581.80 4726.47 4750.87 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.512 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.051 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756939D-73 -73.120939 -168.367184 Total V=0 0.672313D+16 15.827571 36.444330 Vib (Bot) 0.160625D-86 -86.794187 -199.851001 Vib (Bot) 1 0.206366D+01 0.314638 0.724481 Vib (Bot) 2 0.165855D+01 0.219728 0.505943 Vib (Bot) 3 0.150066D+01 0.176282 0.405904 Vib (Bot) 4 0.115284D+01 0.061768 0.142226 Vib (Bot) 5 0.982084D+00 -0.007852 -0.018079 Vib (Bot) 6 0.798163D+00 -0.097909 -0.225443 Vib (Bot) 7 0.687973D+00 -0.162429 -0.374006 Vib (Bot) 8 0.491074D+00 -0.308853 -0.711160 Vib (Bot) 9 0.321187D+00 -0.493242 -1.135731 Vib (Bot) 10 0.293804D+00 -0.531943 -1.224844 Vib (Bot) 11 0.253279D+00 -0.596402 -1.373266 Vib (Bot) 12 0.252148D+00 -0.598345 -1.377741 Vib (V=0) 0.142667D+03 2.154324 4.960513 Vib (V=0) 1 0.262337D+01 0.418859 0.964459 Vib (V=0) 2 0.223228D+01 0.348748 0.803022 Vib (V=0) 3 0.208176D+01 0.318431 0.733215 Vib (V=0) 4 0.175660D+01 0.244672 0.563378 Vib (V=0) 5 0.160204D+01 0.204673 0.471277 Vib (V=0) 6 0.144184D+01 0.158917 0.365921 Vib (V=0) 7 0.135047D+01 0.130486 0.300456 Vib (V=0) 8 0.120082D+01 0.079479 0.183008 Vib (V=0) 9 0.109427D+01 0.039126 0.090091 Vib (V=0) 10 0.107993D+01 0.033396 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639247D+06 5.805669 13.368046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005444 -0.000001792 0.000001579 2 6 0.000005085 0.000000205 -0.000002197 3 6 -0.000001256 0.000001594 -0.000003962 4 1 0.000000409 -0.000000240 -0.000000538 5 1 0.000001362 0.000001407 0.000000749 6 1 0.000001267 0.000000207 0.000001176 7 1 0.000001918 -0.000000440 -0.000000869 8 8 -0.000001306 -0.000006446 0.000002264 9 8 -0.000000875 0.000005082 -0.000002990 10 6 0.000002158 0.000001149 -0.000000635 11 6 -0.000002906 -0.000002533 0.000005314 12 6 0.000004642 0.000002670 -0.000000895 13 6 -0.000000857 0.000000528 -0.000001500 14 6 0.000000020 -0.000000838 0.000001769 15 6 0.000000056 -0.000000780 0.000002440 16 1 -0.000000904 -0.000000246 -0.000000399 17 1 -0.000000829 0.000000066 -0.000000504 18 1 -0.000001444 0.000000347 -0.000001746 19 1 -0.000001493 -0.000001120 0.000001945 20 1 -0.000000373 0.000001396 -0.000000326 21 1 0.000000003 -0.000000031 -0.000002191 22 1 0.000001606 -0.000000554 0.000000132 23 1 -0.000000838 0.000000369 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006446 RMS 0.000002093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005418 RMS 0.000000938 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01855 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04117 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06773 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18670 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30743 0.32053 Eigenvalues --- 0.32434 0.32849 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56522 0.56516 -0.16927 0.16926 0.14473 D35 D15 D19 R5 D55 1 -0.14471 -0.11798 0.11796 -0.11511 -0.11065 Angle between quadratic step and forces= 77.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008277 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.00000 0.00000 -0.00001 -0.00001 2.07524 R2 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R3 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R4 2.69254 0.00001 0.00000 0.00002 0.00002 2.69256 R5 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 R6 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R7 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R8 4.36840 0.00000 0.00000 0.00012 0.00012 4.36852 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.63214 0.00000 0.00000 0.00002 0.00002 2.63216 R11 4.36869 0.00000 0.00000 -0.00016 -0.00016 4.36852 R12 4.43098 0.00000 0.00000 -0.00032 -0.00032 4.43067 R13 4.43123 0.00000 0.00000 -0.00056 -0.00056 4.43067 R14 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R15 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R16 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R17 2.62093 0.00000 0.00000 -0.00001 -0.00001 2.62092 R18 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R19 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R20 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R21 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R22 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R23 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R24 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R25 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R26 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R27 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 