Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8052. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUC T\TS with Jmol\Exercise 2 EXO product TS_rt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 -1.81818 0.45455 0. C -0.08513 1.15627 -1.35484 C -0.08505 -0.24449 -1.35596 H -2.86001 0.45458 -0.34733 H 0.17431 1.87312 -2.11053 H 0.17552 -0.96026 -2.1122 H -1.67565 0.45371 1.08827 O -1.15374 -0.70994 -0.55849 O -1.15423 1.6201 -0.5567 C 2.56607 1.15907 -1.06127 C 2.56672 -0.2473 -1.06157 C 1.63766 -0.89945 -0.25835 C 1.63607 1.80996 -0.25792 H 3.16042 1.70458 -1.78729 H 3.16151 -0.7919 -1.78795 H 1.47816 -1.97323 -0.35179 H 1.47604 2.88377 -0.35068 C 1.24593 1.2253 1.07568 H 1.96513 1.59699 1.83529 H 0.25471 1.61491 1.38325 C 1.24636 -0.31568 1.07524 H 0.25514 -0.70602 1.38194 H 1.96523 -0.68736 1.83516 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H22 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) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4125 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.1431 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4123 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1451 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.2719 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.2714 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4064 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(12,21) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.5075 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8989 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2044 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2066 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7389 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7426 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.673 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8543 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.1998 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.7806 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.1888 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 87.8528 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 102.6209 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.868 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2123 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.7563 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2072 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8191 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 103.8087 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 103.8259 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 61.4402 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4013 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4028 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9354 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 120.1474 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 121.1583 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.941 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 120.1438 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 121.1575 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 95.6128 calculate D2E/DX2 analytically ! ! A31 A(3,12,16) 98.0167 calculate D2E/DX2 analytically ! ! A32 A(3,12,21) 97.2363 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6945 calculate D2E/DX2 analytically ! ! A34 A(11,12,21) 120.1867 calculate D2E/DX2 analytically ! ! A35 A(16,12,21) 114.8044 calculate D2E/DX2 analytically ! ! A36 A(2,13,10) 95.6615 calculate D2E/DX2 analytically ! ! A37 A(2,13,17) 97.9933 calculate D2E/DX2 analytically ! ! A38 A(2,13,18) 97.2761 calculate D2E/DX2 analytically ! ! A39 A(10,13,17) 120.6835 calculate D2E/DX2 analytically ! ! A40 A(10,13,18) 120.1716 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 114.8032 calculate D2E/DX2 analytically ! ! A42 A(13,18,19) 107.9273 calculate D2E/DX2 analytically ! ! A43 A(13,18,20) 109.91 calculate D2E/DX2 analytically ! ! A44 A(13,18,21) 112.7996 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7687 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5621 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5963 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 122.9606 calculate D2E/DX2 analytically ! ! A49 A(12,21,18) 112.8045 calculate D2E/DX2 analytically ! ! A50 A(12,21,22) 109.9069 calculate D2E/DX2 analytically ! ! A51 A(12,21,23) 107.9287 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5965 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5599 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.767 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 122.9914 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.2497 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.27 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 89.6472 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 26.1669 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -26.1408 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -89.6211 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.4604 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.877 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2391 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.4657 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.8679 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.2459 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0847 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.68 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 103.5784 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.7533 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0113 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -110.7529 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,6) -103.4747 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,8) 110.7607 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,12) 0.0191 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.0586 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.2807 calculate D2E/DX2 analytically ! ! D24 D(13,2,9,1) -112.1046 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,10) 58.2477 calculate D2E/DX2 analytically ! ! D26 D(3,2,13,17) -179.6286 calculate D2E/DX2 analytically ! ! D27 D(3,2,13,18) -63.2062 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,10) -75.3173 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,17) 46.8063 calculate D2E/DX2 analytically ! ! D30 D(5,2,13,18) 163.2287 calculate D2E/DX2 analytically ! ! D31 D(9,2,13,10) 173.4438 calculate D2E/DX2 analytically ! ! D32 D(9,2,13,17) -64.4325 calculate D2E/DX2 analytically ! ! D33 D(9,2,13,18) 51.9899 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0406 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3361 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 112.0901 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -58.2798 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,16) 179.5915 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,21) 63.1717 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 75.2802 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,16) -46.8485 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,21) -163.2683 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -173.4706 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,16) 64.4007 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,21) -52.0191 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -69.2575 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 29.1605 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 69.2465 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -29.1429 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,12) -0.0153 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,15) 170.13 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) -170.1534 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) -0.0082 calculate D2E/DX2 analytically ! ! D54 D(11,10,13,2) -66.4718 calculate D2E/DX2 analytically ! ! D55 D(11,10,13,17) -169.2578 calculate D2E/DX2 analytically ! ! D56 D(11,10,13,18) 35.3488 calculate D2E/DX2 analytically ! ! D57 D(14,10,13,2) 103.5616 calculate D2E/DX2 analytically ! ! D58 D(14,10,13,17) 0.7756 calculate D2E/DX2 analytically ! ! D59 D(14,10,13,18) -154.6178 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 66.4401 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,16) 169.2257 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,21) -35.307 calculate D2E/DX2 analytically ! ! D63 D(15,11,12,3) -103.6002 calculate D2E/DX2 analytically ! ! D64 D(15,11,12,16) -0.8146 calculate D2E/DX2 analytically ! ! D65 D(15,11,12,21) 154.6526 calculate D2E/DX2 analytically ! ! D66 D(3,12,21,18) -67.2104 calculate D2E/DX2 analytically ! ! D67 D(3,12,21,22) 56.7159 calculate D2E/DX2 analytically ! ! D68 D(3,12,21,23) 171.6079 calculate D2E/DX2 analytically ! ! D69 D(11,12,21,18) 33.6209 calculate D2E/DX2 analytically ! ! D70 D(11,12,21,22) 157.5472 calculate D2E/DX2 analytically ! ! D71 D(11,12,21,23) -87.5607 calculate D2E/DX2 analytically ! ! D72 D(16,12,21,18) -169.5409 calculate D2E/DX2 analytically ! ! D73 D(16,12,21,22) -45.6146 calculate D2E/DX2 analytically ! ! D74 D(16,12,21,23) 69.2775 calculate D2E/DX2 analytically ! ! D75 D(2,13,18,19) -171.5961 calculate D2E/DX2 analytically ! ! D76 D(2,13,18,20) -56.7012 calculate D2E/DX2 analytically ! ! D77 D(2,13,18,21) 67.2235 calculate D2E/DX2 analytically ! ! D78 D(10,13,18,19) 87.4941 calculate D2E/DX2 analytically ! ! D79 D(10,13,18,20) -157.611 calculate D2E/DX2 analytically ! ! D80 D(10,13,18,21) -33.6863 calculate D2E/DX2 analytically ! ! D81 D(17,13,18,19) -69.2723 calculate D2E/DX2 analytically ! ! D82 D(17,13,18,20) 45.6226 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,21) 169.5473 calculate D2E/DX2 analytically ! ! D84 D(13,18,20,7) 98.6007 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -145.1385 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -26.5968 calculate D2E/DX2 analytically ! ! D87 D(13,18,21,12) 0.0373 calculate D2E/DX2 analytically ! ! D88 D(13,18,21,22) -123.508 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,23) 120.2872 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,12) -120.2091 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.2455 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0407 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,12) 123.5829 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0375 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.1673 calculate D2E/DX2 analytically ! ! D96 D(12,21,22,7) -98.6496 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 26.5523 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 145.0905 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 -1.818182 0.454545 0.000000 2 6 0 -0.085126 1.156272 -1.354843 3 6 0 -0.085047 -0.244491 -1.355955 4 1 0 -2.860007 0.454576 -0.347327 5 1 0 0.174310 1.873118 -2.110534 6 1 0 0.175518 -0.960262 -2.112199 7 1 0 -1.675654 0.453707 1.088271 8 8 0 -1.153736 -0.709940 -0.558491 9 8 0 -1.154226 1.620096 -0.556702 10 6 0 2.566069 1.159065 -1.061269 11 6 0 2.566719 -0.247296 -1.061566 12 6 0 1.637659 -0.899453 -0.258347 13 6 0 1.636071 1.809955 -0.257917 14 1 0 3.160424 1.704578 -1.787294 15 1 0 3.161508 -0.791903 -1.787947 16 1 0 1.478162 -1.973228 -0.351789 17 1 0 1.476035 2.883766 -0.350675 18 6 0 1.245934 1.225302 1.075683 19 1 0 1.965125 1.596986 1.835290 20 1 0 0.254709 1.614914 1.383252 21 6 0 1.246358 -0.315676 1.075242 22 1 0 0.255141 -0.706016 1.381940 23 1 0 1.965227 -0.687361 1.835162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309005 0.000000 3 C 2.308901 1.400763 0.000000 4 H 1.098196 3.034375 3.034210 0.000000 5 H 3.230592 1.073426 2.262946 3.785266 0.000000 6 H 3.230774 2.263016 1.073372 3.785624 2.833381 7 H 1.097565 2.998697 2.998625 1.861084 3.958465 8 O 1.452386 2.293218 1.412334 2.076547 3.293134 9 O 1.452330 1.412493 2.293171 2.076527 2.059957 10 C 4.565556 2.667401 3.014171 5.518000 2.707645 11 C 4.565836 3.014680 2.668058 5.518344 3.364537 12 C 3.720604 2.897636 2.145095 4.697905 3.641310 13 C 3.719613 2.143144 2.896322 4.696782 2.360704 14 H 5.435395 3.319827 3.810250 6.315188 3.008283 15 H 5.435780 3.810984 3.320602 6.315674 4.016186 16 H 4.108981 3.639197 2.537815 4.971314 4.425787 17 H 4.108035 2.535708 3.637796 4.970134 2.411017 18 C 3.337659 2.771993 3.137621 4.413358 3.423452 19 H 4.357393 3.817683 4.216431 5.417639 4.341980 20 H 2.748949 2.796963 3.328074 3.747365 3.504237 21 C 3.337782 3.137641 2.772801 4.413527 4.011144 22 H 2.748696 3.327744 2.797285 3.747197 4.342331 23 H 4.357287 4.216522 3.818767 5.417579 5.033086 6 7 8 9 10 6 H 0.000000 7 H 3.958428 0.000000 8 O 2.059997 2.082858 0.000000 9 O 3.293332 2.082855 2.330037 0.000000 10 C 3.363144 4.807314 4.193199 3.782556 0.000000 11 C 2.707396 4.807383 3.782712 4.193742 1.406361 12 C 2.361847 3.823933 2.813874 3.772501 2.396690 13 C 3.639461 3.823500 3.771371 2.812664 1.390658 14 H 4.014548 5.763784 5.094294 4.487505 1.085336 15 H 3.008259 5.763880 4.487718 5.095023 2.165383 16 H 2.412887 4.232061 2.926689 4.459084 3.390894 17 H 4.423897 4.231890 4.457982 2.925334 2.160489 18 C 4.010620 3.021787 3.489141 2.929387 2.512709 19 H 5.032383 3.888495 4.558442 3.930968 2.990479 20 H 4.342347 2.271941 3.340513 2.397613 3.394977 21 C 3.423736 3.021634 2.930013 3.489020 2.912246 22 H 3.504281 2.271380 2.397962 3.339977 3.845541 23 H 4.342717 3.887917 3.931668 4.558109 3.487064 11 12 13 14 15 11 C 0.000000 12 C 1.390547 0.000000 13 C 2.396714 2.709408 0.000000 14 H 2.165405 3.381933 2.161886 0.000000 15 H 1.085357 2.161795 3.381954 2.496481 0.000000 16 H 2.160459 1.089570 3.787641 4.291496 2.508333 17 H 3.390945 3.787795 1.089626 2.508291 4.291516 18 C 2.912190 2.539226 1.507486 3.477300 3.992357 19 H 3.486412 3.274562 2.129589 3.816206 4.501774 20 H 3.845823 3.305970 2.153982 4.301579 4.929376 21 C 2.512763 1.507439 2.539192 3.992391 3.477419 22 H 3.394781 2.153907 3.305482 4.929065 4.301457 23 H 2.991067 2.129569 3.275044 4.502450 3.816928 16 17 18 19 20 16 H 0.000000 17 H 4.856995 0.000000 18 C 3.510299 2.199533 0.000000 19 H 4.215077 2.583303 1.110129 0.000000 20 H 4.169169 2.471462 1.108568 1.769232 0.000000 21 C 2.199461 3.510330 1.540978 2.180040 2.192126 22 H 2.471320 4.168821 2.192134 2.904030 2.320930 23 H 2.583300 4.215464 2.180016 2.284347 2.903543 21 22 23 21 C 0.000000 22 H 1.108576 0.000000 23 H 1.110135 1.769224 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 -2.361225 -0.000741 0.359015 2 6 0 -0.628169 0.700986 -0.995828 3 6 0 -0.628090 -0.699777 -0.996940 4 1 0 -3.403050 -0.000710 0.011688 5 1 0 -0.368733 1.417832 -1.751519 6 1 0 -0.367525 -1.415548 -1.753184 7 1 0 -2.218697 -0.001579 1.447286 8 8 0 -1.696779 -1.165226 -0.199476 9 8 0 -1.697269 1.164810 -0.197687 10 6 0 2.023026 0.703779 -0.702254 11 6 0 2.023676 -0.702582 -0.702551 12 6 0 1.094616 -1.354739 0.100668 13 6 0 1.093028 1.354669 0.101098 14 1 0 2.617381 1.249292 -1.428279 15 1 0 2.618465 -1.247189 -1.428932 16 1 0 0.935119 -2.428514 0.007226 17 1 0 0.932992 2.428480 0.008340 18 6 0 0.702891 0.770016 1.434698 19 1 0 1.422082 1.141700 2.194305 20 1 0 -0.288334 1.159628 1.742267 21 6 0 0.703315 -0.770962 1.434257 22 1 0 -0.287902 -1.161302 1.740955 23 1 0 1.422184 -1.142647 2.194177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000869 1.0979807 1.0233616 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.462068726423 -0.001400407313 0.678439935416 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 -4.462068726423 -0.001400407313 0.678439935416 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 -4.462068726423 -0.001400407313 0.678439935416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.462068726423 -0.001400407313 0.678439935416 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187067487566 1.324671378766 -1.881842287641 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 -1.187067487566 1.324671378766 -1.881842287641 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 -1.187067487566 1.324671378766 -1.881842287641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187067487566 1.324671378766 -1.881842287641 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.186918250908 -1.322387068316 -1.883943663101 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 -1.186918250908 -1.322387068316 -1.883943663101 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 -1.186918250908 -1.322387068316 -1.883943663101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.186918250908 -1.322387068316 -1.883943663101 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.430832654815 -0.001341787346 0.022087026859 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 -6.430832654815 -0.001341787346 0.022087026859 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.696804472093 2.679313988644 -3.309891318727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.696804472093 2.679313988644 -3.309891318727 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.694521787514 -2.674998241796 -3.313037712739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.694521787514 -2.674998241796 -3.313037712739 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.192729840186 -0.002984003073 2.734974083778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.192729840186 -0.002984003073 2.734974083778 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.206447799316 -2.201958167693 -0.376955102265 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.206447799316 -2.201958167693 -0.376955102265 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.206447799316 -2.201958167693 -0.376955102265 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.206447799316 -2.201958167693 -0.376955102265 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207373679112 2.201171752089 -0.373574382214 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.207373679112 2.201171752089 -0.373574382214 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.207373679112 2.201171752089 -0.373574382214 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207373679112 2.201171752089 -0.373574382214 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.822964987413 1.329949285991 -1.327067827905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.822964987413 1.329949285991 -1.327067827905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.822964987413 1.329949285991 -1.327067827905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.822964987413 1.329949285991 -1.327067827905 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.824193257486 -1.327687848004 -1.327629076567 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 34 SP 3 bf 100 - 103 3.824193257486 -1.327687848004 -1.327629076567 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 35 SP 1 bf 104 - 107 3.824193257486 -1.327687848004 -1.327629076567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.824193257486 -1.327687848004 -1.327629076567 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.068524272394 -2.560085939354 0.190234858164 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 38 SP 3 bf 115 - 118 2.068524272394 -2.560085939354 0.190234858164 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 39 SP 1 bf 119 - 122 2.068524272394 -2.560085939354 0.190234858164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.068524272394 -2.560085939354 0.190234858164 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.065523487308 2.559953162954 0.191047440401 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 42 SP 3 bf 130 - 133 2.065523487308 2.559953162954 0.191047440401 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 43 SP 1 bf 134 - 137 2.065523487308 2.559953162954 0.191047440401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.065523487308 2.559953162954 0.191047440401 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 4.946133183261 2.360819435980 -2.699056243534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 4.946133183261 2.360819435980 -2.699056243534 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 4.948181554236 -2.356845950013 -2.700290234698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 4.948181554236 -2.356845950013 -2.700290234698 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 1.767118583741 -4.589226611806 0.013655068854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 1.767118583741 -4.589226611806 0.013655068854 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.763099315544 4.589161877341 0.015760223767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.763099315544 4.589161877341 0.015760223767 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.328271381421 1.455119124585 2.711186211217 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.328271381421 1.455119124585 2.711186211217 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.328271381421 1.455119124585 2.711186211217 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.328271381421 1.455119124585 2.711186211217 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.687345422377 2.157500066013 4.146635409840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.687345422377 2.157500066013 4.146635409840 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.544872390266 2.191379139260 3.292407388183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.544872390266 2.191379139260 3.292407388183 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.329072568419 -1.456907272232 2.710352841992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.329072568419 -1.456907272232 2.710352841992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.329072568419 -1.456907272232 2.710352841992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.329072568419 -1.456907272232 2.710352841992 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544056114250 -2.194542934354 3.289928067496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.544056114250 -2.194542934354 3.289928067496 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.687538090120 -2.159290156470 4.146393524895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.687538090120 -2.159290156470 4.146393524895 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5185626156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481848293 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.93D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17039 -10.29324 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18816 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99936 -0.83510 -0.76057 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52756 -0.51144 -0.49355 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43498 -0.40646 -0.39958 Alpha occ. eigenvalues -- -0.38841 -0.38587 -0.37215 -0.35582 -0.34714 Alpha occ. eigenvalues -- -0.32445 -0.31751 -0.31365 -0.27942 -0.20261 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00076 0.01776 0.08053 0.10703 0.11394 Alpha virt. eigenvalues -- 0.12097 0.12597 0.13278 0.14452 0.14640 Alpha virt. eigenvalues -- 0.16449 0.16839 0.17585 0.19159 0.19231 Alpha virt. eigenvalues -- 0.20308 0.22875 0.23537 0.24291 0.25299 Alpha virt. eigenvalues -- 0.30960 0.31386 0.32791 0.35850 0.43744 Alpha virt. eigenvalues -- 0.47153 0.47586 0.49325 0.51329 0.52267 Alpha virt. eigenvalues -- 0.54237 0.54445 0.55283 0.56182 0.57466 Alpha virt. eigenvalues -- 0.60552 0.61899 0.63679 0.64623 0.67783 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72266 0.74509 0.77143 Alpha virt. eigenvalues -- 0.77860 0.80108 0.80768 0.81614 0.83404 Alpha virt. eigenvalues -- 0.85084 0.85163 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89604 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94190 0.95262 1.00789 1.01478 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09771 1.09867 1.12963 1.18741 Alpha virt. eigenvalues -- 1.18878 1.22340 1.23682 1.28182 1.29253 Alpha virt. eigenvalues -- 1.37844 1.37965 1.42820 1.44462 1.45117 Alpha virt. eigenvalues -- 1.48253 1.50281 1.51891 1.53109 1.62199 Alpha virt. eigenvalues -- 1.64733 1.66551 1.71386 1.73672 1.77199 Alpha virt. eigenvalues -- 1.77561 1.79565 1.85588 1.86267 1.89948 Alpha virt. eigenvalues -- 1.91568 1.93146 1.96926 1.98793 1.99401 Alpha virt. eigenvalues -- 2.00534 2.02763 2.03247 2.05749 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15886 2.16391 2.21808 2.24004 Alpha virt. eigenvalues -- 2.25826 2.27023 2.30440 2.31433 2.32081 Alpha virt. eigenvalues -- 2.38540 2.40975 2.41152 2.44505 2.45773 Alpha virt. eigenvalues -- 2.48430 2.52552 2.54777 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67328 2.69136 2.69861 2.70424 2.73705 Alpha virt. eigenvalues -- 2.75657 2.83402 2.84936 2.85994 2.94538 Alpha virt. eigenvalues -- 3.11859 3.14229 4.01463 4.14540 4.14964 Alpha virt. eigenvalues -- 4.25168 4.27635 4.37388 4.41246 4.46806 Alpha virt. eigenvalues -- 4.51215 4.67788 4.94124 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17039 -10.29324 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 3 2PX 0.00012 0.00012 0.00077 0.00005 0.00000 4 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00189 -0.00204 -0.01409 0.00255 0.00002 7 3PX -0.00034 -0.00037 -0.00090 0.00117 0.00001 8 3PY 0.00077 -0.00071 0.00000 0.00000 0.00010 9 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00001 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.70887 -0.69561 17 2S 0.00007 0.00026 -0.00042 0.03505 -0.03559 18 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00027 19 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 20 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 21 3S 0.00024 -0.00215 0.00097 -0.00818 0.02195 22 3PX -0.00041 0.00097 -0.00065 -0.00011 -0.00052 23 3PY 0.00002 -0.00071 -0.00051 -0.00060 -0.00573 24 3PZ 0.00039 -0.00082 0.00075 -0.00117 0.00433 25 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 26 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 27 4ZZ -0.00003 0.00007 -0.00005 -0.00637 0.00590 28 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 29 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 30 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.69522 0.70925 32 2S 0.00025 0.00009 -0.00042 0.03435 0.03626 33 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 34 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 35 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 36 3S -0.00216 0.00007 0.00098 -0.00773 -0.02210 37 3PX 0.00099 -0.00034 -0.00065 -0.00012 0.00052 38 3PY 0.00071 0.00004 0.00051 0.00072 -0.00572 39 3PZ -0.00084 0.00033 0.00076 -0.00108 -0.00436 40 4XX 0.00014 -0.00002 0.00006 -0.00630 -0.00613 41 4YY 0.00010 -0.00009 -0.00004 -0.00633 -0.00578 42 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 43 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 44 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 45 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 46 4 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 47 2S 0.00008 0.00008 0.00246 0.00002 0.00000 48 5 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 49 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 50 6 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 51 2S 0.00007 0.00009 0.00033 0.00145 0.00019 52 7 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 53 2S 0.00015 0.00016 0.00274 0.00000 0.00000 54 8 O 1S 0.99197 0.03833 -0.00008 -0.00005 -0.00016 55 2S 0.02569 0.00106 -0.00007 -0.00002 -0.00050 56 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 57 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01306 0.00033 0.00166 0.00065 0.00467 60 3PX 0.00040 -0.00008 -0.00058 0.00049 0.00093 61 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00056 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 63 4XX -0.00821 -0.00029 -0.00017 -0.00019 -0.00038 64 4YY -0.00829 -0.00035 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00821 -0.00028 -0.00007 -0.00015 -0.00042 66 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 67 4XZ 0.00004 0.00002 0.00018 0.00028 0.00034 68 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 69 9 O 1S -0.03832 0.99197 -0.00008 -0.00005 0.00016 70 2S -0.00092 0.02570 -0.00007 -0.00003 0.00050 71 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 72 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00068 0.01304 0.00167 0.00075 -0.00466 75 3PX -0.00012 0.00039 -0.00058 0.00051 -0.00092 76 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 77 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 78 4XX 0.00034 -0.00820 -0.00017 -0.00020 0.00037 79 4YY 0.00029 -0.00829 -0.00050 -0.00007 0.00044 80 4ZZ 0.00035 -0.00820 -0.00007 -0.00015 0.00042 81 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 82 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 85 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 86 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 87 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 88 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 89 3S 0.00050 -0.00134 0.00029 0.00045 0.00134 90 3PX -0.00026 0.00054 -0.00030 -0.00003 -0.00070 91 3PY -0.00024 0.00004 -0.00026 0.00012 -0.00045 92 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 94 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 95 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 96 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 98 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 100 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 101 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 102 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 103 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 104 3S -0.00137 0.00040 0.00029 0.00048 -0.00133 105 3PX 0.00056 -0.00021 -0.00030 -0.00005 0.00070 106 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 107 3PZ -0.00033 0.00017 0.00022 -0.00007 -0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 109 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 110 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 111 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 112 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 114 12 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 115 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 116 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 117 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 118 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 119 3S 0.00133 -0.00045 -0.00117 0.00182 0.00517 120 3PX 0.00024 0.00010 0.00025 -0.00101 -0.00111 121 3PY 0.00061 -0.00022 -0.00082 0.00043 0.00184 122 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 123 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 126 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 127 4XZ 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147 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 148 16 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 149 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 150 17 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 151 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 152 18 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 153 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 154 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 155 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 156 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 157 3S 0.00073 -0.00019 0.00078 -0.00016 -0.00023 158 3PX -0.00012 -0.00004 -0.00010 -0.00063 0.00158 159 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 160 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 161 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 162 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 163 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 164 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 165 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 166 4YZ 0.00001 -0.00001 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0.00486 162 4YY -0.00227 163 4ZZ -0.00064 164 4XY 0.00702 165 4XZ 0.00958 166 4YZ 0.00772 167 19 H 1S 0.52593 168 2S 0.33047 169 20 H 1S 0.52755 170 2S 0.32788 171 21 C 1S 1.99221 172 2S 0.68102 173 2PX 0.71910 174 2PY 0.68985 175 2PZ 0.69611 176 3S 0.58733 177 3PX 0.33865 178 3PY 0.26392 179 3PZ 0.28329 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00064 183 4XY 0.00703 184 4XZ 0.00957 185 4YZ 0.00771 186 22 H 1S 0.52756 187 2S 0.32789 188 23 H 1S 0.52593 189 2S 0.33047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680492 -0.052128 -0.052118 0.364818 0.005571 0.005573 2 C -0.052128 4.956594 0.452931 0.003052 0.382463 -0.039922 3 C -0.052118 0.452931 4.956412 0.003052 -0.039903 0.382433 4 H 0.364818 0.003052 0.003052 0.610451 0.000112 0.000111 5 H 0.005571 0.382463 -0.039903 0.000112 0.551371 -0.001045 6 H 0.005573 -0.039922 0.382433 0.000111 -0.001045 0.551229 7 H 0.357236 0.005197 0.005199 -0.062050 -0.000368 -0.000368 8 O 0.246425 -0.032244 0.209182 -0.037537 0.002414 -0.037954 9 O 0.246467 0.209092 -0.032229 -0.037541 -0.037972 0.002416 10 C -0.000148 -0.034586 -0.033078 0.000013 -0.006352 0.002528 11 C -0.000147 -0.032977 -0.034364 0.000013 0.002514 -0.006338 12 C 0.000317 -0.011945 0.159122 -0.000132 0.001798 -0.031287 13 C 0.000315 0.159357 -0.011976 -0.000133 -0.031416 0.001797 14 H 0.000000 0.001185 -0.000003 0.000000 0.000554 0.000003 15 H 0.000000 -0.000001 0.001185 0.000000 0.000003 0.000552 16 H -0.000094 0.001866 -0.014277 0.000001 -0.000048 -0.001365 17 H -0.000094 -0.014347 0.001879 0.000001 -0.001383 -0.000049 18 C -0.000413 -0.009707 -0.018670 0.000098 0.001376 0.000293 19 H -0.000022 0.002677 0.000377 -0.000002 -0.000098 0.000006 20 H -0.000780 -0.012427 0.001403 0.000315 0.000687 -0.000069 21 C -0.000420 -0.018617 -0.009605 0.000098 0.000291 0.001365 22 H -0.000780 0.001402 -0.012448 0.000316 -0.000069 0.000685 23 H -0.000022 0.000377 0.002670 -0.000002 0.000006 -0.000098 7 8 9 10 11 12 1 C 0.357236 0.246425 0.246467 -0.000148 -0.000147 0.000317 2 C 0.005197 -0.032244 0.209092 -0.034586 -0.032977 -0.011945 3 C 0.005199 0.209182 -0.032229 -0.033078 -0.034364 0.159122 4 H -0.062050 -0.037537 -0.037541 0.000013 0.000013 -0.000132 5 H -0.000368 0.002414 -0.037972 -0.006352 0.002514 0.001798 6 H -0.000368 -0.037954 0.002416 0.002528 -0.006338 -0.031287 7 H 0.641451 -0.047714 -0.047720 -0.000070 -0.000069 0.000906 8 O -0.047714 8.238479 -0.040239 0.000996 0.001068 -0.021098 9 O -0.047720 -0.040239 8.238671 0.001079 0.000992 -0.000631 10 C -0.000070 0.000996 0.001079 4.927157 0.551187 -0.044558 11 C -0.000069 0.001068 0.000992 0.551187 4.926465 0.511471 12 C 0.000906 -0.021098 -0.000631 -0.044558 0.511471 5.029603 13 C 0.000909 -0.000632 -0.021125 0.511172 -0.044490 -0.023846 14 H 0.000000 0.000002 -0.000032 0.368716 -0.050660 0.006254 15 H 0.000000 -0.000032 0.000002 -0.050685 0.368702 -0.053713 16 H 0.000011 0.001404 -0.000023 0.007155 -0.041437 0.363143 17 H 0.000011 -0.000023 0.001407 -0.041427 0.007155 0.000208 18 C 0.000552 0.001094 -0.007175 -0.021541 -0.030718 -0.035388 19 H 0.000046 -0.000035 0.000098 -0.006124 0.002117 0.002043 20 H -0.001624 -0.000049 0.016347 0.003922 0.000941 0.001756 21 C 0.000556 -0.007168 0.001088 -0.030727 -0.021574 0.375334 22 H -0.001629 0.016352 -0.000048 0.000944 0.003917 -0.033991 23 H 0.000046 0.000097 -0.000035 0.002113 -0.006117 -0.038349 13 14 15 16 17 18 1 C 0.000315 0.000000 0.000000 -0.000094 -0.000094 -0.000413 2 C 0.159357 0.001185 -0.000001 0.001866 -0.014347 -0.009707 3 C -0.011976 -0.000003 0.001185 -0.014277 0.001879 -0.018670 4 H -0.000133 0.000000 0.000000 0.000001 0.000001 0.000098 5 H -0.031416 0.000554 0.000003 -0.000048 -0.001383 0.001376 6 H 0.001797 0.000003 0.000552 -0.001365 -0.000049 0.000293 7 H 0.000909 0.000000 0.000000 0.000011 0.000011 0.000552 8 O -0.000632 0.000002 -0.000032 0.001404 -0.000023 0.001094 9 O -0.021125 -0.000032 0.000002 -0.000023 0.001407 -0.007175 10 C 0.511172 0.368716 -0.050685 0.007155 -0.041427 -0.021541 11 C -0.044490 -0.050660 0.368702 -0.041437 0.007155 -0.030718 12 C -0.023846 0.006254 -0.053713 0.363143 0.000208 -0.035388 13 C 5.029926 -0.053713 0.006255 0.000206 0.363125 0.375265 14 H -0.053713 0.622225 -0.007452 -0.000137 -0.007467 0.005455 15 H 0.006255 -0.007452 0.622249 -0.007466 -0.000136 -0.000188 16 H 0.000206 -0.000137 -0.007466 0.610284 -0.000004 0.005446 17 H 0.363125 -0.007467 -0.000136 -0.000004 0.610319 -0.049982 18 C 0.375265 0.005455 -0.000188 0.005446 -0.049982 5.061560 19 H -0.038333 -0.000043 0.000006 -0.000125 -0.000810 0.372526 20 H -0.033991 -0.000192 0.000016 -0.000175 -0.000702 0.352030 21 C -0.035375 -0.000187 0.005456 -0.050001 0.005445 0.339144 22 H 0.001748 0.000016 -0.000192 -0.000705 -0.000175 -0.030466 23 H 0.002052 0.000006 -0.000043 -0.000806 -0.000125 -0.032935 19 20 21 22 23 1 C -0.000022 -0.000780 -0.000420 -0.000780 -0.000022 2 C 0.002677 -0.012427 -0.018617 0.001402 0.000377 3 C 0.000377 0.001403 -0.009605 -0.012448 0.002670 4 H -0.000002 0.000315 0.000098 0.000316 -0.000002 5 H -0.000098 0.000687 0.000291 -0.000069 0.000006 6 H 0.000006 -0.000069 0.001365 0.000685 -0.000098 7 H 0.000046 -0.001624 0.000556 -0.001629 0.000046 8 O -0.000035 -0.000049 -0.007168 0.016352 0.000097 9 O 0.000098 0.016347 0.001088 -0.000048 -0.000035 10 C -0.006124 0.003922 -0.030727 0.000944 0.002113 11 C 0.002117 0.000941 -0.021574 0.003917 -0.006117 12 C 0.002043 0.001756 0.375334 -0.033991 -0.038349 13 C -0.038333 -0.033991 -0.035375 0.001748 0.002052 14 H -0.000043 -0.000192 -0.000187 0.000016 0.000006 15 H 0.000006 0.000016 0.005456 -0.000192 -0.000043 16 H -0.000125 -0.000175 -0.050001 -0.000705 -0.000806 17 H -0.000810 -0.000702 0.005445 -0.000175 -0.000125 18 C 0.372526 0.352030 0.339144 -0.030466 -0.032935 19 H 0.604288 -0.040755 -0.032917 0.004663 -0.013184 20 H -0.040755 0.608601 -0.030469 -0.014014 0.004661 21 C -0.032917 -0.030469 5.061482 0.352007 0.372544 22 H 0.004663 -0.014014 0.352007 0.608687 -0.040775 23 H -0.013184 0.004661 0.372544 -0.040775 0.604317 Mulliken charges: 1 1 C 0.199952 2 C 0.082710 3 C 0.082825 4 H 0.154950 5 H 0.169495 6 H 0.169503 7 H 0.149493 8 O -0.492791 9 O -0.492888 10 C -0.107684 11 C -0.107651 12 C -0.157014 13 C -0.157097 14 H 0.115468 15 H 0.115483 16 H 0.127147 17 H 0.127175 18 C -0.277654 19 H 0.143601 20 H 0.144569 21 C -0.277747 22 H 0.144554 23 H 0.143602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504394 2 C 0.252205 3 C 0.252328 8 O -0.492791 9 O -0.492888 10 C 0.007784 11 C 0.007831 12 C -0.029867 13 C -0.029922 18 C 0.010516 21 C 0.010409 APT charges: 1 1 C -0.539873 2 C -0.365124 3 C -0.365101 4 H 0.630434 5 H 0.518031 6 H 0.517953 7 H 0.320066 8 O -0.345458 9 O -0.345653 10 C -0.484446 11 C -0.484097 12 C -0.592821 13 C -0.592905 14 H 0.584496 15 H 0.584537 16 H 0.460109 17 H 0.460034 18 C -0.861247 19 H 0.546129 20 H 0.335091 21 C -0.861304 22 H 0.334986 23 H 0.546164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410627 2 C 0.152907 3 C 0.152851 8 O -0.345458 9 O -0.345653 10 C 0.100050 11 C 0.100440 12 C -0.132711 13 C -0.132871 18 C 0.019973 21 C 0.019846 Electronic spatial extent (au): = 1390.6932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3106 Y= -0.0003 Z= -0.2104 Tot= 0.3752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8596 YY= -66.1592 ZZ= -61.7266 XY= 0.0009 XZ= -2.5994 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2778 YY= -1.5774 ZZ= 2.8552 XY= 0.0009 XZ= -2.5994 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8729 YYY= 0.0094 ZZZ= -2.9478 XYY= 5.2629 XXY= -0.0172 XXZ= 1.4964 XZZ= -3.9435 YZZ= -0.0050 YYZ= -5.0937 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4624 YYYY= -454.7046 ZZZZ= -407.1551 XXXY= 0.0224 XXXZ= -19.5146 YYYX= -0.0123 YYYZ= -0.0111 ZZZX= 0.3667 ZZZY= 0.0211 XXYY= -253.5208 XXZZ= -216.3968 YYZZ= -137.9449 XXYZ= -0.0119 YYXZ= -3.5041 ZZXY= -0.0027 N-N= 6.605185626156D+02 E-N=-2.486091883841D+03 KE= 4.958101562396D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170433 29.026892 2 O -19.170387 29.026906 3 O -10.293241 15.889667 4 O -10.241236 15.882506 5 O -10.240708 15.893948 6 O -10.188202 15.890164 7 O -10.188159 15.886324 8 O -10.180507 15.882657 9 O -10.180310 15.889289 10 O -10.166786 15.876204 11 O -10.166272 15.886087 12 O -1.088059 2.283507 13 O -0.999363 2.767600 14 O -0.835103 1.394731 15 O -0.760571 1.677559 16 O -0.734130 1.497490 17 O -0.732321 1.513732 18 O -0.641315 1.900803 19 O -0.612385 1.610780 20 O -0.599423 1.542368 21 O -0.587120 1.401479 22 O -0.527557 1.246943 23 O -0.511444 1.103813 24 O -0.493554 1.049716 25 O -0.470955 1.359587 26 O -0.443161 1.028367 27 O -0.442921 1.608318 28 O -0.434980 1.689813 29 O -0.406462 1.392578 30 O -0.399584 1.219064 31 O -0.388406 1.812090 32 O -0.385868 1.223244 33 O -0.372151 1.422677 34 O -0.355818 1.384739 35 O -0.347138 2.474123 36 O -0.324450 1.481981 37 O -0.317513 1.405788 38 O -0.313648 1.774208 39 O -0.279418 1.502966 40 O -0.202612 1.352379 41 O -0.183887 1.751991 42 V 0.000763 1.510856 43 V 0.017759 1.637503 44 V 0.080533 0.954660 45 V 0.107035 1.041519 46 V 0.113942 1.991171 47 V 0.120975 0.961814 48 V 0.125972 1.513197 49 V 0.132780 1.334831 50 V 0.144517 1.275157 51 V 0.146399 1.253732 52 V 0.164486 1.924254 53 V 0.168393 1.647235 54 V 0.175854 1.299233 55 V 0.191592 1.262806 56 V 0.192306 1.997554 57 V 0.203085 1.233008 58 V 0.228752 1.228798 59 V 0.235368 1.167169 60 V 0.242913 1.426985 61 V 0.252992 1.464872 62 V 0.309603 1.689320 63 V 0.313861 1.507921 64 V 0.327908 1.919548 65 V 0.358504 2.544847 66 V 0.437441 1.981435 67 V 0.471532 1.808881 68 V 0.475857 1.813362 69 V 0.493252 1.677412 70 V 0.513289 2.066874 71 V 0.522667 1.955195 72 V 0.542371 2.476237 73 V 0.544455 1.921110 74 V 0.552829 1.951218 75 V 0.561823 2.276950 76 V 0.574657 2.142447 77 V 0.605517 2.269215 78 V 0.618988 1.980705 79 V 0.636786 1.989875 80 V 0.646233 2.490828 81 V 0.677826 2.473641 82 V 0.688272 2.500374 83 V 0.708611 2.479238 84 V 0.722658 2.481230 85 V 0.745093 2.569530 86 V 0.771429 2.525927 87 V 0.778596 2.229196 88 V 0.801080 2.668680 89 V 0.807678 2.458509 90 V 0.816139 2.575997 91 V 0.834039 2.514594 92 V 0.850843 2.703722 93 V 0.851632 2.260677 94 V 0.856988 2.778516 95 V 0.881745 2.806719 96 V 0.882715 2.626977 97 V 0.888650 2.727078 98 V 0.893928 2.460733 99 V 0.896041 2.577717 100 V 0.913996 2.683527 101 V 0.924712 2.584178 102 V 0.941897 2.582362 103 V 0.952616 2.695569 104 V 1.007892 2.239620 105 V 1.014778 2.431814 106 V 1.026770 2.835846 107 V 1.038002 2.337129 108 V 1.097714 3.175900 109 V 1.098668 2.942010 110 V 1.129628 2.461037 111 V 1.187414 2.701990 112 V 1.188775 3.035831 113 V 1.223402 2.411629 114 V 1.236815 2.496826 115 V 1.281817 2.620139 116 V 1.292533 2.576275 117 V 1.378437 2.658676 118 V 1.379650 2.833364 119 V 1.428199 2.612349 120 V 1.444622 2.590428 121 V 1.451172 2.633102 122 V 1.482526 2.611860 123 V 1.502810 2.854452 124 V 1.518906 2.815494 125 V 1.531089 2.760385 126 V 1.621989 2.793128 127 V 1.647325 2.765250 128 V 1.665514 2.877863 129 V 1.713864 2.911388 130 V 1.736715 2.905657 131 V 1.771988 2.929587 132 V 1.775611 3.074831 133 V 1.795651 3.099229 134 V 1.855876 3.223934 135 V 1.862672 3.107451 136 V 1.899484 3.317399 137 V 1.915682 3.229847 138 V 1.931463 3.860521 139 V 1.969264 3.391544 140 V 1.987935 3.402828 141 V 1.994009 3.617674 142 V 2.005339 3.415015 143 V 2.027629 3.666344 144 V 2.032468 3.533432 145 V 2.057486 3.452225 146 V 2.104177 3.470875 147 V 2.128647 3.540915 148 V 2.158856 3.709677 149 V 2.163911 3.696131 150 V 2.218084 3.479321 151 V 2.240044 3.497801 152 V 2.258258 3.596301 153 V 2.270228 3.523480 154 V 2.304399 3.964679 155 V 2.314333 3.630023 156 V 2.320807 3.612475 157 V 2.385400 3.744513 158 V 2.409748 3.825738 159 V 2.411522 3.714495 160 V 2.445050 3.898376 161 V 2.457727 3.856493 162 V 2.484299 3.900958 163 V 2.525518 3.951710 164 V 2.547774 4.030267 165 V 2.595633 4.300134 166 V 2.629209 4.422882 167 V 2.673284 4.227658 168 V 2.691357 4.250728 169 V 2.698613 4.367870 170 V 2.704237 4.335787 171 V 2.737045 4.261427 172 V 2.756571 4.301782 173 V 2.834022 4.415974 174 V 2.849357 4.641602 175 V 2.859938 4.635417 176 V 2.945375 4.770684 177 V 3.118589 4.887954 178 V 3.142287 4.867278 179 V 4.014627 10.856506 180 V 4.145397 10.684407 181 V 4.149642 10.153510 182 V 4.251681 10.325571 183 V 4.276355 10.302717 184 V 4.373885 10.564932 185 V 4.412456 10.415149 186 V 4.468055 10.422557 187 V 4.512149 10.458980 188 V 4.677881 10.784046 189 V 4.941238 11.866200 Total kinetic energy from orbitals= 4.958101562396D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.489 0.020 175.119 -1.183 -0.011 128.420 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 0.021048366 0.000022320 -0.021551171 2 6 -0.001328951 0.021328235 0.022436085 3 6 -0.001344289 -0.021354338 0.022420462 4 1 -0.000680384 -0.000007821 0.008317348 5 1 -0.003591034 -0.005374766 -0.009600041 6 1 -0.003574854 0.005356889 -0.009591626 7 1 -0.007448575 -0.000000565 -0.001848462 8 8 -0.007578802 0.017455103 -0.001521219 9 8 -0.007553965 -0.017459908 -0.001548249 10 6 0.018824632 -0.018729151 0.000374520 11 6 0.018790936 0.018773593 0.000358888 12 6 -0.019871091 0.001050205 -0.006978646 13 6 -0.019854687 -0.001027283 -0.006997702 14 1 -0.000344220 0.000824755 -0.002242065 15 1 -0.000347225 -0.000822914 -0.002233127 16 1 0.004481703 -0.000264583 0.000207497 17 1 0.004496248 0.000236993 0.000229679 18 6 -0.000868749 0.008978887 0.012530309 19 1 -0.004658175 -0.001707225 -0.004550958 20 1 0.008469294 -0.000244735 -0.003095231 21 6 -0.000876209 -0.008984788 0.012517935 22 1 0.008470083 0.000247125 -0.003089521 23 1 -0.004660054 0.001703972 -0.004544705 ------------------------------------------------------------------- Cartesian Forces: Max 0.022436085 RMS 0.010097068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015418129 RMS 0.003651862 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 --- -0.04347 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02292 0.02367 0.02511 Eigenvalues --- 0.02914 0.03110 0.03317 0.03322 0.03728 Eigenvalues --- 0.04194 0.04291 0.04732 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05788 0.06218 0.06465 Eigenvalues --- 0.08247 0.08438 0.08849 0.09478 0.11213 Eigenvalues --- 0.11794 0.12188 0.12733 0.15496 0.16237 Eigenvalues --- 0.16925 0.18888 0.23095 0.23915 0.25541 Eigenvalues --- 0.26082 0.27581 0.28274 0.29853 0.30385 Eigenvalues --- 0.31019 0.32081 0.33257 0.33972 0.35157 Eigenvalues --- 0.35180 0.36042 0.36146 0.38807 0.38932 Eigenvalues --- 0.40728 0.41007 0.43357 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55226 0.55186 -0.18656 0.18640 0.13889 D35 R5 D15 D19 D59 1 -0.13870 -0.13834 -0.11769 0.11758 -0.11482 RFO step: Lambda0=4.458276747D-03 Lambda=-1.42554423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03190690 RMS(Int)= 0.00050409 Iteration 2 RMS(Cart)= 0.00052661 RMS(Int)= 0.00021460 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R2 2.07410 -0.00234 0.00000 -0.00116 -0.00143 2.07267 R3 2.74461 -0.01321 0.00000 -0.03742 -0.03747 2.70714 R4 2.74451 -0.01321 0.00000 -0.03739 -0.03745 2.70706 R5 2.64706 0.00414 0.00000 -0.01742 -0.01688 2.63018 R6 2.02848 0.00230 0.00000 0.00378 0.00378 2.03227 R7 2.66922 -0.00857 0.00000 -0.02616 -0.02636 2.64286 R8 4.04996 0.00080 0.00000 0.17550 0.17567 4.22562 R9 2.02838 0.00232 0.00000 0.00383 0.00383 2.03221 R10 2.66892 -0.00856 0.00000 -0.02606 -0.02626 2.64266 R11 4.05364 0.00077 0.00000 0.17486 0.17503 4.22868 R12 4.29335 0.00203 0.00000 0.05752 0.05759 4.35093 R13 4.29229 0.00203 0.00000 0.05749 0.05756 4.34984 R14 2.65764 -0.01368 0.00000 -0.00170 -0.00223 2.65541 R15 2.62796 0.01540 0.00000 -0.00353 -0.00377 2.62419 R16 2.05099 0.00173 0.00000 0.00360 0.00360 2.05459 R17 2.62775 0.01542 0.00000 -0.00345 -0.00370 2.62406 R18 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R19 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R20 2.84865 0.00303 0.00000 0.00829 0.00842 2.85707 R21 2.05910 -0.00045 0.00000 -0.00092 -0.00092 2.05818 R22 2.84874 0.00304 0.00000 0.00827 0.00840 2.85714 R23 2.09784 -0.00670 0.00000 -0.01455 -0.01455 2.08329 R24 2.09489 -0.00747 0.00000 -0.01612 -0.01597 2.07892 R25 2.91203 0.00339 0.00000 0.02074 0.02067 2.93270 R26 2.09490 -0.00747 0.00000 -0.01612 -0.01597 2.07893 R27 2.09785 -0.00670 0.00000 -0.01455 -0.01455 2.08330 A1 2.02282 -0.00536 0.00000 -0.05663 -0.05643 1.96639 A2 1.88852 0.00114 0.00000 0.01766 0.01730 1.90582 A3 1.88856 0.00115 0.00000 0.01766 0.01730 1.90586 A4 1.89785 -0.00032 0.00000 0.00779 0.00755 1.90540 A5 1.89792 -0.00031 0.00000 0.00778 0.00754 1.90545 A6 1.86180 0.00453 0.00000 0.01073 0.01080 1.87259 A7 2.30129 -0.00512 0.00000 -0.03762 -0.03742 2.26388 A8 1.90590 -0.00244 0.00000 -0.00154 -0.00169 1.90421 A9 1.88113 -0.00063 0.00000 -0.00869 -0.00864 1.87249 A10 1.94061 0.00392 0.00000 0.03396 0.03387 1.97448 A11 1.53332 0.00304 0.00000 0.00488 0.00422 1.53754 A12 1.79107 0.00540 0.00000 0.01994 0.01978 1.81085 A13 2.30153 -0.00511 0.00000 -0.03762 -0.03741 2.26412 A14 1.90611 -0.00243 0.00000 -0.00157 -0.00172 1.90439 A15 1.88070 -0.00064 0.00000 -0.00868 -0.00862 1.87208 A16 1.94093 0.00392 0.00000 0.03393 0.03383 1.97476 A17 1.53273 0.00303 0.00000 0.00494 0.00427 1.53700 A18 1.79071 0.00540 0.00000 0.02002 0.01986 1.81057 A19 1.81180 -0.00010 0.00000 -0.00100 -0.00101 1.81079 A20 1.81210 -0.00011 0.00000 -0.00105 -0.00107 1.81103 A21 1.07233 -0.00008 0.00000 -0.00574 -0.00593 1.06640 A22 1.87451 0.00011 0.00000 -0.00451 -0.00451 1.87000 A23 1.87453 0.00012 0.00000 -0.00450 -0.00450 1.87004 A24 2.05836 -0.00023 0.00000 0.00591 0.00568 2.06404 A25 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A26 2.11461 -0.00008 0.00000 -0.00850 -0.00858 2.10603 A27 2.05846 -0.00022 0.00000 0.00592 0.00568 2.06414 A28 2.09690 -0.00005 0.00000 -0.00218 -0.00233 2.09457 A29 2.11460 -0.00009 0.00000 -0.00852 -0.00860 2.10599 A30 1.66876 0.00669 0.00000 0.03124 0.03101 1.69977 A31 1.71071 0.00004 0.00000 0.00506 0.00557 1.71628 A32 1.69709 -0.00309 0.00000 -0.03399 -0.03406 1.66303 A33 2.10652 -0.00134 0.00000 -0.01239 -0.01281 2.09371 A34 2.09765 -0.00052 0.00000 0.00066 0.00116 2.09881 A35 2.00371 0.00024 0.00000 0.01006 0.01001 2.01372 A36 1.66961 0.00669 0.00000 0.03112 0.03089 1.70050 A37 1.71031 0.00005 0.00000 0.00512 0.00562 1.71592 A38 1.69779 -0.00311 0.00000 -0.03413 -0.03419 1.66360 A39 2.10632 -0.00134 0.00000 -0.01234 -0.01275 2.09357 A40 2.09739 -0.00052 0.00000 0.00070 0.00120 2.09859 A41 2.00369 0.00024 0.00000 0.01004 0.00999 2.01369 A42 1.88369 0.00037 0.00000 -0.00511 -0.00514 1.87854 A43 1.91829 -0.00015 0.00000 0.00340 0.00380 1.92209 A44 1.96872 -0.00114 0.00000 -0.00087 -0.00124 1.96749 A45 1.84601 -0.00035 0.00000 -0.00171 -0.00184 1.84417 A46 1.91222 0.00039 0.00000 -0.00330 -0.00302 1.90920 A47 1.93027 0.00092 0.00000 0.00717 0.00698 1.93725 A48 2.14607 -0.00066 0.00000 0.00484 0.00497 2.15104 A49 1.96881 -0.00115 0.00000 -0.00091 -0.00128 1.96753 A50 1.91824 -0.00015 0.00000 0.00340 0.00379 1.92203 A51 1.88371 0.00038 0.00000 -0.00507 -0.00510 1.87861 A52 1.93027 0.00093 0.00000 0.00720 0.00701 1.93728 A53 1.91218 0.00039 0.00000 -0.00330 -0.00301 1.90917 A54 1.84598 -0.00035 0.00000 -0.00174 -0.00186 1.84412 A55 2.14661 -0.00066 0.00000 0.00481 0.00495 2.15155 D1 -2.58744 -0.00006 0.00000 -0.00314 -0.00324 -2.59069 D2 2.58780 0.00006 0.00000 0.00315 0.00325 2.59105 D3 1.56464 0.00246 0.00000 0.00742 0.00737 1.57201 D4 0.45670 0.00258 0.00000 0.01371 0.01386 0.47056 D5 -0.45624 -0.00258 0.00000 -0.01372 -0.01387 -0.47011 D6 -1.56418 -0.00246 0.00000 -0.00743 -0.00738 -1.57157 D7 2.08498 0.00576 0.00000 0.05525 0.05557 2.14054 D8 -1.98753 -0.00037 0.00000 0.00160 0.00169 -1.98584 D9 0.05653 0.00152 0.00000 0.02043 0.02047 0.07700 D10 -2.08507 -0.00575 0.00000 -0.05522 -0.05554 -2.14061 D11 1.98737 0.00037 0.00000 -0.00157 -0.00166 1.98571 D12 -0.05665 -0.00152 0.00000 -0.02040 -0.02044 -0.07709 D13 0.00148 0.00001 0.00000 -0.00019 -0.00019 0.00129 D14 -2.54260 0.00577 0.00000 -0.00398 -0.00392 -2.54651 D15 1.80778 0.00098 0.00000 -0.02218 -0.02186 1.78592 D16 2.54388 -0.00577 0.00000 0.00384 0.00378 2.54766 D17 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D18 -1.93300 -0.00480 0.00000 -0.01815 -0.01790 -1.95090 D19 -1.80597 -0.00097 0.00000 0.02196 0.02164 -1.78433 D20 1.93314 0.00480 0.00000 0.01816 0.01791 1.95105 D21 0.00033 0.00000 0.00000 -0.00003 -0.00004 0.00030 D22 0.03593 0.00082 0.00000 0.01258 0.01249 0.04842 D23 2.71016 -0.00652 0.00000 -0.00809 -0.00834 2.70182 D24 -1.95659 -0.00009 0.00000 0.01343 0.01340 -1.94319 D25 1.01661 -0.00248 0.00000 -0.01736 -0.01711 0.99950 D26 -3.13511 -0.00233 0.00000 -0.02193 -0.02161 3.12646 D27 -1.10316 -0.00275 0.00000 -0.01799 -0.01760 -1.12075 D28 -1.31454 0.00197 0.00000 0.02350 0.02356 -1.29098 D29 0.81692 0.00212 0.00000 0.01893 0.01905 0.83598 D30 2.84888 0.00170 0.00000 0.02286 0.02307 2.87195 D31 3.02717 -0.00299 0.00000 -0.01338 -0.01344 3.01373 D32 -1.12456 -0.00284 0.00000 -0.01795 -0.01794 -1.14250 D33 0.90739 -0.00326 0.00000 -0.01401 -0.01392 0.89347 D34 -0.03561 -0.00082 0.00000 -0.01266 -0.01257 -0.04819 D35 -2.71113 0.00651 0.00000 0.00812 0.00837 -2.70275 D36 1.95634 0.00008 0.00000 -0.01347 -0.01343 1.94291 D37 -1.01717 0.00249 0.00000 0.01745 0.01719 -0.99998 D38 3.13446 0.00234 0.00000 0.02205 0.02174 -3.12699 D39 1.10255 0.00276 0.00000 0.01809 0.01769 1.12025 D40 1.31389 -0.00195 0.00000 -0.02336 -0.02343 1.29046 D41 -0.81766 -0.00211 0.00000 -0.01876 -0.01889 -0.83655 D42 -2.84957 -0.00169 0.00000 -0.02272 -0.02293 -2.87250 D43 -3.02763 0.00300 0.00000 0.01347 0.01352 -3.01411 D44 1.12400 0.00284 0.00000 0.01807 0.01807 1.14207 D45 -0.90791 0.00327 0.00000 0.01411 0.01402 -0.89388 D46 -1.20877 -0.00071 0.00000 -0.02208 -0.02218 -1.23095 D47 0.50895 -0.00079 0.00000 -0.02375 -0.02388 0.48506 D48 1.20858 0.00071 0.00000 0.02216 0.02226 1.23084 D49 -0.50864 0.00079 0.00000 0.02374 0.02387 -0.48477 D50 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00023 D51 2.96933 -0.00233 0.00000 -0.03163 -0.03190 2.93743 D52 -2.96974 0.00233 0.00000 0.03175 0.03202 -2.93772 D53 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D54 -1.16015 0.00334 0.00000 0.01119 0.01150 -1.14866 D55 -2.95411 -0.00062 0.00000 -0.01160 -0.01131 -2.96541 D56 0.61695 0.00368 0.00000 -0.00973 -0.00955 0.60741 D57 1.80749 0.00099 0.00000 -0.02019 -0.02005 1.78744 D58 0.01354 -0.00298 0.00000 -0.04298 -0.04285 -0.02932 D59 -2.69859 0.00133 0.00000 -0.04111 -0.04109 -2.73968 D60 1.15960 -0.00333 0.00000 -0.01105 -0.01135 1.14825 D61 2.95355 0.00063 0.00000 0.01176 0.01147 2.96501 D62 -0.61622 -0.00368 0.00000 0.00965 0.00947 -0.60675 D63 -1.80816 -0.00098 0.00000 0.02028 0.02014 -1.78803 D64 -0.01422 0.00297 0.00000 0.04308 0.04295 0.02874 D65 2.69920 -0.00134 0.00000 0.04098 0.04096 2.74016 D66 -1.17304 -0.00266 0.00000 -0.02751 -0.02708 -1.20012 D67 0.98988 -0.00239 0.00000 -0.01625 -0.01599 0.97388 D68 2.99512 -0.00268 0.00000 -0.01931 -0.01903 2.97609 D69 0.58680 0.00322 0.00000 -0.01139 -0.01121 0.57559 D70 2.74972 0.00348 0.00000 -0.00013 -0.00012 2.74959 D71 -1.52822 0.00319 0.00000 -0.00320 -0.00316 -1.53138 D72 -2.95905 -0.00121 0.00000 -0.01850 -0.01835 -2.97740 D73 -0.79612 -0.00094 0.00000 -0.00724 -0.00727 -0.80339 D74 1.20912 -0.00123 0.00000 -0.01031 -0.01030 1.19882 D75 -2.99492 0.00267 0.00000 0.01917 0.01890 -2.97602 D76 -0.98962 0.00238 0.00000 0.01612 0.01587 -0.97375 D77 1.17327 0.00265 0.00000 0.02738 0.02695 1.20022 D78 1.52706 -0.00319 0.00000 0.00328 0.00324 1.53030 D79 -2.75083 -0.00348 0.00000 0.00023 0.00021 -2.75062 D80 -0.58794 -0.00322 0.00000 0.01148 0.01130 -0.57664 D81 -1.20903 0.00124 0.00000 0.01017 0.01016 -1.19887 D82 0.79626 0.00095 0.00000 0.00711 0.00714 0.80340 D83 2.95916 0.00121 0.00000 0.01837 0.01822 2.97738 D84 1.72091 -0.00040 0.00000 0.02551 0.02553 1.74644 D85 -2.53314 -0.00023 0.00000 0.02027 0.02037 -2.51278 D86 -0.46420 0.00052 0.00000 0.01912 0.01937 -0.44483 D87 0.00065 0.00000 0.00000 -0.00005 -0.00006 0.00060 D88 -2.15562 0.00033 0.00000 -0.00926 -0.00941 -2.16503 D89 2.09941 -0.00001 0.00000 -0.00936 -0.00941 2.09000 D90 -2.09805 0.00001 0.00000 0.00928 0.00933 -2.08872 D91 2.02887 0.00034 0.00000 0.00008 -0.00002 2.02884 D92 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00068 D93 2.15693 -0.00034 0.00000 0.00916 0.00931 2.16624 D94 0.00066 0.00000 0.00000 -0.00004 -0.00004 0.00061 D95 -2.02750 -0.00034 0.00000 -0.00015 -0.00005 -2.02755 D96 -1.72176 0.00040 0.00000 -0.02542 -0.02544 -1.74720 D97 0.46343 -0.00052 0.00000 -0.01906 -0.01932 0.44411 D98 2.53231 0.00023 0.00000 -0.02021 -0.02031 2.51200 Item Value Threshold Converged? Maximum Force 0.015418 0.000450 NO RMS Force 0.003652 0.000300 NO Maximum Displacement 0.122046 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.920311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841026 0.454543 -0.008700 2 6 0 -0.146379 1.151727 -1.361966 3 6 0 -0.146278 -0.240106 -1.363000 4 1 0 -2.902133 0.454531 -0.292489 5 1 0 0.123289 1.839429 -2.143561 6 1 0 0.124439 -0.926787 -2.145090 7 1 0 -1.694210 0.453757 1.078237 8 8 0 -1.203220 -0.698676 -0.570402 9 8 0 -1.203653 1.608760 -0.568735 10 6 0 2.615128 1.158538 -1.036711 11 6 0 2.615714 -0.246645 -1.037057 12 6 0 1.678655 -0.904833 -0.251630 13 6 0 1.677238 1.815460 -0.251095 14 1 0 3.199069 1.702785 -1.774884 15 1 0 3.200087 -0.790013 -1.775551 16 1 0 1.542629 -1.980587 -0.353786 17 1 0 1.540619 2.891229 -0.352524 18 6 0 1.252795 1.230782 1.077039 19 1 0 1.956131 1.596701 1.843048 20 1 0 0.267196 1.624637 1.366396 21 6 0 1.253163 -0.321134 1.076555 22 1 0 0.267580 -0.715674 1.365060 23 1 0 1.956162 -0.687162 1.842832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277986 0.000000 3 C 2.277902 1.391833 0.000000 4 H 1.098401 3.037111 3.036981 0.000000 5 H 3.214666 1.075429 2.237500 3.807570 0.000000 6 H 3.214854 2.237598 1.075399 3.807927 2.766217 7 H 1.096808 2.972799 2.972739 1.827010 3.950111 8 O 1.432557 2.273209 1.398437 2.072059 3.267482 9 O 1.432515 1.398543 2.273148 2.072049 2.072212 10 C 4.627064 2.780603 3.112560 5.611564 2.810337 11 C 4.627279 3.112903 2.781165 5.611832 3.433400 12 C 3.780882 2.965305 2.237718 4.778405 3.678253 13 C 3.780083 2.236102 2.964269 4.777497 2.448829 14 H 5.484530 3.415581 3.890478 6.401586 3.100810 15 H 5.484843 3.891046 3.416249 6.401988 4.063999 16 H 4.183069 3.698725 2.626822 5.068478 4.450882 17 H 4.182245 2.625034 3.697558 5.067459 2.514542 18 C 3.369437 2.812949 3.174068 4.443152 3.466771 19 H 4.376288 3.858843 4.251203 5.428425 4.394461 20 H 2.775718 2.799759 3.331341 3.763734 3.519467 21 C 3.369489 3.174023 2.813615 4.443245 4.039035 22 H 2.775399 3.330949 2.799957 3.763499 4.342787 23 H 4.376105 4.251226 3.859724 5.428268 5.063045 6 7 8 9 10 6 H 0.000000 7 H 3.950092 0.000000 8 O 2.072283 2.070552 0.000000 9 O 3.267678 2.070554 2.307437 0.000000 10 C 3.432290 4.851815 4.271589 3.873601 0.000000 11 C 2.810121 4.851853 3.873804 4.271933 1.405183 12 C 2.449746 3.871761 2.906771 3.837500 2.398090 13 C 3.676727 3.871436 3.836649 2.905710 1.388660 14 H 4.062641 5.800393 5.157320 4.565917 1.087241 15 H 3.100786 5.800450 4.566163 5.157853 2.164466 16 H 2.516054 4.295795 3.038076 4.524564 3.386849 17 H 4.449281 4.295633 4.523665 3.036858 2.150557 18 C 4.038614 3.047722 3.531131 2.980869 2.515771 19 H 5.062443 3.900801 4.590752 3.975057 2.986516 20 H 4.342888 2.302414 3.363198 2.430717 3.391895 21 C 3.466963 3.047535 2.981413 3.530923 2.917237 22 H 3.519405 2.301838 2.430958 3.362600 3.846057 23 H 4.395014 3.900195 3.975617 4.590354 3.483190 11 12 13 14 15 11 C 0.000000 12 C 1.388592 0.000000 13 C 2.398072 2.720294 0.000000 14 H 2.164479 3.381070 2.156526 0.000000 15 H 1.087251 2.156450 3.381054 2.492798 0.000000 16 H 2.150564 1.089122 3.799821 4.281419 2.487177 17 H 3.386837 3.799910 1.089142 2.487160 4.281399 18 C 2.917145 2.550994 1.511932 3.484858 4.001603 19 H 3.482525 3.274499 2.123928 3.826955 4.509778 20 H 3.846273 3.317898 2.154276 4.297631 4.929931 21 C 2.515840 1.511895 2.550986 4.001688 3.484950 22 H 3.391738 2.154206 3.317489 4.929688 4.297507 23 H 2.987109 2.123949 3.274972 4.510491 3.827613 16 17 18 19 20 16 H 0.000000 17 H 4.871817 0.000000 18 C 3.527628 2.209881 0.000000 19 H 4.218301 2.582439 1.102429 0.000000 20 H 4.193257 2.486071 1.100116 1.755129 0.000000 21 C 2.209854 3.527630 1.551916 2.181689 2.200492 22 H 2.485999 4.192907 2.200522 2.902888 2.340311 23 H 2.582458 4.218666 2.181668 2.283864 2.902415 21 22 23 21 C 0.000000 22 H 1.100123 0.000000 23 H 1.102436 1.755104 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 -2.373317 -0.000555 0.383900 2 6 0 -0.698234 0.696417 -0.993616 3 6 0 -0.698242 -0.695416 -0.994552 4 1 0 -3.438390 -0.000513 0.115382 5 1 0 -0.439774 1.384045 -1.779053 6 1 0 -0.438833 -1.382171 -1.780400 7 1 0 -2.210905 -0.001274 1.468617 8 8 0 -1.743723 -1.153858 -0.186822 9 8 0 -1.743975 1.153578 -0.185314 10 6 0 2.067659 0.703060 -0.708058 11 6 0 2.068145 -0.702123 -0.708312 12 6 0 1.142419 -1.360191 0.090540 13 6 0 1.141195 1.360102 0.090901 14 1 0 2.640976 1.247215 -1.454581 15 1 0 2.641814 -1.245583 -1.455085 16 1 0 1.004867 -2.435943 -0.009576 17 1 0 1.003207 2.435873 -0.008633 18 6 0 0.735832 0.775547 1.425035 19 1 0 1.450123 1.141472 2.180838 20 1 0 -0.245482 1.169491 1.728491 21 6 0 0.736088 -0.776369 1.424658 22 1 0 -0.245277 -1.170820 1.727317 23 1 0 1.449996 -1.142392 2.180784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063415 1.0593805 0.9901196 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3212991779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000037 -0.006225 0.000032 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486801345 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007272825 0.000006995 -0.007857644 2 6 0.000818237 0.009607235 0.009167016 3 6 0.000825068 -0.009622645 0.009170935 4 1 -0.000427830 -0.000003326 0.003750805 5 1 -0.001633359 -0.002804790 -0.004279498 6 1 -0.001634314 0.002796145 -0.004274069 7 1 -0.003963120 -0.000000708 0.000138140 8 8 -0.004086220 0.005769433 -0.001401456 9 8 -0.004079250 -0.005767953 -0.001407962 10 6 0.008292465 -0.006083904 0.001171237 11 6 0.008279647 0.006099426 0.001168429 12 6 -0.008693707 0.000574419 -0.003665538 13 6 -0.008678271 -0.000557543 -0.003664250 14 1 -0.000577899 0.000242346 -0.001146370 15 1 -0.000577976 -0.000242115 -0.001142408 16 1 0.002404399 -0.000229794 0.000486073 17 1 0.002407659 0.000221402 0.000497431 18 6 0.000216791 0.002879609 0.004866343 19 1 -0.001517104 -0.000580986 -0.001412844 20 1 0.003327347 0.000537221 -0.001808715 21 6 0.000214841 -0.002884657 0.004862333 22 1 0.003327612 -0.000534411 -0.001806808 23 1 -0.001517839 0.000578600 -0.001411180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009622645 RMS 0.004119993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005799966 RMS 0.001415156 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 --- -0.04204 0.00053 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02292 0.02359 0.02511 Eigenvalues --- 0.02909 0.03109 0.03317 0.03322 0.03728 Eigenvalues --- 0.04172 0.04290 0.04731 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05635 0.06218 0.06464 Eigenvalues --- 0.08244 0.08399 0.08866 0.09429 0.11207 Eigenvalues --- 0.11788 0.12180 0.12728 0.15494 0.16241 Eigenvalues --- 0.16922 0.18901 0.23092 0.23912 0.25536 Eigenvalues --- 0.26074 0.27579 0.28270 0.29839 0.30385 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35157 Eigenvalues --- 0.35181 0.36042 0.36147 0.38807 0.38931 Eigenvalues --- 0.40724 0.41006 0.43299 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55599 0.55559 -0.18275 0.18262 0.14318 D35 R5 D15 D19 D59 1 -0.14300 -0.13452 -0.11440 0.11431 -0.11019 RFO step: Lambda0=7.752260146D-04 Lambda=-3.71323387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02762320 RMS(Int)= 0.00035609 Iteration 2 RMS(Cart)= 0.00035025 RMS(Int)= 0.00016784 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 -0.00056 0.00000 0.00032 0.00032 2.07599 R2 2.07267 -0.00060 0.00000 0.00197 0.00182 2.07448 R3 2.70714 -0.00403 0.00000 -0.01502 -0.01514 2.69200 R4 2.70706 -0.00403 0.00000 -0.01498 -0.01509 2.69197 R5 2.63018 0.00244 0.00000 -0.00816 -0.00774 2.62244 R6 2.03227 0.00091 0.00000 0.00290 0.00290 2.03517 R7 2.64286 -0.00221 0.00000 -0.01159 -0.01159 2.63127 R8 4.22562 0.00084 0.00000 0.12963 0.12977 4.35539 R9 2.03221 0.00091 0.00000 0.00295 0.00295 2.03516 R10 2.64266 -0.00221 0.00000 -0.01146 -0.01145 2.63121 R11 4.22868 0.00082 0.00000 0.12806 0.12819 4.35687 R12 4.35093 0.00154 0.00000 0.07376 0.07376 4.42469 R13 4.34984 0.00153 0.00000 0.07383 0.07382 4.42367 R14 2.65541 -0.00456 0.00000 0.00381 0.00353 2.65894 R15 2.62419 0.00580 0.00000 -0.00477 -0.00490 2.61928 R16 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R17 2.62406 0.00580 0.00000 -0.00467 -0.00480 2.61926 R18 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R20 2.85707 0.00125 0.00000 0.00510 0.00515 2.86221 R21 2.05818 -0.00013 0.00000 -0.00024 -0.00024 2.05794 R22 2.85714 0.00125 0.00000 0.00505 0.00510 2.86224 R23 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R24 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R25 2.93270 0.00134 0.00000 0.01207 0.01199 2.94469 R26 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R27 2.08330 -0.00214 0.00000 -0.00677 -0.00677 2.07653 A1 1.96639 -0.00221 0.00000 -0.04340 -0.04337 1.92302 A2 1.90582 0.00048 0.00000 0.01022 0.01014 1.91597 A3 1.90586 0.00048 0.00000 0.01021 0.01012 1.91598 A4 1.90540 -0.00011 0.00000 0.01091 0.01096 1.91636 A5 1.90545 -0.00011 0.00000 0.01088 0.01093 1.91639 A6 1.87259 0.00167 0.00000 0.00330 0.00296 1.87555 A7 2.26388 -0.00236 0.00000 -0.03660 -0.03642 2.22746 A8 1.90421 -0.00096 0.00000 -0.00058 -0.00081 1.90340 A9 1.87249 -0.00033 0.00000 -0.00664 -0.00663 1.86586 A10 1.97448 0.00162 0.00000 0.02169 0.02121 1.99569 A11 1.53754 0.00144 0.00000 0.00811 0.00761 1.54514 A12 1.81085 0.00235 0.00000 0.03138 0.03130 1.84216 A13 2.26412 -0.00236 0.00000 -0.03674 -0.03656 2.22756 A14 1.90439 -0.00096 0.00000 -0.00069 -0.00094 1.90345 A15 1.87208 -0.00033 0.00000 -0.00644 -0.00643 1.86565 A16 1.97476 0.00162 0.00000 0.02154 0.02104 1.99580 A17 1.53700 0.00144 0.00000 0.00847 0.00797 1.54497 A18 1.81057 0.00235 0.00000 0.03158 0.03151 1.84208 A19 1.81079 -0.00015 0.00000 -0.00277 -0.00276 1.80803 A20 1.81103 -0.00015 0.00000 -0.00292 -0.00291 1.80813 A21 1.06640 -0.00019 0.00000 -0.00785 -0.00794 1.05847 A22 1.87000 0.00008 0.00000 -0.00299 -0.00315 1.86685 A23 1.87004 0.00009 0.00000 -0.00301 -0.00317 1.86686 A24 2.06404 -0.00015 0.00000 0.00353 0.00341 2.06744 A25 2.09461 0.00001 0.00000 -0.00354 -0.00381 2.09080 A26 2.10603 -0.00008 0.00000 -0.00663 -0.00685 2.09918 A27 2.06414 -0.00014 0.00000 0.00347 0.00335 2.06749 A28 2.09457 0.00001 0.00000 -0.00350 -0.00377 2.09080 A29 2.10599 -0.00008 0.00000 -0.00661 -0.00684 2.09916 A30 1.69977 0.00293 0.00000 0.02276 0.02263 1.72240 A31 1.71628 0.00018 0.00000 0.01650 0.01673 1.73301 A32 1.66303 -0.00130 0.00000 -0.02541 -0.02537 1.63766 A33 2.09371 -0.00069 0.00000 -0.01179 -0.01222 2.08149 A34 2.09881 -0.00030 0.00000 0.00096 0.00119 2.10000 A35 2.01372 0.00020 0.00000 0.00482 0.00492 2.01864 A36 1.70050 0.00292 0.00000 0.02238 0.02225 1.72275 A37 1.71592 0.00019 0.00000 0.01654 0.01677 1.73269 A38 1.66360 -0.00131 0.00000 -0.02567 -0.02562 1.63797 A39 2.09357 -0.00069 0.00000 -0.01168 -0.01210 2.08147 A40 2.09859 -0.00030 0.00000 0.00106 0.00129 2.09988 A41 2.01369 0.00020 0.00000 0.00484 0.00495 2.01863 A42 1.87854 0.00009 0.00000 -0.00031 -0.00035 1.87820 A43 1.92209 -0.00001 0.00000 -0.00743 -0.00718 1.91491 A44 1.96749 -0.00039 0.00000 -0.00007 -0.00025 1.96723 A45 1.84417 -0.00013 0.00000 -0.00043 -0.00049 1.84368 A46 1.90920 0.00015 0.00000 -0.00230 -0.00213 1.90708 A47 1.93725 0.00030 0.00000 0.01020 0.01006 1.94731 A48 2.15104 0.00000 0.00000 0.00533 0.00515 2.15619 A49 1.96753 -0.00039 0.00000 -0.00011 -0.00029 1.96724 A50 1.92203 -0.00001 0.00000 -0.00743 -0.00718 1.91485 A51 1.87861 0.00009 0.00000 -0.00030 -0.00034 1.87827 A52 1.93728 0.00030 0.00000 0.01020 0.01006 1.94734 A53 1.90917 0.00015 0.00000 -0.00227 -0.00210 1.90707 A54 1.84412 -0.00013 0.00000 -0.00041 -0.00047 1.84364 A55 2.15155 0.00000 0.00000 0.00526 0.00509 2.15664 D1 -2.59069 -0.00012 0.00000 -0.00455 -0.00459 -2.59527 D2 2.59105 0.00012 0.00000 0.00448 0.00451 2.59556 D3 1.57201 0.00082 0.00000 0.00359 0.00356 1.57558 D4 0.47056 0.00106 0.00000 0.01262 0.01266 0.48322 D5 -0.47011 -0.00106 0.00000 -0.01274 -0.01278 -0.48289 D6 -1.57157 -0.00082 0.00000 -0.00371 -0.00368 -1.57525 D7 2.14054 0.00279 0.00000 0.06268 0.06274 2.20329 D8 -1.98584 0.00028 0.00000 0.02250 0.02252 -1.96331 D9 0.07700 0.00103 0.00000 0.04317 0.04334 0.12034 D10 -2.14061 -0.00279 0.00000 -0.06260 -0.06267 -2.20328 D11 1.98571 -0.00028 0.00000 -0.02239 -0.02241 1.96330 D12 -0.07709 -0.00103 0.00000 -0.04308 -0.04325 -0.12034 D13 0.00129 0.00000 0.00000 -0.00078 -0.00077 0.00052 D14 -2.54651 0.00263 0.00000 0.01987 0.01973 -2.52678 D15 1.78592 0.00053 0.00000 -0.01321 -0.01317 1.77275 D16 2.54766 -0.00263 0.00000 -0.02049 -0.02034 2.52731 D17 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D18 -1.95090 -0.00210 0.00000 -0.03293 -0.03275 -1.98365 D19 -1.78433 -0.00053 0.00000 0.01232 0.01228 -1.77205 D20 1.95105 0.00210 0.00000 0.03296 0.03277 1.98382 D21 0.00030 0.00000 0.00000 -0.00012 -0.00013 0.00017 D22 0.04842 0.00057 0.00000 0.02677 0.02678 0.07521 D23 2.70182 -0.00290 0.00000 -0.00976 -0.01027 2.69155 D24 -1.94319 0.00021 0.00000 0.01924 0.01917 -1.92403 D25 0.99950 -0.00104 0.00000 -0.01167 -0.01153 0.98798 D26 3.12646 -0.00097 0.00000 -0.01411 -0.01377 3.11269 D27 -1.12075 -0.00101 0.00000 -0.01160 -0.01136 -1.13211 D28 -1.29098 0.00101 0.00000 0.02596 0.02601 -1.26497 D29 0.83598 0.00108 0.00000 0.02352 0.02376 0.85974 D30 2.87195 0.00104 0.00000 0.02603 0.02617 2.89813 D31 3.01373 -0.00119 0.00000 -0.00065 -0.00073 3.01300 D32 -1.14250 -0.00112 0.00000 -0.00308 -0.00297 -1.14547 D33 0.89347 -0.00115 0.00000 -0.00058 -0.00056 0.89291 D34 -0.04819 -0.00057 0.00000 -0.02701 -0.02703 -0.07521 D35 -2.70275 0.00290 0.00000 0.01023 0.01076 -2.69200 D36 1.94291 -0.00021 0.00000 -0.01921 -0.01913 1.92378 D37 -0.99998 0.00105 0.00000 0.01188 0.01174 -0.98824 D38 -3.12699 0.00098 0.00000 0.01436 0.01402 -3.11296 D39 1.12025 0.00102 0.00000 0.01184 0.01160 1.13185 D40 1.29046 -0.00100 0.00000 -0.02570 -0.02575 1.26471 D41 -0.83655 -0.00107 0.00000 -0.02323 -0.02347 -0.86002 D42 -2.87250 -0.00104 0.00000 -0.02575 -0.02589 -2.89839 D43 -3.01411 0.00119 0.00000 0.00083 0.00091 -3.01320 D44 1.14207 0.00112 0.00000 0.00330 0.00319 1.14526 D45 -0.89388 0.00116 0.00000 0.00078 0.00077 -0.89311 D46 -1.23095 -0.00047 0.00000 -0.02856 -0.02856 -1.25952 D47 0.48506 -0.00060 0.00000 -0.03179 -0.03178 0.45328 D48 1.23084 0.00048 0.00000 0.02871 0.02871 1.25955 D49 -0.48477 0.00060 0.00000 0.03170 0.03169 -0.45308 D50 -0.00023 0.00000 0.00000 0.00017 0.00017 -0.00006 D51 2.93743 -0.00118 0.00000 -0.03678 -0.03694 2.90049 D52 -2.93772 0.00118 0.00000 0.03707 0.03723 -2.90048 D53 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00006 D54 -1.14866 0.00144 0.00000 0.00820 0.00831 -1.14034 D55 -2.96541 -0.00042 0.00000 -0.02221 -0.02193 -2.98734 D56 0.60741 0.00163 0.00000 -0.00807 -0.00795 0.59946 D57 1.78744 0.00027 0.00000 -0.02856 -0.02855 1.75889 D58 -0.02932 -0.00160 0.00000 -0.05898 -0.05880 -0.08811 D59 -2.73968 0.00045 0.00000 -0.04484 -0.04482 -2.78450 D60 1.14825 -0.00144 0.00000 -0.00804 -0.00816 1.14009 D61 2.96501 0.00042 0.00000 0.02253 0.02224 2.98725 D62 -0.60675 -0.00163 0.00000 0.00772 0.00760 -0.59916 D63 -1.78803 -0.00026 0.00000 0.02877 0.02876 -1.75927 D64 0.02874 0.00160 0.00000 0.05934 0.05916 0.08789 D65 2.74016 -0.00045 0.00000 0.04453 0.04451 2.78467 D66 -1.20012 -0.00111 0.00000 -0.01982 -0.01960 -1.21973 D67 0.97388 -0.00101 0.00000 -0.01221 -0.01213 0.96176 D68 2.97609 -0.00112 0.00000 -0.01672 -0.01657 2.95952 D69 0.57559 0.00147 0.00000 -0.00844 -0.00832 0.56726 D70 2.74959 0.00157 0.00000 -0.00083 -0.00085 2.74875 D71 -1.53138 0.00146 0.00000 -0.00534 -0.00529 -1.53667 D72 -2.97740 -0.00070 0.00000 -0.02649 -0.02648 -3.00388 D73 -0.80339 -0.00060 0.00000 -0.01888 -0.01900 -0.82239 D74 1.19882 -0.00070 0.00000 -0.02338 -0.02345 1.17537 D75 -2.97602 0.00111 0.00000 0.01650 0.01636 -2.95966 D76 -0.97375 0.00100 0.00000 0.01197 0.01189 -0.96186 D77 1.20022 0.00110 0.00000 0.01962 0.01940 1.21962 D78 1.53030 -0.00146 0.00000 0.00570 0.00565 1.53596 D79 -2.75062 -0.00157 0.00000 0.00117 0.00119 -2.74943 D80 -0.57664 -0.00147 0.00000 0.00882 0.00870 -0.56794 D81 -1.19887 0.00070 0.00000 0.02310 0.02316 -1.17571 D82 0.80340 0.00060 0.00000 0.01857 0.01869 0.82209 D83 2.97738 0.00070 0.00000 0.02621 0.02620 3.00358 D84 1.74644 0.00017 0.00000 0.02769 0.02772 1.77417 D85 -2.51278 0.00020 0.00000 0.02345 0.02356 -2.48921 D86 -0.44483 0.00046 0.00000 0.02583 0.02606 -0.41876 D87 0.00060 0.00000 0.00000 -0.00019 -0.00019 0.00040 D88 -2.16503 0.00007 0.00000 0.00187 0.00178 -2.16325 D89 2.09000 -0.00004 0.00000 -0.00219 -0.00224 2.08776 D90 -2.08872 0.00004 0.00000 0.00181 0.00186 -2.08686 D91 2.02884 0.00011 0.00000 0.00387 0.00383 2.03267 D92 0.00068 0.00000 0.00000 -0.00019 -0.00019 0.00049 D93 2.16624 -0.00007 0.00000 -0.00222 -0.00213 2.16411 D94 0.00061 0.00000 0.00000 -0.00016 -0.00016 0.00046 D95 -2.02755 -0.00011 0.00000 -0.00422 -0.00417 -2.03172 D96 -1.74720 -0.00017 0.00000 -0.02741 -0.02745 -1.77465 D97 0.44411 -0.00046 0.00000 -0.02562 -0.02585 0.41826 D98 2.51200 -0.00020 0.00000 -0.02320 -0.02331 2.48869 Item Value Threshold Converged? Maximum Force 0.005800 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.118736 0.001800 NO RMS Displacement 0.027581 0.001200 NO Predicted change in Energy=-1.633797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872292 0.454525 -0.017009 2 6 0 -0.188542 1.149512 -1.361441 3 6 0 -0.188302 -0.238226 -1.362252 4 1 0 -2.945868 0.454451 -0.250005 5 1 0 0.087423 1.807493 -2.168136 6 1 0 0.088291 -0.895253 -2.169505 7 1 0 -1.720727 0.453888 1.070246 8 8 0 -1.254412 -0.693548 -0.591017 9 8 0 -1.254853 1.603500 -0.589637 10 6 0 2.654304 1.159556 -1.017376 11 6 0 2.654801 -0.247496 -1.017814 12 6 0 1.713487 -0.908555 -0.244466 13 6 0 1.712441 1.819415 -0.243646 14 1 0 3.219569 1.700727 -1.773626 15 1 0 3.220499 -0.787798 -1.774364 16 1 0 1.605217 -1.987544 -0.344558 17 1 0 1.603452 2.898400 -0.342998 18 6 0 1.264076 1.233986 1.079360 19 1 0 1.953859 1.596425 1.854158 20 1 0 0.280978 1.636546 1.347485 21 6 0 1.264370 -0.324277 1.078781 22 1 0 0.281314 -0.727440 1.346152 23 1 0 1.953911 -0.687023 1.853653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263960 0.000000 3 C 2.263936 1.387738 0.000000 4 H 1.098568 3.053071 3.053042 0.000000 5 H 3.209105 1.076965 2.215951 3.835467 0.000000 6 H 3.209210 2.216002 1.076961 3.835662 2.702747 7 H 1.097769 2.957124 2.957093 1.801120 3.948262 8 O 1.424547 2.264178 1.392377 2.072490 3.247004 9 O 1.424527 1.392410 2.264160 2.072485 2.082061 10 C 4.689122 2.863609 3.186399 5.696310 2.886685 11 C 4.689245 3.186583 2.863906 5.696468 3.483914 12 C 3.842855 3.016784 2.305556 4.854627 3.704256 13 C 3.842473 2.304772 3.016288 4.854175 2.518827 14 H 5.528632 3.476918 3.942379 6.472035 3.158699 15 H 5.528850 3.942745 3.477325 6.472320 4.087391 16 H 4.261931 3.754030 2.704168 5.165719 4.475650 17 H 4.261407 2.703161 3.753356 5.165060 2.611428 18 C 3.412680 2.841610 3.199731 4.483136 3.501380 19 H 4.409607 3.889690 4.277861 5.453341 4.439255 20 H 2.809909 2.792120 3.328313 3.789704 3.525093 21 C 3.412614 3.199639 2.841884 4.483101 4.058586 22 H 2.809496 3.327878 2.792011 3.789365 4.337477 23 H 4.409347 4.277826 3.890057 5.453089 5.087355 6 7 8 9 10 6 H 0.000000 7 H 3.948255 0.000000 8 O 2.082105 2.072162 0.000000 9 O 3.247120 2.072163 2.297049 0.000000 10 C 3.483398 4.898676 4.346704 3.957468 0.000000 11 C 2.886686 4.898692 3.957659 4.346829 1.407052 12 C 2.519368 3.921549 2.995788 3.903922 2.399918 13 C 3.703541 3.921431 3.903571 2.995191 1.386065 14 H 4.086653 5.835130 5.210338 4.629443 1.088258 15 H 3.158862 5.835178 4.629689 5.210630 2.164670 16 H 2.612393 4.361670 3.148435 4.597354 3.384893 17 H 4.474779 4.361543 4.596846 3.147619 2.140714 18 C 4.058479 3.085074 3.584457 3.044191 2.516859 19 H 5.087108 3.927148 4.638519 4.033363 2.987839 20 H 4.337782 2.341445 3.397728 2.472310 3.384193 21 C 3.501505 3.084869 3.044478 3.584192 2.920197 22 H 3.524949 2.340903 2.472292 3.397112 3.844229 23 H 4.439561 3.926624 4.033583 4.638139 3.484711 11 12 13 14 15 11 C 0.000000 12 C 1.386051 0.000000 13 C 2.399896 2.727970 0.000000 14 H 2.164668 3.378604 2.150898 0.000000 15 H 1.088259 2.150873 3.378594 2.488526 0.000000 16 H 2.140716 1.089017 3.809805 4.272202 2.468374 17 H 3.384875 3.809819 1.089017 2.468391 4.272202 18 C 2.920111 2.558313 1.514630 3.490177 4.007362 19 H 3.484191 3.276725 2.123391 3.843660 4.522728 20 H 3.844384 3.326248 2.148075 4.287280 4.925867 21 C 2.516924 1.514619 2.558319 4.007452 3.490234 22 H 3.384099 2.148020 3.325967 4.925683 4.287199 23 H 2.988269 2.123437 3.277072 4.523317 3.844075 16 17 18 19 20 16 H 0.000000 17 H 4.885944 0.000000 18 C 3.538668 2.215525 0.000000 19 H 4.219092 2.577871 1.098851 0.000000 20 H 4.213151 2.489768 1.095639 1.748387 0.000000 21 C 2.215520 3.538655 1.558263 2.183048 2.209997 22 H 2.489796 4.212837 2.210020 2.907890 2.363986 23 H 2.577804 4.219402 2.183043 2.283448 2.907556 21 22 23 21 C 0.000000 22 H 1.095640 0.000000 23 H 1.098853 1.748363 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 -2.394247 -0.000236 0.407476 2 6 0 -0.747736 0.694078 -0.982648 3 6 0 -0.747753 -0.693660 -0.983073 4 1 0 -3.473788 -0.000185 0.203895 5 1 0 -0.493800 1.351786 -1.796768 6 1 0 -0.493427 -1.350961 -1.797395 7 1 0 -2.213037 -0.000597 1.490185 8 8 0 -1.792473 -1.148579 -0.182873 9 8 0 -1.792488 1.148470 -0.182132 10 6 0 2.103450 0.703715 -0.716376 11 6 0 2.103697 -0.703338 -0.716429 12 6 0 1.183749 -1.364014 0.082533 13 6 0 1.183188 1.363956 0.082608 14 1 0 2.647937 1.244575 -1.487939 15 1 0 2.648424 -1.243951 -1.487998 16 1 0 1.072602 -2.443011 -0.014259 17 1 0 1.071707 2.442933 -0.014035 18 6 0 0.771032 0.778975 1.417535 19 1 0 1.481786 1.141508 2.173097 20 1 0 -0.204305 1.181784 1.712302 21 6 0 0.771047 -0.779288 1.417389 22 1 0 -0.204406 -1.182202 1.711630 23 1 0 1.481438 -1.141940 2.173238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097831 1.0248525 0.9594280 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1246508858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000112 -0.005302 0.000046 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488544935 A.U. after 13 cycles NFock= 13 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 -0.000132056 -0.000001234 -0.000642872 2 6 0.000541790 0.001382216 0.001114241 3 6 0.000538130 -0.001387310 0.001117402 4 1 -0.000050476 -0.000000748 0.000218505 5 1 -0.000290068 -0.000361115 -0.000559787 6 1 -0.000292091 0.000359557 -0.000554459 7 1 -0.000257150 0.000000522 0.000350444 8 8 -0.001359718 0.000040530 -0.000358992 9 8 -0.001363847 -0.000039992 -0.000360811 10 6 0.001329388 -0.000252432 -0.000007700 11 6 0.001320291 0.000252534 0.000001859 12 6 -0.000995641 -0.000057528 -0.000519205 13 6 -0.001000081 0.000066666 -0.000513493 14 1 0.000001769 -0.000009021 -0.000053251 15 1 0.000001012 0.000008969 -0.000054059 16 1 0.000300192 -0.000082308 0.000330927 17 1 0.000305104 0.000083470 0.000336331 18 6 0.000474178 -0.000039717 0.000453416 19 1 -0.000006767 -0.000012469 0.000042939 20 1 0.000234335 0.000223966 -0.000417380 21 6 0.000473946 0.000037455 0.000448758 22 1 0.000232890 -0.000223346 -0.000414728 23 1 -0.000005131 0.000011333 0.000041914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387310 RMS 0.000546587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020481 RMS 0.000250270 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 --- -0.04111 0.00053 0.00057 0.00208 0.00369 Eigenvalues --- 0.00737 0.01368 0.01421 0.01492 0.01527 Eigenvalues --- 0.01783 0.01977 0.02291 0.02353 0.02510 Eigenvalues --- 0.02903 0.03108 0.03311 0.03320 0.03727 Eigenvalues --- 0.04128 0.04286 0.04728 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05474 0.06222 0.06463 Eigenvalues --- 0.08234 0.08347 0.08869 0.09355 0.11189 Eigenvalues --- 0.11771 0.12153 0.12715 0.15486 0.16231 Eigenvalues --- 0.16913 0.18889 0.23045 0.23906 0.25522 Eigenvalues --- 0.26041 0.27577 0.28250 0.29816 0.30384 Eigenvalues --- 0.30983 0.32068 0.33291 0.33976 0.35157 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40716 0.40989 0.43210 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55822 0.55798 -0.18002 0.17999 0.14547 D35 R5 D19 D15 D62 1 -0.14539 -0.13253 0.11199 -0.11193 0.10530 RFO step: Lambda0=3.165105835D-06 Lambda=-2.27282847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00866594 RMS(Int)= 0.00007937 Iteration 2 RMS(Cart)= 0.00007122 RMS(Int)= 0.00004508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R2 2.07448 0.00027 0.00000 0.00178 0.00181 2.07630 R3 2.69200 -0.00013 0.00000 0.00078 0.00075 2.69275 R4 2.69197 -0.00013 0.00000 0.00085 0.00081 2.69278 R5 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R6 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R7 2.63127 0.00053 0.00000 0.00097 0.00104 2.63231 R8 4.35539 0.00065 0.00000 0.02457 0.02459 4.37998 R9 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R10 2.63121 0.00053 0.00000 0.00112 0.00119 2.63240 R11 4.35687 0.00064 0.00000 0.02263 0.02265 4.37952 R12 4.42469 0.00052 0.00000 -0.00151 -0.00153 4.42316 R13 4.42367 0.00052 0.00000 -0.00058 -0.00060 4.42307 R14 2.65894 -0.00008 0.00000 0.00191 0.00190 2.66084 R15 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R16 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R17 2.61926 0.00101 0.00000 0.00050 0.00049 2.61975 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R20 2.86221 0.00009 0.00000 0.00077 0.00074 2.86295 R21 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R22 2.86224 0.00009 0.00000 0.00071 0.00068 2.86291 R23 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R24 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R25 2.94469 -0.00003 0.00000 0.00035 0.00031 2.94500 R26 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R27 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 A1 1.92302 0.00018 0.00000 -0.00307 -0.00314 1.91988 A2 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A3 1.91598 -0.00005 0.00000 -0.00024 -0.00021 1.91577 A4 1.91636 -0.00023 0.00000 0.00266 0.00277 1.91914 A5 1.91639 -0.00023 0.00000 0.00261 0.00273 1.91912 A6 1.87555 0.00038 0.00000 -0.00169 -0.00193 1.87362 A7 2.22746 -0.00024 0.00000 -0.00789 -0.00789 2.21957 A8 1.90340 -0.00017 0.00000 -0.00074 -0.00085 1.90255 A9 1.86586 -0.00010 0.00000 -0.00162 -0.00163 1.86423 A10 1.99569 0.00010 0.00000 -0.00071 -0.00077 1.99492 A11 1.54514 0.00016 0.00000 -0.00027 -0.00031 1.54483 A12 1.84216 0.00054 0.00000 0.01960 0.01964 1.86179 A13 2.22756 -0.00024 0.00000 -0.00813 -0.00813 2.21943 A14 1.90345 -0.00017 0.00000 -0.00088 -0.00100 1.90245 A15 1.86565 -0.00010 0.00000 -0.00128 -0.00128 1.86437 A16 1.99580 0.00010 0.00000 -0.00090 -0.00097 1.99484 A17 1.54497 0.00016 0.00000 0.00021 0.00017 1.54514 A18 1.84208 0.00054 0.00000 0.01973 0.01977 1.86185 A19 1.80803 0.00013 0.00000 0.01462 0.01458 1.82260 A20 1.80813 0.00013 0.00000 0.01458 0.01453 1.82266 A21 1.05847 -0.00018 0.00000 0.00289 0.00288 1.06135 A22 1.86685 -0.00004 0.00000 -0.00115 -0.00138 1.86547 A23 1.86686 -0.00004 0.00000 -0.00118 -0.00141 1.86545 A24 2.06744 -0.00011 0.00000 0.00033 0.00033 2.06777 A25 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A26 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A27 2.06749 -0.00010 0.00000 0.00022 0.00022 2.06771 A28 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A29 2.09916 0.00007 0.00000 0.00011 0.00011 2.09927 A30 1.72240 0.00058 0.00000 0.00460 0.00461 1.72702 A31 1.73301 0.00002 0.00000 0.00635 0.00635 1.73935 A32 1.63766 -0.00025 0.00000 -0.00346 -0.00348 1.63418 A33 2.08149 -0.00005 0.00000 -0.00071 -0.00075 2.08074 A34 2.10000 -0.00011 0.00000 -0.00069 -0.00070 2.09931 A35 2.01864 0.00000 0.00000 -0.00188 -0.00187 2.01677 A36 1.72275 0.00058 0.00000 0.00415 0.00417 1.72692 A37 1.73269 0.00002 0.00000 0.00651 0.00650 1.73919 A38 1.63797 -0.00025 0.00000 -0.00388 -0.00389 1.63408 A39 2.08147 -0.00005 0.00000 -0.00065 -0.00069 2.08078 A40 2.09988 -0.00011 0.00000 -0.00050 -0.00050 2.09938 A41 2.01863 0.00000 0.00000 -0.00182 -0.00181 2.01683 A42 1.87820 -0.00003 0.00000 0.00167 0.00168 1.87988 A43 1.91491 0.00000 0.00000 -0.00501 -0.00504 1.90987 A44 1.96723 0.00007 0.00000 0.00051 0.00051 1.96775 A45 1.84368 0.00003 0.00000 0.00024 0.00025 1.84393 A46 1.90708 0.00000 0.00000 0.00005 0.00004 1.90711 A47 1.94731 -0.00006 0.00000 0.00256 0.00256 1.94987 A48 2.15619 0.00021 0.00000 -0.00142 -0.00145 2.15474 A49 1.96724 0.00007 0.00000 0.00052 0.00052 1.96776 A50 1.91485 0.00000 0.00000 -0.00497 -0.00500 1.90985 A51 1.87827 -0.00003 0.00000 0.00157 0.00158 1.87985 A52 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94987 A53 1.90707 0.00000 0.00000 0.00006 0.00005 1.90712 A54 1.84364 0.00003 0.00000 0.00030 0.00032 1.84396 A55 2.15664 0.00021 0.00000 -0.00186 -0.00189 2.15475 D1 -2.59527 -0.00007 0.00000 0.00356 0.00363 -2.59165 D2 2.59556 0.00007 0.00000 -0.00374 -0.00381 2.59175 D3 1.57558 0.00002 0.00000 0.00406 0.00406 1.57964 D4 0.48322 0.00017 0.00000 -0.00323 -0.00338 0.47984 D5 -0.48289 -0.00017 0.00000 0.00297 0.00311 -0.47978 D6 -1.57525 -0.00002 0.00000 -0.00433 -0.00433 -1.57958 D7 2.20329 0.00039 0.00000 0.03775 0.03770 2.24099 D8 -1.96331 0.00043 0.00000 0.03551 0.03547 -1.92784 D9 0.12034 0.00025 0.00000 0.03916 0.03918 0.15952 D10 -2.20328 -0.00039 0.00000 -0.03771 -0.03765 -2.24093 D11 1.96330 -0.00043 0.00000 -0.03541 -0.03537 1.92793 D12 -0.12034 -0.00026 0.00000 -0.03908 -0.03911 -0.15945 D13 0.00052 0.00000 0.00000 -0.00097 -0.00096 -0.00044 D14 -2.52678 0.00051 0.00000 0.01630 0.01630 -2.51049 D15 1.77275 0.00001 0.00000 -0.00557 -0.00558 1.76717 D16 2.52731 -0.00051 0.00000 -0.01714 -0.01714 2.51017 D17 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D18 -1.98365 -0.00050 0.00000 -0.02175 -0.02176 -2.00541 D19 -1.77205 -0.00001 0.00000 0.00447 0.00448 -1.76757 D20 1.98382 0.00049 0.00000 0.02173 0.02174 2.00557 D21 0.00017 0.00000 0.00000 -0.00014 -0.00014 0.00003 D22 0.07521 0.00014 0.00000 0.02435 0.02436 0.09956 D23 2.69155 -0.00041 0.00000 0.00773 0.00769 2.69924 D24 -1.92403 0.00006 0.00000 0.01663 0.01657 -1.90746 D25 0.98798 -0.00011 0.00000 -0.00169 -0.00169 0.98629 D26 3.11269 0.00001 0.00000 0.00065 0.00067 3.11335 D27 -1.13211 -0.00004 0.00000 -0.00103 -0.00102 -1.13314 D28 -1.26497 0.00010 0.00000 0.00718 0.00718 -1.25779 D29 0.85974 0.00023 0.00000 0.00951 0.00954 0.86928 D30 2.89813 0.00018 0.00000 0.00783 0.00785 2.90597 D31 3.01300 -0.00010 0.00000 0.00602 0.00600 3.01901 D32 -1.14547 0.00002 0.00000 0.00835 0.00836 -1.13711 D33 0.89291 -0.00003 0.00000 0.00667 0.00667 0.89958 D34 -0.07521 -0.00013 0.00000 -0.02454 -0.02455 -0.09976 D35 -2.69200 0.00041 0.00000 -0.00697 -0.00694 -2.69893 D36 1.92378 -0.00006 0.00000 -0.01642 -0.01637 1.90741 D37 -0.98824 0.00012 0.00000 0.00188 0.00189 -0.98635 D38 -3.11296 -0.00001 0.00000 -0.00048 -0.00050 -3.11346 D39 1.13185 0.00004 0.00000 0.00120 0.00119 1.13304 D40 1.26471 -0.00010 0.00000 -0.00699 -0.00699 1.25772 D41 -0.86002 -0.00023 0.00000 -0.00935 -0.00937 -0.86939 D42 -2.89839 -0.00018 0.00000 -0.00767 -0.00768 -2.90607 D43 -3.01320 0.00010 0.00000 -0.00587 -0.00586 -3.01906 D44 1.14526 -0.00002 0.00000 -0.00823 -0.00824 1.13702 D45 -0.89311 0.00003 0.00000 -0.00656 -0.00655 -0.89967 D46 -1.25952 -0.00019 0.00000 -0.01670 -0.01671 -1.27623 D47 0.45328 -0.00014 0.00000 -0.00713 -0.00711 0.44618 D48 1.25955 0.00019 0.00000 0.01650 0.01651 1.27607 D49 -0.45308 0.00014 0.00000 0.00686 0.00683 -0.44625 D50 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D51 2.90049 -0.00009 0.00000 -0.00118 -0.00118 2.89931 D52 -2.90048 0.00009 0.00000 0.00134 0.00134 -2.89914 D53 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00004 D54 -1.14034 0.00022 0.00000 0.00137 0.00138 -1.13897 D55 -2.98734 -0.00015 0.00000 -0.00876 -0.00876 -2.99610 D56 0.59946 0.00025 0.00000 -0.00079 -0.00079 0.59867 D57 1.75889 0.00012 0.00000 0.00011 0.00012 1.75900 D58 -0.08811 -0.00025 0.00000 -0.01002 -0.01002 -0.09813 D59 -2.78450 0.00015 0.00000 -0.00204 -0.00205 -2.78655 D60 1.14009 -0.00022 0.00000 -0.00118 -0.00119 1.13890 D61 2.98725 0.00015 0.00000 0.00903 0.00902 2.99627 D62 -0.59916 -0.00025 0.00000 0.00025 0.00026 -0.59890 D63 -1.75927 -0.00012 0.00000 0.00030 0.00029 -1.75898 D64 0.08789 0.00025 0.00000 0.01051 0.01050 0.09840 D65 2.78467 -0.00015 0.00000 0.00173 0.00174 2.78641 D66 -1.21973 -0.00022 0.00000 -0.00313 -0.00315 -1.22287 D67 0.96176 -0.00025 0.00000 -0.00325 -0.00326 0.95849 D68 2.95952 -0.00023 0.00000 -0.00459 -0.00460 2.95492 D69 0.56726 0.00029 0.00000 0.00001 0.00000 0.56727 D70 2.74875 0.00025 0.00000 -0.00010 -0.00011 2.74863 D71 -1.53667 0.00027 0.00000 -0.00145 -0.00145 -1.53812 D72 -3.00388 -0.00011 0.00000 -0.00819 -0.00819 -3.01207 D73 -0.82239 -0.00014 0.00000 -0.00830 -0.00831 -0.83070 D74 1.17537 -0.00013 0.00000 -0.00965 -0.00964 1.16572 D75 -2.95966 0.00023 0.00000 0.00479 0.00480 -2.95486 D76 -0.96186 0.00025 0.00000 0.00340 0.00342 -0.95844 D77 1.21962 0.00022 0.00000 0.00330 0.00331 1.22293 D78 1.53596 -0.00027 0.00000 0.00239 0.00239 1.53835 D79 -2.74943 -0.00025 0.00000 0.00100 0.00101 -2.74842 D80 -0.56794 -0.00029 0.00000 0.00089 0.00090 -0.56705 D81 -1.17571 0.00013 0.00000 0.00982 0.00982 -1.16589 D82 0.82209 0.00015 0.00000 0.00843 0.00844 0.83053 D83 3.00358 0.00011 0.00000 0.00833 0.00833 3.01190 D84 1.77417 0.00016 0.00000 0.00543 0.00539 1.77956 D85 -2.48921 0.00013 0.00000 0.00508 0.00505 -2.48416 D86 -0.41876 0.00011 0.00000 0.00665 0.00662 -0.41214 D87 0.00040 0.00000 0.00000 -0.00051 -0.00051 -0.00010 D88 -2.16325 0.00000 0.00000 0.00373 0.00376 -2.15949 D89 2.08776 0.00000 0.00000 0.00184 0.00185 2.08961 D90 -2.08686 0.00000 0.00000 -0.00296 -0.00298 -2.08984 D91 2.03267 0.00000 0.00000 0.00128 0.00129 2.03396 D92 0.00049 0.00000 0.00000 -0.00062 -0.00062 -0.00012 D93 2.16411 0.00000 0.00000 -0.00479 -0.00481 2.15930 D94 0.00046 0.00000 0.00000 -0.00055 -0.00055 -0.00009 D95 -2.03172 0.00000 0.00000 -0.00244 -0.00245 -2.03417 D96 -1.77465 -0.00016 0.00000 -0.00479 -0.00475 -1.77940 D97 0.41826 -0.00011 0.00000 -0.00599 -0.00596 0.41230 D98 2.48869 -0.00013 0.00000 -0.00438 -0.00436 2.48434 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043864 0.001800 NO RMS Displacement 0.008652 0.001200 NO Predicted change in Energy=-1.140161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883941 0.454496 -0.019952 2 6 0 -0.197180 1.149909 -1.359707 3 6 0 -0.196739 -0.238917 -1.360260 4 1 0 -2.961545 0.454335 -0.231096 5 1 0 0.081977 1.801214 -2.171108 6 1 0 0.082507 -0.889287 -2.172398 7 1 0 -1.713671 0.454077 1.065503 8 8 0 -1.277500 -0.693134 -0.607861 9 8 0 -1.278065 1.602951 -0.606864 10 6 0 2.661861 1.160088 -1.014888 11 6 0 2.662217 -0.247970 -1.015458 12 6 0 1.719913 -0.909398 -0.243164 13 6 0 1.719369 1.820473 -0.241976 14 1 0 3.227245 1.700691 -1.771537 15 1 0 3.227897 -0.787683 -1.772515 16 1 0 1.618259 -1.989558 -0.338023 17 1 0 1.617065 2.900635 -0.336079 18 6 0 1.269184 1.234106 1.080407 19 1 0 1.955982 1.596612 1.857919 20 1 0 0.285666 1.639160 1.342644 21 6 0 1.269571 -0.324322 1.079762 22 1 0 0.286282 -0.730078 1.341749 23 1 0 1.956642 -0.687134 1.856886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263560 0.000000 3 C 2.263602 1.388826 0.000000 4 H 1.098095 3.065828 3.065903 0.000000 5 H 3.210289 1.077265 2.212983 3.852370 0.000000 6 H 3.210248 2.212919 1.077278 3.852301 2.690501 7 H 1.098729 2.943734 2.943747 1.799544 3.938881 8 O 1.424943 2.264767 1.393004 2.072353 3.242482 9 O 1.424957 1.392958 2.264806 2.072348 2.082278 10 C 4.706599 2.879777 3.201264 5.721461 2.898912 11 C 4.706595 3.201362 2.879687 5.721464 3.491750 12 C 3.859766 3.026988 2.317543 4.876060 3.707725 13 C 3.859926 2.317787 3.027064 4.876208 2.530410 14 H 5.544842 3.492800 3.956627 6.498268 3.172140 15 H 5.544851 3.956744 3.492740 6.498290 4.093664 16 H 4.282519 3.767746 2.721016 5.192172 4.482223 17 H 4.282590 2.721092 3.767708 5.192213 2.632974 18 C 3.429399 2.848064 3.205555 4.497461 3.507624 19 H 4.424459 3.897277 4.284863 5.463594 4.448238 20 H 2.822640 2.788406 3.326497 3.798006 3.523380 21 C 3.429368 3.205577 2.847993 4.497444 4.061582 22 H 2.822643 3.326552 2.788441 3.798034 4.334669 23 H 4.424468 4.284873 3.897175 5.463623 5.092247 6 7 8 9 10 6 H 0.000000 7 H 3.938893 0.000000 8 O 2.082274 2.075208 0.000000 9 O 3.242422 2.075205 2.296085 0.000000 10 C 3.491823 4.896096 4.372489 3.985678 0.000000 11 C 2.899086 4.896086 3.985683 4.372491 1.408057 12 C 2.530503 3.919333 3.027252 3.928365 2.401165 13 C 3.707916 3.919477 3.928525 3.027387 1.386287 14 H 4.093660 5.832280 5.232329 4.654442 1.088314 15 H 3.172335 5.832273 4.654456 5.232358 2.165227 16 H 2.633261 4.363828 3.184171 4.622455 3.386373 17 H 4.482236 4.363930 4.622505 3.184193 2.140534 18 C 4.061741 3.083195 3.612493 3.077566 2.517000 19 H 5.092451 3.924240 4.666735 4.066234 2.990291 20 H 4.334725 2.340636 3.418707 2.499430 3.381386 21 C 3.507827 3.083154 3.077607 3.612415 2.920531 22 H 3.523649 2.340587 2.499552 3.418670 3.843155 23 H 4.448412 3.924263 4.066286 4.666678 3.486638 11 12 13 14 15 11 C 0.000000 12 C 1.386312 0.000000 13 C 2.401185 2.729871 0.000000 14 H 2.165223 3.379428 2.151184 0.000000 15 H 1.088311 2.151220 3.379450 2.488374 0.000000 16 H 2.140536 1.089072 3.812582 4.273375 2.468442 17 H 3.386386 3.812554 1.089070 2.468417 4.273386 18 C 2.920572 2.559220 1.514989 3.490743 4.007912 19 H 3.486767 3.278775 2.125008 3.847063 4.525781 20 H 3.843163 3.326711 2.144621 4.284250 4.924481 21 C 2.516990 1.515010 2.559190 4.007876 3.490735 22 H 3.381408 2.144622 3.326745 4.924475 4.284281 23 H 2.990160 2.125006 3.278660 4.525659 3.846915 16 17 18 19 20 16 H 0.000000 17 H 4.890194 0.000000 18 C 3.539182 2.214673 0.000000 19 H 4.218630 2.574679 1.098921 0.000000 20 H 4.215216 2.486374 1.095511 1.748506 0.000000 21 C 2.214658 3.539168 1.558429 2.183273 2.211886 22 H 2.486381 4.215231 2.211880 2.909951 2.369239 23 H 2.574575 4.218590 2.183273 2.283747 2.910026 21 22 23 21 C 0.000000 22 H 1.095505 0.000000 23 H 1.098917 1.748517 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 -2.400293 0.000050 0.420205 2 6 0 -0.758217 0.694316 -0.974530 3 6 0 -0.758145 -0.694510 -0.974367 4 1 0 -3.484244 0.000071 0.244527 5 1 0 -0.505665 1.345127 -1.794995 6 1 0 -0.505857 -1.345375 -1.794887 7 1 0 -2.194505 0.000147 1.499490 8 8 0 -1.813755 -1.148047 -0.186679 9 8 0 -1.813708 1.148039 -0.186871 10 6 0 2.110600 0.703903 -0.723697 11 6 0 2.110581 -0.704155 -0.723537 12 6 0 1.193954 -1.364930 0.079602 13 6 0 1.194138 1.364941 0.079372 14 1 0 2.650993 1.243962 -1.498770 15 1 0 2.650985 -1.244412 -1.498462 16 1 0 1.088970 -2.445111 -0.011304 17 1 0 1.089075 2.445083 -0.011892 18 6 0 0.787430 0.779380 1.416120 19 1 0 1.499457 1.142103 2.170492 20 1 0 -0.186853 1.184835 1.710269 21 6 0 0.787402 -0.779049 1.416282 22 1 0 -0.186865 -1.184404 1.710599 23 1 0 1.499506 -1.141644 2.170638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093503 1.0139454 0.9497355 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6368495883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000129 -0.002120 0.000037 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665542 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091174 -0.000001005 -0.000608097 2 6 -0.000272759 -0.000244843 0.000055659 3 6 -0.000299172 0.000245778 0.000049006 4 1 0.000071540 -0.000001006 -0.000029089 5 1 0.000047618 0.000005615 0.000042586 6 1 0.000056114 -0.000006656 0.000050188 7 1 0.000198348 0.000000602 -0.000114015 8 8 -0.000162178 0.000158012 0.000216006 9 8 -0.000167205 -0.000159836 0.000213957 10 6 -0.000034171 0.000064382 0.000006447 11 6 -0.000049595 -0.000064966 0.000009063 12 6 0.000366246 0.000048636 -0.000023858 13 6 0.000348605 -0.000042830 -0.000030304 14 1 0.000016221 0.000006966 0.000025079 15 1 0.000015056 -0.000007413 0.000023801 16 1 -0.000038318 0.000006704 0.000009096 17 1 -0.000030571 -0.000005426 0.000014647 18 6 -0.000000462 -0.000015614 0.000020697 19 1 0.000024214 -0.000003517 -0.000049254 20 1 -0.000009197 -0.000090743 0.000075522 21 6 -0.000001270 0.000014226 0.000012643 22 1 -0.000011810 0.000089984 0.000078872 23 1 0.000023920 0.000002948 -0.000048652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608097 RMS 0.000134418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326750 RMS 0.000062555 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 --- -0.04201 0.00053 0.00118 0.00208 0.00369 Eigenvalues --- 0.00707 0.01368 0.01399 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02509 Eigenvalues --- 0.02905 0.03108 0.03306 0.03320 0.03727 Eigenvalues --- 0.04103 0.04285 0.04727 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05488 0.06210 0.06462 Eigenvalues --- 0.08229 0.08326 0.08867 0.09323 0.11183 Eigenvalues --- 0.11769 0.12149 0.12712 0.15479 0.16223 Eigenvalues --- 0.16905 0.18876 0.22984 0.23903 0.25515 Eigenvalues --- 0.26023 0.27571 0.28223 0.29812 0.30384 Eigenvalues --- 0.30982 0.32065 0.33284 0.33970 0.35157 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40714 0.40981 0.43210 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56376 0.56288 -0.17318 0.17293 0.14716 D35 R5 D15 D19 D56 1 -0.14691 -0.13289 -0.11392 0.11368 -0.10522 RFO step: Lambda0=2.432024344D-06 Lambda=-8.07028336D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187270 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R3 2.69275 -0.00033 0.00000 -0.00109 -0.00109 2.69166 R4 2.69278 -0.00033 0.00000 -0.00118 -0.00118 2.69160 R5 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R6 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03579 R7 2.63231 -0.00001 0.00000 -0.00003 -0.00003 2.63228 R8 4.37998 0.00024 0.00000 -0.00363 -0.00363 4.37636 R9 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R10 2.63240 -0.00001 0.00000 -0.00031 -0.00031 2.63209 R11 4.37952 0.00024 0.00000 -0.00121 -0.00121 4.37831 R12 4.42316 0.00003 0.00000 0.01162 0.01162 4.43478 R13 4.42307 0.00003 0.00000 0.01181 0.01181 4.43488 R14 2.66084 0.00001 0.00000 -0.00051 -0.00051 2.66034 R15 2.61970 -0.00006 0.00000 0.00051 0.00051 2.62021 R16 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R17 2.61975 -0.00007 0.00000 0.00035 0.00035 2.62010 R18 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R19 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R20 2.86295 -0.00004 0.00000 0.00021 0.00021 2.86317 R21 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R22 2.86291 -0.00003 0.00000 0.00033 0.00033 2.86325 R23 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R24 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R25 2.94500 -0.00014 0.00000 -0.00044 -0.00044 2.94456 R26 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R27 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 A1 1.91988 0.00011 0.00000 0.00080 0.00080 1.92068 A2 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91614 A3 1.91577 -0.00001 0.00000 0.00042 0.00042 1.91619 A4 1.91914 -0.00013 0.00000 -0.00117 -0.00117 1.91796 A5 1.91912 -0.00013 0.00000 -0.00109 -0.00109 1.91802 A6 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A7 2.21957 0.00003 0.00000 -0.00125 -0.00125 2.21832 A8 1.90255 -0.00002 0.00000 -0.00041 -0.00041 1.90214 A9 1.86423 -0.00001 0.00000 0.00024 0.00024 1.86447 A10 1.99492 -0.00001 0.00000 -0.00028 -0.00029 1.99463 A11 1.54483 -0.00007 0.00000 0.00015 0.00015 1.54498 A12 1.86179 0.00011 0.00000 0.00306 0.00306 1.86486 A13 2.21943 0.00003 0.00000 -0.00080 -0.00080 2.21863 A14 1.90245 -0.00002 0.00000 -0.00012 -0.00012 1.90233 A15 1.86437 -0.00002 0.00000 -0.00033 -0.00033 1.86404 A16 1.99484 -0.00001 0.00000 -0.00001 -0.00001 1.99483 A17 1.54514 -0.00008 0.00000 -0.00076 -0.00076 1.54438 A18 1.86185 0.00011 0.00000 0.00292 0.00292 1.86477 A19 1.82260 0.00011 0.00000 0.00113 0.00113 1.82373 A20 1.82266 0.00011 0.00000 0.00099 0.00099 1.82365 A21 1.06135 -0.00005 0.00000 -0.00405 -0.00404 1.05731 A22 1.86547 -0.00006 0.00000 -0.00004 -0.00003 1.86544 A23 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86547 A24 2.06777 -0.00002 0.00000 -0.00032 -0.00032 2.06745 A25 2.09015 0.00002 0.00000 0.00031 0.00031 2.09046 A26 2.09925 0.00001 0.00000 0.00013 0.00013 2.09937 A27 2.06771 -0.00002 0.00000 -0.00012 -0.00012 2.06759 A28 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A29 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A30 1.72702 0.00007 0.00000 0.00021 0.00021 1.72723 A31 1.73935 -0.00002 0.00000 0.00042 0.00042 1.73977 A32 1.63418 -0.00006 0.00000 0.00058 0.00058 1.63476 A33 2.08074 -0.00001 0.00000 0.00000 0.00000 2.08075 A34 2.09931 0.00002 0.00000 -0.00019 -0.00019 2.09912 A35 2.01677 -0.00001 0.00000 -0.00034 -0.00034 2.01643 A36 1.72692 0.00007 0.00000 0.00069 0.00069 1.72761 A37 1.73919 -0.00002 0.00000 0.00055 0.00055 1.73974 A38 1.63408 -0.00007 0.00000 0.00110 0.00110 1.63518 A39 2.08078 -0.00001 0.00000 -0.00010 -0.00010 2.08068 A40 2.09938 0.00002 0.00000 -0.00045 -0.00045 2.09893 A41 2.01683 -0.00001 0.00000 -0.00048 -0.00048 2.01634 A42 1.87988 -0.00001 0.00000 -0.00025 -0.00025 1.87963 A43 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A44 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A45 1.84393 0.00003 0.00000 0.00041 0.00041 1.84434 A46 1.90711 -0.00001 0.00000 0.00028 0.00028 1.90740 A47 1.94987 -0.00001 0.00000 -0.00083 -0.00084 1.94903 A48 2.15474 0.00002 0.00000 0.00106 0.00105 2.15579 A49 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96758 A50 1.90985 0.00000 0.00000 0.00062 0.00062 1.91047 A51 1.87985 -0.00001 0.00000 -0.00016 -0.00016 1.87969 A52 1.94987 -0.00001 0.00000 -0.00082 -0.00082 1.94905 A53 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A54 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A55 2.15475 0.00002 0.00000 0.00110 0.00109 2.15585 D1 -2.59165 -0.00001 0.00000 -0.00204 -0.00203 -2.59368 D2 2.59175 0.00001 0.00000 0.00186 0.00186 2.59360 D3 1.57964 0.00002 0.00000 -0.00223 -0.00222 1.57741 D4 0.47984 0.00003 0.00000 0.00167 0.00167 0.48151 D5 -0.47978 -0.00003 0.00000 -0.00170 -0.00170 -0.48148 D6 -1.57958 -0.00002 0.00000 0.00219 0.00219 -1.57739 D7 2.24099 0.00002 0.00000 0.00025 0.00025 2.24123 D8 -1.92784 0.00007 0.00000 0.00071 0.00072 -1.92713 D9 0.15952 -0.00006 0.00000 -0.00086 -0.00086 0.15867 D10 -2.24093 -0.00002 0.00000 -0.00043 -0.00043 -2.24136 D11 1.92793 -0.00007 0.00000 -0.00100 -0.00100 1.92693 D12 -0.15945 0.00006 0.00000 0.00062 0.00063 -0.15882 D13 -0.00044 0.00000 0.00000 0.00142 0.00142 0.00098 D14 -2.51049 0.00001 0.00000 0.00294 0.00294 -2.50754 D15 1.76717 -0.00010 0.00000 -0.00024 -0.00024 1.76693 D16 2.51017 -0.00001 0.00000 -0.00190 -0.00190 2.50827 D17 0.00012 0.00000 0.00000 -0.00038 -0.00038 -0.00026 D18 -2.00541 -0.00011 0.00000 -0.00356 -0.00356 -2.00897 D19 -1.76757 0.00010 0.00000 0.00160 0.00160 -1.76597 D20 2.00557 0.00011 0.00000 0.00312 0.00312 2.00869 D21 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D22 0.09956 -0.00005 0.00000 -0.00021 -0.00021 0.09935 D23 2.69924 -0.00005 0.00000 -0.00345 -0.00345 2.69580 D24 -1.90746 -0.00008 0.00000 -0.00188 -0.00189 -1.90934 D25 0.98629 0.00000 0.00000 0.00013 0.00013 0.98642 D26 3.11335 0.00001 0.00000 0.00039 0.00039 3.11375 D27 -1.13314 -0.00002 0.00000 0.00023 0.00023 -1.13290 D28 -1.25779 0.00000 0.00000 0.00136 0.00136 -1.25643 D29 0.86928 0.00001 0.00000 0.00162 0.00162 0.87090 D30 2.90597 -0.00002 0.00000 0.00146 0.00146 2.90743 D31 3.01901 0.00002 0.00000 0.00127 0.00127 3.02028 D32 -1.13711 0.00003 0.00000 0.00153 0.00153 -1.13558 D33 0.89958 0.00000 0.00000 0.00137 0.00137 0.90096 D34 -0.09976 0.00005 0.00000 0.00082 0.00082 -0.09894 D35 -2.69893 0.00004 0.00000 0.00244 