Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10624. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS _exo\aoz15_TS_exo_B3LYP_level.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70285 0.76959 1.4349 C 1.09345 1.35483 0.10173 C 1.09479 -1.35481 0.10035 C 0.70338 -0.77138 1.43403 H 1.42152 1.14118 2.19504 H -0.28863 1.15894 1.74209 H 1.42205 -1.14334 2.19399 H -0.28793 -1.16175 1.74044 C 2.02309 0.70401 -0.70217 C 2.02366 -0.70231 -0.70294 H 0.93568 -2.42863 0.00676 H 0.93385 2.42873 0.00961 C -0.62813 -0.69978 -0.99682 H -0.36761 -1.41546 -1.75321 C -0.6283 0.70109 -0.99578 H -0.3685 1.41765 -1.75165 O -1.69696 -1.16515 -0.19951 O -1.69758 1.16491 -0.19799 C -2.36125 -0.00064 0.35913 H 2.61851 -1.24676 -1.42939 H 2.61755 1.24978 -1.42793 H -3.40321 -0.0007 0.01225 H -2.21824 -0.00133 1.44734 Add virtual bond connecting atoms C13 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1439 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.1451 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.2708 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.2713 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(9,21) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(10,20) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0735 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8074 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9311 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9041 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5662 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5898 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7649 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1819 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 114.7998 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 97.2537 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 120.6826 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 95.6372 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 98.0261 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 120.1924 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 114.8045 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 97.2261 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 120.6878 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 95.61 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 98.0318 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8075 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5661 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5895 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.932 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9038 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7647 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 122.9949 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 122.9831 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 117.9412 calculate D2E/DX2 analytically ! ! A28 A(2,9,21) 121.1541 calculate D2E/DX2 analytically ! ! A29 A(10,9,21) 120.1501 calculate D2E/DX2 analytically ! ! A30 A(3,10,9) 117.9452 calculate D2E/DX2 analytically ! ! A31 A(3,10,20) 121.1539 calculate D2E/DX2 analytically ! ! A32 A(9,10,20) 120.1471 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 87.8156 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 107.7633 calculate D2E/DX2 analytically ! ! A35 A(3,13,17) 102.6194 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 131.8592 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 111.2098 calculate D2E/DX2 analytically ! ! A38 A(15,13,17) 109.2075 calculate D2E/DX2 analytically ! ! A39 A(2,15,13) 107.7708 calculate D2E/DX2 analytically ! ! A40 A(2,15,16) 87.8541 calculate D2E/DX2 analytically ! ! A41 A(2,15,18) 102.6325 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 131.8338 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 109.2019 calculate D2E/DX2 analytically ! ! A44 A(16,15,18) 111.2077 calculate D2E/DX2 analytically ! ! A45 A(13,17,19) 107.4025 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 107.402 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(17,19,22) 108.2053 calculate D2E/DX2 analytically ! ! A49 A(17,19,23) 108.739 calculate D2E/DX2 analytically ! ! A50 A(18,19,22) 108.2064 calculate D2E/DX2 analytically ! ! A51 A(18,19,23) 108.7413 calculate D2E/DX2 analytically ! ! A52 A(22,19,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 61.4523 calculate D2E/DX2 analytically ! ! A54 A(6,23,19) 103.8325 calculate D2E/DX2 analytically ! ! A55 A(8,23,19) 103.8277 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6376 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.5808 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 67.2321 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 87.5555 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -69.2261 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -171.5748 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5552 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 45.6633 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -56.6854 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0182 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.2786 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.52 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.2411 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0193 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2207 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.5568 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1828 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0187 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 98.632 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -26.5668 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -145.1078 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 35.3062 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,21) -154.6318 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,10) -169.2847 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,21) 0.7772 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) -66.4753 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,21) 103.5866 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -63.1902 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 163.2688 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,18) 52.0098 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,13) 58.2649 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,16) -75.2761 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,18) 173.4648 calculate D2E/DX2 analytically ! ! D34 D(12,2,15,13) -179.6112 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,16) 46.8479 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,18) -64.4112 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 33.605 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,7) -87.5886 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,8) 157.5219 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -169.5605 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) 69.2459 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) -45.6435 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -67.2181 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,7) 171.5883 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,8) 56.6989 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,9) -35.2814 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,20) 154.6513 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,9) 169.2535 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,20) -0.8139 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,9) 66.4533 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,20) -103.614 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -163.2586 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 63.1905 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,17) -52.0067 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,14) 75.2866 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,15) -58.2643 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,17) -173.4615 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -46.8377 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 179.6114 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,17) 64.4143 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 26.5266 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -98.6719 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 145.0671 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 29.1334 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,19) -69.2766 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -29.1149 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,19) 69.303 calculate D2E/DX2 analytically ! ! D68 D(2,9,10,3) -0.0115 calculate D2E/DX2 analytically ! ! D69 D(2,9,10,20) 170.1598 calculate D2E/DX2 analytically ! ! D70 D(21,9,10,3) -170.1771 calculate D2E/DX2 analytically ! ! D71 D(21,9,10,20) -0.0059 calculate D2E/DX2 analytically ! ! D72 D(3,13,15,2) 0.0001 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,16) 103.5404 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,18) -110.7815 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) -103.4908 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0495 calculate D2E/DX2 analytically ! ! D77 D(14,13,15,18) 145.7276 calculate D2E/DX2 analytically ! ! D78 D(17,13,15,2) 110.7655 calculate D2E/DX2 analytically ! ! D79 D(17,13,15,16) -145.6942 calculate D2E/DX2 analytically ! ! D80 D(17,13,15,18) -0.0162 calculate D2E/DX2 analytically ! ! D81 D(3,13,17,19) 112.0865 calculate D2E/DX2 analytically ! ! D82 D(14,13,17,19) -155.3352 calculate D2E/DX2 analytically ! ! D83 D(15,13,17,19) -2.0595 calculate D2E/DX2 analytically ! ! D84 D(2,15,18,19) -112.0734 calculate D2E/DX2 analytically ! ! D85 D(13,15,18,19) 2.0852 calculate D2E/DX2 analytically ! ! D86 D(16,15,18,19) 155.3013 calculate D2E/DX2 analytically ! ! D87 D(13,17,19,18) 3.2738 calculate D2E/DX2 analytically ! ! D88 D(13,17,19,22) 119.4951 calculate D2E/DX2 analytically ! ! D89 D(13,17,19,23) -113.8408 calculate D2E/DX2 analytically ! ! D90 D(15,18,19,17) -3.2834 calculate D2E/DX2 analytically ! ! D91 D(15,18,19,22) -119.504 calculate D2E/DX2 analytically ! ! D92 D(15,18,19,23) 113.8297 calculate D2E/DX2 analytically ! ! D93 D(17,19,23,6) 89.6346 calculate D2E/DX2 analytically ! ! D94 D(17,19,23,8) 26.1378 calculate D2E/DX2 analytically ! ! D95 D(18,19,23,6) -26.1525 calculate D2E/DX2 analytically ! ! D96 D(18,19,23,8) -89.6493 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,6) -148.2606 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,8) 148.2426 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702848 0.769588 1.434903 2 6 0 1.093448 1.354825 0.101728 3 6 0 1.094793 -1.354812 0.100351 4 6 0 0.703379 -0.771378 1.434026 5 1 0 1.421518 1.141180 2.195042 6 1 0 -0.288627 1.158936 1.742086 7 1 0 1.422053 -1.143338 2.193987 8 1 0 -0.287934 -1.161754 1.740444 9 6 0 2.023092 0.704007 -0.702169 10 6 0 2.023661 -0.702311 -0.702941 11 1 0 0.935676 -2.428625 0.006763 12 1 0 0.933850 2.428726 0.009613 13 6 0 -0.628129 -0.699776 -0.996823 14 1 0 -0.367614 -1.415464 -1.753207 15 6 0 -0.628302 0.701092 -0.995777 16 1 0 -0.368501 1.417654 -1.751654 17 8 0 -1.696957 -1.165146 -0.199506 18 8 0 -1.697579 1.164910 -0.197986 19 6 0 -2.361245 -0.000637 0.359133 20 1 0 2.618507 -1.246761 -1.429390 21 1 0 2.617545 1.249777 -1.427927 22 1 0 -3.403211 -0.000696 0.012250 23 1 0 -2.218242 -0.001330 1.447343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507457 0.000000 3 C 2.539237 2.709638 0.000000 4 C 1.540966 2.539274 1.507411 0.000000 5 H 1.110125 2.129610 3.274821 2.180080 0.000000 6 H 1.108592 2.153898 3.305764 2.192051 1.769203 7 H 2.180080 3.275110 2.129585 1.110129 2.284518 8 H 2.192051 3.305567 2.153859 1.108597 2.903858 9 C 2.512851 1.390702 2.396771 2.912341 2.991127 10 C 2.912286 2.396789 1.390623 2.512875 3.487025 11 H 3.510322 3.787929 1.089565 2.199434 4.215224 12 H 2.199444 1.089596 3.788046 3.510375 2.582962 13 C 3.137487 2.896900 2.145070 2.772556 4.216417 14 H 4.010534 3.640053 2.361777 3.423496 5.032504 15 C 2.772158 2.143900 2.897809 3.137752 3.817953 16 H 3.423730 2.361412 3.641115 4.011153 4.342466 17 O 3.489062 3.771917 2.814206 2.930033 4.558277 18 O 2.929958 2.813490 3.772976 3.489595 3.931401 19 C 3.337543 3.720005 3.720881 3.337867 4.357018 20 H 3.992441 3.382067 2.161825 3.477478 4.502394 21 H 3.477419 2.161886 3.382054 3.992477 3.816828 22 H 4.413275 4.697381 4.698237 4.413556 5.417238 23 H 3.021132 3.823235 3.823938 3.021427 3.887446 6 7 8 9 10 6 H 0.000000 7 H 2.903637 0.000000 8 H 2.320691 1.769208 0.000000 9 C 3.394906 3.487356 3.845551 0.000000 10 C 3.845656 2.991426 3.394803 1.406318 0.000000 11 H 4.169036 2.583113 2.471403 3.390935 2.160452 12 H 2.471493 4.215385 4.168942 2.160495 3.390990 13 C 3.327416 3.818542 2.796746 3.014366 2.668026 14 H 4.341756 4.342499 3.503757 3.363378 2.707368 15 C 2.796586 4.216690 3.327604 2.667603 3.014664 16 H 3.504217 5.033175 4.342187 2.707476 3.363999 17 O 3.339840 3.931604 2.397658 4.193467 3.782943 18 O 2.397720 4.558689 3.340356 3.782859 4.193939 19 C 2.748257 4.357270 2.748605 4.565665 4.565933 20 H 4.929205 3.817206 4.301450 2.165379 1.085355 21 H 4.301520 4.502717 4.929084 1.085340 2.165398 22 H 3.746694 5.417451 3.746954 5.518312 5.518578 23 H 2.270794 3.887597 2.271251 4.806955 4.807165 11 12 13 14 15 11 H 0.000000 