A1 1.91964 0.00000 0.00000 0.00002 0.00002 1.91966 A2 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A3 1.91691 0.00000 0.00000 0.00000 0.00000 1.91690 A4 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A5 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A6 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A7 2.21608 0.00000 0.00000 0.00003 0.00003 2.21611 A8 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90214 A9 1.86450 0.00000 0.00000 -0.00002 -0.00002 1.86448 A10 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A11 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A12 1.86385 0.00000 0.00000 0.00007 0.00007 1.86393 A13 2.21612 0.00000 0.00000 -0.00001 -0.00001 2.21611 A14 1.90213 0.00000 0.00000 0.00000 0.00000 1.90214 A15 1.86446 0.00000 0.00000 0.00002 0.00002 1.86447 A16 1.99799 0.00000 0.00000 -0.00002 -0.00002 1.99797 A17 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A18 1.86389 0.00000 0.00000 0.00003 0.00003 1.86393 A19 1.82238 0.00000 0.00000 0.00027 0.00027 1.82265 A20 1.82246 0.00000 0.00000 0.00020 0.00020 1.82265 A21 1.05827 0.00000 0.00000 0.00013 0.00013 1.05840 A22 1.86599 0.00000 0.00000 -0.00002 -0.00002 1.86597 A23 1.86599 0.00000 0.00000 -0.00002 -0.00002 1.86597 A24 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A25 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A26 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A27 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06723 A28 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A29 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A30 1.72883 0.00000 0.00000 0.00000 0.00000 1.72883 A31 1.63565 0.00000 0.00000 0.00010 0.00010 1.63575 A32 1.73985 0.00000 0.00000 -0.00007 -0.00007 1.73977 A33 2.09809 0.00000 0.00000 -0.00003 -0.00003 2.09806 A34 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A35 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A36 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A37 1.91047 0.00000 0.00000 0.00003 0.00003 1.91049 A38 1.87878 0.00000 0.00000 -0.00003 -0.00003 1.87875 A39 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A40 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A41 1.84454 0.00000 0.00000 0.00000 0.00000 1.84455 A42 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96740 A43 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A44 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A45 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A46 1.87872 0.00000 0.00000 0.00002 0.00002 1.87875 A47 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A48 1.72888 0.00000 0.00000 -0.00005 -0.00005 1.72883 A49 1.63577 0.00000 0.00000 -0.00001 -0.00001 1.63575 A50 1.73979 0.00000 0.00000 -0.00001 -0.00001 1.73977 A51 2.09804 0.00000 0.00000 0.00002 0.00002 2.09806 A52 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A53 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A54 2.15510 0.00000 0.00000 -0.00017 -0.00017 2.15493 A55 2.15497 0.00000 0.00000 -0.00004 -0.00004 2.15492 D1 2.59334 0.00000 0.00000 -0.00011 -0.00011 2.59323 D2 -2.59333 0.00000 0.00000 0.00010 0.00010 -2.59323 D3 0.48088 0.00000 0.00000 -0.00012 -0.00012 0.48075 D4 1.57738 0.00000 0.00000 0.00009 0.00009 1.57747 D5 -1.57737 0.00000 0.00000 -0.00011 -0.00011 -1.57747 D6 -0.48086 0.00000 0.00000 0.00011 0.00011 -0.48075 D7 2.24112 0.00000 0.00000 0.00028 0.00028 2.24140 D8 -1.92795 0.00000 0.00000 0.00030 0.00030 -1.92765 D9 0.15766 0.00000 0.00000 0.00029 0.00029 0.15795 D10 -2.24110 0.00000 0.00000 -0.00029 -0.00029 -2.24140 D11 1.92796 0.00000 0.00000 -0.00031 -0.00031 1.92765 D12 -0.15765 0.00000 0.00000 -0.00030 -0.00030 -0.15795 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.51050 0.00000 0.00000 -0.00002 -0.00002 -2.51052 D15 1.76488 0.00000 0.00000 -0.00007 -0.00007 1.76481 D16 2.51059 0.00000 0.00000 -0.00006 -0.00006 2.51052 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.00779 0.00000 0.00000 -0.00006 -0.00006 -2.00786 D19 -1.76481 0.00000 0.00000 0.00001 0.00001 -1.76480 D20 2.00780 0.00000 0.00000 0.00006 0.00006 2.00786 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 0.09850 0.00000 0.00000 0.00019 0.00019 0.09869 D23 2.69567 0.00000 0.00000 0.00022 0.00022 2.69589 D24 -1.90970 0.00000 0.00000 0.00018 0.00018 -1.90952 D25 0.98595 0.00000 0.00000 0.00000 0.00000 0.98594 D26 -1.13282 0.00000 0.00000 -0.00001 -0.00001 -1.13283 D27 3.11312 0.00000 0.00000 -0.00003 -0.00003 3.11309 D28 -1.25423 0.00000 0.00000 -0.00001 -0.00001 -1.25424 D29 2.91019 0.00000 0.00000 -0.00002 -0.00002 2.91017 D30 0.87294 0.00000 0.00000 -0.00003 -0.00003 0.87291 D31 3.01933 0.00000 0.00000 0.00002 0.00002 3.01935 D32 0.90056 