0.00244 -2.69650 D36 1.90741 0.00008 0.00000 0.00189 0.00189 1.90930 D37 -0.98635 0.00000 0.00000 0.00003 0.00003 -0.98632 D38 -3.11346 -0.00001 0.00000 -0.00016 -0.00016 -3.11362 D39 1.13304 0.00003 0.00000 0.00000 0.00000 1.13304 D40 1.25772 0.00000 0.00000 -0.00117 -0.00117 1.25655 D41 -0.86939 -0.00001 0.00000 -0.00136 -0.00136 -0.87075 D42 -2.90607 0.00002 0.00000 -0.00120 -0.00120 -2.90728 D43 -3.01906 -0.00002 0.00000 -0.00110 -0.00110 -3.02016 D44 1.13702 -0.00003 0.00000 -0.00129 -0.00129 1.13574 D45 -0.89967 0.00000 0.00000 -0.00113 -0.00113 -0.90080 D46 -1.27623 -0.00002 0.00000 0.00544 0.00544 -1.27079 D47 0.44618 0.00004 0.00000 0.00528 0.00528 0.45146 D48 1.27607 0.00002 0.00000 -0.00483 -0.00483 1.27123 D49 -0.44625 -0.00004 0.00000 -0.00491 -0.00491 -0.45116 D50 0.00013 0.00000 0.00000 -0.00037 -0.00037 -0.00025 D51 2.89931 0.00001 0.00000 0.00055 0.00055 2.89986 D52 -2.89914 -0.00001 0.00000 -0.00095 -0.00095 -2.90010 D53 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D54 -1.13897 0.00002 0.00000 0.00013 0.00013 -1.13884 D55 -2.99610 0.00000 0.00000 -0.00093 -0.00093 -2.99704 D56 0.59867 -0.00001 0.00000 0.00174 0.00174 0.60041 D57 1.75900 0.00003 0.00000 0.00073 0.00073 1.75974 D58 -0.09813 0.00001 0.00000 -0.00033 -0.00033 -0.09846 D59 -2.78655 0.00000 0.00000 0.00235 0.00235 -2.78420 D60 1.13890 -0.00002 0.00000 -0.00018 -0.00018 1.13872 D61 2.99627 0.00000 0.00000 0.00046 0.00046 2.99673 D62 -0.59890 0.00001 0.00000 -0.00095 -0.00095 -0.59985 D63 -1.75898 -0.00003 0.00000 -0.00114 -0.00114 -1.76012 D64 0.09840 -0.00001 0.00000 -0.00050 -0.00050 0.09789 D65 2.78641 0.00000 0.00000 -0.00191 -0.00191 2.78450 D66 -1.22287 -0.00005 0.00000 0.00022 0.00022 -1.22265 D67 0.95849 -0.00006 0.00000 -0.00051 -0.00052 0.95798 D68 2.95492 -0.00003 0.00000 0.00012 0.00012 2.95504 D69 0.56727 0.00000 0.00000 0.00079 0.00079 0.56806 D70 2.74863 -0.00001 0.00000 0.00005 0.00005 2.74868 D71 -1.53812 0.00002 0.00000 0.00068 0.00068 -1.53744 D72 -3.01207 0.00001 0.00000 -0.00048 -0.00048 -3.01255 D73 -0.83070 0.00000 0.00000 -0.00122 -0.00122 -0.83193 D74 1.16572 0.00003 0.00000 -0.00059 -0.00059 1.16514 D75 -2.95486 0.00003 0.00000 -0.00030 -0.00030 -2.95516 D76 -0.95844 0.00006 0.00000 0.00036 0.00036 -0.95808 D77 1.22293 0.00005 0.00000 -0.00039 -0.00039 1.22254 D78 1.53835 -0.00002 0.00000 -0.00170 -0.00170 1.53665 D79 -2.74842 0.00001 0.00000 -0.00104 -0.00104 -2.74946 D80 -0.56705 0.00000 0.00000 -0.00179 -0.00179 -0.56883 D81 -1.16589 -0.00002 0.00000 0.00079 0.00079 -1.16509 D82 0.83053 0.00001 0.00000 0.00145 0.00145 0.83198 D83 3.01190 -0.00001 0.00000 0.00070 0.00070 3.01261 D84 1.77956 -0.00005 0.00000 -0.00580 -0.00580 1.77376 D85 -2.48416 -0.00004 0.00000 -0.00559 -0.00559 -2.48975 D86 -0.41214 -0.00004 0.00000 -0.00545 -0.00545 -0.41759 D87 -0.00010 0.00000 0.00000 0.00052 0.00052 0.00042 D88 -2.15949 0.00001 0.00000 0.00048 0.00048 -2.15901 D89 2.08961 -0.00001 0.00000 0.00038 0.00038 2.08999 D90 -2.08984 0.00001 0.00000 0.00074 0.00074 -2.08910 D91 2.03396 0.00003 0.00000 0.00070 0.00069 2.03465 D92 -0.00012 0.00000 0.00000 0.00060 0.00060 0.00047 D93 2.15930 -0.00001 0.00000 0.00055 0.00055 2.15985 D94 -0.00009 0.00000 0.00000 0.00051 0.00051 0.00042 D95 -2.03417 -0.00003 0.00000 0.00041 0.00041 -2.03376 D96 -1.77940 0.00005 0.00000 0.00499 0.00499 -1.77441 D97 0.41230 0.00005 0.00000 0.00462 0.00462 0.41692 D98 2.48434 0.00005 0.00000 0.00470 0.00470 2.48904 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009919 0.001800 NO RMS Displacement 0.001872 0.001200 NO Predicted change in Energy=-2.819042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887274 0.454684 -0.022898 2 6 0 -0.197099 1.150193 -1.357447 3 6 0 -0.197039 -0.238997 -1.358177 4 1 0 -2.964333 0.454546 -0.236345 5 1 0 0.081961 1.800468 -2.169748 6 1 0 0.082804 -0.888647 -2.170678 7 1 0 -1.718482 0.454193 1.062710 8 8 0 -1.279545 -0.692805 -0.608349 9 8 0 -1.279989 1.602895 -0.607313 10 6 0 2.661545 1.159991 -1.015694 11 6 0 2.662036 -0.247799 -1.016199 12 6 0 1.720112 -0.909220 -0.243108 13 6 0 1.718859 1.820062 -0.242269 14 1 0 3.226996 1.700900 -1.772051 15 1 0 3.227879 -0.787753 -1.772953 16 1 0 1.618691 -1.989450 -0.337454 17 1 0 1.616844 2.900327 -0.335613 18 6 0 1.271275 1.233870 1.081277 19 1 0 1.959712 1.596684 1.857129 20 1 0 0.287959 1.638069 1.345613 21 6 0 1.271680 -0.324326 1.080677 22 1 0 0.288458 -0.729255 1.344288 23 1 0 1.959946 -0.687369 1.856586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263061 0.000000 3 C 2.262975 1.389190 0.000000 4 H 1.098006 3.065677 3.065522 0.000000 5 H 3.209048 1.077296 2.212670 3.850904 0.000000 6 H 3.209159 2.212817 1.077272 3.851085 2.689115 7 H 1.098651 2.942138 2.942107 1.799913 3.937364 8 O 1.424366 2.264835 1.392840 2.072031 3.241616 9 O 1.424333 1.392943 2.264761 2.072037 2.082101 10 C 4.709018 2.879017 3.200932 5.723245 2.897638 11 C 4.709177 3.200857 2.879468 5.723416 3.490396 12 C 3.862895 3.026323 2.316904 4.878927 3.706466 13 C 3.862198 2.315867 3.025829 4.878212 2.528833 14 H 5.546922 3.492793 3.957083 6.499565 3.171644 15 H 5.547174 3.957115 3.493313 6.499844 4.093060 16 H 4.285384 3.767603 2.720815 5.194944 4.481330 17 H 4.284601 2.719835 3.767116 5.194120 2.632415 18 C 3.435515 2.847894 3.205654 4.503760 3.507801 19 H 4.431474 3.896754 4.284798 5.471136 4.447833 20 H 2.829286 2.789236 3.327022 3.805354 3.525134 21 C 3.435654 3.205615 2.848232 4.503887 4.061459 22 H 2.829261 3.326780 2.789153 3.805317 4.334812 23 H 4.431460 4.284797 3.897219 5.471092 5.091908 6 7 8 9 10 6 H 0.000000 7 H 3.937340 0.000000 8 O 2.082120 2.073814 0.000000 9 O 3.241773 2.073829 2.295700 0.000000 10 C 3.490102 4.899239 4.373896 3.987308 0.000000 11 C 2.897576 4.899346 3.987534 4.373993 1.407790 12 C 2.529175 3.922751 3.029550 3.929882 2.401004 13 C 3.705744 3.922228 3.929241 3.028780 1.386556 14 H 4.092750 5.835058 5.233826 4.656086 1.088299 15 H 3.171729 5.835229 4.656414 5.234004 2.165152 16 H 2.632760 4.366757 3.186603 4.623863 3.386227 17 H 4.480744 4.366151 4.623208 3.185717 2.140719 18 C 4.061127 3.089804 3.615742 3.081634 2.517060 19 H 5.091452 3.932620 4.670452 4.070526 2.989378 20 H 4.334822 2.346786 3.421696 2.504719 3.382046 21 C 3.507591 3.089900 3.081774 3.615869 2.920563 22 H 3.524583 2.346837 2.504546 3.421651 3.843215 23 H 4.447812 3.932459 4.070655 4.670469 3.486398 11 12 13 14 15 11 C 0.000000 12 C 1.386495 0.000000 13 C 2.400958 2.729282 0.000000 14 H 2.165160 3.379511 2.151491 0.000000 15 H 1.088304 2.151405 3.379473 2.488654 0.000000 16 H 2.140704 1.089075 3.812017 4.273570 2.468647 17 H 3.386195 3.812069 1.089079 2.468718 4.273560 18 C 2.920438 2.558961 1.515166 3.490622 4.007728 19 H 3.485884 3.278408 2.124942 3.845493 4.524521 20 H 3.843291 3.326225 2.145218 4.285057 4.924753 21 C 2.517108 1.515123 2.559014 4.007849 3.490657 22 H 3.381947 2.145191 3.325993 4.924655 4.284951 23 H 2.989823 2.124959 3.278799 4.525069 3.845943 16 17 18 19 20 16 H 0.000000 17 H 4.889778 0.000000 18 C 3.538825 2.214515 0.000000 19 H 4.218157 2.573939 1.098875 0.000000 20 H 4.214552 2.487117 1.095519 1.748748 0.000000 21 C 2.214531 3.538842 1.558195 2.183242 2.211083 22 H 2.487140 4.214326 2.211100 2.909655 2.367324 23 H 2.574039 4.218414 2.183238 2.284053 2.909346 21 22 23 21 C 0.000000 22 H 1.095529 0.000000 23 H 1.098883 1.748735 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 -2.403106 -0.000300 0.418884 2 6 0 -0.758422 0.694957 -0.971467 3 6 0 -0.758557 -0.694233 -0.972150 4 1 0 -3.486701 -0.000310 0.241576 5 1 0 -0.506604 1.345173 -1.792670 6 1 0 -0.506124 -1.343942 -1.793533 7 1 0 -2.198103 -0.000778 1.498239 8 8 0 -1.815438 -1.147882 -0.186523 9 8 0 -1.815564 1.147817 -0.185554 10 6 0 2.110053 0.704411 -0.725506 11 6 0 2.110354 -0.703379 -0.725978 12 6 0 1.194729 -1.364659 0.078204 13 6 0 1.193841 1.364623 0.078989 14 1 0 2.649960 1.245226 -1.500370 15 1 0 2.650506 -1.243428 -1.501213 16 1 0 1.090076 -2.444879 -0.012659 17 1 0 1.088895 2.444898 -0.010930 18 6 0 0.790699 0.778527 1.416783 19 1 0 1.504742 1.141280 2.169165 20 1 0 -0.183177 1.182857 1.713842 21 6 0 0.790891 -0.779668 1.416225 22 1 0 -0.183015 -1.184467 1.712584 23 1 0 1.504676 -1.142773 2.168695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100634 1.0129628 0.9488585 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5609656580 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 -0.000343 -0.000056 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668665 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096221 0.000001643 -0.000004212 2 6 -0.000076721 -0.000134900 -0.000042816 3 6 -0.000033966 0.000131351 -0.000026627 4 1 0.000003270 0.000001649 -0.000014800 5 1 0.000027920 0.000017635 0.000036253 6 1 0.000018763 -0.000018045 0.000027800 7 1 0.000016652 -0.000000114 0.000010322 8 8 0.000008156 -0.000069890 -0.000022171 9 8 0.000016322 0.000071007 -0.000018531 10 6 -0.000045009 0.000055739 0.000008637 11 6 -0.000021647 -0.000051761 0.000001488 12 6 0.000090716 0.000006519 0.000019898 13 6 0.000120583 -0.000013799 0.000026775 14 1 0.000004600 0.000004904 0.000007720 15 1 0.000005303 -0.000004040 0.000008608 16 1 -0.000025059 0.000005203 -0.000012074 17 1 -0.000032427 -0.000006582 -0.000016114 18 6 -0.000007240 0.000003365 -0.000040605 19 1 0.000012851 0.000000498 -0.000006268 20 1 0.000001978 -0.000010338 0.000049112 21 6 -0.000006151 -0.000000963 -0.000031594 22 1 0.000005576 0.000010884 0.000046083 23 1 0.000011750 0.000000036 -0.000006885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134900 RMS 0.000040408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051003 RMS 0.000013157 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 --- -0.04017 0.00057 0.00104 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02906 0.03108 0.03310 0.03320 0.03727 Eigenvalues --- 0.04104 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05482 0.06162 0.06462 Eigenvalues --- 0.08228 0.08321 0.08875 0.09330 0.11183 Eigenvalues --- 0.11770 0.12149 0.12713 0.15480 0.16195 Eigenvalues --- 0.16906 0.18893 0.23028 0.23903 0.25517 Eigenvalues --- 0.26021 0.27567 0.28223 0.29804 0.30384 Eigenvalues --- 0.30981 0.32063 0.33289 0.33981 0.35157 Eigenvalues --- 0.35181 0.36041 0.36145 0.38807 0.38930 Eigenvalues --- 0.40714 0.40988 0.43204 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.57038 -0.56284 -0.17093 0.16774 0.14742 D23 R5 D19 D15 D62 1 -0.14437 0.13197 -0.11988 0.11553 -0.10593 RFO step: Lambda0=2.347091059D-07 Lambda=-1.19442565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146661 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R2 2.07615 0.00005 0.00000 -0.00001 -0.00001 2.07614 R3 2.69166 0.00004 0.00000 0.00018 0.00018 2.69184 R4 2.69160 0.00003 0.00000 0.00050 0.00050 2.69210 R5 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62522 R6 2.03579 -0.00001 0.00000 -0.00014 -0.00014 2.03566 R7 2.63228 0.00002 0.00000 -0.00046 -0.00046 2.63182 R8 4.37636 0.00005 0.00000 0.00310 0.00310 4.37946 R9 2.03575 -0.00001 0.00000 0.00009 0.00009 2.03584 R10 2.63209 0.00002 0.00000 0.00055 0.00055 2.63264 R11 4.37831 0.00004 0.00000 -0.00632 -0.00632 4.37199 R12 4.43478 0.00001 0.00000 0.01001 0.01001 4.44479 R13 4.43488 0.00002 0.00000 0.01029 0.01029 4.44517 R14 2.66034 0.00003 0.00000 -0.00006 -0.00005 2.66028 R15 2.62021 -0.00005 0.00000 -0.00012 -0.00012 2.62009 R16 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R17 2.62010 -0.00003 0.00000 0.00046 0.00046 2.62056 R18 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05656 R19 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R20 2.86317 -0.00001 0.00000 0.00015 0.00015 2.86332 R21 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R22 2.86325 -0.00001 0.00000 -0.00027 -0.00027 2.86298 R23 2.07657 0.00000 0.00000 0.00006 0.00006 2.07664 R24 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R26 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R27 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07657 A1 1.92068 0.00002 0.00000 0.00019 0.00019 1.92088 A2 1.91614 0.00000 0.00000 0.00011 0.00011 1.91625 A3 1.91619 0.00000 0.00000 -0.00014 -0.00014 1.91605 A4 1.91796 -0.00001 0.00000 0.00006 0.00006 1.91802 A5 1.91802 -0.00001 0.00000 -0.00026 -0.00026 1.91777 A6 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A7 2.21832 0.00001 0.00000 0.00075 0.00074 2.21906 A8 1.90214 0.00002 0.00000 0.00062 0.00061 1.90275 A9 1.86447 0.00000 0.00000 -0.00100 -0.00100 1.86347 A10 1.99463 -0.00002 0.00000 0.00032 0.00032 1.99496 A11 1.54498 -0.00002 0.00000 -0.00206 -0.00206 1.54291 A12 1.86486 0.00000 0.00000 0.00045 0.00045 1.86531 A13 2.21863 0.00001 0.00000 -0.00083 -0.00083 2.21779 A14 1.90233 0.00001 0.00000 -0.00040 -0.00040 1.90193 A15 1.86404 0.00000 0.00000 0.00111 0.00111 1.86515 A16 1.99483 -0.00002 0.00000 -0.00068 -0.00069 1.99414 A17 1.54438 -0.00002 0.00000 0.00103 0.00103 1.54541 A18 1.86477 0.00000 0.00000 0.00098 0.00098 1.86575 A19 1.82373 0.00001 0.00000 -0.00071 -0.00072 1.82301 A20 1.82365 0.00001 0.00000 -0.00027 -0.00027 1.82338 A21 1.05731 -0.00001 0.00000 -0.00285 -0.00285 1.05446 A22 1.86544 -0.00001 0.00000 0.00012 0.00012 1.86556 A23 1.86547 -0.00002 0.00000 -0.00006 -0.00006 1.86541 A24 2.06745 0.00000 0.00000 0.00024 0.00023 2.06769 A25 2.09046 0.00000 0.00000 0.00003 0.00003 2.09049 A26 2.09937 0.00000 0.00000 -0.00011 -0.00011 2.09926 A27 2.06759 -0.00001 0.00000 -0.00046 -0.00046 2.06713 A28 2.09044 0.00001 0.00000 0.00013 0.00013 2.09058 A29 2.09931 0.00000 0.00000 0.00020 0.00020 2.09951 A30 1.72723 0.00000 0.00000 0.00088 0.00088 1.72810 A31 1.73977 -0.00001 0.00000 -0.00044 -0.00044 1.73933 A32 1.63476 0.00000 0.00000 0.00196 0.00196 1.63672 A33 2.08075 0.00000 0.00000 -0.00003 -0.00003 2.08072 A34 2.09912 0.00000 0.00000 -0.00084 -0.00084 2.09828 A35 2.01643 0.00000 0.00000 -0.00020 -0.00020 2.01623 A36 1.72761 0.00000 0.00000 -0.00101 -0.00101 1.72660 A37 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73923 A38 1.63518 0.00000 0.00000 -0.00010 -0.00010 1.63508 A39 2.08068 0.00000 0.00000 0.00032 0.00032 2.08100 A40 2.09893 0.00001 0.00000 0.00015 0.00015 2.09907 A41 2.01634 0.00000 0.00000 0.00025 0.00025 2.01660 A42 1.87963 -0.00001 0.00000 -0.00010 -0.00010 1.87953 A43 1.91047 0.00001 0.00000 0.00066 0.00067 1.91113 A44 1.96760 0.00000 0.00000 -0.00011 -0.00011 1.96748 A45 1.84434 0.00000 0.00000 -0.00020 -0.00020 1.84415 A46 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A47 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A48 2.15579 0.00001 0.00000 0.00047 0.00047 2.15626 A49 1.96758 0.00000 0.00000 0.00000 0.00000 1.96758 A50 1.91047 0.00001 0.00000 0.00066 0.00067 1.91114 A51 1.87969 -0.00001 0.00000 -0.00045 -0.00045 1.87925 A52 1.94905 -0.00001 0.00000 -0.00019 -0.00020 1.94885 A53 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A54 1.84430 0.00000 0.00000 0.00003 0.00003 1.84433 A55 2.15585 0.00001 0.00000 -0.00009 -0.00010 2.15575 D1 -2.59368 0.00000 0.00000 -0.00137 -0.00137 -2.59505 D2 2.59360 0.00000 0.00000 0.00176 0.00176 2.59537 D3 1.57741 -0.00001 0.00000 -0.00167 -0.00167 1.57575 D4 0.48151 -0.00001 0.00000 0.00146 0.00146 0.48297 D5 -0.48148 0.00001 0.00000 -0.00158 -0.00158 -0.48307 D6 -1.57739 0.00001 0.00000 0.00155 0.00155 -1.57584 D7 2.24123 0.00000 0.00000 -0.00128 -0.00128 2.23996 D8 -1.92713 0.00002 0.00000 -0.00093 -0.00093 -1.92806 D9 0.15867 0.00000 0.00000 -0.00119 -0.00119 0.15748 D10 -2.24136 0.00001 0.00000 0.00192 0.00192 -2.23944 D11 1.92693 -0.00002 0.00000 0.00193 0.00193 1.92886 D12 -0.15882 0.00001 0.00000 0.00199 0.00199 -0.15684 D13 0.00098 -0.00001 0.00000 -0.00507 -0.00507 -0.00409 D14 -2.50754 -0.00002 0.00000 -0.00163 -0.00163 -2.50917 D15 1.76693 -0.00002 0.00000 -0.00315 -0.00315 1.76377 D16 2.50827 0.00001 0.00000 -0.00214 -0.00214 2.50613 D17 -0.00026 0.00000 0.00000 0.00130 0.00130 0.00105 D18 -2.00897 0.00000 0.00000 -0.00022 -0.00022 -2.00919 D19 -1.76597 0.00002 0.00000 -0.00183 -0.00183 -1.76780 D20 2.00869 0.00001 0.00000 0.00161 0.00161 2.01030 D21 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D22 0.09935 0.00000 0.00000 -0.00203 -0.00203 0.09732 D23 2.69580 0.00002 0.00000 0.00065 0.00065 2.69644 D24 -1.90934 -0.00001 0.00000 -0.00140 -0.00140 -1.91074 D25 0.98642 0.00000 0.00000 -0.00006 -0.00006 0.98636 D26 3.11375 0.00000 0.00000 -0.00017 -0.00017 3.11358 D27 -1.13290 0.00000 0.00000 -0.00002 -0.00001 -1.13292 D28 -1.25643 0.00000 0.00000 0.00011 0.00011 -1.25632 D29 0.87090 -0.00001 0.00000 0.00000 -0.00001 0.87090 D30 2.90743 -0.00001 0.00000 0.00015 0.00015 2.90759 D31 3.02028 0.00002 0.00000 0.00038 0.00038 3.02066 D32 -1.13558 0.00002 0.00000 0.00027 0.00027 -1.13531 D33 0.90096 0.00002 0.00000 0.00043 0.00043 0.90138 D34 -0.09894 0.00000 0.00000 -0.00006 -0.00006 -0.09900 D35 -2.69650 -0.00002 0.00000 0.00297 0.00297 -2.69352 D36 1.90930 0.00001 0.00000 0.00155 0.00155 1.91085 D37 -0.98632 0.00000 0.00000 -0.00033 -0.00033 -0.98665 D38 -3.11362 0.00000 0.00000 -0.00043 -0.00043 -3.11405 D39 1.13304 0.00000 0.00000 -0.00060 -0.00060 1.13244 D40 1.25655 0.00000 0.00000 -0.00061 -0.00061 1.25594 D41 -0.87075 0.00001 0.00000 -0.00072 -0.00072 -0.87146 D42 -2.90728 0.00000 0.00000 -0.00088 -0.00088 -2.90816 D43 -3.02016 -0.00002 0.00000 -0.00089 -0.00089 -3.02104 D44 1.13574 -0.00002 0.00000 -0.00099 -0.00099 1.13474 D45 -0.90080 -0.00002 0.00000 -0.00116 -0.00116 -0.90195 D46 -1.27079 0.00001 0.00000 0.00355 0.00355 -1.26724 D47 0.45146 0.00001 0.00000 0.00312 0.00312 0.45458 D48 1.27123 -0.00001 0.00000 -0.00579 -0.00579 1.26545 D49 -0.45116 -0.00001 0.00000 -0.00460 -0.00460 -0.45576 D50 -0.00025 0.00000 0.00000 0.00127 0.00127 0.00102 D51 2.89986 0.00000 0.00000 0.00070 0.00070 2.90056 D52 -2.90010 0.00000 0.00000 0.00058 0.00058 -2.89952 D53 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.13884 0.00000 0.00000 0.00021 0.00021 -1.13864 D55 -2.99704 0.00001 0.00000 0.00135 0.00135 -2.99569 D56 0.60041 0.00000 0.00000 -0.00050 -0.00050 0.59991 D57 1.75974 0.00000 0.00000 0.00092 0.00092 1.76066 D58 -0.09846 0.00001 0.00000 0.00206 0.00206 -0.09639 D59 -2.78420 0.00000 0.00000 0.00022 0.00022 -2.78398 D60 1.13872 0.00000 0.00000 0.00025 0.00025 1.13897 D61 2.99673 -0.00001 0.00000 0.00027 0.00027 2.99700 D62 -0.59985 0.00000 0.00000 -0.00240 -0.00240 -0.60225 D63 -1.76012 0.00000 0.00000 0.00083 0.00083 -1.75929 D64 0.09789 -0.00001 0.00000 0.00085 0.00085 0.09874 D65 2.78450 0.00000 0.00000 -0.00182 -0.00182 2.78268 D66 -1.22265 0.00000 0.00000 0.00085 0.00085 -1.22180 D67 0.95798 0.00000 0.00000 0.00110 0.00110 0.95907 D68 2.95504 0.00000 0.00000 0.00124 0.00124 2.95627 D69 0.56806 0.00000 0.00000 0.00291 0.00291 0.57097 D70 2.74868 0.00000 0.00000 0.00317 0.00316 2.75185 D71 -1.53744 0.00000 0.00000 0.00330 0.00330 -1.53414 D72 -3.01255 0.00001 0.00000 0.00039 0.00039 -3.01216 D73 -0.83193 0.00001 0.00000 0.00064 0.00064 -0.83129 D74 1.16514 0.00001 0.00000 0.00078 0.00078 1.16591 D75 -2.95516 0.00000 0.00000 -0.00043 -0.00043 -2.95559 D76 -0.95808 0.00000 0.00000 -0.00038 -0.00037 -0.95845 D77 1.22254 0.00000 0.00000 -0.00013 -0.00013 1.22241 D78 1.53665 0.00000 0.00000 0.00079 0.00079 1.53744 D79 -2.74946 0.00000 0.00000 0.00084 0.00084 -2.74861 D80 -0.56883 0.00000 0.00000 0.00109 0.00109 -0.56775 D81 -1.16509 -0.00001 0.00000 -0.00101 -0.00101 -1.16611 D82 0.83198 -0.00001 0.00000 -0.00096 -0.00096 0.83103 D83 3.01261 -0.00001 0.00000 -0.00071 -0.00071 3.01190 D84 1.77376 -0.00001 0.00000 -0.00195 -0.00195 1.77180 D85 -2.48975 -0.00001 0.00000 -0.00185 -0.00185 -2.49160 D86 -0.41759 -0.00001 0.00000 -0.00220 -0.00220 -0.41979 D87 0.00042 0.00000 0.00000 -0.00215 -0.00215 -0.00173 D88 -2.15901 -0.00001 0.00000 -0.00288 -0.00288 -2.16190 D89 2.08999 -0.00001 0.00000 -0.00276 -0.00276 2.08723 D90 -2.08910 0.00001 0.00000 -0.00186 -0.00186 -2.09096 D91 2.03465 0.00000 0.00000 -0.00259 -0.00259 2.03206 D92 0.00047 0.00000 0.00000 -0.00247 -0.00247 -0.00200 D93 2.15985 0.00001 0.00000 -0.00146 -0.00146 2.15839 D94 0.00042 0.00000 0.00000 -0.00219 -0.00219 -0.00177 D95 -2.03376 0.00000 0.00000 -0.00207 -0.00207 -2.03583 D96 -1.77441 0.00001 0.00000 0.00518 0.00518 -1.76923 D97 0.41692 0.00001 0.00000 0.00554 0.00554 0.42246 D98 2.48904 0.00001 0.00000 0.00537 0.00537 2.49440 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007916 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-4.798595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889076 0.454035 -0.024387 2 6 0 -0.197581 1.149761 -1.357094 3 6 0 -0.196139 -0.239447 -1.357047 4 1 0 -2.965626 0.453752 -0.240408 5 1 0 0.083136 1.800456 -2.168391 6 1 0 0.082899 -0.888586 -2.170298 7 1 0 -1.722671 0.453957 1.061584 8 8 0 -1.279640 -0.693476 -0.608247 9 8 0 -1.280594 1.602536 -0.607634 10 6 0 2.661412 1.159880 -1.015810 11 6 0 2.661291 -0.247881 -1.016667 12 6 0 1.718376 -0.908641 -0.243778 13 6 0 1.719856 1.820423 -0.241525 14 1 0 3.226954 1.700766 -1.772133 15 1 0 3.226711 -0.788012 -1.773587 16 1 0 1.616332 -1.988829 -0.337955 17 1 0 1.617298 2.900577 -0.335350 18 6 0 1.272506 1.234275 1.081958 19 1 0 1.961325 1.596888 1.857613 20 1 0 0.289310 1.638295 1.347191 21 6 0 1.272950 -0.323881 1.081171 22 1 0 0.290478 -0.728661 1.347730 23 1 0 1.963491 -0.686921 1.855047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263029 0.000000 3 C 2.263391 1.389209 0.000000 4 H 1.098009 3.064880 3.065528 0.000000 5 H 3.209240 1.077222 2.213024 3.850413 0.000000 6 H 3.208777 2.212426 1.077321 3.849656 2.689043 7 H 1.098646 2.942796 2.942938 1.800034 3.937859 8 O 1.424461 2.264762 1.393133 2.072194 3.242053 9 O 1.424599 1.392700 2.265075 2.072171 2.082041 10 C 4.710422 2.879309 3.200024 5.723934 2.895909 11 C 4.709899 3.200382 2.877644 5.723378 3.488415 12 C 3.862477 3.024464 2.313559 4.878114 3.703694 13 C 3.865042 2.317509 3.026299 4.880730 2.528253 14 H 5.548218 3.493323 3.956550 6.499944 3.170261 15 H 5.547401 3.956540 3.491465 6.499050 4.091222 16 H 4.284133 3.765591 2.717340 5.193270 4.478824 17 H 4.286832 2.720865 3.767250 5.196072 2.631342 18 C 3.439240 2.849083 3.205857 4.507730 3.507125 19 H 4.435496 3.898095 4.284952 5.475701 4.447218 20 H 2.833560 2.790858 3.327833 3.810278 3.525354 21 C 3.438869 3.206122 2.847852 4.507417 4.060556 22 H 2.834066 3.329076 2.791406 3.810839 4.336188 23 H 4.435800 4.285030 3.896380 5.476154 5.090268 6 7 8 9 10 6 H 0.000000 7 H 3.937965 0.000000 8 O 2.081966 2.073937 0.000000 9 O 3.241408 2.073874 2.296013 0.000000 10 C 3.489668 4.902456 4.374120 3.987727 0.000000 11 C 2.896458 4.902125 3.987016 4.373764 1.407761 12 C 2.527185 3.924468 3.027744 3.928387 2.400860 13 C 3.706551 3.926361 3.930795 3.030546 1.386493 14 H 4.092476 5.838088 5.234159 4.656576 1.088311 15 H 3.170338 5.837556 4.655551 5.233542 2.165195 16 H 2.630481 4.367477 3.183967 4.621992 3.386155 17 H 4.480979 4.369528 4.624278 3.186978 2.140847 18 C 4.061880 3.095221 3.617521 3.083610 2.516987 19 H 5.092164 3.938499 4.672268 4.072777 2.989592 20 H 4.335949 2.352083 3.423813 2.507432 3.382236 21 C 3.508156 3.095022 3.083253 3.617144 2.920051 22 H 3.527773 2.352282 2.508456 3.424353 3.843727 23 H 4.447549 3.939413 4.072561 4.672312 3.484190 11 12 13 14 15 11 C 0.000000 12 C 1.386741 0.000000 13 C 2.401047 2.729065 0.000000 14 H 2.165163 3.379450 2.151377 0.000000 15 H 1.088287 2.151730 3.379609 2.488778 0.000000 16 H 2.140908 1.089077 3.811878 4.273650 2.469073 17 H 3.386282 3.811660 1.089062 2.468782 4.273690 18 C 2.920571 2.558997 1.515024 3.490461 4.007830 19 H 3.486347 3.279108 2.124772 3.845473 4.524883 20 H 3.843407 3.325702 2.145612 4.285305 4.924890 21 C 2.516782 1.515203 2.558767 4.007327 3.490307 22 H 3.382644 2.145736 3.326662 4.925297 4.285745 23 H 2.987711 2.124689 3.277460 4.522590 3.843557 16 17 18 19 20 16 H 0.000000 17 H 4.889407 0.000000 18 C 3.538752 2.214544 0.000000 19 H 4.218638 2.574306 1.098909 0.000000 20 H 4.213873 2.487540 1.095561 1.748679 0.000000 21 C 2.214471 3.538678 1.558156 2.183134 2.210983 22 H 2.487458 4.214805 2.210912 2.908589 2.366956 23 H 2.573857 4.217562 2.183145 2.283812 2.909885 21 22 23 21 C 0.000000 22 H 1.095515 0.000000 23 H 1.098876 1.748738 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 -2.404703 0.001091 0.418382 2 6 0 -0.758841 0.693231 -0.972078 3 6 0 -0.758262 -0.695975 -0.969518 4 1 0 -3.487946 0.001151 0.238913 5 1 0 -0.505333 1.342255 -1.793607 6 1 0 -0.507306 -1.346785 -1.790547 7 1 0 -2.201645 0.002877 1.498099 8 8 0 -1.816086 -1.147898 -0.183648 9 8 0 -1.815591 1.148112 -0.187236 10 6 0 2.110069 0.702016 -0.727748 11 6 0 2.109044 -0.705744 -0.726006 12 6 0 1.192411 -1.364450 0.079563 13 6 0 1.195664 1.364612 0.076734 14 1 0 2.650031 1.241137 -1.503771 15 1 0 2.648191 -1.247638 -1.500628 16 1 0 1.086567 -2.444737 -0.009116 17 1 0 1.090662 2.444664 -0.015558 18 6 0 0.792990 0.781182 1.415674 19 1 0 1.507887 1.144736 2.166908 20 1 0 -0.180416 1.186356 1.713278 21 6 0 0.792439 -0.776973 1.417745 22 1 0 -0.180703 -1.180595 1.718141 23 1 0 1.508545 -1.139075 2.168479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100656 1.0126511 0.9485834 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5165273751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000924 -0.000202 0.000217 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668745 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045718 -0.000006693 -0.000040341 2 6 0.000092489 0.000033887 0.000043932 3 6 -0.000094748 -0.000019784 -0.000018653 4 1 0.000000780 -0.000006938 -0.000004791 5 1 -0.000024109 0.000004098 -0.000019660 6 1 0.000021011 -0.000003891 0.000019913 7 1 0.000015037 -0.000000131 0.000002112 8 8 0.000005998 0.000050322 0.000023899 9 8 -0.000033228 -0.000056855 0.000009121 10 6 0.000054001 -0.000019257 -0.000017585 11 6 -0.000051178 0.000002989 0.000008299 12 6 0.000055458 0.000025548 0.000017951 13 6 -0.000072063 0.000008295 -0.000014775 14 1 0.000002062 -0.000002613 0.000001511 15 1 -0.000002311 -0.000000982 -0.000003341 16 1 -0.000016276 0.000003220 -0.000015763 17 1 0.000019234 0.000003403 0.000005551 18 6 0.000008107 0.000000815 0.000032704 19 1 -0.000005055 -0.000003605 -0.000000632 20 1 -0.000002581 0.000005257 -0.000018290 21 6 0.000005058 -0.000010325 -0.000008707 22 1 -0.000021311 -0.000007780 -0.000005625 23 1 -0.000002093 0.000001017 0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094748 RMS 0.000027953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051069 RMS 0.000008999 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 --- -0.03917 0.00069 0.00121 0.00213 0.00374 Eigenvalues --- 0.00510 0.01368 0.01412 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02293 0.02353 0.02514 Eigenvalues --- 0.02902 0.03110 0.03312 0.03325 0.03728 Eigenvalues --- 0.04111 0.04285 0.04727 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05469 0.06153 0.06462 Eigenvalues --- 0.08228 0.08330 0.08876 0.09337 0.11183 Eigenvalues --- 0.11770 0.12150 0.12715 0.15483 0.16203 Eigenvalues --- 0.16907 0.18893 0.23012 0.23905 0.25521 Eigenvalues --- 0.26020 0.27566 0.28225 0.29806 0.30384 Eigenvalues --- 0.30981 0.32064 0.33289 0.33981 0.35157 Eigenvalues --- 0.35181 0.36041 0.36145 0.38808 0.38930 Eigenvalues --- 0.40722 0.40987 0.43206 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57073 0.55937 0.17363 -0.16940 -0.15017 D23 R5 D19 D15 D62 1 0.14603 -0.13140 0.11887 -0.11348 0.10725 RFO step: Lambda0=7.223699555D-09 Lambda=-6.78856787D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082560 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R2 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R3 2.69184 -0.00005 0.00000 0.00011 0.00011 2.69195 R4 2.69210 -0.00004 0.00000 -0.00031 -0.00031 2.69179 R5 2.62522 0.00000 0.00000 0.00000 0.00000 2.62523 R6 2.03566 0.00001 0.00000 0.00016 0.00016 2.03581 R7 2.63182 -0.00001 0.00000 0.00066 0.00066 2.63248 R8 4.37946 -0.00002 0.00000 -0.00612 -0.00612 4.37334 R9 2.03584 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R10 2.63264 -0.00003 0.00000 -0.00071 -0.00071 2.63193 R11 4.37199 0.00000 0.00000 0.00604 0.00604 4.37803 R12 4.44479 0.00000 0.00000 0.00113 0.00113 4.44593 R13 4.44517 -0.00001 0.00000 0.00119 0.00119 4.44636 R14 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R15 2.62009 0.00004 0.00000 0.00040 0.00040 2.62049 R16 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R17 2.62056 -0.00003 0.00000 -0.00040 -0.00040 2.62016 R18 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R19 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R20 2.86332 -0.00001 0.00000 -0.00028 -0.00028 2.86303 R21 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R22 2.86298 0.00001 0.00000 0.00028 0.00028 2.86326 R23 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 R24 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R25 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R26 2.07022 0.00001 0.00000 0.00009 0.00009 2.07032 R27 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 A1 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A2 1.91625 -0.00001 0.00000 -0.00017 -0.00017 1.91608 A3 1.91605 0.00000 0.00000 0.00016 0.00016 1.91622 A4 1.91802 0.00000 0.00000 -0.00023 -0.00023 1.91779 A5 1.91777 0.00000 0.00000 0.00021 0.00021 1.91797 A6 1.87434 0.00001 0.00000 0.00003 0.00003 1.87437 A7 2.21906 0.00000 0.00000 -0.00097 -0.00097 2.21809 A8 1.90275 -0.00002 0.00000 -0.00072 -0.00072 1.90203 A9 1.86347 0.00001 0.00000 0.00139 0.00139 1.86486 A10 1.99496 0.00001 0.00000 -0.00068 -0.00069 1.99427 A11 1.54291 0.00000 0.00000 0.00200 0.00200 1.54492 A12 1.86531 0.00002 0.00000 0.00041 0.00041 1.86571 A13 2.21779 0.00000 0.00000 0.00113 0.00112 2.21892 A14 1.90193 0.00000 0.00000 0.00069 0.00069 1.90262 A15 1.86515 -0.00001 0.00000 -0.00140 -0.00140 1.86375 A16 1.99414 0.00000 0.00000 0.00068 0.00068 1.99482 A17 1.54541 -0.00001 0.00000 -0.00218 -0.00218 1.54324 A18 1.86575 0.00000 0.00000 -0.00038 -0.00038 1.86537 A19 1.82301 0.00000 0.00000 -0.00003 -0.00003 1.82299 A20 1.82338 0.00000 0.00000 -0.00047 -0.00047 1.82291 A21 1.05446 0.00001 0.00000 -0.00028 -0.00028 1.05417 A22 1.86556 0.00000 0.00000 -0.00009 -0.00009 1.86547 A23 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A24 2.06769 -0.00002 0.00000 -0.00047 -0.00047 2.06721 A25 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A26 2.09926 0.00001 0.00000 0.00020 0.00020 2.09946 A27 2.06713 0.00002 0.00000 0.00045 0.00045 2.06758 A28 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09051 A29 2.09951 -0.00001 0.00000 -0.00020 -0.00020 2.09931 A30 1.72810 0.00000 0.00000 -0.00127 -0.00127 1.72684 A31 1.73933 -0.00001 0.00000 -0.00024 -0.00024 1.73910 A32 1.63672 0.00000 0.00000 -0.00125 -0.00125 1.63547 A33 2.08072 0.00000 0.00000 0.00023 0.00023 2.08095 A34 2.09828 0.00001 0.00000 0.00067 0.00066 2.09894 A35 2.01623 0.00000 0.00000 0.00033 0.00033 2.01656 A36 1.72660 0.00000 0.00000 0.00120 0.00120 1.72780 A37 1.73923 0.00001 0.00000 0.00007 0.00007 1.73930 A38 1.63508 0.00000 0.00000 0.00130 0.00130 1.63638 A39 2.08100 0.00000 0.00000 -0.00027 -0.00027 2.08073 A40 2.09907 0.00000 0.00000 -0.00059 -0.00059 2.09848 A41 2.01660 0.00000 0.00000 -0.00028 -0.00028 2.01632 A42 1.87953 0.00000 0.00000 -0.00019 -0.00019 1.87934 A43 1.91113 -0.00001 0.00000 -0.00002 -0.00002 1.91111 A44 1.96748 0.00000 0.00000 0.00005 0.00005 1.96754 A45 1.84415 0.00000 0.00000 0.00015 0.00015 1.84429 A46 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A47 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A48 2.15626 -0.00001 0.00000 -0.00019 -0.00019 2.15606 A49 1.96758 0.00000 0.00000 -0.00009 -0.00009 1.96749 A50 1.91114 0.00000 0.00000 0.00006 0.00006 1.91119 A51 1.87925 0.00000 0.00000 0.00020 0.00020 1.87945 A52 1.94885 0.00000 0.00000 0.00004 0.00004 1.94889 A53 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A54 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A55 2.15575 0.00000 0.00000 0.00033 0.00033 2.15607 D1 -2.59505 0.00000 0.00000 -0.00046 -0.00046 -2.59551 D2 2.59537 -0.00001 0.00000 -0.00009 -0.00009 2.59528 D3 1.57575 0.00000 0.00000 -0.00010 -0.00010 1.57564 D4 0.48297 0.00000 0.00000 0.00027 0.00027 0.48324 D5 -0.48307 -0.00001 0.00000 -0.00013 -0.00013 -0.48319 D6 -1.57584 -0.00001 0.00000 0.00025 0.00025 -1.57559 D7 2.23996 0.00000 0.00000 -0.00083 -0.00083 2.23913 D8 -1.92806 -0.00001 0.00000 -0.00108 -0.00108 -1.92914 D9 0.15748 0.00000 0.00000 -0.00095 -0.00095 0.15653 D10 -2.23944 0.00000 0.00000 -0.00005 -0.00005 -2.23949 D11 1.92886 0.00000 0.00000 -0.00028 -0.00028 1.92858 D12 -0.15684 0.00000 0.00000 -0.00014 -0.00014 -0.15698 D13 -0.00409 0.00002 0.00000 0.00684 0.00684 0.00275 D14 -2.50917 0.00001 0.00000 0.00245 0.00245 -2.50673 D15 1.76377 0.00001 0.00000 0.00328 0.00328 1.76706 D16 2.50613 0.00000 0.00000 0.00261 0.00261 2.50874 D17 0.00105 -0.00001 0.00000 -0.00178 -0.00178 -0.00073 D18 -2.00919 -0.00001 0.00000 -0.00095 -0.00095 -2.01013 D19 -1.76780 0.00001 0.00000 0.00345 0.00345 -1.76435 D20 2.01030 0.00000 0.00000 -0.00093 -0.00093 2.00936 D21 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D22 0.09732 0.00001 0.00000 0.00117 0.00117 0.09849 D23 2.69644 -0.00001 0.00000 -0.00257 -0.00257 2.69387 D24 -1.91074 0.00000 0.00000 -0.00031 -0.00031 -1.91105 D25 0.98636 0.00000 0.00000 0.00025 0.00025 0.98661 D26 3.11358 0.00000 0.00000 0.00035 0.00035 3.11393 D27 -1.13292 0.00001 0.00000 0.00036 0.00036 -1.13256 D28 -1.25632 0.00000 0.00000 0.00027 0.00027 -1.25605 D29 0.87090 0.00000 0.00000 0.00037 0.00037 0.87126 D30 2.90759 0.00000 0.00000 0.00038 0.00038 2.90797 D31 3.02066 -0.00001 0.00000 0.00030 0.00030 3.02096 D32 -1.13531 -0.00001 0.00000 0.00040 0.00040 -1.13491 D33 0.90138 -0.00001 0.00000 0.00041 0.00041 0.90179 D34 -0.09900 0.00001 0.00000 0.00167 0.00167 -0.09733 D35 -2.69352 0.00000 0.00000 -0.00227 -0.00227 -2.69580 D36 1.91085 0.00001 0.00000 0.00018 0.00018 1.91103 D37 -0.98665 0.00000 0.00000 0.00020 0.00020 -0.98645 D38 -3.11405 0.00000 0.00000 0.00040 0.00040 -3.11365 D39 1.13244 0.00001 0.00000 0.00038 0.00038 1.13282 D40 1.25594 0.00000 0.00000 0.00031 0.00031 1.25625 D41 -0.87146 0.00000 0.00000 0.00051 0.00051 -0.87095 D42 -2.90816 0.00001 0.00000 0.00049 0.00049 -2.90767 D43 -3.02104 0.00000 0.00000 0.00028 0.00028 -3.02077 D44 1.13474 0.00000 0.00000 0.00048 0.00048 1.13522 D45 -0.90195 0.00001 0.00000 0.00046 0.00046 -0.90149 D46 -1.26724 0.00000 0.00000 0.00164 0.00164 -1.26561 D47 0.45458 0.00000 0.00000 0.00105 0.00105 0.45563 D48 1.26545 0.00000 0.00000 0.00088 0.00089 1.26633 D49 -0.45576 0.00000 0.00000 0.00071 0.00072 -0.45504 D50 0.00102 -0.00001 0.00000 -0.00175 -0.00175 -0.00073 D51 2.90056 -0.00001 0.00000 -0.00092 -0.00092 2.89964 D52 -2.89952 -0.00001 0.00000 -0.00090 -0.00090 -2.90042 D53 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D54 -1.13864 0.00001 0.00000 -0.00023 -0.00023 -1.13887 D55 -2.99569 0.00000 