12 H 4.857352 0.000000 13 C 2.538029 3.638711 0.000000 14 H 2.412997 4.424832 1.073403 0.000000 15 C 3.639539 2.536897 1.400868 2.263066 0.000000 16 H 4.425694 2.412560 2.262893 2.833119 1.073456 17 O 2.927402 4.458788 1.412330 2.060048 2.293232 18 O 4.459759 2.926559 2.293233 3.293304 1.412427 19 C 4.109620 4.108725 2.308918 3.230833 2.308960 20 H 2.508238 4.291620 3.320685 3.008361 3.811026 21 H 4.291580 2.508241 3.810644 4.015033 3.320140 22 H 4.972003 4.971136 3.034472 3.785929 3.034591 23 H 4.232521 4.231775 2.998372 3.958298 2.998356 16 17 18 19 20 16 H 0.000000 17 O 3.293147 0.000000 18 O 2.060149 2.330057 0.000000 19 C 3.230789 1.452390 1.452355 0.000000 20 H 4.015617 4.488040 5.095205 5.435952 0.000000 21 H 3.008231 5.094683 4.487789 5.435574 2.496539 22 H 3.785834 2.076557 2.076540 1.098190 6.316019 23 H 3.958363 2.082863 2.082862 1.097566 5.763752 21 22 23 21 H 0.000000 22 H 6.315639 0.000000 23 H 5.763444 1.861087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702848 0.769588 1.434903 2 6 0 1.093448 1.354825 0.101728 3 6 0 1.094793 -1.354812 0.100351 4 6 0 0.703379 -0.771378 1.434026 5 1 0 1.421518 1.141180 2.195042 6 1 0 -0.288627 1.158936 1.742086 7 1 0 1.422053 -1.143338 2.193987 8 1 0 -0.287934 -1.161754 1.740444 9 6 0 2.023092 0.704007 -0.702169 10 6 0 2.023661 -0.702311 -0.702941 11 1 0 0.935676 -2.428625 0.006763 12 1 0 0.933850 2.428726 0.009613 13 6 0 -0.628129 -0.699776 -0.996823 14 1 0 -0.367614 -1.415464 -1.753207 15 6 0 -0.628302 0.701092 -0.995777 16 1 0 -0.368501 1.417654 -1.751654 17 8 0 -1.696957 -1.165146 -0.199506 18 8 0 -1.697579 1.164910 -0.197986 19 6 0 -2.361245 -0.000637 0.359133 20 1 0 2.618507 -1.246762 -1.429390 21 1 0 2.617545 1.249776 -1.427927 22 1 0 -3.403211 -0.000695 0.012250 23 1 0 -2.218242 -0.001330 1.447343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999793 1.0978502 1.0232379 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.328190463530 1.454310187338 2.711573697256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.328190463530 1.454310187338 2.711573697256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.328190463530 1.454310187338 2.711573697256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.328190463530 1.454310187338 2.711573697256 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066317701358 2.560247699796 0.192238060046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.066317701358 2.560247699796 0.192238060046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.066317701358 2.560247699796 0.192238060046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066317701358 2.560247699796 0.192238060046 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068858409217 -2.560224150221 0.189635907161 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.068858409217 -2.560224150221 0.189635907161 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.068858409217 -2.560224150221 0.189635907161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068858409217 -2.560224150221 0.189635907161 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.329193354314 -1.457693532941 2.709916407437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.329193354314 -1.457693532941 2.709916407437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.329193354314 -1.457693532941 2.709916407437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.329193354314 -1.457693532941 2.709916407437 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.686280076994 2.156517042234 4.148028230182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.686280076994 2.156517042234 4.148028230182 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.545425614149 2.190071634042 3.292065439934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.545425614149 2.190071634042 3.292065439934 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.687290259464 -2.160596323606 4.146034569111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.687290259464 -2.160596323606 4.146034569111 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.544116867949 -2.195396905534 3.288962509624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.544116867949 -2.195396905534 3.288962509624 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.823090028547 1.330379583348 -1.326907109002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.823090028547 1.330379583348 -1.326907109002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.823090028547 1.330379583348 -1.326907109002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.823090028547 1.330379583348 -1.326907109002 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.824164777314 -1.327176292604 -1.328365977577 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 3.824164777314 -1.327176292604 -1.328365977577 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 3.824164777314 -1.327176292604 -1.328365977577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.824164777314 -1.327176292604 -1.328365977577 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.768170470223 -4.589436580970 0.012780217837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.768170470223 -4.589436580970 0.012780217837 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.764721575940 4.589626540984 0.018165937315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.764721575940 4.589626540984 0.018165937315 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.186992083700 -1.322384883856 -1.883722472961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.186992083700 -1.322384883856 -1.883722472961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.186992083700 -1.322384883856 -1.883722472961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.186992083700 -1.322384883856 -1.883722472961 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.694690337395 -2.674839294073 -3.313081084258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.694690337395 -2.674839294073 -3.313081084258 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.187318502877 1.324871984529 -1.881745819426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.187318502877 1.324871984529 -1.881745819426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.187318502877 1.324871984529 -1.881745819426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.187318502877 1.324871984529 -1.881745819426 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.696365506309 2.678977828395 -3.310146339574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.696365506309 2.678977828395 -3.310146339574 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.206784454104 -2.201806350202 -0.377011701867 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 O17 Shell 50 SP 3 bf 138 - 141 -3.206784454104 -2.201806350202 -0.377011701867 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 O17 Shell 51 SP 1 bf 142 - 145 -3.206784454104 -2.201806350202 -0.377011701867 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.206784454104 -2.201806350202 -0.377011701867 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.207959026383 2.201361364309 -0.374139318145 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 O18 Shell 54 SP 3 bf 153 - 156 -3.207959026383 2.201361364309 -0.374139318145 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 O18 Shell 55 SP 1 bf 157 - 160 -3.207959026383 2.201361364309 -0.374139318145 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.207959026383 2.201361364309 -0.374139318145 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.462106428965 -0.001203022189 0.678663015282 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 C19 Shell 58 SP 3 bf 168 - 171 -4.462106428965 -0.001203022189 0.678663015282 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 C19 Shell 59 SP 1 bf 172 - 175 -4.462106428965 -0.001203022189 0.678663015282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.462106428965 -0.001203022189 0.678663015282 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.948260612892 -2.356037899429 -2.701155637085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.948260612892 -2.356037899429 -2.701155637085 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.946443593558 2.361735201258 -2.698390967753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.946443593558 2.361735201258 -2.698390967753 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431136808765 -0.001314141569 0.023149145128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.431136808765 -0.001314141569 0.023149145128 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.191869923033 -0.002512653792 2.735081890349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.191869923033 -0.002512653792 2.735081890349 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 660.4954320589 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) = -500.481856666 A.U. after 15 cycles NFock= 15 Conv=0.42D-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= 1.19D-01 1.73D-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= 7.38D-03 2.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.05D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-07 6.46D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-10 2.48D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-13 5.66D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 389 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03803 1.09772 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22328 1.23681 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42829 1.44448 1.45101 Alpha virt. eigenvalues -- 1.48261 1.50281 1.51874 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64707 1.66557 1.71389 1.73664 1.77195 Alpha virt. eigenvalues -- 1.77558 1.79564 1.85593 1.86279 1.89939 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03242 2.05749 2.10421 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16380 2.21805 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40984 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48412 2.52544 2.54762 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67333 2.69128 2.69857 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84920 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14240 4.01455 4.14540 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41239 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67790 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 2 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 3 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00014 4 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 5 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 6 3S 0.00073 -0.00016 0.00078 -0.00015 -0.00023 7 3PX -0.00011 -0.00005 -0.00010 -0.00064 0.00158 8 3PY -0.00020 0.00033 -0.00001 -0.00022 0.00097 9 3PZ -0.00037 0.00047 -0.00057 -0.00027 0.00039 10 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 11 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 12 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 13 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 14 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 15 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00005 -0.00015 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00061 0.00127 -0.00118 0.00195 -0.00512 22 3PX 0.00008 0.00025 0.00025 -0.00104 0.00109 23 3PY 0.00029 -0.00058 0.00082 -0.00047 0.00183 24 3PZ -0.00014 -0.00032 -0.00040 -0.00010 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 32 2S -0.00015 0.00002 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00135 -0.00040 -0.00117 0.00180 0.00517 37 3PX 0.00023 0.00011 0.00025 -0.00101 -0.00112 38 3PY 0.00062 -0.00020 -0.00082 0.00042 0.00184 39 3PZ -0.00030 -0.00019 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 47 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 48 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 49 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 50 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 51 3S -0.00027 0.00070 0.00077 -0.00016 0.00023 52 3PX -0.00003 -0.00012 -0.00010 -0.00059 -0.00160 53 3PY -0.00036 0.00015 0.00001 0.00019 0.00098 54 3PZ 0.00053 -0.00029 -0.00057 -0.00026 -0.00039 55 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 56 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 59 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 62 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 63 6 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 64 2S 0.00002 -0.00047 0.00006 -0.00041 0.00042 65 7 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 66 2S -0.00017 0.00008 0.00017 0.00051 0.00088 67 8 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 68 2S -0.00047 -0.00005 0.00006 -0.00039 -0.00043 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 70 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 71 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 72 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 73 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 74 3S 0.00056 -0.00132 0.00029 0.00045 0.00134 75 3PX -0.00028 0.00053 -0.00030 -0.00003 -0.00070 76 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 77 3PZ 0.00021 -0.00031 0.00022 -0.00008 0.00075 78 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 79 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 80 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 81 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 82 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 