0.00000 0.00000 0.00000 0.00000 0.90057 D33 -1.13668 0.00000 0.00000 -0.00001 -0.00001 -1.13669 D34 -0.09852 0.00000 0.00000 -0.00017 -0.00017 -0.09869 D35 -2.69576 0.00000 0.00000 -0.00013 -0.00013 -2.69589 D36 1.90965 0.00000 0.00000 -0.00013 -0.00013 1.90952 D37 -0.98591 0.00000 0.00000 -0.00003 -0.00003 -0.98594 D38 1.13287 0.00000 0.00000 -0.00003 -0.00003 1.13283 D39 -3.11308 0.00000 0.00000 -0.00001 -0.00001 -3.11309 D40 1.25428 0.00000 0.00000 -0.00004 -0.00004 1.25424 D41 -2.91013 0.00000 0.00000 -0.00004 -0.00004 -2.91017 D42 -0.87289 0.00000 0.00000 -0.00002 -0.00002 -0.87291 D43 -3.01929 0.00000 0.00000 -0.00006 -0.00006 -3.01935 D44 -0.90051 0.00000 0.00000 -0.00006 -0.00006 -0.90057 D45 1.13673 0.00000 0.00000 -0.00004 -0.00004 1.13669 D46 1.27109 0.00000 0.00000 -0.00002 -0.00002 1.27107 D47 -0.45066 0.00000 0.00000 -0.00013 -0.00013 -0.45080 D48 -1.27085 0.00000 0.00000 -0.00022 -0.00022 -1.27107 D49 0.45078 0.00000 0.00000 0.00002 0.00002 0.45080 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.90144 0.00000 0.00000 -0.00006 -0.00006 2.90138 D52 -2.90143 0.00000 0.00000 0.00005 0.00005 -2.90138 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.13770 0.00000 0.00000 0.00002 0.00002 -1.13768 D55 0.60280 0.00000 0.00000 -0.00002 -0.00002 0.60278 D56 -2.99658 0.00000 0.00000 0.00007 0.00007 -2.99651 D57 1.76259 0.00000 0.00000 -0.00003 -0.00003 1.76256 D58 -2.78009 0.00000 0.00000 -0.00007 -0.00007 -2.78016 D59 -0.09629 0.00000 0.00000 0.00002 0.00002 -0.09627 D60 1.13763 0.00000 0.00000 0.00005 0.00005 1.13768 D61 -0.60271 0.00000 0.00000 -0.00006 -0.00006 -0.60278 D62 2.99654 0.00000 0.00000 -0.00003 -0.00003 2.99651 D63 -1.76268 0.00000 0.00000 0.00012 0.00012 -1.76256 D64 2.78016 0.00000 0.00000 0.00000 0.00000 2.78016 D65 0.09623 0.00000 0.00000 0.00004 0.00004 0.09626 D66 -1.22211 0.00000 0.00000 0.00008 0.00008 -1.22203 D67 0.95901 0.00000 0.00000 0.00011 0.00011 0.95912 D68 2.95587 0.00000 0.00000 0.00011 0.00011 2.95598 D69 0.57082 0.00000 0.00000 0.00014 0.00014 0.57097 D70 2.75194 0.00000 0.00000 0.00017 0.00017 2.75211 D71 -1.53438 0.00000 0.00000 0.00017 0.00017 -1.53421 D72 -3.01262 0.00000 0.00000 0.00011 0.00011 -3.01251 D73 -0.83151 0.00000 0.00000 0.00014 0.00014 -0.83137 D74 1.16535 0.00000 0.00000 0.00014 0.00014 1.16549 D75 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D76 2.15987 0.00000 0.00000 -0.00017 -0.00017 2.15971 D77 -2.08833 0.00000 0.00000 -0.00017 -0.00017 -2.08850 D78 -2.15951 0.00000 0.00000 -0.00019 -0.00019 -2.15970 D79 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D80 2.03519 0.00000 0.00000 -0.00021 -0.00021 2.03498 D81 2.08870 0.00000 0.00000 -0.00020 -0.00020 2.08851 D82 -2.03477 0.00000 0.00000 -0.00021 -0.00021 -2.03498 D83 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D84 -1.77490 0.00000 0.00000 0.00016 0.00016 -1.77474 D85 0.41654 0.00000 0.00000 0.00019 0.00019 0.41673 D86 2.48948 0.00000 0.00000 0.00018 0.00018 2.48967 D87 1.22198 0.00000 0.00000 0.00005 0.00005 1.22203 D88 -0.57107 0.00000 0.00000 0.00010 0.00010 -0.57097 D89 3.01249 0.00000 0.00000 0.00003 0.00003 3.01251 D90 -0.95916 0.00000 0.00000 0.00004 0.00004 -0.95912 D91 -2.75222 0.00000 0.00000 0.00010 0.00010 -2.75212 D92 0.83134 0.00000 0.00000 0.00002 0.00002 0.83136 D93 -2.95603 0.00000 0.00000 0.00005 0.00005 -2.95598 D94 1.53410 0.00000 0.00000 0.00011 0.00011 1.53421 D95 -1.16553 0.00000 0.00000 0.00003 0.00003 -1.16549 D96 -0.41681 0.00000 0.00000 0.00008 0.00008 -0.41673 D97 1.77467 0.00000 0.00000 0.00007 0.00007 1.77474 D98 -2.48975 0.00000 0.00000 0.00008 0.00008 -2.48967 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.020444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,7) 1.099 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4248 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4248 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3897 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3117 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0768 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3118 -DE/DX = 0.0 ! ! R12 R(7,19) 2.3448 -DE/DX = 0.0 ! ! R13 R(7,20) 2.3449 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4069 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3869 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0875 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3869 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5149 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0948 -DE/DX = 0.0 ! ! R23 R(13,22) 1.098 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5149 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0948 -DE/DX = 0.0 ! ! R26 R(14,23) 