0.00000 -0.00098 -0.00098 -2.99667 D56 0.59991 0.00000 0.00000 0.00190 0.00190 0.60181 D57 1.76066 0.00000 0.00000 -0.00111 -0.00111 1.75955 D58 -0.09639 -0.00001 0.00000 -0.00186 -0.00186 -0.09825 D59 -2.78398 0.00000 0.00000 0.00102 0.00102 -2.78296 D60 1.13897 0.00001 0.00000 -0.00017 -0.00017 1.13880 D61 2.99700 0.00000 0.00000 -0.00117 -0.00117 2.99582 D62 -0.60225 0.00001 0.00000 0.00192 0.00192 -0.60033 D63 -1.75929 0.00000 0.00000 -0.00103 -0.00103 -1.76032 D64 0.09874 -0.00001 0.00000 -0.00203 -0.00203 0.09671 D65 2.78268 0.00000 0.00000 0.00106 0.00106 2.78375 D66 -1.22180 0.00000 0.00000 -0.00036 -0.00036 -1.22216 D67 0.95907 0.00000 0.00000 -0.00032 -0.00032 0.95875 D68 2.95627 0.00000 0.00000 -0.00036 -0.00036 2.95591 D69 0.57097 0.00000 0.00000 -0.00248 -0.00248 0.56849 D70 2.75185 0.00000 0.00000 -0.00244 -0.00244 2.74940 D71 -1.53414 0.00000 0.00000 -0.00248 -0.00248 -1.53662 D72 -3.01216 0.00001 0.00000 0.00048 0.00048 -3.01168 D73 -0.83129 0.00001 0.00000 0.00052 0.00052 -0.83077 D74 1.16591 0.00001 0.00000 0.00047 0.00047 1.16639 D75 -2.95559 0.00000 0.00000 -0.00042 -0.00042 -2.95601 D76 -0.95845 0.00000 0.00000 -0.00036 -0.00036 -0.95882 D77 1.22241 0.00000 0.00000 -0.00036 -0.00036 1.22205 D78 1.53744 0.00000 0.00000 -0.00251 -0.00251 1.53492 D79 -2.74861 0.00000 0.00000 -0.00245 -0.00245 -2.75107 D80 -0.56775 0.00000 0.00000 -0.00246 -0.00246 -0.57020 D81 -1.16611 0.00001 0.00000 0.00026 0.00026 -1.16585 D82 0.83103 0.00001 0.00000 0.00032 0.00032 0.83135 D83 3.01190 0.00001 0.00000 0.00032 0.00032 3.01221 D84 1.77180 0.00000 0.00000 -0.00214 -0.00214 1.76966 D85 -2.49160 0.00000 0.00000 -0.00229 -0.00229 -2.49389 D86 -0.41979 0.00000 0.00000 -0.00218 -0.00218 -0.42197 D87 -0.00173 0.00000 0.00000 0.00260 0.00260 0.00087 D88 -2.16190 0.00001 0.00000 0.00256 0.00256 -2.15934 D89 2.08723 0.00000 0.00000 0.00276 0.00276 2.08999 D90 -2.09096 0.00000 0.00000 0.00278 0.00278 -2.08818 D91 2.03206 0.00000 0.00000 0.00274 0.00274 2.03480 D92 -0.00200 0.00000 0.00000 0.00294 0.00294 0.00094 D93 2.15839 -0.00001 0.00000 0.00259 0.00259 2.16099 D94 -0.00177 0.00000 0.00000 0.00255 0.00255 0.00078 D95 -2.03583 0.00000 0.00000 0.00275 0.00275 -2.03308 D96 -1.76923 0.00000 0.00000 -0.00175 -0.00175 -1.77098 D97 0.42246 0.00000 0.00000 -0.00179 -0.00179 0.42067 D98 2.49440 0.00000 0.00000 -0.00193 -0.00193 2.49247 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.358189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889223 0.454855 -0.024526 2 6 0 -0.196652 1.150356 -1.356480 3 6 0 -0.197044 -0.238854 -1.357466 4 1 0 -2.965703 0.454730 -0.240949 5 1 0 0.082415 1.800500 -2.168895 6 1 0 0.083694 -0.888672 -2.169476 7 1 0 -1.723221 0.454236 1.061506 8 8 0 -1.279906 -0.692792 -0.608388 9 8 0 -1.280251 1.603166 -0.607238 10 6 0 2.661044 1.159981 -1.016073 11 6 0 2.661613 -0.247774 -1.016527 12 6 0 1.720141 -0.909224 -0.242854 13 6 0 1.718168 1.819808 -0.242409 14 1 0 3.226239 1.700992 -1.772537 15 1 0 3.227234 -0.787792 -1.773406 16 1 0 1.617971 -1.989341 -0.337563 17 1 0 1.615607 2.900011 -0.335830 18 6 0 1.272595 1.233742 1.081878 19 1 0 1.962571 1.596529 1.856381 20 1 0 0.289768 1.637749 1.348366 21 6 0 1.273082 -0.324428 1.081358 22 1 0 0.290274 -0.729252 1.346815 23 1 0 1.962581 -0.687262 1.856297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263320 0.000000 3 C 2.263058 1.389211 0.000000 4 H 1.098021 3.065281 3.064823 0.000000 5 H 3.208806 1.077305 2.212573 3.849558 0.000000 6 H 3.209093 2.212960 1.077236 3.850034 2.689173 7 H 1.098646 2.943069 2.942961 1.800042 3.938051 8 O 1.424520 2.265011 1.392755 2.072132 3.241544 9 O 1.424436 1.393049 2.264778 2.072154 2.081964 10 C 4.710127 2.877915 3.200306 5.723502 2.896306 11 C 4.710399 3.200002 2.878931 5.723785 3.489361 12 C 3.864697 3.025910 2.316756 4.880318 3.705993 13 C 3.863138 2.314272 3.024811 4.878738 2.527332 14 H 5.547643 3.491774 3.956533 6.499160 3.170273 15 H 5.548052 3.956418 3.492853 6.499596 4.092133 16 H 4.286315 3.766795 2.720053 5.195468 4.480469 17 H 4.284802 2.717959 3.765889 5.193919 2.630538 18 C 3.439170 2.848022 3.206054 4.507761 3.507887 19 H 4.435937 3.896638 4.285019 5.476347 4.447408 20 H 2.834091 2.791120 3.328687 3.810978 3.527125 21 C 3.439540 3.205957 2.848940 4.508091 4.061669 22 H 2.834235 3.328337 2.791255 3.811062 4.336251 23 H 4.436025 4.284981 3.897862 5.476365 5.091774 6 7 8 9 10 6 H 0.000000 7 H 3.937968 0.000000 8 O 2.082010 2.073824 0.000000 9 O 3.241942 2.073879 2.295958 0.000000 10 C 3.488560 4.902672 4.373792 3.987150 0.000000 11 C 2.895809 4.902837 3.987504 4.373990 1.407755 12 C 2.527896 3.926464 3.029973 3.930297 2.400995 13 C 3.704181 3.925321 3.928809 3.028291 1.386702 14 H 4.091395 5.838096 5.233620 4.655743 1.088291 15 H 3.169999 5.838353 4.656243 5.233932 2.165166 16 H 2.630853 4.369442 3.186232 4.623691 3.386237 17 H 4.479190 4.368311 4.622393 3.184566 2.140882 18 C 4.060719 3.095636 3.617153 3.083280 2.516869 19 H 5.090573 3.939762 4.672230 4.072512 2.988216 20 H 4.335953 2.352683 3.424060 2.508096 3.382571 21 C 3.507270 3.095892 3.083615 3.617525 2.920466 22 H 3.525960 2.352915 2.507910 3.424186 3.843565 23 H 4.447205 3.939524 4.072889 4.672369 3.485780 11 12 13 14 15 11 C 0.000000 12 C 1.386527 0.000000 13 C 2.400883 2.729033 0.000000 14 H 2.165189 3.379570 2.151671 0.000000 15 H 1.088307 2.151433 3.379469 2.488784 0.000000 16 H 2.140849 1.089064 3.811654 4.273667 2.468824 17 H 3.386152 3.811803 1.089075 2.468990 4.273624 18 C 2.920199 2.558812 1.515172 3.490377 4.007476 19 H 3.484783 3.277859 2.124737 3.844063 4.523242 20 H 3.843639 3.326412 2.145702 4.285662 4.925182 21 C 2.516945 1.515053 2.558947 4.007726 3.490429 22 H 3.382374 2.145683 3.325992 4.925072 4.285434 23 H 2.989132 2.124730 3.278674 4.524271 3.845022 16 17 18 19 20 16 H 0.000000 17 H 4.889353 0.000000 18 C 3.538695 2.214499 0.000000 19 H 4.217890 2.573954 1.098879 0.000000 20 H 4.214530 2.487503 1.095530 1.748727 0.000000 21 C 2.214547 3.538750 1.558170 2.183147 2.210958 22 H 2.487515 4.214185 2.210994 2.909552 2.367002 23 H 2.574332 4.218334 2.183131 2.283791 2.908947 21 22 23 21 C 0.000000 22 H 1.095565 0.000000 23 H 1.098903 1.748699 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 -2.404870 -0.000690 0.418218 2 6 0 -0.758347 0.695462 -0.969930 3 6 0 -0.758751 -0.693748 -0.971529 4 1 0 -3.488057 -0.000750 0.238343 5 1 0 -0.506939 1.345979 -1.791030 6 1 0 -0.505640 -1.343192 -1.792865 7 1 0 -2.202216 -0.001792 1.498011 8 8 0 -1.815640 -1.148056 -0.186444 9 8 0 -1.815981 1.147902 -0.184249 10 6 0 2.109230 0.705021 -0.726408 11 6 0 2.109805 -0.702733 -0.727514 12 6 0 1.195061 -1.364560 0.077274 13 6 0 1.193062 1.364472 0.079013 14 1 0 2.648497 1.246389 -1.501319 15 1 0 2.649501 -1.242394 -1.503342 16 1 0 1.089762 -2.444637 -0.014410 17 1 0 1.087382 2.444713 -0.010397 18 6 0 0.792562 0.777797 1.417355 19 1 0 1.508343 1.140257 2.168232 20 1 0 -0.180691 1.181654 1.717128 21 6 0 0.793055 -0.780373 1.416117 22 1 0 -0.180202 -1.185346 1.714494 23 1 0 1.508386 -1.143534 2.167119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100958 1.0126340 0.9485705 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5171639320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001173 -0.000006 -0.000276 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668838 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022044 0.000006228 -0.000013475 2 6 -0.000065083 0.000015497 -0.000015285 3 6 0.000076256 -0.000026808 0.000030408 4 1 0.000000031 0.000005380 -0.000000527 5 1 0.000013423 -0.000001271 0.000011359 6 1 -0.000018642 -0.000000556 -0.000017464 7 1 0.000012891 0.000000557 0.000005015 8 8 -0.000020588 0.000027440 -0.000000546 9 8 0.000006930 -0.000021293 0.000014323 10 6 -0.000036082 -0.000002276 0.000010874 11 6 0.000044193 0.000015594 -0.000014247 12 6 -0.000060900 -0.000012352 -0.000010785 13 6 0.000035010 -0.000015364 0.000008930 14 1 -0.000002072 0.000000592 -0.000002766 15 1 0.000001238 0.000002088 0.000001067 16 1 0.000017682 -0.000003148 0.000007025 17 1 -0.000009915 -0.000001964 -0.000007974 18 6 0.000001880 0.000005428 -0.000005853 19 1 -0.000000624 -0.000000100 0.000001781 20 1 -0.000015261 0.000003721 -0.000008378 21 6 0.000005035 0.000002399 0.000028312 22 1 -0.000001657 -0.000001937 -0.000022870 23 1 -0.000005789 0.000002145 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076256 RMS 0.000020012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031501 RMS 0.000005916 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 --- -0.03895 0.00094 0.00114 0.00219 0.00476 Eigenvalues --- 0.00521 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02302 0.02351 0.02529 Eigenvalues --- 0.02901 0.03116 0.03312 0.03340 0.03733 Eigenvalues --- 0.04111 0.04285 0.04727 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05462 0.06147 0.06462 Eigenvalues --- 0.08229 0.08330 0.08878 0.09344 0.11186 Eigenvalues --- 0.11770 0.12155 0.12719 0.15490 0.16209 Eigenvalues --- 0.16909 0.18905 0.23033 0.23913 0.25533 Eigenvalues --- 0.26019 0.27570 0.28227 0.29807 0.30384 Eigenvalues --- 0.30981 0.32065 0.33294 0.33987 0.35157 Eigenvalues --- 0.35181 0.36042 0.36146 0.38813 0.38930 Eigenvalues --- 0.40753 0.40991 0.43206 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 -0.56520 -0.56463 0.17154 -0.17150 -0.14995 D35 R5 D19 D15 D62 1 0.14986 0.13122 -0.11559 0.11558 -0.10620 RFO step: Lambda0=5.233724908D-09 Lambda=-3.18007957D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062049 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R2 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R3 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69179 R4 2.69179 -0.00002 0.00000 0.00000 0.00000 2.69180 R5 2.62523 0.00001 0.00000 0.00002 0.00002 2.62524 R6 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R7 2.63248 -0.00001 0.00000 -0.00029 -0.00029 2.63220 R8 4.37334 0.00000 0.00000 0.00266 0.00266 4.37600 R9 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R10 2.63193 0.00000 0.00000 0.00027 0.00027 2.63220 R11 4.37803 -0.00001 0.00000 -0.00228 -0.00228 4.37575 R12 4.44593 -0.00001 0.00000 -0.00465 -0.00465 4.44128 R13 4.44636 0.00000 0.00000 -0.00482 -0.00482 4.44154 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62030 R16 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R17 2.62016 0.00003 0.00000 0.00014 0.00014 2.62030 R18 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R19 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R20 2.86303 0.00001 0.00000 0.00013 0.00013 2.86316 R21 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R22 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R23 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R24 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R25 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R26 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R27 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A3 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A4 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A5 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A6 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A7 2.21809 0.00000 0.00000 0.00045 0.00045 2.21854 A8 1.90203 0.00001 0.00000 0.00024 0.00024 1.90228 A9 1.86486 -0.00001 0.00000 -0.00058 -0.00058 1.86428 A10 1.99427 0.00000 0.00000 0.00026 0.00026 1.99453 A11 1.54492 0.00000 0.00000 -0.00076 -0.00076 1.54416 A12 1.86571 0.00000 0.00000 -0.00017 -0.00017 1.86554 A13 2.21892 0.00000 0.00000 -0.00040 -0.00040 2.21851 A14 1.90262 -0.00002 0.00000 -0.00033 -0.00033 1.90228 A15 1.86375 0.00001 0.00000 0.00056 0.00056 1.86431 A16 1.99482 0.00001 0.00000 -0.00030 -0.00030 1.99452 A17 1.54324 0.00001 0.00000 0.00095 0.00095 1.54418 A18 1.86537 0.00001 0.00000 0.00015 0.00015 1.86552 A19 1.82299 0.00000 0.00000 0.00079 0.00079 1.82378 A20 1.82291 0.00000 0.00000 0.00096 0.00096 1.82387 A21 1.05417 0.00000 0.00000 0.00128 0.00128 1.05545 A22 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A23 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86546 A24 2.06721 0.00001 0.00000 0.00020 0.00020 2.06742 A25 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A26 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A27 2.06758 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A28 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A29 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A30 1.72684 0.00000 0.00000 0.00054 0.00054 1.72738 A31 1.73910 0.00001 0.00000 0.00014 0.00014 1.73923 A32 1.63547 0.00000 0.00000 0.00034 0.00034 1.63581 A33 2.08095 0.00000 0.00000 -0.00013 -0.00013 2.08083 A34 2.09894 0.00000 0.00000 -0.00019 -0.00019 2.09875 A35 2.01656 0.00000 0.00000 -0.00014 -0.00014 2.01642 A36 1.72780 0.00000 0.00000 -0.00046 -0.00046 1.72734 A37 1.73930 -0.00001 0.00000 0.00001 0.00001 1.73930 A38 1.63638 0.00000 0.00000 -0.00068 -0.00068 1.63570 A39 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A40 2.09848 0.00001 0.00000 0.00031 0.00031 2.09879 A41 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A42 1.87934 0.00000 0.00000 0.00015 0.00015 1.87949 A43 1.91111 0.00000 0.00000 -0.00013 -0.00013 1.91098 A44 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96751 A45 1.84429 0.00000 0.00000 -0.00002 -0.00002 1.84427 A46 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A47 1.94888 0.00000 0.00000 0.00005 0.00005 1.94892 A48 2.15606 0.00000 0.00000 -0.00025 -0.00025 2.15581 A49 1.96749 0.00000 0.00000 0.00003 0.00003 1.96753 A50 1.91119 0.00000 0.00000 -0.00017 -0.00017 1.91102 A51 1.87945 0.00000 0.00000 0.00000 0.00000 1.87944 A52 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A53 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A54 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A55 2.15607 0.00000 0.00000 -0.00040 -0.00040 2.15568 D1 -2.59551 0.00001 0.00000 0.00092 0.00092 -2.59458 D2 2.59528 0.00000 0.00000 -0.00068 -0.00069 2.59459 D3 1.57564 0.00001 0.00000 0.00076 0.00076 1.57640 D4 0.48324 0.00000 0.00000 -0.00085 -0.00085 0.48239 D5 -0.48319 0.00000 0.00000 0.00081 0.00081 -0.48238 D6 -1.57559 0.00000 0.00000 -0.00080 -0.00080 -1.57639 D7 2.23913 0.00000 0.00000 0.00158 0.00158 2.24071 D8 -1.92914 0.00000 0.00000 0.00173 0.00173 -1.92741 D9 0.15653 0.00000 0.00000 0.00165 0.00165 0.15819 D10 -2.23949 0.00000 0.00000 -0.00122 -0.00122 -2.24071 D11 1.92858 0.00001 0.00000 -0.00117 -0.00117 1.92741 D12 -0.15698 0.00000 0.00000 -0.00121 -0.00121 -0.15819 D13 0.00275 -0.00002 0.00000 -0.00278 -0.00278 -0.00004 D14 -2.50673 0.00000 0.00000 -0.00094 -0.00094 -2.50766 D15 1.76706 -0.00001 0.00000 -0.00124 -0.00124 1.76582 D16 2.50874 -0.00001 0.00000 -0.00111 -0.00111 2.50763 D17 -0.00073 0.00001 0.00000 0.00073 0.00073 0.00000 D18 -2.01013 0.00001 0.00000 0.00043 0.00043 -2.00970 D19 -1.76435 -0.00001 0.00000 -0.00149 -0.00149 -1.76584 D20 2.00936 0.00001 0.00000 0.00035 0.00035 2.00971 D21 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D22 0.09849 -0.00001 0.00000 0.00031 0.00031 0.09880 D23 2.69387 0.00000 0.00000 0.00182 0.00182 2.69569 D24 -1.91105 0.00000 0.00000 0.00095 0.00095 -1.91010 D25 0.98661 0.00000 0.00000 -0.00013 -0.00013 0.98648 D26 3.11393 0.00000 0.00000 -0.00018 -0.00018 3.11375 D27 -1.13256 -0.00001 0.00000 -0.00022 -0.00022 -1.13277 D28 -1.25605 0.00000 0.00000 -0.00021 -0.00021 -1.25626 D29 0.87126 0.00000 0.00000 -0.00026 -0.00026 0.87100 D30 2.90797 0.00000 0.00000 -0.00030 -0.00030 2.90767 D31 3.02096 0.00000 0.00000 -0.00022 -0.00022 3.02074 D32 -1.13491 0.00000 0.00000 -0.00027 -0.00027 -1.13518 D33 0.90179 0.00000 0.00000 -0.00030 -0.00030 0.90149 D34 -0.09733 -0.00001 0.00000 -0.00148 -0.00148 -0.09880 D35 -2.69580 0.00001 0.00000 0.00015 0.00015 -2.69565 D36 1.91103 0.00000 0.00000 -0.00091 -0.00091 1.91012 D37 -0.98645 0.00000 0.00000 -0.00007 -0.00007 -0.98652 D38 -3.11365 0.00000 0.00000 -0.00014 -0.00014 -3.11379 D39 1.13282 -0.00001 0.00000 -0.00010 -0.00010 1.13272 D40 1.25625 0.00000 0.00000 -0.00004 -0.00004 1.25621 D41 -0.87095 0.00000 0.00000 -0.00011 -0.00011 -0.87106 D42 -2.90767 0.00000 0.00000 -0.00007 -0.00007 -2.90773 D43 -3.02077 0.00001 0.00000 -0.00003 -0.00003 -3.02080 D44 1.13522 0.00001 0.00000 -0.00010 -0.00010 1.13512 D45 -0.90149 0.00001 0.00000 -0.00006 -0.00006 -0.90155 D46 -1.26561 0.00000 0.00000 -0.00223 -0.00223 -1.26784 D47 0.45563 0.00000 0.00000 -0.00131 -0.00131 0.45433 D48 1.26633 0.00000 0.00000 0.00123 0.00123 1.26756 D49 -0.45504 0.00000 0.00000 0.00060 0.00060 -0.45444 D50 -0.00073 0.00001 0.00000 0.00072 0.00072 -0.00001 D51 2.89964 0.00000 0.00000 0.00042 0.00042 2.90006 D52 -2.90042 0.00000 0.00000 0.00033 0.00033 -2.90009 D53 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D54 -1.13887 -0.00001 0.00000 0.00010 0.00010 -1.13877 D55 -2.99667 0.00000 0.00000 0.00035 0.00035 -2.99632 D56 0.60181 0.00000 0.00000 -0.00092 -0.00092 0.60090 D57 1.75955 0.00000 0.00000 0.00050 0.00050 1.76005 D58 -0.09825 0.00000 0.00000 0.00075 0.00075 -0.09750 D59 -2.78296 0.00000 0.00000 -0.00052 -0.00052 -2.78347 D60 1.13880 -0.00001 0.00000 0.00006 0.00006 1.13885 D61 2.99582 0.00000 0.00000 0.00052 0.00052 2.99634 D62 -0.60033 0.00000 0.00000 -0.00063 -0.00063 -0.60096 D63 -1.76032 0.00000 0.00000 0.00037 0.00037 -1.75995 D64 0.09671 0.00001 0.00000 0.00083 0.00083 0.09754 D65 2.78375 0.00000 0.00000 -0.00032 -0.00032 2.78342 D66 -1.22216 0.00000 0.00000 0.00004 0.00004 -1.22212 D67 0.95875 0.00000 0.00000 -0.00004 -0.00004 0.95871 D68 2.95591 0.00000 0.00000 -0.00002 -0.00002 2.95589 D69 0.56849 0.00000 0.00000 0.00084 0.00084 0.56933 D70 2.74940 0.00000 0.00000 0.00076 0.00076 2.75017 D71 -1.53662 0.00000 0.00000 0.00079 0.00079 -1.53584 D72 -3.01168 -0.00001 0.00000 -0.00026 -0.00026 -3.01195 D73 -0.83077 -0.00001 0.00000 -0.00035 -0.00035 -0.83112 D74 1.16639 -0.00001 0.00000 -0.00032 -0.00032 1.16607 D75 -2.95601 0.00000 0.00000 0.00029 0.00029 -2.95572 D76 -0.95882 0.00000 0.00000 0.00028 0.00028 -0.95854 D77 1.22205 0.00000 0.00000 0.00022 0.00022 1.22227 D78 1.53492 0.00000 0.00000 0.00119 0.00119 1.53612 D79 -2.75107 0.00000 0.00000 0.00117 0.00118 -2.74989 D80 -0.57020 0.00000 0.00000 0.00112 0.00112 -0.56908 D81 -1.16585 0.00000 0.00000 -0.00002 -0.00002 -1.16587 D82 0.83135 0.00000 0.00000 -0.00004 -0.00004 0.83131 D83 3.01221 0.00000 0.00000 -0.00010 -0.00010 3.01211 D84 1.76966 0.00000 0.00000 0.00173 0.00173 1.77139 D85 -2.49389 0.00000 0.00000 0.00182 0.00182 -2.49207 D86 -0.42197 0.00000 0.00000 0.00182 0.00182 -0.42015 D87 0.00087 0.00000 0.00000 -0.00103 -0.00103 -0.00016 D88 -2.15934 0.00000 0.00000 -0.00084 -0.00084 -2.16018 D89 2.08999 0.00000 0.00000 -0.00099 -0.00099 2.08900 D90 -2.08818 0.00000 0.00000 -0.00119 -0.00119 -2.08937 D91 2.03480 0.00000 0.00000 -0.00100 -0.00100 2.03380 D92 0.00094 0.00000 0.00000 -0.00115 -0.00115 -0.00021 D93 2.16099 0.00000 0.00000 -0.00118 -0.00118 2.15980 D94 0.00078 0.00000 0.00000 -0.00100 -0.00100 -0.00021 D95 -2.03308 0.00000 0.00000 -0.00115 -0.00115 -2.03422 D96 -1.77098 0.00000 0.00000 -0.00017 -0.00017 -1.77115 D97 0.42067 -0.00001 0.00000 -0.00024 -0.00024 0.42042 D98 2.49247 -0.00001 0.00000 -0.00014 -0.00014 2.49234 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-1.563855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888502 0.454513 -0.024061 2 6 0 -0.197039 1.150120 -1.356991 3 6 0 -0.196679 -0.239100 -1.357563 4 1 0 -2.965253 0.454322 -0.239026 5 1 0 0.082694 1.800536 -2.168915 6 1 0 0.083367 -0.888683 -2.170045 7 1 0 -1.720992 0.454105 1.061762 8 8 0 -1.279861 -0.693009 -0.608663 9 8 0 -1.280455 1.602839 -0.607713 10 6 0 2.661246 1.159939 -1.015855 11 6 0 2.661538 -0.247815 -1.016465 12 6 0 1.719388 -0.908991 -0.243246 13 6 0 1.718817 1.820066 -0.242075 14 1 0 3.226712 1.700898 -1.772166 15 1 0 3.227211 -0.787882 -1.773259 16 1 0 1.617346 -1.989144 -0.337749 17 1 0 1.616327 2.900256 -0.335674 18 6 0 1.272141 1.233970 1.081767 19 1 0 1.961361 1.596678 1.856989 20 1 0 0.289065 1.638034 1.347310 21 6 0 1.272588 -0.324207 1.081136 22 1 0 0.289795 -0.729040 1.346564 23 1 0 1.962181 -0.687142 1.855921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.097999 3.065451 3.065446 0.000000 5 H 3.209017 1.077271 2.212794 3.850552 0.000000 6 H 3.209001 2.212781 1.077270 3.850530 2.689220 7 H 1.098668 2.942319 2.942312 1.800064 3.937441 8 O 1.424432 2.264867 1.392899 2.072087 3.241714 9 O 1.424438 1.392898 2.264859 2.072092 2.081974 10 C 4.709723 2.878588 3.200284 5.723535 2.896350 11 C 4.709670 3.200257 2.878512 5.723477 3.489172 12 C 3.863166 3.025402 2.315549 4.878985 3.705199 13 C 3.863291 2.315680 3.025492 4.879116 2.527844 14 H 5.547500 3.492535 3.956652 6.499608 3.170518 15 H 5.547410 3.956592 3.492419 6.499504 4.091997 16 H 4.284953 3.766407 2.719074 5.194274 4.479956 17 H 4.285159 2.719257 3.766537 5.194497 2.631005 18 C 3.438033 2.848344 3.205885 4.506423 3.507523 19 H 4.434449 3.897150 4.284923 5.474466 4.447342 20 H 2.832522 2.790628 3.328051 3.808965 3.526023 21 C 3.438074 3.205918 2.848376 4.506465 4.061184 22 H 2.832735 3.328282 2.790878 3.809170 4.335925 23 H 4.434576 4.284924 3.897166 5.474609 5.091201 6 7 8 9 10 6 H 0.000000 7 H 3.937432 0.000000 8 O 2.081968 2.073834 0.000000 9 O 3.241694 2.073839 2.295848 0.000000 10 C 3.489194 4.900889 4.373962 3.987449 0.000000 11 C 2.896278 4.900847 3.987371 4.373936 1.407754 12 C 2.527752 3.923939 3.029137 3.929527 2.400936 13 C 3.705279 3.924045 3.929631 3.029276 1.386606 14 H 4.092049 5.836559 5.233902 4.656192 1.088299 15 H 3.170388 5.836489 4.656070 5.233842 2.165176 16 H 2.630859 4.367219 3.185462 4.623037 3.386190 17 H 4.480061 4.367399 4.623199 3.185693 2.140842 18 C 4.061173 3.093127 3.617114 3.083205 2.516965 19 H 5.091256 3.936698 4.672004 4.072366 2.988948 20 H 4.335713 2.350224 3.423612 2.507338 3.382362 21 C 3.507572 3.093165 3.083250 3.617146 2.920349 22 H 3.526279 2.350364 2.507594 3.423820 3.843572 23 H 4.447355 3.936865 4.072474 4.672066 3.485326 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400945 2.729057 0.000000 14 H 2.165176 3.379518 2.151540 0.000000 15 H 1.088299 2.151543 3.379522 2.488781 0.000000 16 H 2.140845 1.089070 3.811762 4.273643 2.468883 17 H 3.386191 3.811761 1.089071 2.468868 4.273635 18 C 2.920393 2.558900 1.515120 3.490459 4.007663 19 H 3.485562 3.278401 2.124806 3.844833 4.524069 20 H 3.843500 3.326114 2.145571 4.285424 4.925011 21 C 2.516933 1.515121 2.558890 4.007616 3.490433 22 H 3.382404 2.145604 3.326232 4.925095 4.285461 23 H 2.988765 2.124775 3.278248 4.523803 3.844659 16 17 18 19 20 16 H 0.000000 17 H 4.889400 0.000000 18 C 3.538736 2.214523 0.000000 19 H 4.218215 2.574128 1.098886 0.000000 20 H 4.214283 2.487421 1.095546 1.748731 0.000000 21 C 2.214522 3.538738 1.558177 2.183153 2.211008 22 H 2.487402 4.214427 2.211001 2.909232 2.367074 23 H 2.574161 4.218072 2.183149 2.283821 2.909373 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 -2.404119 0.000040 0.418650 2 6 0 -0.758503 0.694555 -0.971032 3 6 0 -0.758508 -0.694665 -0.970932 4 1 0 -3.487520 0.000031 0.240202 5 1 0 -0.506211 1.344505 -1.792267 6 1 0 -0.506245 -1.344714 -1.792096 7 1 0 -2.200004 0.000113 1.498191 8 8 0 -1.815870 -1.147925 -0.185625 9 8 0 -1.815862 1.147923 -0.185785 10 6 0 2.109682 0.703784 -0.726705 11 6 0 2.109604 -0.703971 -0.726633 12 6 0 1.193963 -1.364524 0.078314 13 6 0 1.194109 1.364533 0.078162 14 1 0 2.649395 1.244227 -1.501963 15 1 0 2.649240 -1.244553 -1.501848 16 1 0 1.088517 -2.444695 -0.012154 17 1 0 1.088781 2.444705 -0.012451 18 6 0 0.792288 0.779195 1.416633 19 1 0 1.507408 1.142096 2.167938 20 1 0 -0.181151 1.183648 1.715054 21 6 0 0.792327 -0.778982 1.416754 22 1 0 -0.181034 -1.183426 1.715448 23 1 0 1.507624 -1.141725 2.167966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100672 1.0127446 0.9486831 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5337420566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000481 0.000041 0.000114 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002041 0.000000619 -0.000000495 2 6 -0.000000037 0.000002256 -0.000001172 3 6 0.000006039 -0.000002697 -0.000000211 4 1 0.000000388 0.000000386 -0.000000226 5 1 0.000001120 -0.000000211 0.000000753 6 1 0.000000717 -0.000000490 -0.000000264 7 1 0.000001021 0.000000295 -0.000001802 8 8 -0.000002334 -0.000001671 -0.000000298 9 8 -0.000001560 0.000002287 0.000001124 10 6 -0.000002291 0.000001309 0.000003819 11 6 0.000002056 -0.000000047 0.000000206 12 6 -0.000002404 0.000000695 0.000000092 13 6 0.000001784 -0.000003564 -0.000001012 14 1 -0.000000890 -0.000000159 -0.000000749 15 1 -0.000000689 0.000000279 -0.000000411 16 1 0.000000740 -0.000000036 -0.000001527 17 1 -0.000000860 -0.000000243 -0.000001809 18 6 0.000000086 0.000000937 -0.000000077 19 1 0.000000623 0.000000531 0.000000197 20 1 -0.000000781 0.000001042 0.000001450 21 6 0.000000292 -0.000000012 0.000002992 22 1 -0.000000267 -0.000001169 -0.000001606 23 1 -0.000000713 -0.000000336 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003506 RMS 0.000000688 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 --- -0.03851 0.00091 0.00105 0.00219 0.00479 Eigenvalues --- 0.00515 0.01369 0.01410 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02302 0.02350 0.02529 Eigenvalues --- 0.02900 0.03116 0.03310 0.03340 0.03733 Eigenvalues --- 0.04111 0.04285 0.04727 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05459 0.06143 0.06462 Eigenvalues --- 0.08229 0.08331 0.08880 0.09350 0.11186 Eigenvalues --- 0.11771 0.12155 0.12719 0.15490 0.16211 Eigenvalues --- 0.16908 0.18915 0.23058 0.23913 0.25533 Eigenvalues --- 0.26019 0.27573 0.28226 0.29807 0.30384 Eigenvalues --- 0.30981 0.32066 0.33297 0.33995 0.35157 Eigenvalues --- 0.35182 0.36042 0.36146 0.38813 0.38930 Eigenvalues --- 0.40754 0.40995 0.43206 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 -0.56520 -0.56498 0.17131 -0.17098 -0.14993 D35 R5 D15 D19 D56 1 0.14965 0.13085 0.11631 -0.11582 0.10642 RFO step: Lambda0=6.427887389D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006382 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R4 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R8 4.37600 0.00000 0.00000 -0.00010 -0.00010 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37575 0.00000 0.00000 0.00012 0.00012 4.37587 R12 4.44128 0.00000 0.00000 -0.00005 -0.00005 4.44123 R13 4.44154 0.00000 0.00000 -0.00038 -0.00038 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A5 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00001 0.00001 1.90228 A9 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A12 1.86554 0.00000 0.00000 0.00002 0.00002 1.86556 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A15 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A19 1.82378 0.00000 0.00000 0.00018 0.00018 1.82395 A20 1.82387 0.00000 0.00000 0.00008 0.00008 1.82395 A21 1.05545 0.00000 0.00000 0.00006 0.00006 1.05552 A22 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72738 0.00000 0.00000 -0.00003 -0.00003 1.72735 A31 1.73923 0.00000 0.00000 0.00000 0.00000 1.73924 A32 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63578 A33 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A34 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A35 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.72734 0.00000 0.00000 0.00000 0.00000 1.72735 A37 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73925 A38 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A39 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A40 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A41 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A42 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87946 A43 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A44 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A46 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A47 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A48 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15568 A49 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A50 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A51 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A52 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A55 2.15568 0.00000 0.00000 0.00003 0.00003 2.15571 D1 -2.59458 0.00000 0.00000 0.00005 0.00005 -2.59453 D2 2.59459 0.00000 0.00000 -0.00006 -0.00006 2.59454 D3 1.57640 0.00000 0.00000 0.00005 0.00005 1.57645 D4 0.48239 0.00000 0.00000 -0.00006 -0.00006 0.48233 D5 -0.48238 0.00000 0.00000 0.00006 0.00006 -0.48233 D6 -1.57639 0.00000 0.00000 -0.00005 -0.00005 -1.57644 D7 2.24071 0.00000 0.00000 0.00017 0.00017 2.24088 D8 -1.92741 0.00000 0.00000 0.00018 0.00018 -1.92724 D9 0.15819 0.00000 0.00000 0.00016 0.00016 0.15835 D10 -2.24071 0.00000 0.00000 -0.00016 -0.00016 -2.24087 D11 1.92741 0.00000 0.00000 -0.00017 -0.00017 1.92724 D12 -0.15819 0.00000 0.00000 -0.00016 -0.00016 -0.15835 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 -2.50766 0.00000 0.00000 0.00003 0.00003 -2.50764 D15 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D16 2.50763 0.00000 0.00000 0.00002 0.00002 2.50765 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 -2.00970 0.00000 0.00000 -0.00004 -0.00004 -2.00974 D19 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D20 2.00971 0.00000 0.00000 0.00004 0.00004 2.00975 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 0.09880 0.00000 0.00000 0.00009 0.00009 0.09889 D23 2.69569 0.00000 0.00000 0.00008 0.00008 2.69576 D24 -1.91010 0.00000 0.00000 0.00007 0.00007 -1.91003 D25 0.98648 0.00000 0.00000 0.00002 0.00002 0.98651 D26 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D27 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13275 D28 -1.25626 0.00000 0.00000 0.00003 0.00003 -1.25623 D29 0.87100 0.00000 0.00000 0.00002 0.00002 0.87103 D30 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D31 3.02074 0.00000 0.00000 0.00004 0.00004 3.02079 D32 -1.13518 0.00000 0.00000 0.00003 0.00003 -1.13515 D33 0.90149 0.00000 0.00000 0.00005 0.00005 0.90154 D34 -0.09880 0.00000 0.00000 -0.00011 -0.00011 -0.09891 D35 -2.69565 0.00000 0.00000 -0.00012 -0.00012 -2.69578 D36 1.91012 0.00000 0.00000 -0.00010 -0.00010 1.91002 D37 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D38 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D39 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D40 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D41 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D42 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D43 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D44 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D45 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D46 -1.26784 0.00000 0.00000 0.00008 0.00008 -1.26775 D47 0.45433 0.00000 0.00000 0.00010 0.00010 0.45442 D48 1.26756 0.00000 0.00000 0.00020 0.00020 1.26776 D49 -0.45444 0.00000 0.00000 0.00002 0.00002 -0.45442 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.90006 0.00000 0.00000 -0.00003 -0.00003 2.90002 D52 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D55 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D56 0.60090 0.00000 0.00000 0.00004 0.00004 0.60094 D57 1.76005 0.00000 0.00000 -0.00010 -0.00010 1.75995 D58 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D59 -2.78347 0.00000 0.00000 -0.00001 -0.00001 -2.78349 D60 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D61 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D62 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D63 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D64 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D65 2.78342 0.00000 0.00000 0.00007 0.00007 2.78349 D66 -1.22212 0.00000 0.00000 -0.00007 -0.00007 -1.22220 D67 0.95871 0.00000 0.00000 -0.00008 -0.00008 0.95863 D68 2.95589 0.00000 0.00000 -0.00009 -0.00009 2.95580 D69 0.56933 0.00000 0.00000 -0.00013 -0.00013 0.56921 D70 2.75017 0.00000 0.00000 -0.00014 -0.00014 2.75003 D71 -1.53584 0.00000 0.00000 -0.00014 -0.00014 -1.53598 D72 -3.01195 0.00000 0.00000 -0.00006 -0.00006 -3.01201 D73 -0.83112 0.00000 0.00000 -0.00007 -0.00007 -0.83119 D74 1.16607 0.00000 0.00000 -0.00008 -0.00008 1.16599 D75 -2.95572 0.00000 0.00000 -0.00011 -0.00011 -2.95582 D76 -0.95854 0.00000 0.00000 -0.00011 -0.00011 -0.95865 D77 1.22227 0.00000 0.00000 -0.00009 -0.00009 1.22218 D78 1.53612 0.00000 0.00000 -0.00016 -0.00016 1.53596 D79 -2.74989 0.00000 0.00000 -0.00016 -0.00016 -2.75005 D80 -0.56908 0.00000 0.00000 -0.00013 -0.00013 -0.56922 D81 -1.16587 0.00000 0.00000 -0.00013 -0.00013 -1.16600 D82 0.83131 0.00000 0.00000 -0.00013 -0.00013 0.83118 D83 3.01211 0.00000 0.00000 -0.00011 -0.00011 3.01201 D84 1.77139 0.00000 0.00000 -0.00015 -0.00015 1.77125 D85 -2.49207 0.00000 0.00000 -0.00017 -0.00017 -2.49223 D86 -0.42015 0.00000 0.00000 -0.00017 -0.00017 -0.42032 D87 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00001 D88 -2.16018 0.00000 0.00000 0.00019 0.00019 -2.15998 D89 2.08900 0.00000 0.00000 0.00019 0.00019 2.08919 D90 -2.08937 0.00000 0.00000 0.00020 0.00020 -2.08917 D91 2.03380 0.00000 0.00000 0.00023 0.00023 2.03403 D92 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00002 D93 2.15980 0.00000 0.00000 0.00020 0.00020 2.16000 D94 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00002 D95 -2.03422 0.00000 0.00000 0.00023 0.00023 -2.03399 D96 -1.77115 0.00000 0.00000 -0.00010 -0.00010 -1.77125 D97 0.42042 0.00000 0.00000 -0.00012 -0.00012 0.42031 D98 2.49234 0.00000 0.00000 -0.00011 -0.00011 2.49222 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.291497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3155 -DE/DX = 0.0 ! ! R12 R(7,20) 2.3502 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,21) 1.5151 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.06 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7873 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7872 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.887 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1128 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9924 -DE/DX = 0.0 ! ! A9 A(3,2,13) 106.8156 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.4737 -DE/DX = 0.0 ! ! A12 A(9,2,13) 106.8875 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1115 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9929 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8171 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2777 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4753 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,7,20) 104.4946 -DE/DX = 0.0 ! ! A20 A(1,7,22) 104.5001 -DE/DX = 0.0 ! ! A21 A(20,7,22) 60.4729 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8827 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8829 -DE/DX = 0.0 ! ! A24 A(11,10,13) 118.4542 