83 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 84 10 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 85 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 86 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 87 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 88 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 89 3S -0.00139 0.00035 0.00029 0.00048 -0.00133 90 3PX 0.00056 -0.00019 -0.00030 -0.00005 0.00070 91 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00044 92 3PZ -0.00034 0.00016 0.00022 -0.00006 -0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 94 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 95 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 96 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 100 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 0.00000 -0.00014 0.69243 0.71197 104 2S 0.00025 0.00010 -0.00042 0.03421 0.03639 105 2PX -0.00026 0.00002 -0.00001 -0.00033 -0.00027 106 2PY -0.00015 -0.00003 -0.00013 -0.00018 0.00016 107 2PZ 0.00019 0.00000 0.00001 0.00058 0.00073 108 3S -0.00216 -0.00001 0.00097 -0.00764 -0.02212 109 3PX 0.00101 -0.00030 -0.00065 -0.00012 0.00052 110 3PY 0.00071 0.00006 0.00051 0.00074 -0.00571 111 3PZ -0.00086 0.00030 0.00076 -0.00106 -0.00436 112 4XX 0.00014 -0.00002 0.00006 -0.00628 -0.00615 113 4YY 0.00010 -0.00009 -0.00004 -0.00630 -0.00580 114 4ZZ 0.00007 -0.00002 -0.00005 -0.00623 -0.00604 115 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00005 116 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 117 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 118 14 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 119 2S 0.00007 0.00010 0.00033 0.00145 0.00019 120 15 C 1S 0.00000 0.00001 -0.00014 0.71160 -0.69282 121 2S 0.00006 0.00026 -0.00042 0.03519 -0.03545 122 2PX 0.00006 -0.00025 -0.00001 -0.00033 0.00026 123 2PY 0.00000 0.00015 0.00013 0.00017 0.00017 124 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 125 3S 0.00032 -0.00214 0.00098 -0.00826 0.02191 126 3PX -0.00045 0.00095 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-0.00819 -0.00061 -0.00017 -0.00019 -0.00038 147 4YY -0.00827 -0.00067 -0.00050 -0.00006 -0.00044 148 4ZZ -0.00819 -0.00060 -0.00007 -0.00014 -0.00042 149 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 150 4XZ 0.00004 0.00002 0.00018 0.00028 0.00034 151 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 152 18 O 1S -0.07699 0.98972 -0.00008 -0.00005 0.00016 153 2S -0.00193 0.02564 -0.00007 -0.00003 0.00050 154 2PX -0.00002 0.00020 0.00008 -0.00008 0.00004 155 2PY 0.00008 -0.00086 0.00000 -0.00003 -0.00003 156 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 157 3S -0.00119 0.01301 0.00167 0.00076 -0.00465 158 3PX -0.00013 0.00038 -0.00058 0.00051 -0.00092 159 3PY -0.00006 -0.00037 0.00011 0.00052 0.00057 160 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 161 4XX 0.00066 -0.00818 -0.00017 -0.00020 0.00037 162 4YY 0.00062 -0.00827 -0.00050 -0.00007 0.00044 163 4ZZ 0.00067 -0.00818 -0.00007 -0.00016 0.00042 164 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 165 4XZ 0.00002 0.00005 0.00018 0.00029 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4XY 0.01083 116 4XZ 0.01093 117 4YZ 0.01430 118 14 H 1S 0.53223 119 2S 0.29826 120 15 C 1S 1.99238 121 2S 0.70394 122 2PX 0.58742 123 2PY 0.75205 124 2PZ 0.65501 125 3S 0.50413 126 3PX 0.23747 127 3PY 0.17151 128 3PZ 0.27952 129 4XX -0.00692 130 4YY 0.00816 131 4ZZ -0.00343 132 4XY 0.01081 133 4XZ 0.01094 134 4YZ 0.01430 135 16 H 1S 0.53223 136 2S 0.29828 137 17 O 1S 1.99238 138 2S 0.89918 139 2PX 0.93244 140 2PY 0.94941 141 2PZ 1.01537 142 3S 1.02322 143 3PX 0.52033 144 3PY 0.56565 145 3PZ 0.58446 146 4XX 0.00086 147 4YY -0.00163 148 4ZZ -0.00653 149 4XY 0.00754 150 4XZ 0.00382 151 4YZ 0.00629 152 18 O 1S 1.99238 153 2S 0.89917 154 2PX 0.93243 155 2PY 0.94924 156 2PZ 1.01554 157 3S 1.02325 158 3PX 0.52036 159 3PY 0.56550 160 3PZ 0.58463 161 4XX 0.00086 162 4YY -0.00161 163 4ZZ -0.00654 164 4XY 0.00753 165 4XZ 0.00382 166 4YZ 0.00628 167 19 C 1S 1.99201 168 2S 0.71310 169 2PX 0.70870 170 2PY 0.51736 171 2PZ 0.73270 172 3S 0.47411 173 3PX 0.23615 174 3PY 0.10667 175 3PZ 0.25030 176 4XX 0.01193 177 4YY 0.00118 178 4ZZ 0.01379 179 4XY 0.01803 180 4XZ 0.00776 181 4YZ 0.01627 182 20 H 1S 0.53332 183 2S 0.35120 184 21 H 1S 0.53332 185 2S 0.35121 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061559 0.375268 -0.035370 0.339174 0.372514 0.352024 2 C 0.375268 5.029792 -0.023858 -0.035362 -0.038335 -0.034012 3 C -0.035370 -0.023858 5.029633 0.375325 0.002046 0.001755 4 C 0.339174 -0.035362 0.375325 5.061473 -0.032914 -0.030487 5 H 0.372514 -0.038335 0.002046 -0.032914 0.604307 -0.040767 6 H 0.352024 -0.034012 0.001755 -0.030487 -0.040767 0.608708 7 H -0.032927 0.002051 -0.038354 0.372529 -0.013179 0.004662 8 H -0.030478 0.001750 -0.034002 0.352016 0.004663 -0.014025 9 C -0.021545 0.511267 -0.044512 -0.030721 -0.006114 0.003920 10 C -0.030725 -0.044461 0.511465 -0.021570 0.002115 0.000942 11 H 0.005445 0.000205 0.363146 -0.050005 -0.000125 -0.000175 12 H -0.049998 0.363139 0.000207 0.005444 -0.000813 -0.000701 13 C -0.018653 -0.011956 0.159064 -0.009627 0.000377 0.001400 14 H 0.000292 0.001795 -0.031290 0.001364 0.000006 -0.000069 15 C -0.009680 0.159216 -0.011944 -0.018614 0.002676 -0.012446 16 H 0.001372 -0.031360 0.001796 0.000291 -0.000098 0.000686 17 O 0.001091 -0.000633 -0.021072 -0.007172 -0.000035 -0.000047 18 O -0.007169 -0.021090 -0.000629 0.001084 0.000097 0.016353 19 C -0.000418 0.000314 0.000316 -0.000422 -0.000022 -0.000781 20 H -0.000188 0.006255 -0.053715 0.005456 0.000006 0.000016 21 H 0.005456 -0.053715 0.006255 -0.000187 -0.000043 -0.000192 22 H 0.000098 -0.000132 -0.000132 0.000098 -0.000002 0.000316 23 H 0.000553 0.000910 0.000907 0.000557 0.000046 -0.001633 7 8 9 10 11 12 1 C -0.032927 -0.030478 -0.021545 -0.030725 0.005445 -0.049998 2 C 0.002051 0.001750 0.511267 -0.044461 0.000205 0.363139 3 C -0.038354 -0.034002 -0.044512 0.511465 0.363146 0.000207 4 C 0.372529 0.352016 -0.030721 -0.021570 -0.050005 0.005444 5 H -0.013179 0.004663 -0.006114 0.002115 -0.000125 -0.000813 6 H 0.004662 -0.014025 0.003920 0.000942 -0.000175 -0.000701 7 H 0.604333 -0.040779 0.002112 -0.006110 -0.000809 -0.000125 8 H -0.040779 0.608711 0.000944 0.003916 -0.000704 -0.000175 9 C 0.002112 0.000944 4.926926 0.551175 0.007152 -0.041424 10 C -0.006110 0.003916 0.551175 4.926481 -0.041435 0.007152 11 H -0.000809 -0.000704 0.007152 -0.041435 0.610279 -0.000004 12 H -0.000125 -0.000175 -0.041424 0.007152 -0.000004 0.610286 13 C 0.002672 -0.012460 -0.033041 -0.034383 -0.014260 0.001873 14 H -0.000098 0.000686 0.002524 -0.006345 -0.001365 -0.000049 15 C 0.000377 0.001400 -0.034540 -0.032972 0.001866 -0.014295 16 H 0.000006 -0.000069 -0.006346 0.002516 -0.000048 -0.001375 17 O 0.000097 0.016363 0.000995 0.001069 0.001399 -0.000023 18 O -0.000035 -0.000046 0.001075 0.000992 -0.000023 0.001401 19 C -0.000022 -0.000780 -0.000148 -0.000148 -0.000093 -0.000094 20 H -0.000043 -0.000192 -0.050682 0.368700 -0.007466 -0.000136 21 H 0.000006 0.000016 0.368709 -0.050666 -0.000137 -0.007466 22 H -0.000002 0.000316 0.000013 0.000013 0.000001 0.000001 23 H 0.000046 -0.001633 -0.000070 -0.000069 0.000011 0.000011 13 14 15 16 17 18 1 C -0.018653 0.000292 -0.009680 0.001372 0.001091 -0.007169 2 C -0.011956 0.001795 0.159216 -0.031360 -0.000633 -0.021090 3 C 0.159064 -0.031290 -0.011944 0.001796 -0.021072 -0.000629 4 C -0.009627 0.001364 -0.018614 0.000291 -0.007172 0.001084 5 H 0.000377 0.000006 0.002676 -0.000098 -0.000035 0.000097 6 H 0.001400 -0.000069 -0.012446 0.000686 -0.000047 0.016353 7 H 0.002672 -0.000098 0.000377 0.000006 0.000097 -0.000035 8 H -0.012460 0.000686 0.001400 -0.000069 0.016363 -0.000046 9 C -0.033041 0.002524 -0.034540 -0.006346 0.000995 0.001075 10 C -0.034383 -0.006345 -0.032972 0.002516 0.001069 0.000992 11 H -0.014260 -0.001365 0.001866 -0.000048 0.001399 -0.000023 12 H 0.001873 -0.000049 -0.014295 -0.001375 -0.000023 0.001401 13 C 4.956465 0.382441 0.452968 -0.039911 0.209186 -0.032236 14 H 0.382441 0.551213 -0.039912 -0.001043 -0.037952 0.002415 15 C 0.452968 -0.039912 4.956554 0.382446 -0.032255 0.209137 16 H -0.039911 -0.001043 0.382446 0.551314 0.002415 -0.037956 17 O 0.209186 -0.037952 -0.032255 0.002415 8.238450 -0.040235 18 O -0.032236 0.002415 0.209137 -0.037956 -0.040235 8.238550 19 C -0.052126 0.005573 -0.052126 0.005571 0.246424 0.246449 20 H 0.001183 0.000552 -0.000001 0.000003 -0.000032 0.000002 21 H -0.000002 0.000003 0.001182 0.000554 0.000002 -0.000032 22 H 0.003051 0.000111 0.003057 0.000111 -0.037520 -0.037525 23 H 0.005202 -0.000368 0.005193 -0.000368 -0.047736 -0.047740 19 20 21 22 23 1 C -0.000418 -0.000188 0.005456 0.000098 0.000553 2 C 0.000314 0.006255 -0.053715 -0.000132 0.000910 3 C 0.000316 -0.053715 0.006255 -0.000132 0.000907 4 C -0.000422 0.005456 -0.000187 0.000098 0.000557 5 H -0.000022 0.000006 -0.000043 -0.000002 0.000046 6 H -0.000781 0.000016 -0.000192 0.000316 -0.001633 7 H -0.000022 -0.000043 0.000006 -0.000002 0.000046 8 H -0.000780 -0.000192 0.000016 0.000316 -0.001633 9 C -0.000148 -0.050682 0.368709 0.000013 -0.000070 10 C -0.000148 0.368700 -0.050666 0.000013 -0.000069 11 H -0.000093 -0.007466 -0.000137 0.000001 0.000011 12 H -0.000094 -0.000136 -0.007466 0.000001 0.000011 13 C -0.052126 0.001183 -0.000002 0.003051 0.005202 14 H 0.005573 0.000552 0.000003 0.000111 -0.000368 15 C -0.052126 -0.000001 0.001182 0.003057 0.005193 16 H 0.005571 0.000003 0.000554 0.000111 -0.000368 17 O 0.246424 -0.000032 0.000002 -0.037520 -0.047736 18 O 0.246449 0.000002 -0.000032 -0.037525 -0.047740 19 C 4.680553 0.000000 0.000000 0.364829 0.357226 20 H 0.000000 0.622252 -0.007451 0.000000 0.000000 21 H 0.000000 -0.007451 0.622237 0.000000 0.000000 22 H 0.364829 0.000000 0.000000 0.610367 -0.062046 23 H 0.357226 0.000000 0.000000 -0.062046 0.641510 Mulliken charges: 1 1 C -0.277697 2 C -0.157049 3 C -0.157035 4 C -0.277726 5 H 0.143593 6 H 0.144552 7 H 0.143589 8 H 0.144561 9 C -0.107669 10 C -0.107653 11 H 0.127145 12 H 0.127164 13 C 0.082772 14 H 0.169513 15 C 0.082715 16 H 0.169493 17 O -0.492779 18 O -0.492839 19 C 0.199925 20 H 0.115481 21 H 0.115471 22 H 0.154981 23 H 0.149491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010448 2 C -0.029885 3 C -0.029890 4 C 0.010425 9 C 0.007802 10 C 0.007828 13 C 0.252286 15 C 0.252208 17 O -0.492779 18 O -0.492839 19 C 0.504397 APT charges: 1 1 C -0.861175 2 C -0.593019 3 C -0.592881 4 C -0.861245 5 H 0.546143 6 H 0.334941 7 H 0.546168 8 H 0.334917 9 C -0.484438 10 C -0.484231 11 H 0.460236 12 H 0.460232 13 C -0.365236 14 H 0.517979 15 C -0.365225 16 H 0.518026 17 O -0.345440 18 O -0.345544 19 C -0.539849 20 H 0.584572 21 H 0.584541 22 H 0.630599 23 H 0.319927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019909 2 C -0.132787 3 C -0.132645 4 C 0.019840 9 C 0.100103 10 C 0.100342 13 C 0.152743 15 C 0.152802 17 O -0.345440 18 O -0.345544 19 C 0.410677 Electronic spatial extent (au): = 1390.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3101 Y= -0.0003 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8588 YY= -66.1586 ZZ= -61.7275 XY= 0.0018 XZ= -2.6008 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2772 YY= -1.5770 ZZ= 2.8542 XY= 0.0018 XZ= -2.6008 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8767 YYY= 0.0104 ZZZ= -2.9512 XYY= 5.2692 XXY= -0.0145 XXZ= 1.4971 XZZ= -3.9425 YZZ= -0.0048 YYZ= -5.0901 XYZ= 0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5427 YYYY= -454.7189 ZZZZ= -407.1671 XXXY= 0.0278 XXXZ= -19.5280 YYYX= -0.0042 YYYZ= -0.0047 ZZZX= 0.3738 ZZZY= 0.0189 XXYY= -253.5379 XXZZ= -216.4253 YYZZ= -137.9534 XXYZ= -0.0143 YYXZ= -3.5023 ZZXY= -0.0043 N-N= 6.604954320589D+02 E-N=-2.486044910442D+03 KE= 4.958094827763D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170440 29.026884 2 O -19.170416 29.026914 3 O -10.293251 15.889667 4 O -10.241239 15.882513 5 O -10.240711 15.893945 6 O -10.188206 15.890692 7 O -10.188172 15.885794 8 O -10.180509 15.882655 9 O -10.180313 15.889292 10 O -10.166790 15.876195 11 O -10.166277 15.886100 12 O -1.088068 2.283554 13 O -0.999380 2.767629 14 O -0.835083 1.394713 15 O -0.760557 1.677499 16 O -0.734137 1.497512 17 O -0.732312 1.513683 18 O -0.641312 1.900749 19 O -0.612376 1.610767 20 O -0.599428 1.542487 21 O -0.587122 1.401540 22 O -0.527541 1.247123 23 O -0.511451 1.103876 24 O -0.493560 1.049564 25 O -0.470949 1.359510 26 O -0.443152 1.027842 27 O -0.442927 1.608529 28 O -0.434988 1.690107 29 O -0.406476 1.392585 30 O -0.399565 1.219056 31 O -0.388386 1.811730 32 O -0.385879 1.223329 33 O -0.372180 1.422785 34 O -0.355791 1.385078 35 O -0.347154 2.473933 36 O -0.324462 1.482208 37 O -0.317520 1.405695 38 O -0.313652 1.774114 39 O -0.279435 1.502772 40 O -0.202597 1.352113 41 O -0.183872 1.752006 42 V 0.000724 1.510737 43 V 0.017758 1.637731 44 V 0.080536 0.954791 45 V 0.107049 1.041188 46 V 0.113918 1.991179 47 V 0.120987 0.961737 48 V 0.125969 1.514326 49 V 0.132782 1.334320 50 V 0.144511 1.273826 51 V 0.146388 1.254221 52 V 0.164476 1.925310 53 V 0.168395 1.646404 54 V 0.175842 1.299159 55 V 0.191584 1.262917 56 V 0.192286 1.997753 57 V 0.203073 1.233082 58 V 0.228778 1.228795 59 V 0.235372 1.167284 60 V 0.242940 1.427210 61 V 0.252968 1.464715 62 V 0.309580 1.689245 63 V 0.313853 1.508045 64 V 0.327894 1.919196 65 V 0.358490 2.545359 66 V 0.437477 1.981462 67 V 0.471551 1.808781 68 V 0.475918 1.813604 69 V 0.493250 1.677326 70 V 