1.098 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0884 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.9872 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8301 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8306 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.9007 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.9006 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3518 -DE/DX = 0.0 ! ! A7 A(3,2,5) 126.972 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9846 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8277 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.4758 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4749 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.791 -DE/DX = 0.0 ! ! A13 A(2,3,6) 126.9741 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9842 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8256 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.4762 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.472 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.7931 -DE/DX = 0.0 ! ! A19 A(1,7,19) 104.4148 -DE/DX = 0.0 ! ! A20 A(1,7,20) 104.419 -DE/DX = 0.0 ! ! A21 A(19,7,20) 60.6342 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.9134 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.9131 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4437 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.8175 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.275 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4443 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.8176 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2746 -DE/DX = 0.0 ! ! A30 A(3,12,11) 99.0546 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.716 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6859 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2115 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.1837 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5608 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7238 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.4618 -DE/DX = 0.0 ! ! A38 A(12,13,22) 107.646 -DE/DX = 0.0 ! ! A39 A(14,13,19) 111.6993 -DE/DX = 0.0 ! ! A40 A(14,13,22) 109.305 -DE/DX = 0.0 ! ! A41 A(19,13,22) 105.6846 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7247 -DE/DX = 0.0 ! ! A43 A(13,14,20) 111.6986 -DE/DX = 0.0 ! ! A44 A(13,14,23) 109.3046 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.464 -DE/DX = 0.0 ! ! A46 A(15,14,23) 107.6429 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6855 -DE/DX = 0.0 ! ! A48 A(2,15,10) 99.0575 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7225 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6826 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2087 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.1845 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.56 -DE/DX = 0.0 ! ! A54 A(7,19,13) 123.478 -DE/DX = 0.0 ! ! A55 A(7,20,14) 123.4705 -DE/DX = 0.0 ! ! D1 D(4,1,7,19) 148.5876 -DE/DX = 0.0 ! ! D2 D(4,1,7,20) -148.5871 -DE/DX = 0.0 ! ! D3 D(8,1,7,19) 27.5522 -DE/DX = 0.0 ! ! D4 D(8,1,7,20) 90.3775 -DE/DX = 0.0 ! ! D5 D(9,1,7,19) -90.3765 -DE/DX = 0.0 ! ! D6 D(9,1,7,20) -27.5512 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.4066 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4636 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0334 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.4058 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4642 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0329 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0042 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.841 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1201 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.8459 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.0382 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) -101.1163 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) 115.0384 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0005 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6438 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4506 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) -109.4177 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) 56.4905 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) -64.9057 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) 178.3687 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) -71.8621 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) 166.7416 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) 50.016 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) 