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.7792 -DE/DX = 0.0 ! ! A26 A(13,10,14) 120.2857 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4537 -DE/DX = 0.0 ! ! A28 A(10,11,15) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,15) 120.2862 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9716 -DE/DX = 0.0 ! ! A31 A(3,12,16) 99.6508 -DE/DX = 0.0 ! ! A32 A(3,12,21) 93.7252 -DE/DX = 0.0 ! ! A33 A(11,12,16) 119.2225 -DE/DX = 0.0 ! ! A34 A(11,12,21) 120.2494 -DE/DX = 0.0 ! ! A35 A(16,12,21) 115.5326 -DE/DX = 0.0 ! ! A36 A(2,13,10) 98.9695 -DE/DX = 0.0 ! ! A37 A(2,13,17) 99.6548 -DE/DX = 0.0 ! ! A38 A(2,13,18) 93.7186 -DE/DX = 0.0 ! ! A39 A(10,13,17) 119.2219 -DE/DX = 0.0 ! ! A40 A(10,13,18) 120.2519 -DE/DX = 0.0 ! ! A41 A(17,13,18) 115.5328 -DE/DX = 0.0 ! ! A42 A(13,18,19) 107.6867 -DE/DX = 0.0 ! ! A43 A(13,18,20) 109.4909 -DE/DX = 0.0 ! ! A44 A(13,18,21) 112.7303 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.669 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2794 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6651 -DE/DX = 0.0 ! ! A48 A(7,20,18) 123.5191 -DE/DX = 0.0 ! ! A49 A(12,21,18) 112.7309 -DE/DX = 0.0 ! ! A50 A(12,21,22) 109.4934 -DE/DX = 0.0 ! ! A51 A(12,21,23) 107.6842 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6644 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2791 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6693 -DE/DX = 0.0 ! ! A55 A(7,22,21) 123.5111 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.6587 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.6592 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 90.3212 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 27.6391 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -27.6386 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -90.3207 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3834 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4326 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0635 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3834 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4327 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0634 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6786 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1739 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.6768 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.1473 -DE/DX = 0.0 ! ! D19 D(13,2,3,6) -101.1753 -DE/DX = 0.0 ! ! D20 D(13,2,3,8) 115.1482 -DE/DX = 0.0 ! ! D21 D(13,2,3,12) 0.0007 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6607 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4514 -DE/DX = 0.0 ! ! D24 D(13,2,9,1) -109.4409 -DE/DX = 0.0 ! ! D25 D(3,2,13,10) 56.5213 -DE/DX = 0.0 ! ! D26 D(3,2,13,17) 178.4045 -DE/DX = 0.0 ! ! D27 D(3,2,13,18) -64.9031 -DE/DX = 0.0 ! ! D28 D(5,2,13,10) -71.9783 -DE/DX = 0.0 ! ! D29 D(5,2,13,17) 49.9049 -DE/DX = 0.0 ! ! D30 D(5,2,13,18) 166.5972 -DE/DX = 0.0 ! ! D31 D(9,2,13,10) 173.0759 -DE/DX = 0.0 ! ! D32 D(9,2,13,17) -65.0409 -DE/DX = 0.0 ! ! D33 D(9,2,13,18) 51.6514 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.661 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4494 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.4418 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.5237 -DE/DX = 0.0 ! ! D38 D(2,3,12,16) -178.407 -DE/DX = 0.0 ! ! D39 D(2,3,12,21) 64.9001 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.9755 -DE/DX = 0.0 ! ! D41 D(6,3,12,16) -49.9078 -DE/DX = 0.0 ! ! D42 D(6,3,12,21) -166.6008 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -173.0789 -DE/DX = 0.0 ! ! D44 D(8,3,12,16) 65.0378 -DE/DX = 0.0 ! ! D45 D(8,3,12,21) -51.6551 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -72.6418 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 26.0309 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 72.6258 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -26.0377 -DE/DX = 0.0 ! ! D50 D(13,10,11,12) -0.0006 -DE/DX = 0.0 ! ! D51 D(13,10,11,15) 166.161 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -166.163 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) -0.0013 -DE/DX = 0.0 ! ! D54 D(11,10,13,2) -65.2467 -DE/DX = 0.0 ! ! D55 D(11,10,13,17) -171.6763 -DE/DX = 0.0 ! ! D56 D(11,10,13,18) 34.4287 -DE/DX = 0.0 ! ! D57 D(14,10,13,2) 100.8433 -DE/DX = 0.0 ! ! D58 D(14,10,13,17) -5.5863 -DE/DX = 0.0 ! ! D59 D(14,10,13,18) -159.4812 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.2515 -DE/DX = 0.0 ! ! D61 D(10,11,12,16) 171.6779 -DE/DX = 0.0 ! ! D62 D(10,11,12,21) -34.4324 -DE/DX = 0.0 ! ! D63 D(15,11,12,3) -100.8378 -DE/DX = 0.0 ! ! D64 D(15,11,12,16) 5.5887 -DE/DX = 0.0 ! ! D65 D(15,11,12,21) 159.4784 -DE/DX = 0.0 ! ! D66 D(3,12,21,18) -70.0226 -DE/DX = 0.0 ! ! D67 D(3,12,21,22) 54.9299 -DE/DX = 0.0 ! ! D68 D(3,12,21,23) 169.36 -DE/DX = 0.0 ! ! D69 D(11,12,21,18) 32.6205 -DE/DX = 0.0 ! ! D70 D(11,12,21,22) 157.573 -DE/DX = 0.0 ! ! D71 D(11,12,21,23) -87.997 -DE/DX = 0.0 ! ! D72 D(16,12,21,18) -172.5719 -DE/DX = 0.0 ! ! D73 D(16,12,21,22) -47.6194 -DE/DX = 0.0 ! ! D74 D(16,12,21,23) 66.8107 -DE/DX = 0.0 ! ! D75 D(2,13,18,19) -169.35 -DE/DX = 0.0 ! ! D76 D(2,13,18,20) -54.9202 -DE/DX = 0.0 ! ! D77 D(2,13,18,21) 70.0309 -DE/DX = 0.0 ! ! D78 D(10,13,18,19) 88.013 -DE/DX = 0.0 ! ! D79 D(10,13,18,20) -157.5572 -DE/DX = 0.0 ! ! D80 D(10,13,18,21) -32.6062 -DE/DX = 0.0 ! ! D81 D(17,13,18,19) -66.7995 -DE/DX = 0.0 ! ! D82 D(17,13,18,20) 47.6304 -DE/DX = 0.0 ! ! D83 D(17,13,18,21) 172.5814 -DE/DX = 0.0 ! ! D84 D(13,18,20,7) 101.4933 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -142.7849 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -24.0725 -DE/DX = 0.0 ! ! D87 D(13,18,21,12) -0.0091 -DE/DX = 0.0 ! ! D88 D(13,18,21,22) -123.7691 -DE/DX = 0.0 ! ! D89 D(13,18,21,23) 119.6909 -DE/DX = 0.0 ! ! D90 D(19,18,21,12) -119.712 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.528 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -0.012 -DE/DX = 0.0 ! ! D93 D(20,18,21,12) 123.7477 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -0.0123 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5524 -DE/DX = 0.0 ! ! D96 D(12,21,22,7) -101.4795 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 24.0885 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) 142.8003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888502 0.454513 -0.024061 2 6 0 -0.197039 1.150120 -1.356991 3 6 0 -0.196679 -0.239100 -1.357563 4 1 0 -2.965253 0.454322 -0.239026 5 1 0 0.082694 1.800536 -2.168915 6 1 0 0.083367 -0.888683 -2.170045 7 1 0 -1.720992 0.454105 1.061762 8 8 0 -1.279861 -0.693009 -0.608663 9 8 0 -1.280455 1.602839 -0.607713 10 6 0 2.661246 1.159939 -1.015855 11 6 0 2.661538 -0.247815 -1.016465 12 6 0 1.719388 -0.908991 -0.243246 13 6 0 1.718817 1.820066 -0.242075 14 1 0 3.226712 1.700898 -1.772166 15 1 0 3.227211 -0.787882 -1.773259 16 1 0 1.617346 -1.989144 -0.337749 17 1 0 1.616327 2.900256 -0.335674 18 6 0 1.272141 1.233970 1.081767 19 1 0 1.961361 1.596678 1.856989 20 1 0 0.289065 1.638034 1.347310 21 6 0 1.272588 -0.324207 1.081136 22 1 0 0.289795 -0.729040 1.346564 23 1 0 1.962181 -0.687142 1.855921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.097999 3.065451 3.065446 0.000000 5 H 3.209017 1.077271 2.212794 3.850552 0.000000 6 H 3.209001 2.212781 1.077270 3.850530 2.689220 7 H 1.098668 2.942319 2.942312 1.800064 3.937441 8 O 1.424432 2.264867 1.392899 2.072087 3.241714 9 O 1.424438 1.392898 2.264859 2.072092 2.081974 10 C 4.709723 2.878588 3.200284 5.723535 2.896350 11 C 4.709670 3.200257 2.878512 5.723477 3.489172 12 C 3.863166 3.025402 2.315549 4.878985 3.705199 13 C 3.863291 2.315680 3.025492 4.879116 2.527844 14 H 5.547500 3.492535 3.956652 6.499608 3.170518 15 H 5.547410 3.956592 3.492419 6.499504 4.091997 16 H 4.284953 3.766407 2.719074 5.194274 4.479956 17 H 4.285159 2.719257 3.766537 5.194497 2.631005 18 C 3.438033 2.848344 3.205885 4.506423 3.507523 19 H 4.434449 3.897150 4.284923 5.474466 4.447342 20 H 2.832522 2.790628 3.328051 3.808965 3.526023 21 C 3.438074 3.205918 2.848376 4.506465 4.061184 22 H 2.832735 3.328282 2.790878 3.809170 4.335925 23 H 4.434576 4.284924 3.897166 5.474609 5.091201 6 7 8 9 10 6 H 0.000000 7 H 3.937432 0.000000 8 O 2.081968 2.073834 0.000000 9 O 3.241694 2.073839 2.295848 0.000000 10 C 3.489194 4.900889 4.373962 3.987449 0.000000 11 C 2.896278 4.900847 3.987371 4.373936 1.407754 12 C 2.527752 3.923939 3.029137 3.929527 2.400936 13 C 3.705279 3.924045 3.929631 3.029276 1.386606 14 H 4.092049 5.836559 5.233902 4.656192 1.088299 15 H 3.170388 5.836489 4.656070 5.233842 2.165176 16 H 2.630859 4.367219 3.185462 4.623037 3.386190 17 H 4.480061 4.367399 4.623199 3.185693 2.140842 18 C 4.061173 3.093127 3.617114 3.083205 2.516965 19 H 5.091256 3.936698 4.672004 4.072366 2.988948 20 H 4.335713 2.350224 3.423612 2.507338 3.382362 21 C 3.507572 3.093165 3.083250 3.617146 2.920349 22 H 3.526279 2.350364 2.507594 3.423820 3.843572 23 H 4.447355 3.936865 4.072474 4.672066 3.485326 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400945 2.729057 0.000000 14 H 2.165176 3.379518 2.151540 0.000000 15 H 1.088299 2.151543 3.379522 2.488781 0.000000 16 H 2.140845 1.089070 3.811762 4.273643 2.468883 17 H 3.386191 3.811761 1.089071 2.468868 4.273635 18 C 2.920393 2.558900 1.515120 3.490459 4.007663 19 H 3.485562 3.278401 2.124806 3.844833 4.524069 20 H 3.843500 3.326114 2.145571 4.285424 4.925011 21 C 2.516933 1.515121 2.558890 4.007616 3.490433 22 H 3.382404 2.145604 3.326232 4.925095 4.285461 23 H 2.988765 2.124775 3.278248 4.523803 3.844659 16 17 18 19 20 16 H 0.000000 17 H 4.889400 0.000000 18 C 3.538736 2.214523 0.000000 19 H 4.218215 2.574128 1.098886 0.000000 20 H 4.214283 2.487421 1.095546 1.748731 0.000000 21 C 2.214522 3.538738 1.558177 2.183153 2.211008 22 H 2.487402 4.214427 2.211001 2.909232 2.367074 23 H 2.574161 4.218072 2.183149 2.283821 2.909373 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 -2.404119 0.000040 0.418650 2 6 0 -0.758503 0.694555 -0.971032 3 6 0 -0.758508 -0.694665 -0.970932 4 1 0 -3.487520 0.000031 0.240202 5 1 0 -0.506211 1.344505 -1.792267 6 1 0 -0.506245 -1.344714 -1.792096 7 1 0 -2.200004 0.000113 1.498191 8 8 0 -1.815870 -1.147925 -0.185625 9 8 0 -1.815862 1.147923 -0.185785 10 6 0 2.109682 0.703784 -0.726705 11 6 0 2.109604 -0.703971 -0.726633 12 6 0 1.193963 -1.364524 0.078314 13 6 0 1.194109 1.364533 0.078162 14 1 0 2.649395 1.244227 -1.501963 15 1 0 2.649240 -1.244553 -1.501848 16 1 0 1.088517 -2.444695 -0.012154 17 1 0 1.088781 2.444705 -0.012451 18 6 0 0.792288 0.779195 1.416633 19 1 0 1.507408 1.142096 2.167938 20 1 0 -0.181151 1.183648 1.715054 21 6 0 0.792327 -0.778982 1.416754 22 1 0 -0.181034 -1.183426 1.715448 23 1 0 1.507624 -1.141725 2.167966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100672 1.0127446 0.9486831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX 0.00004 0.00015 0.00077 0.00008 0.00000 4 2PY 0.00041 -0.00011 0.00000 0.00000 -0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00072 -0.00276 -0.01350 0.00274 0.00000 7 3PX -0.00011 -0.00041 -0.00060 0.00136 0.00000 8 3PY -0.00110 0.00029 0.00000 0.00000 -0.00025 9 3PZ 0.00015 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 -0.00003 0.00000 0.00000 0.00002 14 4XZ -0.00002 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ -0.00016 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70095 0.70345 17 2S 0.00023 0.00021 -0.00038 0.03455 0.03566 18 2PX -0.00025 -0.00010 -0.00006 -0.00041 -0.00036 19 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00008 0.00002 0.00060 0.00067 21 3S -0.00207 -0.00090 0.00089 -0.00713 -0.01900 22 3PX 0.00109 0.00018 -0.00066 -0.00005 0.00024 23 3PY -0.00052 -0.00037 -0.00057 -0.00048 0.00480 24 3PZ -0.00096 -0.00007 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 26 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00590 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 29 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 30 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70311 -0.70129 32 2S -0.00010 0.00029 -0.00038 0.03466 -0.03555 33 2PX 0.00017 -0.00020 -0.00006 -0.00041 0.00036 34 2PY 0.00006 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 36 3S 0.00137 -0.00179 0.00089 -0.00719 0.01898 37 3PX -0.00086 0.00069 -0.00066 -0.00005 -0.00024 38 3PY -0.00028 0.00058 0.00057 0.00047 0.00480 39 3PZ 0.00081 -0.00053 0.00080 -0.00081 0.00264 40 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 41 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00588 42 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 43 4XY -0.00002 0.00008 -0.00004 0.00009 0.00002 44 4XZ 0.00005 -0.00005 -0.00018 -0.00019 0.00019 45 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00004 0.00017 -0.00018 -0.00007 0.00000 47 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0.24764 8 3PY 0.09849 9 3PZ 0.23701 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01768 14 4XZ 0.00681 15 4YZ 0.01937 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75708 20 2PZ 0.65430 21 3S 0.49498 22 3PX 0.25386 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00526 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75710 35 2PZ 0.65429 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00742 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30933 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52971 51 2S 0.30213 52 7 H 1S 0.54160 53 2S 0.31784 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52122 61 3PY 0.55960 62 3PZ 0.56879 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96357 73 2PZ 1.01235 74 3S 1.00625 75 3PX 0.52122 76 3PY 0.55961 77 3PZ 0.56878 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74796 88 2PZ 0.68315 89 3S 0.50002 90 3PX 0.32197 91 3PY 0.20202 92 3PZ 0.30110 93 4XX -0.01176 94 4YY 0.00154 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64895 102 2PY 0.74795 103 2PZ 0.68316 104 3S 0.50002 105 3PX 0.32196 106 3PY 0.20204 107 3PZ 0.30110 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61236 117 2PY 0.72535 118 2PZ 0.68244 119 3S 0.59620 120 3PX 0.32767 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99262 130 2S 0.70383 131 2PX 0.61235 132 2PY 0.72536 133 2PZ 0.68244 134 3S 0.59619 135 3PX 0.32768 136 3PY 0.24310 137 3PZ 0.25796 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00662 143 4YZ 0.00631 144 14 H 1S 0.53307 145 2S 0.35110 146 15 H 1S 0.53307 147 2S 0.35110 148 16 H 1S 0.53359 149 2S 0.34361 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32409 169 20 H 1S 0.53199 170 2S 0.32147 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58934 177 3PX 0.33283 178 3PY 0.27009 179 3PZ 0.28728 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669064 -0.058175 -0.058175 0.366223 0.005649 0.005649 2 C -0.058175 4.923718 0.490222 0.003982 0.381030 -0.042178 3 C -0.058175 0.490222 4.923716 0.003982 -0.042178 0.381031 4 H 0.366223 0.003982 0.003982 0.618307 0.000081 0.000081 5 H 0.005649 0.381030 -0.042178 0.000081 0.540695 -0.000192 6 H 0.005649 -0.042178 0.381031 0.000081 -0.000192 0.540701 7 H 0.360623 0.004888 0.004887 -0.072753 -0.000394 -0.000394 8 O 0.255655 -0.039175 0.230646 -0.035473 0.002500 -0.036733 9 O 0.255652 0.230648 -0.039176 -0.035472 -0.036732 0.002500 10 C -0.000126 -0.016889 -0.022832 0.000006 -0.004214 0.002106 11 C -0.000126 -0.022838 -0.016901 0.000006 0.002106 -0.004215 12 C 0.000260 -0.006324 0.109664 -0.000074 0.001041 -0.018630 13 C 0.000261 0.109653 -0.006324 -0.000074 -0.018624 0.001041 14 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 H -0.000038 0.001100 -0.008904 0.000000 -0.000034 -0.000380 17 H -0.000038 -0.008901 0.001099 0.000000 -0.000380 -0.000034 18 C -0.000448 -0.004117 -0.014420 0.000065 0.000461 0.000286 19 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 20 H -0.000292 -0.010512 0.000553 0.000259 0.000522 -0.000050 21 C -0.000448 -0.014422 -0.004124 0.000065 0.000286 0.000461 22 H -0.000291 0.000553 -0.010504 0.000259 -0.000050 0.000522 23 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.360623 0.255655 0.255652 -0.000126 -0.000126 0.000260 2 C 0.004888 -0.039175 0.230648 -0.016889 -0.022838 -0.006324 3 C 0.004887 0.230646 -0.039176 -0.022832 -0.016901 0.109664 4 H -0.072753 -0.035473 -0.035472 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H -0.000394 -0.036733 0.002500 0.002106 -0.004215 -0.018630 7 H 0.665530 -0.050942 -0.050941 -0.000062 -0.000062 0.000714 8 O -0.050942 8.190571 -0.042485 0.000474 0.000580 -0.010798 9 O -0.050941 -0.042485 8.190563 0.000580 0.000474 -0.000389 10 C -0.000062 0.000474 0.000580 4.906210 0.509929 -0.043944 11 C -0.000062 0.000580 0.000474 0.509929 4.906252 0.553407 12 C 0.000714 -0.010798 -0.000389 -0.043944 0.553407 4.999281 13 C 0.000714 -0.000388 -0.010795 0.553428 -0.043943 -0.022710 14 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 15 H 0.000000 -0.000014 0.000001 -0.051750 0.367131 -0.052128 16 H 0.000009 0.000524 -0.000011 0.007379 -0.042416 0.361914 17 H 0.000009 -0.000011 0.000523 -0.042415 0.007379 0.000137 18 C 0.000523 0.000320 -0.004501 -0.023519 -0.031232 -0.033022 19 H 0.000088 -0.000028 0.000029 -0.005861 0.001687 0.002385 20 H -0.001804 0.000124 0.013084 0.003492 0.001074 0.001388 21 C 0.000521 -0.004495 0.000321 -0.031230 -0.023518 0.374475 22 H -0.001802 0.013075 0.000124 0.001073 0.003493 -0.033813 23 H 0.000088 0.000029 -0.000028 0.001688 -0.005865 -0.039437 13 14 15 16 17 18 1 C 0.000261 0.000000 0.000000 -0.000038 -0.000038 -0.000448 2 C 0.109653 0.000631 -0.000074 0.001100 -0.008901 -0.004117 3 C -0.006324 -0.000074 0.000631 -0.008904 0.001099 -0.014420 4 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000065 5 H -0.018624 0.000298 0.000020 -0.000034 -0.000380 0.000461 6 H 0.001041 0.000020 0.000298 -0.000380 -0.000034 0.000286 7 H 0.000714 0.000000 0.000000 0.000009 0.000009 0.000523 8 O -0.000388 0.000001 -0.000014 0.000524 -0.000011 0.000320 9 O -0.010795 -0.000014 0.000001 -0.000011 0.000523 -0.004501 10 C 0.553428 0.367130 -0.051750 0.007379 -0.042415 -0.023519 11 C -0.043943 -0.051751 0.367131 -0.042416 0.007379 -0.031232 12 C -0.022710 0.006077 -0.052128 0.361914 0.000137 -0.033022 13 C 4.999256 -0.052127 0.006077 0.000137 0.361913 0.374478 14 H -0.052127 0.624219 -0.007408 -0.000145 -0.007995 0.005698 15 H 0.006077 -0.007408 0.624219 -0.007994 -0.000145 -0.000156 16 H 0.000137 -0.000145 -0.007994 0.613632 -0.000004 0.005215 17 H 0.361913 -0.007995 -0.000145 -0.000004 0.613634 -0.051200 18 C 0.374478 0.005698 -0.000156 0.005215 -0.051200 5.060592 19 H -0.039432 -0.000050 -0.000001 -0.000112 -0.000657 0.375819 20 H -0.033819 -0.000199 0.000017 -0.000156 -0.000665 0.352743 21 C -0.033026 -0.000156 0.005698 -0.051199 0.005215 0.333679 22 H 0.001389 0.000017 -0.000199 -0.000667 -0.000156 -0.027676 23 H 0.002383 -0.000001 -0.000050 -0.000656 -0.000112 -0.034060 19 20 21 22 23 1 C -0.000014 -0.000292 -0.000448 -0.000291 -0.000014 2 C 0.002064 -0.010512 -0.014422 0.000553 0.000341 3 C 0.000341 0.000553 -0.004124 -0.010504 0.002064 4 H -0.000002 0.000259 0.000065 0.000259 -0.000002 5 H -0.000059 0.000522 0.000286 -0.000050 0.000003 6 H 0.000003 -0.000050 0.000461 0.000522 -0.000059 7 H 0.000088 -0.001804 0.000521 -0.001802 0.000088 8 O -0.000028 0.000124 -0.004495 0.013075 0.000029 9 O 0.000029 0.013084 0.000321 0.000124 -0.000028 10 C -0.005861 0.003492 -0.031230 0.001073 0.001688 11 C 0.001687 0.001074 -0.023518 0.003493 -0.005865 12 C 0.002385 0.001388 0.374475 -0.033813 -0.039437 13 C -0.039432 -0.033819 -0.033026 0.001389 0.002383 14 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 15 H -0.000001 0.000017 0.005698 -0.000199 -0.000050 16 H -0.000112 -0.000156 -0.051199 -0.000667 -0.000656 17 H -0.000657 -0.000665 0.005215 -0.000156 -0.000112 18 C 0.375819 0.352743 0.333679 -0.027676 -0.034060 19 H 0.602096 -0.042570 -0.034061 0.004405 -0.012447 20 H -0.042570 0.605948 -0.027675 -0.012412 0.004405 21 C -0.034061 -0.027675 5.060580 0.352750 0.375820 22 H 0.004405 -0.012412 0.352750 0.605942 -0.042568 23 H -0.012447 0.004405 0.375820 -0.042568 0.602094 Mulliken charges: 1 1 C 0.199149 2 C 0.074774 3 C 0.074773 4 H 0.150532 5 H 0.168164 6 H 0.168164 7 H 0.140558 8 O -0.473957 9 O -0.473955 10 C -0.110654 11 C -0.110653 12 C -0.149476 13 C -0.149468 14 H 0.115827 15 H 0.115826 16 H 0.122807 17 H 0.122803 18 C -0.285530 19 H 0.146376 20 H 0.146543 21 C -0.285519 22 H 0.146535 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242938 3 C 0.242937 8 O -0.473957 9 O -0.473955 10 C 0.005173 11 C 0.005174 12 C -0.026669 13 C -0.026665 18 C 0.007389 21 C 0.007396 Electronic spatial extent (au): = 1462.8747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3322 YYY= -0.0009 ZZZ= -4.5896 XYY= 4.5858 XXY= 0.0009 XXZ= 2.3231 XZZ= -4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3453 YYYY= -454.0210 ZZZZ= -400.8079 XXXY= -0.0008 XXXZ= -25.2450 YYYX= 0.0013 YYYZ= 0.0008 ZZZX= 1.4217 ZZZY= -0.0013 XXYY= -270.3059 XXZZ= -230.4593 YYZZ= -137.0170 XXYZ= 0.0013 YYXZ= -2.4752 ZZXY= 0.0005 N-N= 6.505337420566D+02 E-N=-2.466036020777D+03 KE= 4.958567209657D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026213 2 O -19.176831 29.026290 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296509 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721686 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756550 20 O -0.603988 1.457192 21 O -0.584676 1.408521 22 O -0.532373 1.336087 23 O -0.511538 1.178826 24 O -0.494177 0.996024 25 O -0.470195 1.352493 26 O -0.446712 1.573912 27 O -0.443552 1.142886 28 O -0.441048 1.573887 29 O -0.405579 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719155 32 O -0.384146 1.292290 33 O -0.373288 1.575025 34 O -0.355257 2.366746 35 O -0.348817 1.413657 36 O -0.328580 1.796890 37 O -0.319424 1.470128 38 O -0.317079 1.391308 39 O -0.286258 1.368466 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940052 45 V 0.112324 0.984481 46 V 0.119132 1.770434 47 V 0.122470 1.842641 48 V 0.123159 0.999997 49 V 0.135170 1.073440 50 V 0.144244 1.535429 51 V 0.145258 1.041206 52 V 0.163940 1.653337 53 V 0.171443 1.388429 54 V 0.177647 1.367774 55 V 0.192700 1.270979 56 V 0.197769 2.353304 57 V 0.203002 1.219670 58 V 0.228877 1.314511 59 V 0.236119 1.143566 60 V 0.242719 1.412577 61 V 0.249116 1.439821 62 V 0.304390 1.683470 63 V 0.313626 1.479595 64 V 0.326618 1.752269 65 V 0.370134 2.525667 66 V 0.432160 1.929591 67 V 0.473980 1.814287 68 V 0.477972 1.842655 69 V 0.491400 1.616018 70 V 0.508304 2.036360 71 V 0.523167 2.095543 72 V 0.546531 2.522611 73 V 0.547872 1.755766 74 V 0.548669 2.108123 75 V 0.568905 2.371539 76 V 0.579346 2.171901 77 V 0.607436 2.323828 78 V 0.613355 1.950983 79 V 0.618227 1.942443 80 V 0.636306 2.358902 81 V 0.663090 2.521669 82 V 0.678634 2.532039 83 V 0.712831 2.399506 84 V 0.722928 2.418492 85 V 0.740943 2.512543 86 V 0.751901 2.579582 87 V 0.775361 2.174506 88 V 0.795750 2.393716 89 V 0.798774 2.614827 90 V 0.810701 2.533104 91 V 0.828475 2.500810 92 V 0.842097 2.285739 93 V 0.854433 2.766062 94 V 0.864506 2.706415 95 V 0.880608 2.597104 96 V 0.884452 2.489160 97 V 0.885198 2.710981 98 V 0.887089 2.868319 99 V 0.898055 2.577252 100 V 0.913845 2.700569 101 V 0.937168 2.656019 102 V 0.940300 2.589395 103 V 0.951233 2.714953 104 V 1.007937 2.256273 105 V 1.014392 2.336207 106 V 1.022955 2.836226 107 V 1.027243 2.465033 108 V 1.092086 3.076114 109 V 1.099203 2.654235 110 V 1.114144 2.823476 111 V 1.149210 2.616006 112 V 1.151862 2.999940 113 V 1.189453 2.470874 114 V 1.204052 2.548129 115 V 1.251269 2.394753 116 V 1.264395 2.522644 117 V 1.367268 2.620166 118 V 1.370450 2.851787 119 V 1.398335 2.557569 120 V 1.427064 2.655246 121 V 1.432162 2.569738 122 V 1.438596 2.643763 123 V 1.475740 2.604532 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585289 2.729113 127 V 1.639985 2.848146 128 V 1.661089 2.867830 129 V 1.720439 2.847434 130 V 1.723417 2.956341 131 V 1.758454 2.890044 132 V 1.770893 3.084049 133 V 1.794191 3.089686 134 V 1.860010 3.080347 135 V 1.877778 3.223071 136 V 1.885340 3.369059 137 V 1.908420 3.243916 138 V 1.935616 3.247702 139 V 1.958247 3.419508 140 V 1.976518 3.549599 141 V 1.978375 3.699709 142 V 1.981018 3.551284 143 V 2.000538 3.502478 144 V 2.019369 3.666382 145 V 2.041591 3.521331 146 V 2.088896 3.490915 147 V 2.120238 3.689749 148 V 2.140822 3.517893 149 V 2.160211 3.640633 150 V 2.230114 3.505964 151 V 2.254877 3.549633 152 V 2.262030 3.557642 153 V 2.279893 3.600178 154 V 2.291937 3.680122 155 V 2.309604 3.817584 156 V 2.318546 3.601903 157 V 2.371177 3.779162 158 V 2.401509 3.844969 159 V 2.434363 3.875111 160 V 2.448089 3.771396 161 V 2.451440 3.854183 162 V 2.484077 3.927508 163 V 2.522260 3.909270 164 V 2.545383 4.007327 165 V 2.598901 4.362542 166 V 2.627403 4.427860 167 V 2.645180 4.262197 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765925 4.303048 173 V 2.803893 4.577645 174 V 2.866863 4.485890 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131191 4.838737 179 V 4.006231 10.862498 180 V 4.105771 10.794560 181 V 4.127667 10.147710 182 V 4.252019 10.394653 183 V 4.268091 10.250174 184 V 4.362066 10.479361 185 V 4.370179 10.258843 186 V 4.448577 10.340566 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874520 11.552611 Total kinetic energy from orbitals= 4.958567209657D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|RT1714|13-D ec-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.8 885017018,0.4545125328,-0.0240613294|C,-0.1970390237,1.1501196236,-1.3 569914939|C,-0.1966793638,-0.239100022,-1.3575629929|H,-2.9652527177,0 .4543222246,-0.2390255827|H,0.0826942785,1.8005362761,-2.168915279|H,0 .0833667238,-0.8886833254,-2.1700452427|H,-1.7209924891,0.4541054316,1 .0617620311|O,-1.2798606667,-0.6930086783,-0.6086628133|O,-1.280455218 1,1.6028391178,-0.6077126788|C,2.6612464132,1.1599394135,-1.0158546555 |C,2.6615383754,-0.2478149001,-1.0164654195|C,1.7193879588,-0.90899063 73,-0.2432463115|C,1.7188170405,1.8200659738,-0.2420749084|H,3.2267122 046,1.7008983684,-1.7721655877|H,3.2272114758,-0.7878820904,-1.7732588 793|H,1.6173463963,-1.9891436813,-0.3377486535|H,1.6163268146,2.900255 5928,-0.3356740587|C,1.2721406844,1.2339696174,1.0817674583|H,1.961361 4178,1.5966780733,1.8569891024|H,0.2890645338,1.6380343995,1.347310313 7|C,1.2725875752,-0.3242069878,1.0811364199|H,0.2897945802,-0.72903960 9,1.3465643103|H,1.962180998,-0.6871423637,1.8559212512||Version=EM64W -G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.077e-009|RMSF=1.513e-006|D ipole=-0.1111526,0.0000073,-0.1023411|Quadrupole=-1.0471194,-1.32719,2 .3743094,0.0010628,-2.0474923,-0.002039|PG=C01 [X(C9H12O2)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 22 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 15:28:20 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8885017018,0.4545125328,-0.0240613294 C,0,-0.1970390237,1.1501196236,-1.3569914939 C,0,-0.1966793638,-0.239100022,-1.3575629929 H,0,-2.9652527177,0.4543222246,-0.2390255827 H,0,0.0826942785,1.8005362761,-2.168915279 H,0,0.0833667238,-0.8886833254,-2.1700452427 H,0,-1.7209924891,0.4541054316,1.0617620311 O,0,-1.2798606667,-0.6930086783,-0.6086628133 O,0,-1.2804552181,1.6028391178,-0.6077126788 C,0,2.6612464132,1.1599394135,-1.0158546555 C,0,2.6615383754,-0.2478149001,-1.0164654195 C,0,1.7193879588,-0.9089906373,-0.2432463115 C,0,1.7188170405,1.8200659738,-0.2420749084 H,0,3.2267122046,1.7008983684,-1.7721655877 H,0,3.2272114758,-0.7878820904,-1.7732588793 H,0,1.6173463963,-1.9891436813,-0.3377486535 H,0,1.6163268146,2.9002555928,-0.3356740587 C,0,1.2721406844,1.2339696174,1.0817674583 H,0,1.9613614178,1.5966780733,1.8569891024 H,0,0.2890645338,1.6380343995,1.3473103137 C,0,1.2725875752,-0.3242069878,1.0811364199 H,0,0.2897945802,-0.729039609,1.3465643103 H,0,1.962180998,-0.6871423637,1.8559212512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.3502 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(12,21) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.06 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7873 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7872 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.887 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8871 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3907 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1128 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9924 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 106.8156 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2782 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 88.4737 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 106.8875 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1115 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9929 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8171 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2777 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4753 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8862 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 104.4946 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 104.5001 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 60.4729 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8827 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8829 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 118.4542 calculate D2E/DX2 analytically ! ! A25 A(11,10,14) 119.7792 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 120.2857 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4537 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 119.7792 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 120.2862 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9716 calculate D2E/DX2 analytically ! ! A31 A(3,12,16) 99.6508 calculate D2E/DX2 analytically ! ! A32 A(3,12,21) 93.7252 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 119.2225 calculate D2E/DX2 analytically ! ! A34 A(11,12,21) 120.2494 calculate D2E/DX2 analytically ! ! A35 A(16,12,21) 115.5326 calculate D2E/DX2 analytically ! ! A36 A(2,13,10) 98.9695 calculate D2E/DX2 analytically ! ! A37 A(2,13,17) 99.6548 calculate D2E/DX2 analytically ! ! A38 A(2,13,18) 93.7186 calculate D2E/DX2 analytically ! ! A39 A(10,13,17) 119.2219 calculate D2E/DX2 analytically ! ! A40 A(10,13,18) 120.2519 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 115.5328 calculate D2E/DX2 analytically ! ! A42 A(13,18,19) 107.6867 calculate D2E/DX2 analytically ! ! A43 A(13,18,20) 109.4909 calculate D2E/DX2 analytically ! ! A44 A(13,18,21) 112.7303 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.669 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.2794 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6651 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 123.5191 calculate D2E/DX2 analytically ! ! A49 A(12,21,18) 112.7309 calculate D2E/DX2 analytically ! ! A50 A(12,21,22) 109.4934 calculate D2E/DX2 analytically ! ! A51 A(12,21,23) 107.6842 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6644 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2791 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6693 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 123.5111 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.6587 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.6592 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 90.3212 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 27.6391 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -27.6386 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -90.3207 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3834 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4326 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0635 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3834 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4327 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0634 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.002 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.6786 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) 101.1739 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.6768 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) -115.1473 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,6) -101.1753 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,8) 115.1482 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,12) 0.0007 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6607 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4514 calculate D2E/DX2 analytically ! ! D24 D(13,2,9,1) -109.4409 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,10) 56.5213 calculate D2E/DX2 analytically ! ! D26 D(3,2,13,17) 178.4045 calculate D2E/DX2 analytically ! ! D27 D(3,2,13,18) -64.9031 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,10) -71.9783 calculate D2E/DX2 analytically ! ! D29 D(5,2,13,17) 49.9049 calculate D2E/DX2 analytically ! ! D30 D(5,2,13,18) 166.5972 calculate D2E/DX2 analytically ! ! D31 D(9,2,13,10) 173.0759 calculate D2E/DX2 analytically ! ! D32 D(9,2,13,17) -65.0409 calculate D2E/DX2 analytically ! ! D33 D(9,2,13,18) 51.6514 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.661 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4494 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) 109.4418 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) -56.5237 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,16) -178.407 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,21) 64.9001 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) 71.9755 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,16) -49.9078 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,21) -166.6008 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) -173.0789 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,16) 65.0378 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,21) -51.6551 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -72.6418 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 26.0309 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 72.6258 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -26.0377 calculate D2E/DX2 analytically ! ! D50 D(13,10,11,12) -0.0006 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,15) 166.161 calculate D2E/DX2 analytically ! ! D52 D(14,10,11,12) -166.163 calculate D2E/DX2 analytically ! ! D53 D(14,10,11,15) -0.0013 calculate D2E/DX2 analytically ! ! D54 D(11,10,13,2) -65.2467 calculate D2E/DX2 analytically ! ! D55 D(11,10,13,17) -171.6763 calculate D2E/DX2 analytically ! ! D56 D(11,10,13,18) 34.4287 calculate D2E/DX2 analytically ! ! D57 D(14,10,13,2) 100.8433 calculate D2E/DX2 analytically ! ! D58 D(14,10,13,17) -5.5863 calculate D2E/DX2 analytically ! ! D59 