0.513324 2.067282 71 V 0.522672 1.954745 72 V 0.542358 2.475975 73 V 0.544418 1.920744 74 V 0.552827 1.951982 75 V 0.561827 2.277003 76 V 0.574672 2.142289 77 V 0.605495 2.269746 78 V 0.619000 1.980576 79 V 0.636767 1.989852 80 V 0.646215 2.490580 81 V 0.677821 2.473521 82 V 0.688266 2.500692 83 V 0.708614 2.479216 84 V 0.722640 2.480990 85 V 0.745057 2.569222 86 V 0.771360 2.526574 87 V 0.778573 2.228589 88 V 0.801057 2.668604 89 V 0.807657 2.458873 90 V 0.816155 2.575235 91 V 0.834046 2.514419 92 V 0.850856 2.703331 93 V 0.851690 2.261575 94 V 0.856990 2.778673 95 V 0.881763 2.806026 96 V 0.882711 2.627006 97 V 0.888647 2.727692 98 V 0.893908 2.460849 99 V 0.896012 2.577719 100 V 0.914012 2.683319 101 V 0.924717 2.584008 102 V 0.941921 2.582452 103 V 0.952611 2.695551 104 V 1.007919 2.239730 105 V 1.014819 2.432114 106 V 1.026738 2.835742 107 V 1.038025 2.336664 108 V 1.097718 3.176025 109 V 1.098682 2.941598 110 V 1.129616 2.461270 111 V 1.187419 2.702086 112 V 1.188688 3.036618 113 V 1.223283 2.411644 114 V 1.236812 2.496520 115 V 1.281791 2.619748 116 V 1.292356 2.575569 117 V 1.378405 2.658577 118 V 1.379626 2.833344 119 V 1.428291 2.612266 120 V 1.444483 2.590179 121 V 1.451006 2.632989 122 V 1.482609 2.611956 123 V 1.502814 2.854208 124 V 1.518739 2.815206 125 V 1.531070 2.760509 126 V 1.622124 2.793471 127 V 1.647069 2.764984 128 V 1.665572 2.877703 129 V 1.713891 2.911214 130 V 1.736638 2.905657 131 V 1.771954 2.929448 132 V 1.775579 3.074893 133 V 1.795636 3.099251 134 V 1.855933 3.224017 135 V 1.862786 3.107672 136 V 1.899387 3.317323 137 V 1.915602 3.229681 138 V 1.931434 3.860292 139 V 1.969222 3.391458 140 V 1.987788 3.402583 141 V 1.993949 3.617249 142 V 2.005377 3.415557 143 V 2.027544 3.666021 144 V 2.032417 3.533218 145 V 2.057486 3.452277 146 V 2.104213 3.470985 147 V 2.128641 3.540944 148 V 2.158741 3.709472 149 V 2.163802 3.695923 150 V 2.218046 3.479237 151 V 2.240144 3.498004 152 V 2.258262 3.596293 153 V 2.270196 3.522995 154 V 2.304356 3.965356 155 V 2.314279 3.629647 156 V 2.320761 3.612415 157 V 2.385428 3.744584 158 V 2.409843 3.826008 159 V 2.411504 3.714478 160 V 2.445115 3.898476 161 V 2.457686 3.856358 162 V 2.484123 3.901044 163 V 2.525436 3.951468 164 V 2.547624 4.030061 165 V 2.595626 4.300129 166 V 2.629210 4.423031 167 V 2.673328 4.227656 168 V 2.691279 4.250950 169 V 2.698566 4.367713 170 V 2.704132 4.335393 171 V 2.737015 4.261355 172 V 2.756536 4.301576 173 V 2.834004 4.415702 174 V 2.849199 4.641424 175 V 2.859952 4.635454 176 V 2.945403 4.770605 177 V 3.118528 4.888332 178 V 3.142397 4.867282 179 V 4.014553 10.856316 180 V 4.145396 10.684682 181 V 4.149627 10.153432 182 V 4.251756 10.325536 183 V 4.276322 10.302921 184 V 4.373831 10.564912 185 V 4.412389 10.414773 186 V 4.468013 10.422298 187 V 4.512081 10.458722 188 V 4.677898 10.784187 189 V 4.941037 11.865210 Total kinetic energy from orbitals= 4.958094827763D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.516 0.011 175.145 -1.188 0.009 128.430 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 -0.000895664 0.008975973 0.012541471 2 6 -0.019796855 -0.001090587 -0.007040975 3 6 -0.019818803 0.001096428 -0.007026271 4 6 -0.000894895 -0.008987407 0.012529682 5 1 -0.004646104 -0.001709723 -0.004550371 6 1 0.008484590 -0.000235317 -0.003087276 7 1 -0.004647744 0.001711729 -0.004543601 8 1 0.008484258 0.000244039 -0.003086894 9 6 0.018783725 -0.018656113 0.000431053 10 6 0.018763322 0.018695666 0.000425758 11 1 0.004466874 -0.000265110 0.000201127 12 1 0.004468352 0.000248334 0.000204321 13 6 -0.001354599 -0.021249916 0.022377263 14 1 -0.003585448 0.005365911 -0.009568769 15 6 -0.001332367 0.021208639 0.022373418 16 1 -0.003597156 -0.005361552 -0.009548561 17 8 -0.007565114 0.017449222 -0.001514083 18 8 -0.007528960 -0.017451920 -0.001543546 19 6 0.021046474 0.000017109 -0.021557356 20 1 -0.000354644 -0.000820472 -0.002240499 21 1 -0.000351558 0.000823212 -0.002245649 22 1 -0.000674100 -0.000005896 0.008315507 23 1 -0.007453585 -0.000002249 -0.001845750 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377263 RMS 0.010077715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015336447 RMS 0.003645580 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 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18886 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 0.55225 0.55189 -0.18643 0.18641 0.13886 D82 R20 D73 D75 D23 1 -0.13875 -0.13841 -0.11765 0.11761 -0.11477 RFO step: Lambda0=4.433514404D-03 Lambda=-1.42283358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191492 RMS(Int)= 0.00050430 Iteration 2 RMS(Cart)= 0.00052626 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84868 0.00304 0.00000 0.00832 0.00845 2.85713 R2 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R3 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R4 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07891 R5 2.62805 0.01532 0.00000 -0.00361 -0.00386 2.62419 R6 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R7 4.05138 0.00080 0.00000 0.17528 0.17545 4.22683 R8 2.84859 0.00304 0.00000 0.00835 0.00848 2.85707 R9 2.62790 0.01534 0.00000 -0.00355 -0.00379 2.62410 R10 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R11 4.05359 0.00079 0.00000 0.17491 0.17508 4.22868 R12 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R13 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07892 R14 4.29118 0.00203 0.00000 0.05769 0.05776 4.34894 R15 4.29204 0.00202 0.00000 0.05761 0.05767 4.34971 R16 2.65756 -0.01365 0.00000 -0.00165 -0.00218 2.65538 R17 2.05100 0.00172 0.00000 0.00360 0.00360 2.05459 R18 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R19 2.02844 0.00230 0.00000 0.00380 0.00380 2.03224 R20 2.64726 0.00406 0.00000 -0.01758 -0.01703 2.63023 R21 2.66892 -0.00856 0.00000 -0.02607 -0.02627 2.64265 R22 2.02854 0.00227 0.00000 0.00375 0.00375 2.03229 R23 2.66910 -0.00857 0.00000 -0.02613 -0.02633 2.64277 R24 2.74462 -0.01322 0.00000 -0.03749 -0.03754 2.70708 R25 2.74455 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A2 1.88375 0.00037 0.00000 -0.00511 -0.00515 1.87860 A3 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92198 A4 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A5 1.93016 0.00092 0.00000 0.00722 0.00704 1.93720 A6 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A7 2.09757 -0.00051 0.00000 0.00064 0.00115 2.09872 A8 2.00363 0.00024 0.00000 0.01006 0.01001 2.01365 A9 1.69740 -0.00310 0.00000 -0.03403 -0.03410 1.66330 A10 2.10631 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A11 1.66918 0.00669 0.00000 0.03128 0.03105 1.70024 A12 1.71088 0.00004 0.00000 0.00500 0.00550 1.71638 A13 2.09775 -0.00052 0.00000 0.00060 0.00110 2.09886 A14 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A15 1.69692 -0.00309 0.00000 -0.03395 -0.03401 1.66290 A16 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A17 1.66871 0.00669 0.00000 0.03136 0.03113 1.69984 A18 1.71098 0.00004 0.00000 0.00502 0.00552 1.71650 A19 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A20 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A21 1.93015 0.00093 0.00000 0.00725 0.00707 1.93722 A22 1.88377 0.00038 0.00000 -0.00508 -0.00512 1.87865 A23 1.91818 -0.00015 0.00000 0.00338 0.00377 1.92196 A24 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A25 2.14667 -0.00066 0.00000 0.00472 0.00486 2.15153 A26 2.14646 -0.00067 0.00000 0.00473 0.00486 2.15132 A27 2.05846 -0.00023 0.00000 0.00588 0.00564 2.06411 A28 2.11454 -0.00008 0.00000 -0.00847 -0.00855 2.10599 A29 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A30 2.05853 -0.00022 0.00000 0.00588 0.00565 2.06418 A31 2.11454 -0.00009 0.00000 -0.00849 -0.00857 2.10596 A32 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09461 A33 1.53267 0.00303 0.00000 0.00501 0.00435 1.53702 A34 1.88082 -0.00064 0.00000 -0.00870 -0.00864 1.87218 A35 1.79105 0.00539 0.00000 0.02000 0.01985 1.81090 A36 2.30138 -0.00511 0.00000 -0.03767 -0.03746 2.26392 A37 1.94098 0.00391 0.00000 0.03391 0.03381 1.97479 A38 1.90603 -0.00242 0.00000 -0.00154 -0.00170 1.90433 A39 1.88096 -0.00062 0.00000 -0.00866 -0.00861 1.87235 A40 1.53334 0.00302 0.00000 0.00488 0.00421 1.53756 A41 1.79127 0.00538 0.00000 0.01991 0.01976 1.81103 A42 2.30093 -0.00510 0.00000 -0.03752 -0.03731 2.26362 A43 1.90593 -0.00243 0.00000 -0.00154 -0.00170 1.90424 A44 1.94094 0.00390 0.00000 0.03385 0.03375 1.97470 A45 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.86999 A46 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A49 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A50 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A51 1.89789 -0.00031 0.00000 0.00780 0.00757 1.90546 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A53 1.07254 -0.00008 0.00000 -0.00573 -0.00592 1.06663 A54 1.81222 -0.00011 0.00000 -0.00100 -0.00102 1.81120 A55 1.81214 -0.00011 0.00000 -0.00102 -0.00104 1.81110 D1 -0.58709 -0.00323 0.00000 0.01123 0.01105 -0.57604 D2 2.95974 0.00120 0.00000 0.01828 0.01813 2.97787 D3 1.17342 0.00265 0.00000 0.02737 0.02694 1.20036 D4 1.52813 -0.00320 0.00000 0.00298 0.00294 1.53107 D5 -1.20822 0.00122 0.00000 0.01002 0.01002 -1.19820 D6 -2.99454 0.00267 0.00000 0.01911 0.01884 -2.97571 D7 -2.74986 -0.00349 0.00000 -0.00005 -0.00006 -2.74992 D8 0.79698 0.00093 0.00000 0.00699 0.00702 0.80399 D9 -0.98935 0.00238 0.00000 0.01608 0.01583 -0.97352 D10 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D11 2.09926 -0.00001 0.00000 -0.00940 -0.00945 2.08980 D12 -2.15583 0.00034 0.00000 -0.00923 -0.00938 -2.16521 D13 -2.09860 0.00001 0.00000 0.00935 0.00940 -2.08920 D14 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00032 D15 2.02843 0.00035 0.00000 0.00016 0.00005 2.02849 D16 2.15647 -0.00034 0.00000 0.00918 0.00933 2.16580 D17 -2.02777 -0.00034 0.00000 -0.00019 -0.00009 -2.02786 D18 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D19 1.72145 -0.00040 0.00000 0.02542 0.02544 1.74689 D20 -0.46368 0.00052 0.00000 0.01907 0.01932 -0.44436 D21 -2.53261 -0.00023 0.00000 0.02019 0.02028 -2.51233 D22 0.61621 0.00370 0.00000 -0.00946 -0.00928 0.60693 D23 -2.69883 0.00133 0.00000 -0.04106 -0.04104 -2.73987 D24 -2.95458 -0.00061 0.00000 -0.01149 -0.01120 -2.96578 D25 0.01356 -0.00297 0.00000 -0.04309 -0.04296 -0.02940 D26 -1.16021 0.00335 0.00000 0.01125 0.01156 -1.14866 D27 1.80793 0.00098 0.00000 -0.02034 -0.02020 1.78773 D28 -1.10288 -0.00276 0.00000 -0.01802 -0.01763 -1.12051 D29 2.84958 0.00168 0.00000 0.02271 0.02292 2.87250 D30 0.90774 -0.00326 0.00000 -0.01406 -0.01397 0.89378 D31 1.01691 -0.00248 0.00000 -0.01739 -0.01714 0.99977 D32 -1.31382 0.00196 0.00000 0.02334 0.02340 -1.29041 D33 3.02753 -0.00298 0.00000 -0.01342 -0.01348 3.01405 D34 -3.13481 -0.00233 0.00000 -0.02196 -0.02165 3.12673 D35 0.81765 0.00210 0.00000 0.01877 0.01890 0.83655 D36 -1.12419 -0.00283 0.00000 -0.01799 -0.01798 -1.14217 D37 0.58652 0.00322 0.00000 -0.01119 -0.01100 0.57551 D38 -1.52871 0.00320 0.00000 -0.00293 -0.00290 -1.53161 D39 2.74928 0.00349 0.00000 0.00011 0.00012 2.74940 D40 -2.95939 -0.00120 0.00000 -0.01842 -0.01828 -2.97767 D41 1.20857 -0.00122 0.00000 -0.01017 -0.01017 1.19840 D42 -0.79663 -0.00093 0.00000 -0.00713 -0.00715 -0.80378 D43 -1.17318 -0.00265 0.00000 -0.02746 -0.02703 -1.20021 D44 2.99478 -0.00268 0.00000 -0.01920 -0.01892 2.97586 D45 0.98958 -0.00239 0.00000 -0.01616 -0.01591 0.97368 D46 -0.61578 -0.00369 0.00000 0.00943 0.00925 -0.60653 D47 2.69917 -0.00134 0.00000 0.04098 0.04096 2.74014 D48 2.95403 0.00061 0.00000 0.01168 0.01138 2.96541 D49 -0.01420 0.00297 0.00000 0.04323 0.04310 0.02889 D50 1.15983 -0.00333 0.00000 -0.01115 -0.01145 1.14838 D51 -1.80841 -0.00098 0.00000 0.02040 0.02026 -1.78815 D52 -2.84940 -0.00168 0.00000 -0.02275 -0.02296 -2.87236 D53 1.10288 0.00276 0.00000 0.01808 0.01769 1.12057 D54 -0.90769 0.00326 0.00000 0.01409 0.01400 -0.89369 D55 1.31400 -0.00195 0.00000 -0.02337 -0.02343 1.29057 D56 -1.01690 0.00249 0.00000 0.01746 0.01721 -0.99969 D57 -3.02747 0.00299 0.00000 0.01347 0.01352 -3.01395 D58 -0.81747 -0.00211 0.00000 -0.01880 -0.01892 -0.83640 D59 3.13481 0.00234 0.00000 0.02203 0.02172 -3.12666 D60 1.12424 0.00284 0.00000 0.01804 0.01803 1.14227 D61 0.46298 -0.00052 0.00000 -0.01902 -0.01927 0.44371 D62 -1.72215 0.00041 0.00000 -0.02536 -0.02538 -1.74753 D63 2.53190 0.00023 0.00000 -0.02014 -0.02023 2.51166 D64 0.50847 -0.00079 0.00000 -0.02371 -0.02384 0.48463 D65 -1.20911 -0.00071 0.00000 -0.02208 -0.02218 -1.23128 D66 -0.50815 0.00079 0.00000 0.02369 0.02383 -0.48432 D67 1.20957 0.00071 0.00000 0.02210 0.02220 1.23176 D68 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D69 2.96985 -0.00234 0.00000 -0.03186 -0.03213 2.93772 D70 -2.97015 0.00234 0.00000 0.03194 0.03221 -2.93794 D71 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00005 D72 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D73 1.80712 0.00098 0.00000 -0.02205 -0.02174 1.78538 D74 -1.93350 -0.00479 0.00000 -0.01812 -0.01787 -1.95137 D75 -1.80626 -0.00098 0.00000 0.02190 0.02159 -1.78466 D76 0.00086 0.00000 0.00000 -0.00013 -0.00013 0.00073 D77 2.54343 -0.00576 0.00000 0.00381 0.00375 2.54717 D78 1.93322 0.00479 0.00000 0.01816 0.01791 1.95113 D79 -2.54284 0.00576 0.00000 -0.00387 -0.00381 -2.54665 D80 -0.00028 0.00000 0.00000 0.00006 0.00007 -0.00022 D81 1.95628 0.00008 0.00000 -0.01352 -0.01349 1.94279 D82 -2.71111 0.00651 0.00000 0.00815 0.00841 -2.70270 D83 -0.03595 -0.00082 0.00000 -0.01270 -0.01261 -0.04856 D84 -1.95605 -0.00009 0.00000 0.01342 0.01339 -1.94266 