172.9948 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) 51.5986 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) -65.127 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.6449 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4554 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.415 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.4887 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) 64.9085 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) -178.3661 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.8647 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) -166.7381 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) -50.0127 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -172.9925 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) -51.5953 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) 65.1301 -DE/DX = 0.0 ! ! D46 D(1,7,19,13) 72.828 -DE/DX = 0.0 ! ! D47 D(20,7,19,13) -25.8212 -DE/DX = 0.0 ! ! D48 D(1,7,20,14) -72.8143 -DE/DX = 0.0 ! ! D49 D(19,7,20,14) 25.8278 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0004 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 166.2403 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -166.2399 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0007 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) -65.1854 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 34.5378 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -171.6914 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) 100.9891 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -159.2877 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -5.5168 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.1815 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -34.533 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 171.6893 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) -100.9943 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 159.2913 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) 5.5135 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) -70.0216 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) 54.9472 -DE/DX = 0.0 ! ! D68 D(3,12,13,22) 169.3588 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 32.7058 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.6746 -DE/DX = 0.0 ! ! D71 D(11,12,13,22) -87.9138 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -172.6106 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -47.6418 -DE/DX = 0.0 ! ! D74 D(18,12,13,22) 66.7698 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0088 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.7515 -DE/DX = 0.0 ! ! D77 D(12,13,14,23) -119.6526 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.7308 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0119 -DE/DX = 0.0 ! ! D80 D(19,13,14,23) 116.6078 -DE/DX = 0.0 ! ! D81 D(22,13,14,15) 119.6737 -DE/DX = 0.0 ! ! D82 D(22,13,14,20) -116.5835 -DE/DX = 0.0 ! ! D83 D(22,13,14,23) 0.0124 -DE/DX = 0.0 ! ! D84 D(12,13,19,7) -101.6945 -DE/DX = 0.0 ! ! D85 D(14,13,19,7) 23.8659 -DE/DX = 0.0 ! ! D86 D(22,13,19,7) 142.6369 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) 70.0143 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -32.72 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 172.6027 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) -54.9561 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.6903 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 47.6324 -DE/DX = 0.0 ! ! D93 D(23,14,15,2) -169.3682 -DE/DX = 0.0 ! ! D94 D(23,14,15,10) 87.8975 -DE/DX = 0.0 ! ! D95 D(23,14,15,21) -66.7798 -DE/DX = 0.0 ! ! D96 D(13,14,20,7) -23.8815 -DE/DX = 0.0 ! ! D97 D(15,14,20,7) 101.6813 -DE/DX = 0.0 ! ! D98 D(23,14,20,7) -142.6522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|C9H12O2|VH14|14- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-2.4288923759,-0.001434905,0. 3379751889|C,-0.7389666064,0.695462272,-0.9974845983|C,-0.7383626035,- 0.6942216351,-0.9988684022|H,-3.5062939975,-0.0016904631,0.1253861969| H,-0.4579949833,1.3440183722,-1.8098679909|H,-0.4567766543,-1.34094548 26,-1.8124987469|H,-2.2602801004,-0.0024483783,1.4239805105|O,-1.82024 75345,-1.1485497599,-0.2484052553|O,-1.8212380506,1.1473668035,-0.2461 037326|C,2.1176305439,0.7050206236,-0.6560841263|C,2.1183180809,-0.701 8600509,-0.657450426|C,1.1743886983,-1.3636732958,0.1136435698|C,0.727 0303297,-0.7799966607,1.4380371364|C,0.7263808759,0.7776955573,1.43958 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moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 17 minutes 19.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:21:06 2017.