D(14,10,13,18) -159.4812 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) 65.2515 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,16) 171.6779 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,21) -34.4324 calculate D2E/DX2 analytically ! ! D63 D(15,11,12,3) -100.8378 calculate D2E/DX2 analytically ! ! D64 D(15,11,12,16) 5.5887 calculate D2E/DX2 analytically ! ! D65 D(15,11,12,21) 159.4784 calculate D2E/DX2 analytically ! ! D66 D(3,12,21,18) -70.0226 calculate D2E/DX2 analytically ! ! D67 D(3,12,21,22) 54.9299 calculate D2E/DX2 analytically ! ! D68 D(3,12,21,23) 169.36 calculate D2E/DX2 analytically ! ! D69 D(11,12,21,18) 32.6205 calculate D2E/DX2 analytically ! ! D70 D(11,12,21,22) 157.573 calculate D2E/DX2 analytically ! ! D71 D(11,12,21,23) -87.997 calculate D2E/DX2 analytically ! ! D72 D(16,12,21,18) -172.5719 calculate D2E/DX2 analytically ! ! D73 D(16,12,21,22) -47.6194 calculate D2E/DX2 analytically ! ! D74 D(16,12,21,23) 66.8107 calculate D2E/DX2 analytically ! ! D75 D(2,13,18,19) -169.35 calculate D2E/DX2 analytically ! ! D76 D(2,13,18,20) -54.9202 calculate D2E/DX2 analytically ! ! D77 D(2,13,18,21) 70.0309 calculate D2E/DX2 analytically ! ! D78 D(10,13,18,19) 88.013 calculate D2E/DX2 analytically ! ! D79 D(10,13,18,20) -157.5572 calculate D2E/DX2 analytically ! ! D80 D(10,13,18,21) -32.6062 calculate D2E/DX2 analytically ! ! D81 D(17,13,18,19) -66.7995 calculate D2E/DX2 analytically ! ! D82 D(17,13,18,20) 47.6304 calculate D2E/DX2 analytically ! ! D83 D(17,13,18,21) 172.5814 calculate D2E/DX2 analytically ! ! D84 D(13,18,20,7) 101.4933 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -142.7849 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -24.0725 calculate D2E/DX2 analytically ! ! D87 D(13,18,21,12) -0.0091 calculate D2E/DX2 analytically ! ! D88 D(13,18,21,22) -123.7691 calculate D2E/DX2 analytically ! ! D89 D(13,18,21,23) 119.6909 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,12) -119.712 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.528 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -0.012 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,12) 123.7477 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.0123 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5524 calculate D2E/DX2 analytically ! ! D96 D(12,21,22,7) -101.4795 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 24.0885 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 142.8003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888502 0.454513 -0.024061 2 6 0 -0.197039 1.150120 -1.356991 3 6 0 -0.196679 -0.239100 -1.357563 4 1 0 -2.965253 0.454322 -0.239026 5 1 0 0.082694 1.800536 -2.168915 6 1 0 0.083367 -0.888683 -2.170045 7 1 0 -1.720992 0.454105 1.061762 8 8 0 -1.279861 -0.693009 -0.608663 9 8 0 -1.280455 1.602839 -0.607713 10 6 0 2.661246 1.159939 -1.015855 11 6 0 2.661538 -0.247815 -1.016465 12 6 0 1.719388 -0.908991 -0.243246 13 6 0 1.718817 1.820066 -0.242075 14 1 0 3.226712 1.700898 -1.772166 15 1 0 3.227211 -0.787882 -1.773259 16 1 0 1.617346 -1.989144 -0.337749 17 1 0 1.616327 2.900256 -0.335674 18 6 0 1.272141 1.233970 1.081767 19 1 0 1.961361 1.596678 1.856989 20 1 0 0.289065 1.638034 1.347310 21 6 0 1.272588 -0.324207 1.081136 22 1 0 0.289795 -0.729040 1.346564 23 1 0 1.962181 -0.687142 1.855921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.097999 3.065451 3.065446 0.000000 5 H 3.209017 1.077271 2.212794 3.850552 0.000000 6 H 3.209001 2.212781 1.077270 3.850530 2.689220 7 H 1.098668 2.942319 2.942312 1.800064 3.937441 8 O 1.424432 2.264867 1.392899 2.072087 3.241714 9 O 1.424438 1.392898 2.264859 2.072092 2.081974 10 C 4.709723 2.878588 3.200284 5.723535 2.896350 11 C 4.709670 3.200257 2.878512 5.723477 3.489172 12 C 3.863166 3.025402 2.315549 4.878985 3.705199 13 C 3.863291 2.315680 3.025492 4.879116 2.527844 14 H 5.547500 3.492535 3.956652 6.499608 3.170518 15 H 5.547410 3.956592 3.492419 6.499504 4.091997 16 H 4.284953 3.766407 2.719074 5.194274 4.479956 17 H 4.285159 2.719257 3.766537 5.194497 2.631005 18 C 3.438033 2.848344 3.205885 4.506423 3.507523 19 H 4.434449 3.897150 4.284923 5.474466 4.447342 20 H 2.832522 2.790628 3.328051 3.808965 3.526023 21 C 3.438074 3.205918 2.848376 4.506465 4.061184 22 H 2.832735 3.328282 2.790878 3.809170 4.335925 23 H 4.434576 4.284924 3.897166 5.474609 5.091201 6 7 8 9 10 6 H 0.000000 7 H 3.937432 0.000000 8 O 2.081968 2.073834 0.000000 9 O 3.241694 2.073839 2.295848 0.000000 10 C 3.489194 4.900889 4.373962 3.987449 0.000000 11 C 2.896278 4.900847 3.987371 4.373936 1.407754 12 C 2.527752 3.923939 3.029137 3.929527 2.400936 13 C 3.705279 3.924045 3.929631 3.029276 1.386606 14 H 4.092049 5.836559 5.233902 4.656192 1.088299 15 H 3.170388 5.836489 4.656070 5.233842 2.165176 16 H 2.630859 4.367219 3.185462 4.623037 3.386190 17 H 4.480061 4.367399 4.623199 3.185693 2.140842 18 C 4.061173 3.093127 3.617114 3.083205 2.516965 19 H 5.091256 3.936698 4.672004 4.072366 2.988948 20 H 4.335713 2.350224 3.423612 2.507338 3.382362 21 C 3.507572 3.093165 3.083250 3.617146 2.920349 22 H 3.526279 2.350364 2.507594 3.423820 3.843572 23 H 4.447355 3.936865 4.072474 4.672066 3.485326 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400945 2.729057 0.000000 14 H 2.165176 3.379518 2.151540 0.000000 15 H 1.088299 2.151543 3.379522 2.488781 0.000000 16 H 2.140845 1.089070 3.811762 4.273643 2.468883 17 H 3.386191 3.811761 1.089071 2.468868 4.273635 18 C 2.920393 2.558900 1.515120 3.490459 4.007663 19 H 3.485562 3.278401 2.124806 3.844833 4.524069 20 H 3.843500 3.326114 2.145571 4.285424 4.925011 21 C 2.516933 1.515121 2.558890 4.007616 3.490433 22 H 3.382404 2.145604 3.326232 4.925095 4.285461 23 H 2.988765 2.124775 3.278248 4.523803 3.844659 16 17 18 19 20 16 H 0.000000 17 H 4.889400 0.000000 18 C 3.538736 2.214523 0.000000 19 H 4.218215 2.574128 1.098886 0.000000 20 H 4.214283 2.487421 1.095546 1.748731 0.000000 21 C 2.214522 3.538738 1.558177 2.183153 2.211008 22 H 2.487402 4.214427 2.211001 2.909232 2.367074 23 H 2.574161 4.218072 2.183149 2.283821 2.909373 21 22 23 21 C 0.000000 22 H 1.095547 0.000000 23 H 1.098887 1.748736 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 -2.404119 0.000040 0.418650 2 6 0 -0.758503 0.694555 -0.971032 3 6 0 -0.758508 -0.694665 -0.970932 4 1 0 -3.487520 0.000031 0.240202 5 1 0 -0.506211 1.344505 -1.792267 6 1 0 -0.506245 -1.344714 -1.792096 7 1 0 -2.200004 0.000113 1.498191 8 8 0 -1.815870 -1.147925 -0.185625 9 8 0 -1.815862 1.147923 -0.185785 10 6 0 2.109682 0.703784 -0.726705 11 6 0 2.109604 -0.703971 -0.726633 12 6 0 1.193963 -1.364524 0.078314 13 6 0 1.194109 1.364533 0.078162 14 1 0 2.649395 1.244227 -1.501963 15 1 0 2.649240 -1.244553 -1.501848 16 1 0 1.088517 -2.444695 -0.012154 17 1 0 1.088781 2.444705 -0.012451 18 6 0 0.792288 0.779195 1.416633 19 1 0 1.507408 1.142096 2.167938 20 1 0 -0.181151 1.183648 1.715054 21 6 0 0.792327 -0.778982 1.416754 22 1 0 -0.181034 -1.183426 1.715448 23 1 0 1.507624 -1.141725 2.167966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100672 1.0127446 0.9486831 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543125946889 0.000075424493 0.791133094707 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 -4.543125946889 0.000075424493 0.791133094707 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 -4.543125946889 0.000075424493 0.791133094707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543125946889 0.000075424493 0.791133094707 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433363148721 1.312519271491 -1.834985082544 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 -1.433363148721 1.312519271491 -1.834985082544 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 -1.433363148721 1.312519271491 -1.834985082544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433363148721 1.312519271491 -1.834985082544 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433371707310 -1.312725700450 -1.834796129263 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 -1.433371707310 -1.312725700450 -1.834796129263 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 -1.433371707310 -1.312725700450 -1.834796129263 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433371707310 -1.312725700450 -1.834796129263 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.590458256488 0.000057871664 0.453916790886 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 -6.590458256488 0.000057871664 0.453916790886 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956600842345 2.540747177462 -3.386893682369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956600842345 2.540747177462 -3.386893682369 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956663826214 -2.541141977486 -3.386571094545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.956663826214 -2.541141977486 -3.386571094545 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.157405821146 0.000213854967 2.831170326882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.157405821146 0.000213854967 2.831170326882 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431496484921 -2.169263197607 -0.350781130536 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.431496484921 -2.169263197607 -0.350781130536 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.431496484921 -2.169263197607 -0.350781130536 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431496484921 -2.169263197607 -0.350781130536 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431482302698 2.169260886259 -0.351082686628 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.431482302698 2.169260886259 -0.351082686628 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.431482302698 2.169260886259 -0.351082686628 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431482302698 2.169260886259 -0.351082686628 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986721096009 1.329958363184 -1.373273666738 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.986721096009 1.329958363184 -1.373273666738 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.986721096009 1.329958363184 -1.373273666738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986721096009 1.329958363184 -1.373273666738 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986573482674 -1.330312051918 -1.373137319144 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 34 SP 3 bf 100 - 103 3.986573482674 -1.330312051918 -1.373137319144 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 35 SP 1 bf 104 - 107 3.986573482674 -1.330312051918 -1.373137319144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986573482674 -1.330312051918 -1.373137319144 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.256262312649 -2.578575817090 0.147992170890 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 38 SP 3 bf 115 - 118 2.256262312649 -2.578575817090 0.147992170890 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 39 SP 1 bf 119 - 122 2.256262312649 -2.578575817090 0.147992170890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.256262312649 -2.578575817090 0.147992170890 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.256538369113 2.578594351521 0.147704333946 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 42 SP 3 bf 130 - 133 2.256538369113 2.578594351521 0.147704333946 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 43 SP 1 bf 134 - 137 2.256538369113 2.578594351521 0.147704333946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.256538369113 2.578594351521 0.147704333946 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 5.006631848694 2.351249146306 -2.838298012787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 5.006631848694 2.351249146306 -2.838298012787 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 5.006338117144 -2.351864860058 -2.838081412048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 5.006338117144 -2.351864860058 -2.838081412048 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 2.056999333629 -4.619804214826 -0.022967642976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 2.056999333629 -4.619804214826 -0.022967642976 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 2.057498574087 4.619822369650 -0.023529060319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 2.057498574087 4.619822369650 -0.023529060319 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.497207547319 1.472465088011 2.677049299267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.497207547319 1.472465088011 2.677049299267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.497207547319 1.472465088011 2.677049299267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.497207547319 1.472465088011 2.677049299267 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.848587432245 2.158247901696 4.096809186881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.848587432245 2.158247901696 4.096809186881 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.342325170926 2.236770754528 3.240981878805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.342325170926 2.236770754528 3.240981878805 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.497280719926 -1.472062315419 2.677277278343 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.497280719926 -1.472062315419 2.677277278343 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.497280719926 -1.472062315419 2.677277278343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.497280719926 -1.472062315419 2.677277278343 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.342103806340 -2.236351225198 3.241726516923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.342103806340 -2.236351225198 3.241726516923 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.848996370003 -2.157547990861 4.096862865203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.848996370003 -2.157547990861 4.096862865203 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5337420566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\EXO PRODUCT\TS with Jmol\Exercise 2 EXO product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.32D-13 1.22D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.54D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX 0.00004 0.00016 0.00077 0.00008 0.00000 4 2PY 0.00041 -0.00010 0.00000 0.00000 -0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00071 -0.00277 -0.01350 0.00274 0.00000 7 3PX -0.00011 -0.00041 -0.00060 0.00136 0.00000 8 3PY -0.00110 0.00028 0.00000 0.00000 -0.00025 9 3PZ 0.00014 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 -0.00003 0.00000 0.00000 0.00002 14 4XZ -0.00002 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ -0.00016 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70089 0.70351 17 2S 0.00023 0.00021 -0.00038 0.03454 0.03566 18 2PX -0.00025 -0.00010 -0.00006 -0.00041 -0.00036 19 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00008 0.00002 0.00060 0.00067 21 3S -0.00207 -0.00091 0.00089 -0.00713 -0.01900 22 3PX 0.00109 0.00019 -0.00066 -0.00005 0.00024 23 3PY -0.00052 -0.00037 -0.00057 -0.00048 0.00480 24 3PZ -0.00096 -0.00007 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 26 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00591 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 29 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 30 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70318 -0.70123 32 2S -0.00010 0.00029 -0.00038 0.03466 -0.03555 33 2PX 0.00017 -0.00020 -0.00006 -0.00041 0.00036 34 2PY 0.00006 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 36 3S 0.00138 -0.00179 0.00089 -0.00719 0.01898 37 3PX -0.00087 0.00069 -0.00066 -0.00005 -0.00024 38 3PY -0.00028 0.00058 0.00057 0.00047 0.00480 39 3PZ 0.00081 -0.00053 0.00080 -0.00081 0.00264 40 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 41 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00588 42 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 43 4XY -0.00002 0.00008 -0.00004 0.00009 0.00002 44 4XZ 0.00005 -0.00005 -0.00018 -0.00019 0.00019 45 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00004 0.00017 -0.00018 -0.00007 0.00000 47 2S 0.00003 0.00013 0.00240 0.00015 0.00000 48 5 H 1S 0.00006 0.00010 0.00006 -0.00026 -0.00012 49 2S -0.00003 0.00012 0.00039 0.00139 0.00070 50 6 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 51 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 52 7 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00004 0.00016 0.00276 -0.00005 0.00000 54 8 O 1S -0.50545 0.85439 -0.00007 -0.00003 0.00014 55 2S -0.01305 0.02218 0.00001 0.00009 0.00035 56 2PX -0.00013 0.00022 0.00009 -0.00008 0.00006 57 2PY -0.00047 0.00075 0.00000 0.00004 0.00003 58 2PZ 0.00006 -0.00007 -0.00006 0.00006 -0.00002 59 3S -0.00688 0.01126 0.00114 0.00001 -0.00352 60 3PX -0.00027 0.00025 -0.00053 0.00028 -0.00045 61 3PY -0.00011 0.00038 -0.00039 -0.00072 -0.00031 62 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00008 63 4XX 0.00421 -0.00706 -0.00010 -0.00015 0.00038 64 4YY 0.00419 -0.00717 -0.00050 -0.00004 0.00038 65 4ZZ 0.00421 -0.00707 -0.00002 -0.00008 0.00034 66 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 67 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 68 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 69 9 O 1S 0.85438 0.50546 -0.00007 -0.00003 -0.00014 70 2S 0.02211 0.01316 0.00001 0.00009 -0.00035 71 2PX 0.00023 0.00013 0.00009 -0.00008 -0.00006 72 2PY -0.00077 -0.00043 0.00000 -0.00004 0.00003 73 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 74 3S 0.01146 0.00655 0.00114 0.00000 0.00352 75 3PX 0.00036 0.00009 -0.00053 0.00028 0.00045 76 3PY -0.00028 -0.00028 0.00039 0.00072 -0.00031 77 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 78 4XX -0.00709 -0.00417 -0.00010 -0.00015 -0.00038 79 4YY -0.00713 -0.00426 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00709 -0.00417 -0.00002 -0.00008 -0.00034 81 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 82 4XZ 0.00002 0.00004 0.00020 0.00032 0.00037 83 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 85 2S 0.00011 0.00004 -0.00007 -0.00010 -0.00006 86 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 87 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 89 3S -0.00115 -0.00022 0.00019 0.00041 -0.00110 90 3PX 0.00046 0.00007 -0.00024 0.00002 0.00054 91 3PY 0.00021 -0.00017 -0.00025 0.00017 0.00035 92 3PZ -0.00028 0.00001 0.00019 -0.00007 -0.00057 93 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 94 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 96 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 97 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 98 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 100 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 101 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 102 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 103 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 104 3S 0.00090 -0.00075 0.00019 0.00040 0.00110 105 3PX -0.00037 0.00028 -0.00024 0.00002 -0.00054 106 3PY 0.00026 0.00004 0.00025 -0.00017 0.00035 107 3PZ 0.00025 -0.00013 0.00019 -0.00007 0.00056 108 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 109 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 110 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 111 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 112 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 113 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 114 12 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 115 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 116 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 118 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 119 3S -0.00090 0.00072 -0.00079 0.00149 -0.00369 120 3PX 0.00004 0.00012 0.00019 -0.00090 0.00076 121 3PY -0.00042 0.00026 -0.00067 0.00037 -0.00137 122 3PZ -0.00007 -0.00022 -0.00037 0.00000 0.00002 123 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 125 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 126 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 127 4XZ 0.00001 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3PY 0.24310 137 3PZ 0.25796 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00662 143 4YZ 0.00631 144 14 H 1S 0.53307 145 2S 0.35110 146 15 H 1S 0.53307 147 2S 0.35110 148 16 H 1S 0.53359 149 2S 0.34361 150 17 H 1S 0.53359 151 2S 0.34361 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58935 158 3PX 0.33284 159 3PY 0.27010 160 3PZ 0.28727 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00968 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32409 169 20 H 1S 0.53199 170 2S 0.32147 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58934 177 3PX 0.33283 178 3PY 0.27009 179 3PZ 0.28728 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669064 -0.058175 -0.058176 0.366223 0.005649 0.005649 2 C -0.058175 4.923717 0.490222 0.003982 0.381030 -0.042178 3 C -0.058176 0.490222 4.923716 0.003982 -0.042178 0.381031 4 H 0.366223 0.003982 0.003982 0.618307 0.000081 0.000081 5 H 0.005649 0.381030 -0.042178 0.000081 0.540695 -0.000192 6 H 0.005649 -0.042178 0.381031 0.000081 -0.000192 0.540701 7 H 0.360623 0.004888 0.004887 -0.072753 -0.000394 -0.000394 8 O 0.255655 -0.039175 0.230646 -0.035473 0.002500 -0.036733 9 O 0.255653 0.230648 -0.039176 -0.035472 -0.036732 0.002500 10 C -0.000126 -0.016889 -0.022832 0.000006 -0.004214 0.002106 11 C -0.000126 -0.022838 -0.016901 0.000006 0.002106 -0.004215 12 C 0.000260 -0.006324 0.109664 -0.000074 0.001041 -0.018630 13 C 0.000261 0.109653 -0.006324 -0.000074 -0.018624 0.001041 14 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 15 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 16 H -0.000038 0.001100 -0.008904 0.000000 -0.000034 -0.000380 17 H -0.000038 -0.008901 0.001099 0.000000 -0.000380 -0.000034 18 C -0.000448 -0.004117 -0.014420 0.000065 0.000461 0.000286 19 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 20 H -0.000292 -0.010512 0.000553 0.000259 0.000522 -0.000050 21 C -0.000448 -0.014422 -0.004124 0.000065 0.000286 0.000461 22 H -0.000291 0.000553 -0.010504 0.000259 -0.000050 0.000522 23 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.360623 0.255655 0.255653 -0.000126 -0.000126 0.000260 2 C 0.004888 -0.039175 0.230648 -0.016889 -0.022838 -0.006324 3 C 0.004887 0.230646 -0.039176 -0.022832 -0.016901 0.109664 4 H -0.072753 -0.035473 -0.035472 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H -0.000394 -0.036733 0.002500 0.002106 -0.004215 -0.018630 7 H 0.665530 -0.050942 -0.050941 -0.000062 -0.000062 0.000714 8 O -0.050942 8.190571 -0.042485 0.000474 0.000580 -0.010798 9 O -0.050941 -0.042485 8.190563 0.000580 0.000474 -0.000389 10 C -0.000062 0.000474 0.000580 4.906210 0.509928 -0.043944 11 C -0.000062 0.000580 0.000474 0.509928 4.906253 0.553407 12 C 0.000714 -0.010798 -0.000389 -0.043944 0.553407 4.999281 13 C 0.000714 -0.000388 -0.010795 0.553428 -0.043944 -0.022710 14 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 15 H 0.000000 -0.000014 0.000001 -0.051750 0.367131 -0.052128 16 H 0.000009 0.000524 -0.000011 0.007379 -0.042416 0.361914 17 H 0.000009 -0.000011 0.000523 -0.042415 0.007379 0.000137 18 C 0.000523 0.000320 -0.004501 -0.023519 -0.031232 -0.033022 19 H 0.000088 -0.000028 0.000029 -0.005861 0.001687 0.002385 20 H -0.001804 0.000124 0.013084 0.003492 0.001074 0.001388 21 C 0.000521 -0.004495 0.000321 -0.031230 -0.023518 0.374475 22 H -0.001802 0.013075 0.000124 0.001073 0.003493 -0.033813 23 H 0.000088 0.000029 -0.000028 0.001688 -0.005865 -0.039437 13 14 15 16 17 18 1 C 0.000261 0.000000 0.000000 -0.000038 -0.000038 -0.000448 2 C 0.109653 0.000631 -0.000074 0.001100 -0.008901 -0.004117 3 C -0.006324 -0.000074 0.000631 -0.008904 0.001099 -0.014420 4 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000065 5 H -0.018624 0.000298 0.000020 -0.000034 -0.000380 0.000461 6 H 0.001041 0.000020 0.000298 -0.000380 -0.000034 0.000286 7 H 0.000714 0.000000 0.000000 0.000009 0.000009 0.000523 8 O -0.000388 0.000001 -0.000014 0.000524 -0.000011 0.000320 9 O -0.010795 -0.000014 0.000001 -0.000011 0.000523 -0.004501 10 C 0.553428 0.367130 -0.051750 0.007379 -0.042415 -0.023519 11 C -0.043944 -0.051751 0.367131 -0.042416 0.007379 -0.031232 12 C -0.022710 0.006077 -0.052128 0.361914 0.000137 -0.033022 13 C 4.999256 -0.052127 0.006077 0.000137 0.361913 0.374478 14 H -0.052127 0.624219 -0.007408 -0.000145 -0.007995 0.005698 15 H 0.006077 -0.007408 0.624219 -0.007994 -0.000145 -0.000156 16 H 0.000137 -0.000145 -0.007994 0.613632 -0.000004 0.005215 17 H 0.361913 -0.007995 -0.000145 -0.000004 0.613634 -0.051200 18 C 0.374478 0.005698 -0.000156 0.005215 -0.051200 5.060592 19 H -0.039432 -0.000050 -0.000001 -0.000112 -0.000657 0.375819 20 H -0.033819 -0.000199 0.000017 -0.000156 -0.000665 0.352743 21 C -0.033026 -0.000156 0.005698 -0.051199 0.005215 0.333679 22 H 0.001389 0.000017 -0.000199 -0.000667 -0.000156 -0.027676 23 H 0.002383 -0.000001 -0.000050 -0.000656 -0.000112 -0.034060 19 20 21 22 23 1 C -0.000014 -0.000292 -0.000448 -0.000291 -0.000014 2 C 0.002064 -0.010512 -0.014422 0.000553 0.000341 3 C 0.000341 0.000553 -0.004124 -0.010504 0.002064 4 H -0.000002 0.000259 0.000065 0.000259 -0.000002 5 H -0.000059 0.000522 0.000286 -0.000050 0.000003 6 H 0.000003 -0.000050 0.000461 0.000522 -0.000059 7 H 0.000088 -0.001804 0.000521 -0.001802 0.000088 8 O -0.000028 0.000124 -0.004495 0.013075 0.000029 9 O 0.000029 0.013084 0.000321 0.000124 -0.000028 10 C -0.005861 0.003492 -0.031230 0.001073 0.001688 11 C 0.001687 0.001074 -0.023518 0.003493 -0.005865 12 C 0.002385 0.001388 0.374475 -0.033813 -0.039437 13 C -0.039432 -0.033819 -0.033026 0.001389 0.002383 14 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 15 H -0.000001 0.000017 0.005698 -0.000199 -0.000050 16 H -0.000112 -0.000156 -0.051199 -0.000667 -0.000656 17 H -0.000657 -0.000665 0.005215 -0.000156 -0.000112 18 C 0.375819 0.352743 0.333679 -0.027676 -0.034060 19 H 0.602097 -0.042570 -0.034061 0.004405 -0.012447 20 H -0.042570 0.605948 -0.027674 -0.012412 0.004405 21 C -0.034061 -0.027674 5.060580 0.352750 0.375820 22 H 0.004405 -0.012412 0.352750 0.605942 -0.042568 23 H -0.012447 0.004405 0.375820 -0.042568 0.602094 Mulliken charges: 1 1 C 0.199149 2 C 0.074775 3 C 0.074774 4 H 0.150532 5 H 0.168163 6 H 0.168164 7 H 0.140558 8 O -0.473957 9 O -0.473955 10 C -0.110654 11 C -0.110653 12 C -0.149475 13 C -0.149468 14 H 0.115827 15 H 0.115826 16 H 0.122807 17 H 0.122803 18 C -0.285530 19 H 0.146375 20 H 0.146543 21 C -0.285519 22 H 0.146535 23 H 0.146380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242938 3 C 0.242938 8 O -0.473957 9 O -0.473955 10 C 0.005173 11 C 0.005173 12 C -0.026669 13 C -0.026665 18 C 0.007389 21 C 0.007396 APT charges: 1 1 C 0.788440 2 C 0.345742 3 C 0.345733 4 H -0.078355 5 H 0.008168 6 H 0.008165 7 H -0.070690 8 O -0.678482 9 O -0.678516 10 C -0.099160 11 C -0.099217 12 C 0.123529 13 C 0.123498 14 H 0.001911 15 H 0.001912 16 H -0.027088 17 H -0.027093 18 C 0.068938 19 H -0.041895 20 H -0.021291 21 C 0.068946 22 H -0.021299 23 H -0.041896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353910 3 C 0.353898 8 O -0.678482 9 O -0.678516 10 C -0.097249 11 C -0.097304 12 C 0.096441 13 C 0.096405 18 C 0.005752 21 C 0.005751 Electronic spatial extent (au): = 1462.8747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= -2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3323 YYY= -0.0009 ZZZ= -4.5896 XYY= 4.5858 XXY= 0.0009 XXZ= 2.3231 XZZ= -4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3455 YYYY= -454.0210 ZZZZ= -400.8079 XXXY= -0.0008 XXXZ= -25.2449 YYYX= 0.0013 YYYZ= 0.0008 ZZZX= 1.4216 ZZZY= -0.0013 XXYY= -270.3059 XXZZ= -230.4593 YYZZ= -137.0170 XXYZ= 0.0013 YYXZ= -2.4752 ZZXY= 0.0005 N-N= 6.505337420566D+02 E-N=-2.466036010712D+03 KE= 4.958567182970D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026213 2 O -19.176831 29.026290 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890010 7 O -10.186414 15.884504 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296509 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721686 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756549 20 O -0.603988 1.457193 21 O -0.584676 1.408521 22 O -0.532373 1.336087 23 O -0.511538 1.178826 24 O -0.494177 0.996025 25 O -0.470195 1.352493 26 O -0.446712 1.573912 27 O -0.443552 1.142880 28 O -0.441048 1.573894 29 O -0.405579 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719151 32 O -0.384146 1.292293 33 O -0.373288 1.575023 34 O -0.355257 2.366746 35 O -0.348817 1.413657 36 O -0.328580 1.796889 37 O -0.319424 1.470129 38 O -0.317079 1.391308 39 O -0.286258 1.368466 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479532 43 V 0.010188 1.673708 44 V 0.083785 0.940052 45 V 0.112324 0.984480 46 V 0.119132 1.770431 47 V 0.122470 1.842643 48 V 0.123159 0.999997 49 V 0.135170 1.073440 50 V 0.144245 1.535427 51 V 0.145258 1.041206 52 V 0.163940 1.653339 53 V 0.171443 1.388428 54 V 0.177647 1.367774 55 V 0.192700 1.270979 56 V 0.197769 2.353304 57 V 0.203002 1.219670 58 V 0.228877 1.314512 59 V 0.236119 1.143566 60 V 0.242719 1.412577 61 V 0.249116 1.439821 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752269 65 V 0.370134 2.525667 66 V 0.432159 1.929591 67 V 0.473980 1.814287 68 V 0.477972 1.842655 69 V 0.491400 1.616018 70 V 0.508304 2.036360 71 V 0.523167 2.095543 72 V 0.546531 2.522611 73 V 0.547872 1.755766 74 V 0.548669 2.108123 75 V 0.568905 2.371539 76 V 0.579346 2.171901 77 V 0.607436 2.323828 78 V 0.613355 1.950983 79 V 0.618227 1.942443 80 V 0.636306 2.358902 81 V 0.663090 2.521669 82 V 0.678634 2.532039 83 V 0.712831 2.399507 84 V 0.722928 2.418492 85 V 0.740943 2.512543 86 V 0.751901 2.579583 87 V 0.775361 2.174506 88 V 0.795750 2.393716 89 V 0.798774 2.614827 90 V 0.810701 2.533104 91 V 0.828475 2.500811 92 V 0.842097 2.285739 93 V 0.854433 2.766063 94 V 0.864506 2.706415 95 V 0.880608 2.597105 96 V 0.884452 2.489159 97 V 0.885198 2.710981 98 V 0.887089 2.868319 99 V 0.898055 2.577252 100 V 0.913845 2.700569 101 V 0.937168 2.656019 102 V 0.940300 2.589395 103 V 0.951233 2.714953 104 V 1.007937 2.256273 105 V 1.014392 2.336207 106 V 1.022955 2.836226 107 V 1.027243 2.465033 108 V 1.092086 3.076114 109 V 1.099203 2.654234 110 V 1.114144 2.823477 111 V 1.149210 2.616006 112 V 1.151862 2.999940 113 V 1.189453 2.470874 114 V 1.204052 2.548129 115 V 1.251269 2.394753 116 V 1.264395 2.522644 117 V 1.367268 2.620166 118 V 1.370450 2.851787 119 V 1.398335 2.557569 120 V 1.427064 2.655247 121 V 1.432162 2.569738 122 V 1.438597 2.643762 123 V 1.475740 2.604532 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585289 2.729113 127 V 1.639985 2.848146 128 V 1.661089 2.867830 129 V 1.720439 2.847435 130 V 1.723417 2.956341 131 V 1.758454 2.890044 132 V 1.770893 3.084048 133 V 1.794191 3.089686 134 V 1.860010 3.080347 135 V 1.877778 3.223071 136 V 1.885340 3.369059 137 V 1.908420 3.243916 138 V 1.935616 3.247702 139 V 1.958247 3.419508 140 V 1.976518 3.549598 141 V 1.978375 3.699701 142 V 1.981018 3.551293 143 V 2.000538 3.502478 144 V 2.019369 3.666382 145 V 2.041592 3.521331 146 V 2.088896 3.490915 147 V 2.120238 3.689749 148 V 2.140822 3.517893 149 V 2.160211 3.640633 150 V 2.230114 3.505964 151 V 2.254877 3.549633 152 V 2.262030 3.557642 153 V 2.279893 3.600178 154 V 2.291937 3.680122 155 V 2.309604 3.817585 156 V 2.318546 3.601903 157 V 2.371177 3.779162 158 V 2.401509 3.844969 159 V 2.434363 3.875111 160 V 2.448089 3.771397 161 V 2.451440 3.854183 162 V 2.484077 3.927508 163 V 2.522260 3.909270 164 V 2.545383 4.007326 165 V 2.598901 4.362542 166 V 2.627403 4.427860 167 V 2.645180 4.262197 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765925 4.303048 173 V 2.803893 4.577645 174 V 2.866863 4.485891 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131191 4.838737 179 V 4.006232 10.862498 180 V 4.105771 10.794560 181 V 4.127667 10.147710 182 V 4.252019 10.394653 183 V 4.268091 10.250174 184 V 4.362066 10.479361 185 V 4.370179 10.258843 186 V 4.448577 10.340566 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874520 11.552611 Total kinetic energy from orbitals= 4.958567182970D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.002 180.117 -8.211 -0.001 127.240 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 --- -528.8238 -6.6026 -0.0007 -0.0001 0.0004 1.2521 Low frequencies --- 12.4809 98.5257 123.2930 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6018983 5.1133756 9.0089371 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 -- -528.8237 98.5209 123.2895 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1037 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 -0.15 -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 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 14 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 15 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 16 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 17 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 18 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 19 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 20 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.1367 173.0555 200.0878 Red. masses -- 4.5142 4.0369 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4435 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 -0.01 -0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 0.01 -0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 -0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 -0.03 0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 0.04 -0.01 0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 -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 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 0.02 0.01 14 1 0.16 0.05 0.15 0.15 0.00 0.13 -0.06 0.02 -0.06 15 1 -0.16 0.05 -0.15 0.15 0.00 0.13 0.06 0.02 0.06 16 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 0.03 0.01 -0.02 17 1 0.28 0.08 0.22 -0.04 0.00 -0.07 -0.03 0.01 0.02 18 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 0.16 -0.01 0.05 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 0.42 -0.21 -0.10 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 0.31 0.16 0.31 21 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 -0.16 -0.01 -0.05 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 -0.31 0.16 -0.31 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 -0.42 -0.21 0.10 7 8 9 A A A Frequencies -- 244.2566 278.3698 369.6588 Red. masses -- 6.9580 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6302 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 -0.12 0.00 -0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 -0.12 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 -0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 13 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 14 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 0.15 -0.02 0.18 15 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 0.15 0.02 0.18 16 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 17 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 18 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 19 1 -0.05 0.00 -0.07 0.02 0.01 0.09 0.32 0.00 -0.15 20 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 0.19 -0.01 0.28 21 6 0.04 -0.08 0.05 0.00 0.00 0.11 0.13 0.00 0.04 22 1 0.05 -0.10 0.06 0.01 0.00 0.14 0.19 0.01 0.28 23 1 0.05 0.00 0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8274 539.4787 592.9169 Red. masses -- 4.7174 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5672 0.8391 0.0386 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 -0.03 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 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 11 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 12 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 13 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 14 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 15 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 16 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 17 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 18 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 19 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 20 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 21 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 22 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6406 707.3950 745.7550 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5990 1.8727 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 -0.13 0.00 0.13 2 6 -0.05 0.02 -0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 3 6 -0.05 -0.02 -0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 4 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 5 1 -0.20 0.00 -0.14 0.26 0.06 0.19 -0.14 0.22 0.04 6 1 -0.20 0.00 -0.14 0.26 -0.06 0.19 -0.14 -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 0.36 0.00 9 8 -0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.36 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 -0.01 0.05 -0.01 0.01 -0.01 0.01 13 6 0.02 -0.31 0.02 -0.01 -0.05 -0.01 0.01 0.01 0.01 14 1 0.03 0.21 -0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 15 1 0.03 -0.21 -0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 16 1 0.04 0.30 0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 17 1 0.04 -0.30 0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 18 6 -0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 19 1 -0.14 0.11 0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 20 1 -0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 21 6 -0.05 0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 23 1 -0.14 -0.11 0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8963 811.9930 834.9220 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7265 0.0033 19.2694 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 -0.03 0.00 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 5 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 11 6 -0.03 0.00 -0.03 -0.10 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 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 14 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 15 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 16 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 17 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 18 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 19 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 20 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 21 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 22 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1793 855.6460 875.8241 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2015 20.