D85 0.03639 0.00082 0.00000 0.01259 0.01251 0.04890 D86 2.71052 -0.00651 0.00000 -0.00808 -0.00833 2.70219 D87 0.05714 0.00152 0.00000 0.02048 0.02052 0.07766 D88 2.08558 0.00575 0.00000 0.05534 0.05566 2.14124 D89 -1.98690 -0.00037 0.00000 0.00160 0.00169 -1.98521 D90 -0.05731 -0.00152 0.00000 -0.02045 -0.02048 -0.07779 D91 -2.08574 -0.00575 0.00000 -0.05530 -0.05562 -2.14136 D92 1.98670 0.00038 0.00000 -0.00155 -0.00164 1.98506 D93 1.56442 0.00246 0.00000 0.00749 0.00744 1.57186 D94 0.45619 0.00258 0.00000 0.01376 0.01391 0.47010 D95 -0.45645 -0.00257 0.00000 -0.01370 -0.01384 -0.47029 D96 -1.56468 -0.00245 0.00000 -0.00742 -0.00737 -1.57205 D97 -2.58764 -0.00006 0.00000 -0.00310 -0.00319 -2.59083 D98 2.58732 0.00006 0.00000 0.00318 0.00328 2.59060 Item Value Threshold Converged? Maximum Force 0.015336 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121717 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.922261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709691 0.775078 1.436270 2 6 0 1.134523 1.360252 0.108483 3 6 0 1.135758 -1.360169 0.107043 4 6 0 0.710187 -0.776836 1.435366 5 1 0 1.412584 1.140912 2.202713 6 1 0 -0.276090 1.168717 1.725285 7 1 0 1.413074 -1.143101 2.201616 8 1 0 -0.275427 -1.171465 1.723617 9 6 0 2.072205 0.703462 -0.677490 10 6 0 2.072734 -0.701705 -0.678293 11 1 0 1.000057 -2.435947 0.004711 12 1 0 0.998260 2.436107 0.007594 13 6 0 -0.689385 -0.695340 -1.003920 14 1 0 -0.418767 -1.381879 -1.786191 15 6 0 -0.689550 0.696516 -1.002924 16 1 0 -0.419596 1.384007 -1.784624 17 8 0 -1.746471 -1.153857 -0.211495 18 8 0 -1.747000 1.153544 -0.210011 19 6 0 -2.384055 -0.000649 0.350403 20 1 0 2.657149 -1.244891 -1.416890 21 1 0 2.656231 1.247953 -1.415423 22 1 0 -3.445300 -0.000720 0.067162 23 1 0 -2.236782 -0.001321 1.437287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511929 0.000000 3 C 2.551011 2.720422 0.000000 4 C 1.551914 2.551044 1.511897 0.000000 5 H 1.102419 2.123965 3.274733 2.181729 0.000000 6 H 1.100112 2.154197 3.317724 2.200449 1.755087 7 H 2.181723 3.274992 2.123972 1.102424 2.284014 8 H 2.200467 3.317561 2.154151 1.100117 2.902758 9 C 2.515860 1.388660 2.398124 2.917282 2.986978 10 C 2.917216 2.398109 1.388615 2.515896 3.482992 11 H 3.527656 3.799997 1.089121 2.209853 4.218449 12 H 2.209843 1.089132 3.800067 3.527680 2.582197 13 C 3.173967 2.964716 2.237719 2.813460 4.251187 14 H 4.038580 3.677197 2.449766 3.466849 5.062576 15 C 2.813132 2.236742 2.965423 3.174159 3.859089 16 H 3.467021 2.449429 3.678047 4.039057 4.394864 17 O 3.531098 3.837090 2.907108 2.981521 4.590642 18 O 2.981410 2.906431 3.837912 3.531487 3.975470 19 C 3.369292 3.780340 3.781086 3.369562 4.375921 20 H 4.001673 3.381113 2.156453 3.484982 4.510269 21 H 3.484936 2.156501 3.381130 4.001731 3.827405 22 H 4.443003 4.777942 4.778681 4.443244 5.427977 23 H 3.047048 3.871085 3.871698 3.047303 3.899801 6 7 8 9 10 6 H 0.000000 7 H 2.902528 0.000000 8 H 2.340183 1.755085 0.000000 9 C 3.391796 3.483318 3.846043 0.000000 10 C 3.846120 2.987283 3.391712 1.405167 0.000000 11 H 4.193153 2.582329 2.486044 3.386855 2.150518 12 H 2.486103 4.218594 4.193041 2.150525 3.386857 13 C 3.330778 3.859570 2.799556 3.112810 2.781255 14 H 4.342391 4.394912 3.519030 3.432609 2.810276 15 C 2.799472 4.251387 3.330897 2.780872 3.112977 16 H 3.519432 5.063107 4.342692 2.810331 3.433056 17 O 3.362661 3.975669 2.430831 4.271894 3.874103 18 O 2.430880 4.590924 3.363051 3.873944 4.272190 19 C 2.775110 4.376114 2.775399 4.627158 4.627383 20 H 4.929773 3.827750 4.297462 2.164474 1.087252 21 H 4.297538 4.510604 4.929683 1.087245 2.164485 22 H 3.763090 5.428142 3.763321 5.611885 5.612111 23 H 2.301357 3.899911 2.301768 4.851431 4.851613 11 12 13 14 15 11 H 0.000000 12 H 4.872055 0.000000 13 C 2.627025 3.698279 0.000000 14 H 2.516237 4.450016 1.075415 0.000000 15 C 3.698976 2.626029 1.391856 2.237533 0.000000 16 H 4.450750 2.515805 2.237402 2.765886 1.075441 17 O 3.038736 4.524311 1.398430 2.072307 2.273174 18 O 4.525138 3.037890 2.273150 3.267555 1.398494 19 C 4.183587 4.182745 2.277870 3.214839 2.277911 20 H 2.487070 4.281450 3.416407 3.101033 3.891121 21 H 4.281449 2.487078 3.890870 4.063139 3.415918 22 H 5.069066 5.068225 3.037233 3.808204 3.037331 23 H 4.296139 4.295414 2.972473 3.949928 2.972462 16 17 18 19 20 16 H 0.000000 17 O 3.267428 0.000000 18 O 2.072322 2.307402 0.000000 19 C 3.214764 1.432527 1.432502 0.000000 20 H 4.063581 4.566523 5.158059 5.484998 0.000000 21 H 3.100892 5.157705 4.566221 5.484673 2.492844 22 H 3.808079 2.072051 2.072046 1.098392 6.402364 23 H 3.949938 2.070562 2.070553 1.096817 5.800289 21 22 23 21 H 0.000000 22 H 6.402025 0.000000 23 H 5.800019 1.826953 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735813 0.775195 1.425201 2 6 0 1.141516 1.360207 0.091374 3 6 0 1.142585 -1.360215 0.090204 4 6 0 0.736212 -0.776719 1.424454 5 1 0 1.449686 1.141071 2.181407 6 1 0 -0.245685 1.168919 1.728336 7 1 0 1.450038 -1.142942 2.180544 8 1 0 -0.245171 -1.171263 1.726907 9 6 0 2.067751 0.703282 -0.707948 10 6 0 2.068193 -0.701885 -0.708609 11 1 0 1.005366 -2.435996 -0.010050 12 1 0 1.003873 2.436058 -0.007657 13 6 0 -0.698328 -0.695402 -0.994438 14 1 0 -0.439037 -1.382038 -1.780451 15 6 0 -0.698404 0.696454 -0.993587 16 1 0 -0.439695 1.383848 -1.779165 17 8 0 -1.743921 -1.153778 -0.186829 18 8 0 -1.744304 1.153624 -0.185581 19 6 0 -2.373288 -0.000475 0.384068 20 1 0 2.641885 -1.245181 -1.455486 21 1 0 2.641122 1.247663 -1.454270 22 1 0 -3.438500 -0.000518 0.116135 23 1 0 -2.210382 -0.001041 1.468720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062977 1.0592523 0.9900061 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 656.3037596165 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000054 -0.006234 0.000026 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) = -500.486811557 A.U. after 13 cycles NFock= 13 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 0.000204007 0.002874023 0.004858120 2 6 -0.008639255 -0.000582134 -0.003673608 3 6 -0.008653967 0.000590881 -0.003674961 4 6 0.000205254 -0.002879889 0.004853910 5 1 -0.001506228 -0.000582498 -0.001409966 6 1 0.003326571 0.000544064 -0.001798583 7 1 -0.001507126 0.000582053 -0.001407763 8 1 0.003325936 -0.000537159 -0.001798478 9 6 0.008269416 -0.006041470 0.001197300 10 6 0.008261513 0.006053913 0.001196081 11 1 0.002390208 -0.000229005 0.000482233 12 1 0.002387775 0.000223296 0.000482730 13 6 0.000816154 -0.009569838 0.009128932 14 1 -0.001633756 0.002792785 -0.004256146 15 6 0.000816528 0.009546534 0.009121202 16 1 -0.001633727 -0.002788626 -0.004248776 17 8 -0.004073489 0.005748858 -0.001396782 18 8 -0.004060428 -0.005747507 -0.001404553 19 6 0.007252038 0.000006279 -0.007837927 20 1 -0.000582428 -0.000239775 -0.001145360 21 1 -0.000581657 0.000240758 -0.001147434 22 1 -0.000424729 -0.000002234 0.003741895 23 1 -0.003958610 -0.000003310 0.000137935 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569838 RMS 0.004103885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760382 RMS 0.001409605 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 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08400 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40714 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.55596 -0.55562 0.18265 -0.18263 -0.14314 D82 R20 D73 D75 D23 1 0.14306 0.13457 0.11437 -0.11435 0.11014 RFO step: Lambda0=7.672078270D-04 Lambda=-3.69263490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753341 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034758 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85713 0.00125 0.00000 0.00506 0.00511 2.86224 R2 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R3 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R4 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R5 2.62419 0.00576 0.00000 -0.00478 -0.00491 2.61927 R6 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R7 4.22683 0.00084 0.00000 0.12888 0.12902 4.35585 R8 2.85707 0.00125 0.00000 0.00511 0.00515 2.86222 R9 2.62410 0.00576 0.00000 -0.00471 -0.00484 2.61927 R10 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R11 4.22868 0.00083 0.00000 0.12785 0.12798 4.35666 R12 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 4.34894 0.00153 0.00000 0.07412 0.07412 4.42305 R15 4.34971 0.00153 0.00000 0.07374 0.07374 4.42345 R16 2.65538 -0.00454 0.00000 0.00384 0.00356 2.65895 R17 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R18 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R19 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R20 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62246 R21 2.64265 -0.00220 0.00000 -0.01141 -0.01141 2.63124 R22 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R23 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63127 R24 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R25 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A2 1.87860 0.00009 0.00000 -0.00033 -0.00037 1.87824 A3 1.92198 -0.00001 0.00000 -0.00740 -0.00715 1.91483 A4 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A5 1.93720 0.00030 0.00000 0.01026 0.01012 1.94731 A6 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A7 2.09872 -0.00030 0.00000 0.00097 0.00121 2.09993 A8 2.01365 0.00020 0.00000 0.00485 0.00495 2.01860 A9 1.66330 -0.00130 0.00000 -0.02546 -0.02542 1.63788 A10 2.09353 -0.00069 0.00000 -0.01165 -0.01208 2.08146 A11 1.70024 0.00292 0.00000 0.02252 0.02239 1.72263 A12 1.71638 0.00018 0.00000 0.01632 0.01654 1.73292 A13 2.09886 -0.00030 0.00000 0.00090 0.00113 2.09999 A14 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A15 1.66290 -0.00130 0.00000 -0.02527 -0.02523 1.63767 A16 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A17 1.69984 0.00292 0.00000 0.02275 0.02263 1.72247 A18 1.71650 0.00018 0.00000 0.01636 0.01658 1.73309 A19 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A20 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A21 1.93722 0.00030 0.00000 0.01026 0.01012 1.94734 A22 1.87865 0.00009 0.00000 -0.00033 -0.00037 1.87828 A23 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91479 A24 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A25 2.15153 0.00000 0.00000 0.00507 0.00489 2.15642 A26 2.15132 0.00000 0.00000 0.00517 0.00499 2.15632 A27 2.06411 -0.00015 0.00000 0.00348 0.00336 2.06746 A28 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A29 2.09464 0.00001 0.00000 -0.00356 -0.00383 2.09080 A30 2.06418 -0.00015 0.00000 0.00344 0.00331 2.06750 A31 2.10596 -0.00008 0.00000 -0.00658 -0.00680 2.09916 A32 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A33 1.53702 0.00144 0.00000 0.00846 0.00797 1.54499 A34 1.87218 -0.00033 0.00000 -0.00648 -0.00646 1.86572 A35 1.81090 0.00234 0.00000 0.03147 0.03140 1.84230 A36 2.26392 -0.00235 0.00000 -0.03664 -0.03645 2.22747 A37 1.97479 0.00161 0.00000 0.02147 0.02097 1.99576 A38 1.90433 -0.00095 0.00000 -0.00066 -0.00091 1.90342 A39 1.87235 -0.00033 0.00000 -0.00658 -0.00656 1.86579 A40 1.53756 0.00144 0.00000 0.00811 0.00761 1.54517 A41 1.81103 0.00234 0.00000 0.03132 0.03124 1.84228 A42 2.26362 -0.00235 0.00000 -0.03641 -0.03623 2.22739 A43 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A44 1.97470 0.00161 0.00000 0.02149 0.02102 1.99571 A45 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A46 1.87001 0.00008 0.00000 -0.00301 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90586 0.00048 0.00000 0.01019 0.01012 1.91597 A49 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A50 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91639 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92300 A53 1.06663 -0.00019 0.00000 -0.00784 -0.00792 1.05871 A54 1.81120 -0.00015 0.00000 -0.00278 -0.00277 1.80843 A55 1.81110 -0.00015 0.00000 -0.00278 -0.00278 1.80832 D1 -0.57604 -0.00147 0.00000 0.00848 0.00836 -0.56768 D2 2.97787 0.00069 0.00000 0.02600 0.02599 3.00386 D3 1.20036 0.00110 0.00000 0.01955 0.01933 1.21970 D4 1.53107 -0.00147 0.00000 0.00526 0.00521 1.53629 D5 -1.19820 0.00070 0.00000 0.02278 0.02284 -1.17536 D6 -2.97571 0.00111 0.00000 0.01633 0.01619 -2.95952 D7 -2.74992 -0.00157 0.00000 0.00078 0.00079 -2.74913 D8 0.80399 0.00059 0.00000 0.01829 0.01842 0.82241 D9 -0.97352 0.00100 0.00000 0.01185 0.01177 -0.96175 D10 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D11 2.08980 -0.00004 0.00000 -0.00220 -0.00225 2.08756 D12 -2.16521 0.00007 0.00000 0.00189 0.00180 -2.16342 D13 -2.08920 0.00004 0.00000 0.00198 0.00203 -2.08717 D14 0.00032 0.00000 0.00000 -0.00011 -0.00011 0.00022 D15 2.02849 0.00011 0.00000 0.00398 0.00394 2.03243 D16 2.16580 -0.00007 0.00000 -0.00210 -0.00201 2.16380 D17 -2.02786 -0.00011 0.00000 -0.00418 -0.00414 -2.03200 D18 0.00031 0.00000 0.00000 -0.00009 -0.00010 0.00021 D19 1.74689 0.00017 0.00000 0.02746 0.02750 1.77439 D20 -0.44436 0.00046 0.00000 0.02562 0.02584 -0.41851 D21 -2.51233 0.00020 0.00000 0.02323 0.02334 -2.48898 D22 0.60693 0.00163 0.00000 -0.00774 -0.00761 0.59931 D23 -2.73987 0.00045 0.00000 -0.04472 -0.04470 -2.78457 D24 -2.96578 -0.00042 0.00000 -0.02201 -0.02173 -2.98751 D25 -0.02940 -0.00160 0.00000 -0.05899 -0.05881 -0.08821 D26 -1.14866 0.00144 0.00000 0.00823 0.00834 -1.14032 D27 1.78773 0.00026 0.00000 -0.02875 -0.02874 1.75899 D28 -1.12051 -0.00101 0.00000 -0.01166 -0.01142 -1.13193 D29 2.87250 0.00103 0.00000 0.02575 0.02589 2.89839 D30 0.89378 -0.00115 0.00000 -0.00066 -0.00064 0.89313 D31 0.99977 -0.00104 0.00000 -0.01174 -0.01160 0.98817 D32 -1.29041 0.00100 0.00000 0.02566 0.02571 -1.26470 D33 3.01405 -0.00118 0.00000 -0.00075 -0.00083 3.01323 D34 3.12673 -0.00097 0.00000 -0.01416 -0.01383 3.11290 D35 0.83655 0.00107 0.00000 0.02324 0.02348 0.86003 D36 -1.14217 -0.00111 0.00000 -0.00316 -0.00306 -1.14523 D37 0.57551 0.00147 0.00000 -0.00825 -0.00813 0.56738 D38 -1.53161 0.00147 0.00000 -0.00504 -0.00500 -1.53660 D39 2.74940 0.00157 0.00000 -0.00056 -0.00058 2.74882 D40 -2.97767 -0.00069 0.00000 -0.02628 -0.02627 -3.00393 D41 1.19840 -0.00070 0.00000 -0.02307 -0.02313 1.17527 D42 -0.80378 -0.00059 0.00000 -0.01859 -0.01871 -0.82249 D43 -1.20021 -0.00110 0.00000 -0.01970 -0.01948 -1.21969 D44 2.97586 -0.00111 0.00000 -0.01649 -0.01635 2.95951 D45 0.97368 -0.00100 0.00000 -0.01201 -0.01193 0.96175 D46 -0.60653 -0.00163 0.00000 0.00750 0.00738 -0.59915 D47 2.74014 -0.00045 0.00000 0.04453 0.04451 2.78465 D48 2.96541 0.00042 0.00000 0.02231 0.02203 2.98744 D49 0.02889 0.00160 0.00000 0.05934 0.05916 0.08805 D50 1.14838 -0.00144 0.00000 -0.00811 -0.00823 1.14015 D51 -1.78815 -0.00026 0.00000 0.02892 0.02891 -1.75924 D52 -2.87236 -0.00103 0.00000 -0.02578 -0.02592 -2.89828 D53 1.12057 0.00101 0.00000 0.01171 0.01147 1.13204 D54 -0.89369 0.00115 0.00000 0.00067 0.00066 -0.89303 D55 1.29057 -0.00100 0.00000 -0.02570 -0.02575 1.26482 D56 -0.99969 0.00105 0.00000 0.01179 0.01165 -0.98805 D57 -3.01395 0.00119 0.00000 0.00076 0.00084 -3.01311 D58 -0.83640 -0.00107 0.00000 -0.02328 -0.02352 -0.85991 D59 -3.12666 0.00098 0.00000 0.01421 0.01388 -3.11278 D60 1.14227 0.00111 0.00000 0.00317 0.00307 1.14534 D61 0.44371 -0.00046 0.00000 -0.02538 -0.02560 0.41810 D62 -1.74753 -0.00017 0.00000 -0.02721 -0.02724 -1.77477 D63 2.51166 -0.00020 0.00000 -0.02298 -0.02309 2.48858 D64 0.48463 -0.00060 0.00000 -0.03156 -0.03154 0.45309 D65 -1.23128 -0.00047 0.00000 -0.02848 -0.02848 -1.25977 D66 -0.48432 0.00060 0.00000 0.03144 0.03143 -0.45290 D67 1.23176 0.00048 0.00000 0.02838 0.02838 1.26014 D68 -0.00018 0.00000 0.00000 0.00013 0.00013 -0.00006 D69 2.93772 -0.00118 0.00000 -0.03703 -0.03720 2.90052 D70 -2.93794 0.00119 0.00000 0.03723 0.03739 -2.90055 D71 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00003 D72 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 D73 1.78538 0.00053 0.00000 -0.01295 -0.01291 1.77247 D74 -1.95137 -0.00209 0.00000 -0.03278 -0.03260 -1.98397 D75 -1.78466 -0.00053 0.00000 0.01240 0.01236 -1.77230 D76 0.00073 0.00000 0.00000 -0.00052 -0.00052 0.00022 D77 2.54717 -0.00262 0.00000 -0.02036 -0.02021 2.52696 D78 1.95113 0.00209 0.00000 0.03293 0.03275 1.98388 D79 -2.54665 0.00262 0.00000 0.02001 0.01987 -2.52679 D80 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D81 1.94279 -0.00021 0.00000 -0.01926 -0.01918 1.92360 D82 -2.70270 0.00289 0.00000 0.01012 0.01064 -2.69206 D83 -0.04856 -0.00057 0.00000 -0.02698 -0.02700 -0.07556 D84 -1.94266 0.00020 0.00000 0.01915 0.01907 -1.92358 D85 0.04890 0.00057 0.00000 0.02671 0.02673 0.07563 D86 2.70219 -0.00289 0.00000 -0.00978 -0.01029 2.69190 D87 0.07766 0.00102 0.00000 0.04312 0.04329 0.12095 D88 2.14124 0.00278 0.00000 0.06257 0.06264 2.20388 D89 -1.98521 0.00028 0.00000 0.02246 0.02248 -1.96273 D90 -0.07779 -0.00102 0.00000 -0.04302 -0.04319 -0.12097 D91 -2.14136 -0.00278 0.00000 -0.06248 -0.06254 -2.20390 D92 1.98506 -0.00028 0.00000 -0.02234 -0.02236 1.96270 D93 1.57186 0.00082 0.00000 0.00370 0.00367 1.57553 D94 0.47010 0.00106 0.00000 0.01270 0.01274 0.48284 D95 -0.47029 -0.00105 0.00000 -0.01260 -0.01264 -0.48293 D96 -1.57205 -0.00081 0.00000 -0.00360 -0.00358 -1.57563 D97 -2.59083 -0.00012 0.00000 -0.00443 -0.00447 -2.59530 D98 2.59060 0.00012 0.00000 0.00456 0.00460 2.59520 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117971 0.001800 NO RMS Displacement 0.027492 0.001200 NO Predicted change in Energy=-1.625858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720960 0.778299 1.438605 2 6 0 1.169514 1.364120 0.115833 3 6 0 1.170464 -1.363881 0.114226 4 6 0 0.721376 -0.779954 1.437644 5 1 0 1.410511 1.140625 2.213663 6 1 0 -0.262235 1.180720 1.706570 7 1 0 1.410955 -1.142865 2.212405 8 1 0 -0.261653 -1.183253 1.704902 9 6 0 2.111333 0.704436 -0.658091 10 6 0 2.111791 -0.702617 -0.658939 11 1 0 1.062312 -2.442862 0.013923 12 1 0 1.060688 2.443159 0.016890 13 6 0 -0.731304 -0.693399 -1.003273 14 1 0 -0.454778 -1.350299 -1.810656 15 6 0 -0.731562 0.694347 -1.002383 16 1 0 -0.455441 1.352325 -1.809030 17 8 0 -1.797572 -1.148748 -0.232245 18 8 0 -1.798056 1.148285 -0.230806 19 6 0 -2.415246 -0.000714 0.342060 20 1 0 2.677486 -1.242717 -1.415635 21 1 0 2.676657 1.245816 -1.414148 22 1 0 -3.488908 -0.000799 0.109504 23 1 0 -2.263262 -0.001357 1.429269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514632 0.000000 3 C 2.558313 2.728001 0.000000 4 C 1.558254 2.558333 1.514624 0.000000 5 H 1.098852 2.123422 3.276859 2.183057 0.000000 6 H 1.095637 2.148019 3.326136 2.209990 1.748380 7 H 2.183056 3.277023 2.123450 1.098853 2.283490 8 H 2.210006 3.326031 2.147984 1.095637 2.907813 9 C 2.516888 1.386060 2.399926 2.920189 2.988040 10 C 2.920139 2.399908 1.386056 2.516922 3.484419 11 H 3.538661 3.809854 1.089018 2.215510 4.219180 12 H 2.215502 1.089018 3.809866 3.538663 2.577748 13 C 3.199645 3.016437 2.305444 2.841803 4.277814 14 H 4.058446 3.703749 2.519279 3.501440 5.087155 15 C 2.841705 2.305015 3.016757 3.199738 3.889806 16 H 3.501508 2.519071 3.704087 4.058621 4.439444 17 O 3.584446 3.903750 2.995924 3.044607 4.638479 18 O 3.044546 2.995533 3.904118 3.584601 4.033657 19 C 3.412485 3.842454 3.842844 3.412611 4.409305 20 H 4.007391 3.378605 2.150877 3.490232 4.522980 21 H 3.490204 2.150888 3.378618 4.007442 3.843853 22 H 4.482910 4.854270 4.854664 4.483026 5.452948 23 H 3.084401 3.920918 3.921261 3.084533 3.926322 6 7 8 9 10 6 H 0.000000 7 H 2.907659 0.000000 8 H 2.363974 1.748373 0.000000 9 C 3.384124 3.484652 3.844238 0.000000 10 C 3.844294 2.988245 3.384079 1.407054 0.000000 11 H 4.213055 2.577764 2.489761 3.384898 2.140702 12 H 2.489759 4.219306 4.212937 2.140704 3.384889 13 C 3.328002 3.889971 2.791905 3.186484 2.863885 14 H 4.337512 4.439483 3.524819 3.483572 2.886731 15 C 2.791998 4.277919 3.328000 2.863686 3.186553 16 H 3.525085 5.087372 4.337560 2.886651 3.483701 17 O 3.397453 4.033732 2.472402 4.346858 3.957805 18 O 2.472493 4.638577 3.397582 3.957638 4.346958 19 C 2.809471 4.409367 2.809573 4.689079 4.689214 20 H 4.925766 3.844053 4.287169 2.164673 1.088259 21 H 4.287215 4.523239 4.925699 1.088258 2.164672 22 H 3.789198 5.452996 3.789283 5.696425 5.696567 23 H 2.340579 3.926349 2.340789 4.898194 4.898313 11 12 13 14 15 11 H 0.000000 12 H 4.886023 0.000000 13 C 2.704139 3.753660 0.000000 14 H 2.612345 4.475141 1.076964 0.000000 15 C 3.754058 2.703594 1.387747 2.215964 0.000000 16 H 4.475509 2.612001 2.215927 2.702625 1.076967 17 O 3.148693 4.597120 1.392392 2.082091 2.264175 18 O 4.597601 3.148090 2.264170 3.247037 1.392408 19 C 4.262062 4.261498 2.263934 3.209206 2.263941 20 H 2.468354 4.272218 3.477303 3.158906 3.942665 21 H 4.272218 2.468371 3.942533 4.086920 3.477014 22 H 5.165889 5.165301 3.053252 3.835897 3.053273 23 H 4.361605 4.361092 2.956870 3.948085 2.956863 16 17 18 19 20 16 H 0.000000 17 O 3.246989 0.000000 18 O 2.082076 2.297033 0.000000 19 C 3.209165 1.424546 1.424534 0.000000 20 H 4.087081 4.629836 5.210680 5.528832 0.000000 21 H 3.158689 5.210524 4.629565 5.528615 2.488534 22 H 3.835836 2.072485 2.072482 1.098559 6.472466 23 H 3.948070 2.072197 2.072183 1.097781 5.834847 21 22 23 21 H 0.000000 22 H 6.472229 0.000000 23 H 5.834661 1.801108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771006 0.778732 1.417658 2 6 0 1.183273 1.363998 0.082889 3 6 0 1.183789 -1.364003 0.082268 4 6 0 0.771173 -0.779522 1.417265 5 1 0 1.481564 1.141236 2.173420 6 1 0 -0.204429 1.181401 1.712284 7 1 0 1.481647 -1.142254 2.172997 8 1 0 -0.204230 -1.182572 1.711477 9 6 0 2.103463 0.703887 -0.716278 10 6 0 2.103696 -0.703166 -0.716617 11 1 0 1.072778 -2.443004 -0.014638 12 1 0 1.071934 2.443018 -0.013439 13 6 0 -0.747756 -0.693640 -0.983010 14 1 0 -0.493525 -1.350878 -1.797416 15 6 0 -0.747792 0.694107 -0.982629 16 1 0 -0.493758 1.351746 -1.796775 17 8 0 -1.792587 -1.148543 -0.182919 18 8 0 -1.792704 1.148490 -0.182319 19 6 0 -2.394147 -0.000204 0.407650 20 1 0 2.648392 -1.243630 -1.488311 21 1 0 2.647959 1.244903 -1.487726 22 1 0 -3.473772 -0.000210 0.204566 23 1 0 -2.212464 -0.000471 1.490292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097546 1.0248071 0.9593932 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 652.1182517912 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000135 -0.005303 0.000042 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) = -500.488546483 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469959 -0.000036939 0.000449401 2 6 -0.000991444 0.000061996 -0.000511730 3 6 -0.000987991 -0.000054990 -0.000515528 4 6 0.000470578 0.000035048 0.000446047 5 1 -0.000005324 -0.000013117 0.000041953 6 1 0.000233969 0.000225069 -0.000410390 7 1 -0.000004213 0.000012365 0.000041444 8 1 0.000232064 -0.000222117 -0.000408643 9 6 0.001325071 -0.000251376 -0.000004009 10 6 0.001318380 0.000250456 0.000001892 11 1 0.000295186 -0.000081660 0.000327929 12 1 0.000297311 0.000081973 0.000329188 13 6 0.000531601 -0.001382820 0.001107835 14 1 -0.000290561 0.000357371 -0.000551293 15 6 0.000534546 0.001376662 0.001110727 16 1 -0.000289131 -0.000356271 -0.000553023 17 8 -0.001352743 0.000042137 -0.000356046 18 8 -0.001353516 -0.000041071 -0.000357834 19 6 -0.000131907 -0.000000345 -0.000641612 20 1 0.000001386 0.000008943 -0.000053885 21 1 0.000001842 -0.000008932 -0.000053383 22 1 -0.000049600 -0.000000329 0.000215723 23 1 -0.000255464 -0.000002052 0.000345236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382820 RMS 0.000543336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015697 RMS 0.000249146 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 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D82 1 -0.55818 -0.55800 -0.17999 0.17995 0.14542 D86 R20 D75 D73 D46 1 -0.14542 0.13257 -0.11201 0.11195 -0.10536 RFO step: Lambda0=3.115521945D-06 Lambda=-2.24211610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856977 RMS(Int)= 0.00007640 Iteration 2 RMS(Cart)= 0.00006835 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R2 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R3 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R4 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R5 2.61927 0.00102 0.00000 0.00045 0.00044 2.61972 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35585 0.00064 0.00000 0.02392 0.02395 4.37980 R8 2.86222 0.00009 0.00000 0.00076 0.00072 2.86295 R9 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R10 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R11 4.35666 0.00064 0.00000 0.02292 0.02295 4.37960 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R13 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 4.42305 0.00052 0.00000 0.00025 0.00023 4.42329 R15 4.42345 0.00052 0.00000 -0.00007 -0.00009 4.42336 R16 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R17 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R20 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R21 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 R22 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R23 2.63127 0.00053 0.00000 0.00100 0.00106 2.63233 R24 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69274 R25 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A2 1.87824 -0.00003 0.00000 0.00162 0.00163 1.87987 A3 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90987 A4 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A5 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A6 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A7 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A8 2.01860 0.00000 0.00000 -0.00180 -0.00179 2.01680 A9 1.63788 -0.00025 0.00000 -0.00374 -0.00375 1.63413 A10 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08077 A11 1.72263 0.00058 0.00000 0.00429 0.00431 1.72694 A12 1.73292 0.00002 0.00000 0.00633 0.00632 1.73924 A13 2.09999 -0.00011 0.00000 -0.00066 -0.00066 2.09933 A14 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A15 1.63767 -0.00025 0.00000 -0.00350 -0.00352 1.63415 A16 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A17 1.72247 0.00058 0.00000 0.00450 0.00452 1.72699 A18 1.73309 0.00002 0.00000 0.00625 0.00625 1.73933 A19 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A20 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A21 1.94734 -0.00006 0.00000 0.00252 0.00252 1.94986 A22 1.87828 -0.00003 0.00000 0.00156 0.00157 1.87986 A23 1.91479 0.00000 0.00000 -0.00490 -0.00493 1.90986 A24 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A25 2.15642 0.00021 0.00000 -0.00160 -0.00163 2.15479 A26 2.15632 0.00021 0.00000 -0.00153 -0.00156 2.15476 A27 2.06746 -0.00011 0.00000 0.00029 0.00029 2.06775 A28 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A29 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A30 2.06750 -0.00010 0.00000 0.00024 0.00023 2.06773 A31 2.09916 0.00007 0.00000 0.00010 0.00011 2.09926 A32 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A33 1.54499 0.00016 0.00000 0.00011 0.00008 1.54506 A34 1.86572 -0.00010 0.00000 -0.00138 -0.00138 1.86434 A35 1.84230 0.00054 0.00000 0.01951 0.01955 1.86185 A36 2.22747 -0.00024 0.00000 -0.00802 -0.00802 2.21945 A37 1.99576 0.00010 0.00000 -0.00083 -0.00089 1.99486 A38 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A39 