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 -0.04 -0.04 -0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 6 1 -0.04 0.04 -0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 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 -0.05 0.01 -0.01 0.04 0.04 0.02 0.03 11 6 0.05 -0.01 -0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 12 6 0.03 -0.08 -0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 13 6 0.03 0.08 -0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 14 1 0.03 -0.02 -0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 15 1 0.03 0.02 -0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 16 1 0.01 -0.07 -0.24 0.14 0.03 0.18 0.21 -0.07 0.09 17 1 0.01 0.07 -0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 18 6 -0.11 0.14 0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 19 1 0.21 -0.15 -0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 20 1 0.08 0.41 0.35 0.13 0.18 0.17 0.01 0.04 -0.05 21 6 -0.11 -0.14 0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 22 1 0.08 -0.41 0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 23 1 0.21 0.15 -0.06 0.22 0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6785 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6121 48.4212 1.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 2 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 3 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 -0.12 -0.20 -0.15 6 1 0.01 -0.10 0.11 0.39 0.20 -0.06 -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 0.04 -0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 9 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 10 6 -0.04 0.04 0.04 0.02 0.01 0.04 -0.03 0.03 -0.04 11 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 -0.03 -0.03 -0.04 12 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 13 6 0.02 -0.12 0.09 0.00 -0.03 0.02 0.05 0.01 0.06 14 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 0.24 0.10 0.20 15 1 0.22 0.24 -0.07 0.22 0.03 0.11 0.24 -0.10 0.20 16 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 -0.50 0.07 -0.15 17 1 0.05 -0.11 0.25 0.06 -0.02 0.08 -0.50 -0.07 -0.15 18 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 19 1 0.05 0.20 -0.21 0.00 0.05 -0.05 0.02 -0.15 0.02 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 0.03 0.01 0.01 21 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 22 1 -0.09 0.24 0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 23 1 -0.05 0.20 0.21 0.00 0.05 0.05 0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4938 1007.0713 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9703 19.6682 7.3887 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 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 5 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 6 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 7 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.05 -0.17 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 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 13 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 14 1 0.51 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 15 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 16 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 17 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 18 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 19 1 -0.06 0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 21 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 22 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 23 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2372 1053.6322 1071.1429 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1892 5.9466 96.9576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 6 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 7 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 11 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 12 6 0.05 0.13 0.02 0.07 0.04 0.05 0.03 0.00 0.04 13 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 14 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 15 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 16 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 17 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 18 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 19 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 21 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 22 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 23 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3060 1111.4550 1158.1922 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6398 0.6255 6.9893 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 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 5 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 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 0.00 0.06 0.00 0.00 0.00 13 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 14 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 15 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 16 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 17 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 18 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 19 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 20 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 21 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 22 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 23 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5434 1184.7826 1206.1950 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0166 0.0017 208.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 2 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 3 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 4 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 5 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 0.31 -0.18 7 1 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 8 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 9 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 10 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 11 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.01 0.00 12 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 13 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 14 1 -0.17 0.38 0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 15 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 16 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 17 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 18 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 19 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 20 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 21 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 22 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 23 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1208.1186 1236.3034 1298.8965 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2963 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 6 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 7 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 8 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 14 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 15 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 16 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 17 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 19 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 20 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2817 1318.7106 1371.3558 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -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 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 0.16 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 0.04 0.02 11 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 13 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 14 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 15 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 16 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 17 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 18 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.18 20 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 21 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 23 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1403.4387 1453.8216 1464.5502 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0497 4.2216 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 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 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 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 0.01 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 0.03 -0.06 -0.03 0.00 0.00 0.00 11 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 12 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 13 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 14 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 15 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 16 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 17 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 18 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8112 1521.1451 1540.2820 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0293 1.3328 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 4 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 6 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 7 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 11 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 12 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 13 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 14 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 15 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 16 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 17 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 18 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 19 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 20 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5848 1583.0508 1601.7092 Red. masses -- 2.9909 1.0960 3.6474 Frc consts -- 4.2862 1.6183 5.5132 IR Inten -- 8.0780 7.1261 1.9659 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 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 11 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 12 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 13 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 14 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 15 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 16 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 17 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 18 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 19 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.07 0.09 20 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 22 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 23 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 52 53 54 A A A Frequencies -- 3017.4190 3020.9080 3036.3421 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6803 72.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 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 -0.52 0.00 -0.11 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 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 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.1987 3069.1181 3087.3870 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4971 7.6580 35.9219 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 -0.01 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 0.84 0.00 0.15 0.00 0.00 0.00 0.05 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 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 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 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4888 3159.2498 3171.8833 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9209 5.7968 49.5594 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 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 14 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 15 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 16 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 17 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.03 0.01 -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 -- 3185.8077 3290.9019 3307.6408 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0858 1.5883 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.857461782.030031902.36467 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00002 Z 0.01599 -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) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69910 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.39 194.43 248.99 287.88 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.21 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.41 4368.61 4404.38 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429521D-73 -73.367016 -168.933797 Total V=0 0.690135D+16 15.838934 36.470494 Vib (Bot) 0.909433D-87 -87.041229 -200.419837 Vib (Bot) 1 0.208368D+01 0.318831 0.734135 Vib (Bot) 2 0.165626D+01 0.219129 0.504564 Vib (Bot) 3 0.150661D+01 0.178000 0.409860 Vib (Bot) 4 0.116335D+01 0.065709 0.151301 Vib (Bot) 5 0.996506D+00 -0.001520 -0.003500 Vib (Bot) 6 0.801197D+00 -0.096261 -0.221648 Vib (Bot) 7 0.691263D+00 -0.160357 -0.369235 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708016 Vib (Bot) 9 0.321385D+00 -0.492975 -1.135117 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253672D+00 -0.595727 -1.371713 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146124D+03 2.164721 4.984454 Vib (V=0) 1 0.264283D+01 0.422069 0.971850 Vib (V=0) 2 0.223009D+01 0.348322 0.802041 Vib (V=0) 3 0.208741D+01 0.319607 0.735923 Vib (V=0) 4 0.176624D+01 0.247051 0.568856 Vib (V=0) 5 0.161491D+01 0.208148 0.479279 Vib (V=0) 6 0.144441D+01 0.159692 0.367703 Vib (V=0) 7 0.135314D+01 0.131342 0.302426 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640669D+06 5.806634 13.370269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002035 0.000000633 -0.000000526 2 6 -0.000000122 0.000002168 -0.000001173 3 6 0.000006004 -0.000002575 -0.000000202 4 1 0.000000405 0.000000384 -0.000000211 5 1 0.000001120 -0.000000234 0.000000793 6 1 0.000000716 -0.000000483 -0.000000246 7 1 0.000001008 0.000000292 -0.000001806 8 8 -0.000002297 -0.000001627 -0.000000307 9 8 -0.000001480 0.000002215 0.000001091 10 6 -0.000002252 0.000001391 0.000003808 11 6 0.000002084 -0.000000125 0.000000217 12 6 -0.000002479 0.000000710 0.000000149 13 6 0.000001709 -0.000003563 -0.000000991 14 1 -0.000000877 -0.000000153 -0.000000763 15 1 -0.000000667 0.000000266 -0.000000437 16 1 0.000000750 -0.000000043 -0.000001537 17 1 -0.000000848 -0.000000239 -0.000001811 18 6 0.000000046 0.000000909 -0.000000085 19 1 0.000000644 0.000000540 0.000000212 20 1 -0.000000755 0.000001040 0.000001446 21 6 0.000000265 -0.000000002 0.000002948 22 1 -0.000000247 -0.000001165 -0.000001607 23 1 -0.000000694 -0.000000341 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006004 RMS 0.000001501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003472 RMS 0.000000680 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56540 -0.56536 -0.16959 0.16958 0.14496 D23 D19 D15 R5 D62 1 -0.14495 -0.11839 0.11837 0.11436 -0.11054 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006774 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R4 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37600 0.00000 0.00000 -0.00010 -0.00010 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37575 0.00000 0.00000 0.00014 0.00014 4.37589 R12 4.44128 0.00000 0.00000 -0.00012 -0.00012 4.44116 R13 4.44154 0.00000 0.00000 -0.00039 -0.00039 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R23 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A5 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A12 1.86554 0.00000 0.00000 0.00003 0.00003 1.86557 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A15 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A18 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A19 1.82378 0.00000 0.00000 0.00021 0.00021 1.82398 A20 1.82387 0.00000 0.00000 0.00011 0.00011 1.82398 A21 1.05545 0.00000 0.00000 0.00008 0.00008 1.05553 A22 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A31 1.73923 0.00000 0.00000 0.00000 0.00000 1.73924 A32 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63579 A33 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A34 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A35 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A36 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A37 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73924 A38 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A39 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A40 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A41 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A42 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A43 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A44 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A47 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A48 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15568 A49 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A50 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A51 1.87944 0.00000 0.00000 0.00002 0.00002 1.87947 A52 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 D1 -2.59458 0.00000 0.00000 0.00006 0.00006 -2.59452 D2 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 D3 1.57640 0.00000 0.00000 0.00006 0.00006 1.57646 D4 0.48239 0.00000 0.00000 -0.00008 -0.00008 0.48232 D5 -0.48238 0.00000 0.00000 0.00007 0.00007 -0.48232 D6 -1.57639 0.00000 0.00000 -0.00007 -0.00007 -1.57646 D7 2.24071 0.00000 0.00000 0.00020 0.00020 2.24092 D8 -1.92741 0.00000 0.00000 0.00021 0.00021 -1.92720 D9 0.15819 0.00000 0.00000 0.00020 0.00020 0.15839 D10 -2.24071 0.00000 0.00000 -0.00020 -0.00020 -2.24092 D11 1.92741 0.00000 0.00000 -0.00021 -0.00021 1.92720 D12 -0.15819 0.00000 0.00000 -0.00020 -0.00020 -0.15839 D13 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D14 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D15 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D16 2.50763 0.00000 0.00000 0.00001 0.00001 2.50764 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D19 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D20 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 0.09880 0.00000 0.00000 0.00013 0.00013 0.09893 D23 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 D24 -1.91010 0.00000 0.00000 0.00010 0.00010 -1.91001 D25 0.98648 0.00000 0.00000 0.00003 0.00003 0.98652 D26 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D27 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13274 D28 -1.25626 0.00000 0.00000 0.00004 0.00004 -1.25622 D29 0.87100 0.00000 0.00000 0.00002 0.00002 0.87103 D30 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D31 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D32 -1.13518 0.00000 0.00000 0.00003 0.00003 -1.13514 D33 0.90149 0.00000 0.00000 0.00006 0.00006 0.90154 D34 -0.09880 0.00000 0.00000 -0.00012 -0.00012 -0.09893 D35 -2.69565 0.00000 0.00000 -0.00014 -0.00014 -2.69580 D36 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91001 D37 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D38 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D39 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D40 1.25621 0.00000 0.00000 0.00001 0.00001 1.25621 D41 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D42 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D43 -3.02080 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D44 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D45 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D46 -1.26784 0.00000 0.00000 0.00007 0.00007 -1.26777 D47 0.45433 0.00000 0.00000 0.00010 0.00010 0.45443 D48 1.26756 0.00000 0.00000 0.00021 0.00021 1.26777 D49 -0.45444 0.00000 0.00000 0.00001 0.00001 -0.45443 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 2.90006 0.00000 0.00000 -0.00003 -0.00003 2.90002 D52 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D55 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D56 0.60090 0.00000 0.00000 0.00003 0.00003 0.60092 D57 1.76005 0.00000 0.00000 -0.00012 -0.00012 1.75993 D58 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D59 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D60 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D61 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D62 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D63 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D64 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D65 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D66 -1.22212 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D67 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D68 2.95589 0.00000 0.00000 -0.00007 -0.00007 2.95582 D69 0.56933 0.00000 0.00000 -0.00012 -0.00012 0.56921 D70 2.75017 0.00000 0.00000 -0.00013 -0.00013 2.75004 D71 -1.53584 0.00000 0.00000 -0.00013 -0.00013 -1.53597 D72 -3.01195 0.00000 0.00000 -0.00005 -0.00005 -3.01200 D73 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D74 1.16607 0.00000 0.00000 -0.00007 -0.00007 1.16600 D75 -2.95572 0.00000 0.00000 -0.00010 -0.00010 -2.95582 D76 -0.95854 0.00000 0.00000 -0.00010 -0.00010 -0.95864 D77 1.22227 0.00000 0.00000 -0.00008 -0.00008 1.22219 D78 1.53612 0.00000 0.00000 -0.00014 -0.00014 1.53598 D79 -2.74989 0.00000 0.00000 -0.00014 -0.00014 -2.75003 D80 -0.56908 0.00000 0.00000 -0.00012 -0.00012 -0.56921 D81 -1.16587 0.00000 0.00000 -0.00013 -0.00013 -1.16600 D82 0.83131 0.00000 0.00000 -0.00013 -0.00013 0.83118 D83 3.01211 0.00000 0.00000 -0.00011 -0.00011 3.01200 D84 1.77139 0.00000 0.00000 -0.00015 -0.00015 1.77124 D85 -2.49207 0.00000 0.00000 -0.00017 -0.00017 -2.49223 D86 -0.42015 0.00000 0.00000 -0.00017 -0.00017 -0.42031 D87 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D88 -2.16018 0.00000 0.00000 0.00018 0.00018 -2.15999 D89 2.08900 0.00000 0.00000 0.00018 0.00018 2.08918 D90 -2.08937 0.00000 0.00000 0.00018 0.00018 -2.08918 D91 2.03380 0.00000 0.00000 0.00021 0.00021 2.03401 D92 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D93 2.15980 0.00000 0.00000 0.00018 0.00018 2.15999 D94 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D95 -2.03422 0.00000 0.00000 0.00021 0.00021 -2.03401 D96 -1.77115 0.00000 0.00000 -0.00009 -0.00009 -1.77124 D97 0.42042 0.00000 0.00000 -0.00011 -0.00011 0.42032 D98 2.49234 0.00000 0.00000 -0.00010 -0.00010 2.49224 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.394019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3155 -DE/DX = 0.0 ! ! R12 R(7,20) 2.3502 -DE/DX = 0.0 ! ! R13 R(7,22) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,21) 1.5151 -DE/DX = 0.0 ! ! R21 R(13,17) 1.0891 -DE/DX = 0.0 ! ! R22 R(13,18) 1.5151 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.06 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7873 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7872 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.887 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8871 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1128 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9924 -DE/DX = 0.0 ! ! A9 A(3,2,13) 106.8156 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.4737 -DE/DX = 0.0 ! ! A12 A(9,2,13) 106.8875 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1115 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9929 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8171 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2777 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4753 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,7,20) 104.4946 -DE/DX = 0.0 ! ! A20 A(1,7,22) 104.5001 -DE/DX = 0.0 ! ! A21 A(20,7,22) 60.4729 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8827 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8829 -DE/DX = 0.0 ! ! A24 A(11,10,13) 118.4542 -DE/DX = 0.0 ! ! A25 A(11,10,14) 119.7792 -DE/DX = 0.0 ! ! A26 A(13,10,14) 120.2857 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4537 -DE/DX = 0.0 ! ! A28 A(10,11,15) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,15) 120.2862 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9716 -DE/DX = 0.0 ! ! A31 A(3,12,16) 99.6508 -DE/DX = 0.0 ! ! A32 A(3,12,21) 93.7252 -DE/DX = 0.0 ! ! A33 A(11,12,16) 119.2225 -DE/DX = 0.0 ! ! A34 A(11,12,21) 120.2494 -DE/DX = 0.0 ! ! A35 A(16,12,21) 115.5326 -DE/DX = 0.0 ! ! A36 A(2,13,10) 98.9695 -DE/DX = 0.0 ! ! A37 A(2,13,17) 99.6548 -DE/DX = 0.0 ! ! A38 A(2,13,18) 93.7186 -DE/DX = 0.0 ! ! A39 A(10,13,17) 119.2219 -DE/DX = 0.0 ! ! A40 A(10,13,18) 120.2519 -DE/DX = 0.0 ! ! A41 A(17,13,18) 115.5328 -DE/DX = 0.0 ! ! A42 A(13,18,19) 107.6867 -DE/DX = 0.0 ! ! A43 A(13,18,20) 109.4909 -DE/DX = 0.0 ! ! A44 A(13,18,21) 112.7303 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.669 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2794 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6651 -DE/DX = 0.0 ! ! A48 A(7,20,18) 123.5191 -DE/DX = 0.0 ! ! A49 A(12,21,18) 112.7309 -DE/DX = 0.0 ! ! A50 A(12,21,22) 109.4934 -DE/DX = 0.0 ! ! A51 A(12,21,23) 107.6842 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6644 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2791 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6693 -DE/DX = 0.0 ! ! A55 A(7,22,21) 123.5111 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.6587 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.6592 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 90.3212 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 27.6391 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -27.6386 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -90.3207 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3834 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4326 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0635 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3834 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4327 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0634 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.002 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6786 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) 101.1739 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.6768 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) -115.1473 -DE/DX = 0.0 ! ! D19 D(13,2,3,6) -101.1753 -DE/DX = 0.0 ! ! D20 D(13,2,3,8) 115.1482 -DE/DX = 0.0 ! ! D21 D(13,2,3,12) 0.0007 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6607 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4514 -DE/DX = 0.0 ! ! D24 D(13,2,9,1) -109.4409 -DE/DX = 0.0 ! ! D25 D(3,2,13,10) 56.5213 -DE/DX = 0.0 ! ! D26 D(3,2,13,17) 178.4045 -DE/DX = 0.0 ! ! D27 D(3,2,13,18) -64.9031 -DE/DX = 0.0 ! ! D28 D(5,2,13,10) -71.9783 -DE/DX = 0.0 ! ! D29 D(5,2,13,17) 49.9049 -DE/DX = 0.0 ! ! D30 D(5,2,13,18) 166.5972 -DE/DX = 0.0 ! ! D31 D(9,2,13,10) 173.0759 -DE/DX = 0.0 ! ! D32 D(9,2,13,17) -65.0409 -DE/DX = 0.0 ! ! D33 D(9,2,13,18) 51.6514 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.661 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4494 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) 109.4418 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) -56.5237 -DE/DX = 0.0 ! ! D38 D(2,3,12,16) -178.407 -DE/DX = 0.0 ! ! D39 D(2,3,12,21) 64.9001 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) 71.9755 -DE/DX = 0.0 ! ! D41 D(6,3,12,16) -49.9078 -DE/DX = 0.0 ! ! D42 D(6,3,12,21) -166.6008 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) -173.0789 -DE/DX = 0.0 ! ! D44 D(8,3,12,16) 65.0378 -DE/DX = 0.0 ! ! D45 D(8,3,12,21) -51.6551 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -72.6418 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 26.0309 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 72.6258 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -26.0377 -DE/DX = 0.0 ! ! D50 D(13,10,11,12) -0.0006 -DE/DX = 0.0 ! ! D51 D(13,10,11,15) 166.161 -DE/DX = 0.0 ! ! D52 D(14,10,11,12) -166.163 -DE/DX = 0.0 ! ! D53 D(14,10,11,15) -0.0013 -DE/DX = 0.0 ! ! D54 D(11,10,13,2) -65.2467 -DE/DX = 0.0 ! ! D55 D(11,10,13,17) -171.6763 -DE/DX = 0.0 ! ! D56 D(11,10,13,18) 34.4287 -DE/DX = 0.0 ! ! D57 D(14,10,13,2) 100.8433 -DE/DX = 0.0 ! ! D58 D(14,10,13,17) -5.5863 -DE/DX = 0.0 ! ! D59 D(14,10,13,18) -159.4812 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) 65.2515 -DE/DX = 0.0 ! ! D61 D(10,11,12,16) 171.6779 -DE/DX = 0.0 ! ! D62 D(10,11,12,21) -34.4324 -DE/DX = 0.0 ! ! D63 D(15,11,12,3) -100.8378 -DE/DX = 0.0 ! ! D64 D(15,11,12,16) 5.5887 -DE/DX = 0.0 ! ! D65 D(15,11,12,21) 159.4784 -DE/DX = 0.0 ! ! D66 D(3,12,21,18) -70.0226 -DE/DX = 0.0 ! ! D67 D(3,12,21,22) 54.9299 -DE/DX = 0.0 ! ! D68 D(3,12,21,23) 169.36 -DE/DX = 0.0 ! ! D69 D(11,12,21,18) 32.6205 -DE/DX = 0.0 ! ! D70 D(11,12,21,22) 157.573 -DE/DX = 0.0 ! ! D71 D(11,12,21,23) -87.997 -DE/DX = 0.0 ! ! D72 D(16,12,21,18) -172.5719 -DE/DX = 0.0 ! ! D73 D(16,12,21,22) -47.6194 -DE/DX = 0.0 ! ! D74 D(16,12,21,23) 66.8107 -DE/DX = 0.0 ! ! D75 D(2,13,18,19) -169.35 -DE/DX = 0.0 ! ! D76 D(2,13,18,20) -54.9202 -DE/DX = 0.0 ! ! D77 D(2,13,18,21) 70.0309 -DE/DX = 0.0 ! ! D78 D(10,13,18,19) 88.013 -DE/DX = 0.0 ! ! D79 D(10,13,18,20) -157.5572 -DE/DX = 0.0 ! ! D80 D(10,13,18,21) -32.6062 -DE/DX = 0.0 ! ! D81 D(17,13,18,19) -66.7995 -DE/DX = 0.0 ! ! D82 D(17,13,18,20) 47.6304 -DE/DX = 0.0 ! ! D83 D(17,13,18,21) 172.5814 -DE/DX = 0.0 ! ! D84 D(13,18,20,7) 101.4933 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -142.7849 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -24.0725 -DE/DX = 0.0 ! ! D87 D(13,18,21,12) -0.0091 -DE/DX = 0.0 ! ! D88 D(13,18,21,22) -123.7691 -DE/DX = 0.0 ! ! D89 D(13,18,21,23) 119.6909 -DE/DX = 0.0 ! ! D90 D(19,18,21,12) -119.712 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.528 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -0.012 -DE/DX = 0.0 ! ! D93 D(20,18,21,12) 123.7477 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -0.0123 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5524 -DE/DX = 0.0 ! ! D96 D(12,21,22,7) -101.4795 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 24.0885 -DE/DX = 0.0 ! ! 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LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 12 minutes 34.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 15:40:54 2016.