1.86579 -0.00010 0.00000 -0.00151 -0.00152 1.86427 A40 1.54517 0.00015 0.00000 -0.00019 -0.00023 1.54494 A41 1.84228 0.00054 0.00000 0.01948 0.01951 1.86179 A42 2.22739 -0.00024 0.00000 -0.00788 -0.00788 2.21952 A43 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A44 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99491 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A48 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A49 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A50 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A51 1.91639 -0.00023 0.00000 0.00259 0.00270 1.91909 A52 1.92300 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05871 -0.00018 0.00000 0.00258 0.00257 1.06128 A54 1.80843 0.00013 0.00000 0.01421 0.01417 1.82260 A55 1.80832 0.00013 0.00000 0.01432 0.01428 1.82260 D1 -0.56768 -0.00029 0.00000 0.00055 0.00055 -0.56712 D2 3.00386 0.00011 0.00000 0.00810 0.00810 3.01196 D3 1.21970 0.00022 0.00000 0.00319 0.00320 1.22290 D4 1.53629 -0.00027 0.00000 0.00199 0.00199 1.53827 D5 -1.17536 0.00012 0.00000 0.00953 0.00953 -1.16583 D6 -2.95952 0.00023 0.00000 0.00463 0.00464 -2.95489 D7 -2.74913 -0.00025 0.00000 0.00064 0.00065 -2.74848 D8 0.82241 0.00014 0.00000 0.00819 0.00819 0.83060 D9 -0.96175 0.00025 0.00000 0.00328 0.00330 -0.95845 D10 0.00017 0.00000 0.00000 -0.00020 -0.00021 -0.00004 D11 2.08756 0.00000 0.00000 0.00211 0.00212 2.08968 D12 -2.16342 0.00000 0.00000 0.00396 0.00399 -2.15943 D13 -2.08717 0.00000 0.00000 -0.00257 -0.00259 -2.08976 D14 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00005 D15 2.03243 0.00000 0.00000 0.00159 0.00160 2.03403 D16 2.16380 0.00000 0.00000 -0.00441 -0.00444 2.15935 D17 -2.03200 0.00000 0.00000 -0.00210 -0.00211 -2.03411 D18 0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00004 D19 1.77439 0.00016 0.00000 0.00508 0.00505 1.77944 D20 -0.41851 0.00011 0.00000 0.00628 0.00626 -0.41226 D21 -2.48898 0.00013 0.00000 0.00472 0.00470 -2.48429 D22 0.59931 0.00025 0.00000 -0.00057 -0.00058 0.59874 D23 -2.78457 0.00015 0.00000 -0.00192 -0.00193 -2.78650 D24 -2.98751 -0.00015 0.00000 -0.00866 -0.00866 -2.99617 D25 -0.08821 -0.00025 0.00000 -0.01001 -0.01001 -0.09822 D26 -1.14032 0.00022 0.00000 0.00135 0.00136 -1.13896 D27 1.75899 0.00012 0.00000 0.00000 0.00000 1.75899 D28 -1.13193 -0.00004 0.00000 -0.00116 -0.00115 -1.13308 D29 2.89839 0.00017 0.00000 0.00763 0.00765 2.90604 D30 0.89313 -0.00003 0.00000 0.00650 0.00650 0.89963 D31 0.98817 -0.00011 0.00000 -0.00183 -0.00183 0.98634 D32 -1.26470 0.00010 0.00000 0.00697 0.00697 -1.25773 D33 3.01323 -0.00010 0.00000 0.00583 0.00582 3.01904 D34 3.11290 0.00001 0.00000 0.00050 0.00052 3.11341 D35 0.86003 0.00022 0.00000 0.00929 0.00932 0.86935 D36 -1.14523 0.00002 0.00000 0.00816 0.00816 -1.13707 D37 0.56738 0.00029 0.00000 -0.00017 -0.00017 0.56721 D38 -1.53660 0.00027 0.00000 -0.00158 -0.00158 -1.53819 D39 2.74882 0.00026 0.00000 -0.00025 -0.00026 2.74856 D40 -3.00393 -0.00011 0.00000 -0.00811 -0.00811 -3.01205 D41 1.17527 -0.00012 0.00000 -0.00953 -0.00952 1.16574 D42 -0.82249 -0.00014 0.00000 -0.00819 -0.00820 -0.83069 D43 -1.21969 -0.00022 0.00000 -0.00319 -0.00320 -1.22289 D44 2.95951 -0.00023 0.00000 -0.00460 -0.00461 2.95490 D45 0.96175 -0.00025 0.00000 -0.00326 -0.00328 0.95847 D46 -0.59915 -0.00025 0.00000 0.00029 0.00030 -0.59885 D47 2.78465 -0.00015 0.00000 0.00178 0.00179 2.78644 D48 2.98744 0.00015 0.00000 0.00880 0.00880 2.99624 D49 0.08805 0.00025 0.00000 0.01029 0.01029 0.09834 D50 1.14015 -0.00022 0.00000 -0.00124 -0.00124 1.13890 D51 -1.75924 -0.00012 0.00000 0.00025 0.00025 -1.75899 D52 -2.89828 -0.00017 0.00000 -0.00774 -0.00776 -2.90604 D53 1.13204 0.00004 0.00000 0.00106 0.00105 1.13309 D54 -0.89303 0.00003 0.00000 -0.00660 -0.00660 -0.89963 D55 1.26482 -0.00010 0.00000 -0.00707 -0.00707 1.25775 D56 -0.98805 0.00011 0.00000 0.00174 0.00174 -0.98631 D57 -3.01311 0.00010 0.00000 -0.00593 -0.00591 -3.01902 D58 -0.85991 -0.00022 0.00000 -0.00941 -0.00943 -0.86935 D59 -3.11278 -0.00001 0.00000 -0.00061 -0.00063 -3.11341 D60 1.14534 -0.00002 0.00000 -0.00827 -0.00828 1.13706 D61 0.41810 -0.00011 0.00000 -0.00583 -0.00580 0.41230 D62 -1.77477 -0.00015 0.00000 -0.00466 -0.00462 -1.77940 D63 2.48858 -0.00013 0.00000 -0.00426 -0.00424 2.48434 D64 0.45309 -0.00014 0.00000 -0.00685 -0.00683 0.44626 D65 -1.25977 -0.00019 0.00000 -0.01629 -0.01630 -1.27607 D66 -0.45290 0.00014 0.00000 0.00664 0.00662 -0.44628 D67 1.26014 0.00019 0.00000 0.01590 0.01591 1.27605 D68 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D69 2.90052 -0.00009 0.00000 -0.00125 -0.00126 2.89926 D70 -2.90055 0.00009 0.00000 0.00136 0.00136 -2.89919 D71 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D72 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D73 1.77247 0.00001 0.00000 -0.00519 -0.00520 1.76727 D74 -1.98397 -0.00049 0.00000 -0.02148 -0.02149 -2.00546 D75 -1.77230 -0.00001 0.00000 0.00479 0.00481 -1.76749 D76 0.00022 0.00000 0.00000 -0.00042 -0.00042 -0.00021 D77 2.52696 -0.00050 0.00000 -0.01672 -0.01671 2.51024 D78 1.98388 0.00049 0.00000 0.02162 0.02163 2.00551 D79 -2.52679 0.00050 0.00000 0.01640 0.01640 -2.51038 D80 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00006 D81 1.92360 -0.00006 0.00000 -0.01616 -0.01611 1.90750 D82 -2.69206 0.00041 0.00000 -0.00690 -0.00686 -2.69893 D83 -0.07556 -0.00013 0.00000 -0.02407 -0.02408 -0.09964 D84 -1.92358 0.00006 0.00000 0.01613 0.01607 -1.90751 D85 0.07563 0.00013 0.00000 0.02390 0.02391 0.09954 D86 2.69190 -0.00041 0.00000 0.00720 0.00716 2.69906 D87 0.12095 0.00025 0.00000 0.03842 0.03845 0.15939 D88 2.20388 0.00038 0.00000 0.03706 0.03701 2.24089 D89 -1.96273 0.00043 0.00000 0.03482 0.03479 -1.92794 D90 -0.12097 -0.00025 0.00000 -0.03836 -0.03838 -0.15935 D91 -2.20390 -0.00038 0.00000 -0.03701 -0.03695 -2.24085 D92 1.96270 -0.00043 0.00000 -0.03475 -0.03471 1.92799 D93 1.57553 0.00002 0.00000 0.00403 0.00403 1.57956 D94 0.48284 0.00017 0.00000 -0.00286 -0.00299 0.47985 D95 -0.48293 -0.00017 0.00000 0.00295 0.00308 -0.47985 D96 -1.57563 -0.00002 0.00000 -0.00394 -0.00394 -1.57956 D97 -2.59530 -0.00007 0.00000 0.00350 0.00357 -2.59173 D98 2.59520 0.00007 0.00000 -0.00338 -0.00345 2.59175 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043411 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.124116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726197 0.778453 1.439656 2 6 0 1.176327 1.365121 0.117376 3 6 0 1.176952 -1.364744 0.115617 4 6 0 0.726580 -0.779972 1.438665 5 1 0 1.413034 1.140791 2.217210 6 1 0 -0.257316 1.183439 1.702016 7 1 0 1.413629 -1.142964 2.215724 8 1 0 -0.256721 -1.185771 1.700546 9 6 0 2.118858 0.704929 -0.655667 10 6 0 2.119216 -0.703123 -0.656552 11 1 0 1.075281 -2.444878 0.020492 12 1 0 1.074060 2.445313 0.023561 13 6 0 -0.739749 -0.693999 -1.001328 14 1 0 -0.460455 -1.344227 -1.813558 15 6 0 -0.740123 0.694833 -1.000484 16 1 0 -0.461028 1.346251 -1.811821 17 8 0 -1.820492 -1.148351 -0.249010 18 8 0 -1.821029 1.147737 -0.247567 19 6 0 -2.426977 -0.000821 0.339040 20 1 0 2.684888 -1.242664 -1.413741 21 1 0 2.684247 1.245707 -1.412186 22 1 0 -3.504561 -0.000935 0.127795 23 1 0 -2.256790 -0.001456 1.424504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514998 0.000000 3 C 2.559208 2.729865 0.000000 4 C 1.558425 2.559199 1.515007 0.000000 5 H 1.098919 2.125007 3.278738 2.183272 0.000000 6 H 1.095511 2.144627 3.326712 2.211874 1.748517 7 H 2.183274 3.278698 2.125006 1.098918 2.283755 8 H 2.211870 3.326725 2.144632 1.095507 2.909968 9 C 2.517000 1.386296 2.401169 2.920547 2.990248 10 C 2.920558 2.401174 1.386308 2.516997 3.486720 11 H 3.539173 3.812570 1.089072 2.214660 4.218610 12 H 2.214668 1.089071 3.812557 3.539170 2.574641 13 C 3.205544 3.027015 2.317586 2.847995 4.284846 14 H 4.061689 3.707847 2.530462 3.507762 5.092383 15 C 2.848046 2.317688 3.026997 3.205575 3.897244 16 H 3.507705 2.530432 3.707760 4.061637 4.448303 17 O 3.612449 3.928448 3.027284 3.077585 4.666701 18 O 3.077572 3.027306 3.928403 3.612444 4.066243 19 C 3.429450 3.859888 3.859858 3.429457 4.424532 20 H 4.007899 3.379440 2.151212 3.490741 4.525734 21 H 3.490743 2.151196 3.379434 4.007890 3.847012 22 H 4.497525 4.876159 4.876134 4.497536 5.463692 23 H 3.083293 3.919491 3.919480 3.083308 3.924375 6 7 8 9 10 6 H 0.000000 7 H 2.910000 0.000000 8 H 2.369210 1.748517 0.000000 9 C 3.381397 3.486681 3.843158 0.000000 10 C 3.843158 2.990198 3.381411 1.408052 0.000000 11 H 4.215213 2.574589 2.486395 3.386374 2.140537 12 H 2.486383 4.218603 4.215214 2.140536 3.386378 13 C 3.326497 3.897183 2.788418 3.201268 2.879694 14 H 4.334700 4.448350 3.523570 3.491792 2.899031 15 C 2.788430 4.284873 3.326546 2.879718 3.201311 16 H 3.523500 5.092313 4.334697 2.898930 3.491739 17 O 3.418665 4.066262 2.499510 4.372471 3.985677 18 O 2.499469 4.666704 3.418693 3.985641 4.372469 19 C 2.822695 4.424555 2.822732 4.706607 4.706624 20 H 4.924477 3.846954 4.284283 2.165221 1.088312 21 H 4.284265 4.525699 4.924478 1.088313 2.165221 22 H 3.798093 5.463723 3.798137 5.721442 5.721463 23 H 2.340702 3.924417 2.340743 4.896161 4.896179 11 12 13 14 15 11 H 0.000000 12 H 4.890192 0.000000 13 C 2.721034 3.767702 0.000000 14 H 2.633184 4.482227 1.077274 0.000000 15 C 3.767740 2.721049 1.388832 2.212933 0.000000 16 H 4.482218 2.633069 2.212963 2.690479 1.077269 17 O 3.184198 4.622461 1.392991 2.082278 2.264782 18 O 4.622483 3.184140 2.264799 3.242434 1.392969 19 C 4.282604 4.282564 2.263586 3.210238 2.263567 20 H 2.468436 4.273380 3.492743 3.172278 3.956687 21 H 4.273378 2.468426 3.956642 4.093655 3.492745 22 H 5.192237 5.192183 3.065851 3.852255 3.065815 23 H 4.363973 4.363929 2.943755 3.938896 2.943750 16 17 18 19 20 16 H 0.000000 17 O 3.242463 0.000000 18 O 2.082282 2.296089 0.000000 19 C 3.210259 1.424939 1.424945 0.000000 20 H 4.093621 4.654454 5.232328 5.544869 0.000000 21 H 3.172156 5.232320 4.654401 5.544839 2.488372 22 H 3.852287 2.072350 2.072348 1.098095 6.498269 23 H 3.938892 2.075181 2.075175 1.098725 5.832359 21 22 23 21 H 0.000000 22 H 6.498231 0.000000 23 H 5.832330 1.799551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787430 0.779228 1.416202 2 6 0 1.194058 1.364936 0.079482 3 6 0 1.194020 -1.364929 0.079481 4 6 0 0.787436 -0.779196 1.416214 5 1 0 1.499493 1.141900 2.170562 6 1 0 -0.186854 1.184622 1.710430 7 1 0 1.499534 -1.141855 2.170546 8 1 0 -0.186832 -1.184589 1.710484 9 6 0 2.110569 0.704018 -0.723644 10 6 0 2.110586 -0.704034 -0.723623 11 1 0 1.089044 -2.445100 -0.011553 12 1 0 1.089007 2.445092 -0.011631 13 6 0 -0.758151 -0.694439 -0.974404 14 1 0 -0.505804 -1.345257 -1.794938 15 6 0 -0.758190 0.694393 -0.974452 16 1 0 -0.505724 1.345222 -1.794935 17 8 0 -1.813726 -1.148044 -0.186732 18 8 0 -1.813707 1.148045 -0.186767 19 6 0 -2.400334 0.000011 0.420156 20 1 0 2.650986 -1.244200 -1.498615 21 1 0 2.650948 1.244172 -1.498660 22 1 0 -3.484269 0.000023 0.244385 23 1 0 -2.194620 0.000034 1.499450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093577 1.0139473 0.9497363 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 650.6375364371 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000141 -0.002111 0.000036 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) = -500.488665589 A.U. after 11 cycles NFock= 11 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 -0.000000675 -0.000014268 0.000016643 2 6 0.000348950 -0.000044101 -0.000027818 3 6 0.000357006 0.000047746 -0.000024313 4 6 -0.000000215 0.000013991 0.000013830 5 1 0.000023499 -0.000003068 -0.000048509 6 1 -0.000008811 -0.000089637 0.000076414 7 1 0.000023790 0.000003354 -0.000048161 8 1 -0.000010576 0.000088948 0.000077233 9 6 -0.000036110 0.000063919 0.000006694 10 6 -0.000044543 -0.000065049 0.000007192 11 1 -0.000036494 0.000006340 0.000009983 12 1 -0.000032881 -0.000005832 0.000012766 13 6 -0.000289112 0.000244370 0.000049752 14 1 0.000053176 -0.000006780 0.000047754 15 6 -0.000276248 -0.000244967 0.000056346 16 1 0.000049516 0.000006454 0.000044626 17 8 -0.000161541 0.000156789 0.000210394 18 8 -0.000164976 -0.000156986 0.000207979 19 6 -0.000090329 -0.000000273 -0.000598557 20 1 0.000015695 -0.000007510 0.000024473 21 1 0.000016047 0.000007096 0.000024867 22 1 0.000070144 -0.000000505 -0.000028796 23 1 0.000194686 -0.000000030 -0.000110791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598557 RMS 0.000132591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321926 RMS 0.000061794 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.56364 -0.56311 0.17301 -0.17295 -0.14702 D82 R20 D73 D75 D22 1 0.14695 0.13294 0.11389 -0.11384 0.10522 RFO step: Lambda0=2.382183050D-06 Lambda=-7.95251902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186317 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86293 -0.00004 0.00000 0.00029 0.00029 2.86323 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R4 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R5 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37980 0.00024 0.00000 -0.00292 -0.00292 4.37688 R8 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R9 2.61974 -0.00006 0.00000 0.00039 0.00039 2.62013 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 4.37960 0.00024 0.00000 -0.00185 -0.00185 4.37776 R12 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R13 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R14 4.42329 0.00003 0.00000 0.01174 0.01174 4.43503 R15 4.42336 0.00003 0.00000 0.01167 0.01167 4.43503 R16 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R17 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R18 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R19 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63237 -0.00001 0.00000 -0.00023 -0.00023 2.63214 R22 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R23 2.63233 -0.00001 0.00000 -0.00011 -0.00010 2.63223 R24 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A2 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87964 A3 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A4 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A5 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A6 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A7 2.09936 0.00002 0.00000 -0.00038 -0.00038 2.09897 A8 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01637 A9 1.63413 -0.00007 0.00000 0.00095 0.00095 1.63508 A10 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A11 1.72694 0.00007 0.00000 0.00057 0.00057 1.72750 A12 1.73924 -0.00002 0.00000 0.00050 0.00050 1.73974 A13 2.09933 0.00002 0.00000 -0.00027 -0.00027 2.09906 A14 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01640 A15 1.63415 -0.00006 0.00000 0.00073 0.00073 1.63489 A16 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A17 1.72699 0.00007 0.00000 0.00034 0.00034 1.72733 A18 1.73933 -0.00002 0.00000 0.00043 0.00043 1.73976 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A20 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A21 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A23 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84396 0.00003 0.00000 0.00035 0.00036 1.84431 A25 2.15479 0.00002 0.00000 0.00102 0.00102 2.15581 A26 2.15476 0.00002 0.00000 0.00110 0.00109 2.15585 A27 2.06775 -0.00002 0.00000 -0.00026 -0.00026 2.06749 A28 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A29 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A30 2.06773 -0.00002 0.00000 -0.00018 -0.00018 2.06755 A31 2.09926 0.00000 0.00000 0.00007 0.00007 2.09933 A32 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A33 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54455 A34 1.86434 -0.00002 0.00000 -0.00018 -0.00018 1.86416 A35 1.86185 0.00011 0.00000 0.00296 0.00296 1.86480 A36 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A37 1.99486 -0.00001 0.00000 -0.00009 -0.00009 1.99477 A38 1.90248 -0.00002 0.00000 -0.00019 -0.00020 1.90228 A39 1.86427 -0.00001 0.00000 0.00008 0.00008 1.86435 A40 1.54494 -0.00007 0.00000 -0.00013 -0.00013 1.54481 A41 1.86179 0.00011 0.00000 0.00305 0.00305 1.86484 A42 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21840 A43 1.90252 -0.00002 0.00000 -0.00032 -0.00033 1.90219 A44 1.99491 -0.00001 0.00000 -0.00022 -0.00022 1.99469 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A48 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A49 1.91911 -0.00013 0.00000 -0.00113 -0.00113 1.91798 A50 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A51 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A52 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A53 1.06128 -0.00005 0.00000 -0.00404 -0.00403 1.05725 A54 1.82260 0.00011 0.00000 0.00109 0.00109 1.82369 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82365 D1 -0.56712 0.00000 0.00000 -0.00152 -0.00152 -0.56864 D2 3.01196 -0.00001 0.00000 0.00062 0.00062 3.01258 D3 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22256 D4 1.53827 -0.00002 0.00000 -0.00143 -0.00143 1.53684 D5 -1.16583 -0.00002 0.00000 0.00071 0.00071 -1.16512 D6 -2.95489 0.00003 0.00000 -0.00026 -0.00026 -2.95514 D7 -2.74848 0.00001 0.00000 -0.00079 -0.00079 -2.74927 D8 0.83060 0.00001 0.00000 0.00135 0.00135 0.83195 D9 -0.95845 0.00006 0.00000 0.00038 0.00039 -0.95807 D10 -0.00004 0.00000 0.00000 0.00023 0.00023 0.00019 D11 2.08968 -0.00001 0.00000 0.00006 0.00006 2.08974 D12 -2.15943 0.00001 0.00000 0.00018 0.00018 -2.15925 D13 -2.08976 0.00001 0.00000 0.00043 0.00043 -2.08933 D14 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D15 2.03403 0.00002 0.00000 0.00038 0.00038 2.03441 D16 2.15935 -0.00001 0.00000 0.00028 0.00028 2.15964 D17 -2.03411 -0.00002 0.00000 0.00012 0.00012 -2.03400 D18 -0.00004 0.00000 0.00000 0.00023 0.00023 0.00019 D19 1.77944 -0.00005 0.00000 -0.00556 -0.00556 1.77388 D20 -0.41226 -0.00004 0.00000 -0.00521 -0.00521 -0.41747 D21 -2.48429 -0.00004 0.00000 -0.00533 -0.00533 -2.48961 D22 0.59874 -0.00001 0.00000 0.00153 0.00153 0.60027 D23 -2.78650 0.00000 0.00000 0.00223 0.00223 -2.78427 D24 -2.99617 0.00000 0.00000 -0.00078 -0.00078 -2.99695 D25 -0.09822 0.00001 0.00000 -0.00008 -0.00008 -0.09829 D26 -1.13896 0.00002 0.00000 0.00015 0.00015 -1.13881 D27 1.75899 0.00003 0.00000 0.00085 0.00085 1.75984 D28 -1.13308 -0.00002 0.00000 0.00014 0.00014 -1.13294 D29 2.90604 -0.00002 0.00000 0.00136 0.00136 2.90740 D30 0.89963 0.00000 0.00000 0.00129 0.00129 0.90092 D31 0.98634 0.00000 0.00000 0.00006 0.00006 0.98640 D32 -1.25773 0.00000 0.00000 0.00128 0.00128 -1.25645 D33 3.01904 0.00002 0.00000 0.00121 0.00121 3.02025 D34 3.11341 0.00001 0.00000 0.00030 0.00030 3.11371 D35 0.86935 0.00001 0.00000 0.00152 0.00152 0.87086 D36 -1.13707 0.00003 0.00000 0.00145 0.00145 -1.13562 D37 0.56721 0.00000 0.00000 0.00107 0.00107 0.56828 D38 -1.53819 0.00002 0.00000 0.00098 0.00098 -1.53721 D39 2.74856 -0.00001 0.00000 0.00035 0.00035 2.74891 D40 -3.01205 0.00001 0.00000 -0.00052 -0.00052 -3.01256 D41 1.16574 0.00003 0.00000 -0.00061 -0.00061 1.16513 D42 -0.83069 -0.00001 0.00000 -0.00124 -0.00124 -0.83194 D43 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22262 D44 2.95490 -0.00003 0.00000 0.00018 0.00018 2.95508 D45 0.95847 -0.00006 0.00000 -0.00045 -0.00046 0.95801 D46 -0.59885 0.00001 0.00000 -0.00117 -0.00117 -0.60002 D47 2.78644 0.00000 0.00000 -0.00204 -0.00204 2.78440 D48 2.99624 0.00000 0.00000 0.00057 0.00057 2.99681 D49 0.09834 -0.00001 0.00000 -0.00030 -0.00030 0.09804 D50 1.13890 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D51 -1.75899 -0.00003 0.00000 -0.00102 -0.00102 -1.76002 D52 -2.90604 0.00002 0.00000 -0.00130 -0.00130 -2.90733 D53 1.13309 0.00002 0.00000 -0.00010 -0.00010 1.13299 D54 -0.89963 0.00000 0.00000 -0.00122 -0.00123 -0.90085 D55 1.25775 0.00000 0.00000 -0.00124 -0.00124 1.25651 D56 -0.98631 0.00000 0.00000 -0.00005 -0.00004 -0.98635 D57 -3.01902 -0.00002 0.00000 -0.00117 -0.00117 -3.02020 D58 -0.86935 -0.00001 0.00000 -0.00145 -0.00145 -0.87080 D59 -3.11341 -0.00001 0.00000 -0.00025 -0.00025 -3.11366 D60 1.13706 -0.00003 0.00000 -0.00138 -0.00138 1.13568 D61 0.41230 0.00004 0.00000 0.00487 0.00487 0.41717 D62 -1.77940 0.00005 0.00000 0.00522 0.00522 -1.77417 D63 2.48434 0.00004 0.00000 0.00496 0.00496 2.48929 D64 0.44626 0.00004 0.00000 0.00518 0.00518 0.45144 D65 -1.27607 -0.00002 0.00000 0.00523 0.00523 -1.27083 D66 -0.44628 -0.00004 0.00000 -0.00503 -0.00503 -0.45131 D67 1.27605 0.00002 0.00000 -0.00503 -0.00503 1.27102 D68 0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00011 D69 2.89926 0.00001 0.00000 0.00066 0.00066 2.89993 D70 -2.89919 -0.00001 0.00000 -0.00084 -0.00084 -2.90003 D71 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 1.76727 -0.00010 0.00000 -0.00061 -0.00061 1.76666 D74 -2.00546 -0.00011 0.00000 -0.00344 -0.00344 -2.00890 D75 -1.76749 0.00010 0.00000 0.00126 0.00126 -1.76623 D76 -0.00021 0.00000 0.00000 0.00065 0.00065 0.00044 D77 2.51024 -0.00001 0.00000 -0.00218 -0.00218 2.50807 D78 2.00551 0.00011 0.00000 0.00327 0.00327 2.00878 D79 -2.51038 0.00001 0.00000 0.00265 0.00265 -2.50773 D80 0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00011 D81 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D82 -2.69893 0.00004 0.00000 0.00265 0.00266 -2.69627 D83 -0.09964 0.00005 0.00000 0.00061 0.00061 -0.09903 D84 -1.90751 -0.00008 0.00000 -0.00186 -0.00186 -1.90937 D85 0.09954 -0.00005 0.00000 -0.00033 -0.00033 0.09920 D86 2.69906 -0.00005 0.00000 -0.00311 -0.00311 2.69595 D87 0.15939 -0.00006 0.00000 -0.00072 -0.00072 0.15867 D88 2.24089 0.00002 0.00000 0.00034 0.00034 2.24123 D89 -1.92794 0.00007 0.00000 0.00083 0.00083 -1.92712 D90 -0.15935 0.00006 0.00000 0.00062 0.00062 -0.15873 D91 -2.24085 -0.00002 0.00000 -0.00043 -0.00043 -2.24128 D92 1.92799 -0.00007 0.00000 -0.00096 -0.00096 1.92703 D93 1.57956 0.00001 0.00000 -0.00218 -0.00218 1.57738 D94 0.47985 0.00003 0.00000 0.00169 0.00169 0.48154 D95 -0.47985 -0.00003 0.00000 -0.00167 -0.00167 -0.48152 D96 -1.57956 -0.00002 0.00000 0.00221 0.00221 -1.57736 D97 -2.59173 -0.00001 0.00000 -0.00196 -0.00196 -2.59368 D98 2.59175 0.00001 0.00000 0.00192 0.00192 2.59366 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009832 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.785087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728299 0.778297 1.440533 2 6 0 1.176025 1.364780 0.117178 3 6 0 1.176943 -1.364499 0.115582 4 6 0 0.728678 -0.779897 1.439566 5 1 0 1.416658 1.140912 2.216550 6 1 0 -0.255038 1.182452 1.704872 7 1 0 1.417048 -1.143135 2.215287 8 1 0 -0.254515 -1.184865 1.703212 9 6 0 2.118594 0.704806 -0.656446 10 6 0 2.119000 -0.702983 -0.657299 11 1 0 1.075492 -2.444709 0.021030 12 1 0 1.074025 2.445062 0.024037 13 6 0 -0.739951 -0.694126 -0.999225 14 1 0 -0.460230 -1.343544 -1.811962 15 6 0 -0.740159 0.695064 -0.998276 16 1 0 -0.460961 1.345563 -1.810342 17 8 0 -1.822520 -1.148107 -0.249539 18 8 0 -1.823012 1.147595 -0.248040 19 6 0 -2.430308 -0.000760 0.336104 20 1 0 2.684812 -1.242790 -1.414180 21 1 0 2.684088 1.245864 -1.412667 22 1 0 -3.507355 -0.000863 0.122592 23 1 0 -2.261581 -0.001449 1.421721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515154 0.000000 3 C 2.558975 2.729279 0.000000 4 C 1.558194 2.558997 1.515135 0.000000 5 H 1.098877 2.124944 3.278508 2.183238 0.000000 6 H 1.095521 2.145217 3.326164 2.211085 1.748744 7 H 2.183236 3.278688 2.124951 1.098881 2.284048 8 H 2.211092 3.326054 2.145206 1.095526 2.909566 9 C 2.517070 1.386541 2.400991 2.920526 2.989483 10 C 2.920469 2.400970 1.386514 2.517092 3.486007 11 H 3.538828 3.812028 1.089076 2.214526 4.218221 12 H 2.214519 1.089078 3.812051 3.538834 2.573970 13 C 3.205652 3.025957 2.316609 2.848144 4.284803 14 H 4.061223 3.705931 2.529071 3.507653 5.091576 15 C 2.847997 2.316143 3.026179 3.205630 3.896889 16 H 3.507751 2.528918 3.706258 4.061369 4.447830 17 O 3.615806 3.929421 3.029342 3.081763 4.670490 18 O 3.081695 3.028989 3.929703 3.615848 4.070591 19 C 3.435621 3.862417 3.862729 3.435677 4.431551 20 H 4.007758 3.379484 2.151431 3.490644 4.524649 21 H 3.490628 2.151469 3.379501 4.007813 3.845596 22 H 4.503867 4.878428 4.878750 4.503919 5.471217 23 H 3.089942 3.922442 3.922671 3.089976 3.932708 6 7 8 9 10 6 H 0.000000 7 H 2.909424 0.000000 8 H 2.367317 1.748738 0.000000 9 C 3.382025 3.486245 3.843240 0.000000 10 C 3.843276 2.989686 3.381981 1.407790 0.000000 11 H 4.214491 2.574009 2.487140 3.386219 2.140712 12 H 2.487127 4.218341 4.214383 2.140718 3.386205 13 C 3.326985 3.897094 2.789200 3.200905 2.879339 14 H 4.334845 4.447817 3.524762 3.490170 2.897583 15 C 2.789247 4.284799 3.326863 2.879134 3.200873 16 H 3.525016 5.091780 4.334830 2.897611 3.490307 17 O 3.421729 4.070650 2.504641 4.373927 3.987478 18 O 2.504720 4.670483 3.421686 3.987370 4.373967 19 C 2.829367 4.431534 2.829340 4.709086 4.709158 20 H 4.924733 3.845802 4.284989 2.165155 1.088303 21 H 4.285035 4.524905 4.924686 1.088300 2.165159 22 H 3.805445 5.471188 3.805416 5.723301 5.723380 23 H 2.346916 3.932621 2.346918 4.899338 4.899384 11 12 13 14 15 11 H 0.000000 12 H 4.889773 0.000000 13 C 2.720532 3.767238 0.000000 14 H 2.632654 4.480889 1.077279 0.000000 15 C 3.767459 2.720089 1.389190 2.212774 0.000000 16 H 4.481158 2.632494 2.212709 2.689108 1.077289 17 O 3.186355 4.623384 1.392868 2.082113 2.264816 18 O 4.623675 3.185949 2.264782 3.241728 1.392914 19 C 4.285183 4.284832 2.263000 3.209122 2.263039 20 H 2.468673 4.273565 3.493168 3.171698 3.957105 21 H 4.273570 2.468703 3.957088 4.092824 3.492931 22 H 5.194727 5.194353 3.065553 3.851009 3.065621 23 H 4.366637 4.366373 2.942132 3.937358 2.942149 16 17 18 19 20 16 H 0.000000 17 O 3.241657 0.000000 18 O 2.082105 2.295702 0.000000 19 C 3.209072 1.424356 1.424342 0.000000 20 H 4.092970 4.656328 5.233956 5.547124 0.000000 21 H 3.171658 5.233878 4.656175 5.547010 2.488655 22 H 3.850924 2.072033 2.072036 1.098006 6.499768 23 H 3.937373 2.073815 2.073824 1.098650 5.835244 21 22 23 21 H 0.000000 22 H 6.499640 0.000000 23 H 5.835168 1.799913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790787 0.778847 1.416629 2 6 0 1.194085 1.364631 0.078758 3 6 0 1.194481 -1.364649 0.078419 4 6 0 0.790867 -0.779347 1.416384 5 1 0 1.504789 1.141695 2.169009 6 1 0 -0.183084 1.183309 1.713531 7 1 0 1.504744 -1.142353 2.168810 8 1 0 -0.183024 -1.184008 1.712970 9 6 0 2.110129 0.704121 -0.725659 10 6 0 2.110264 -0.703669 -0.725862 11 1 0 1.089739 -2.444884 -0.012177 12 1 0 1.089211 2.444889 -0.011427 13 6 0 -0.758525 -0.694436 -0.971942 14 1 0 -0.506265 -1.344284 -1.793277 15 6 0 -0.758463 0.694754 -0.971642 16 1 0 -0.506481 1.344824 -1.792901 17 8 0 -1.815481 -1.147865 -0.186241 18 8 0 -1.815530 1.147837 -0.185808 19 6 0 -2.403138 -0.000132 0.418870 20 1 0 2.650342 -1.243934 -1.500996 21 1 0 2.650096 1.244721 -1.500633 22 1 0 -3.486725 -0.000132 0.241515 23 1 0 -2.198182 -0.000348 1.498234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100659 1.0129561 0.9488524 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 650.5601553427 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000345 -0.000022 Ang= -0.04 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000006486 0.000002712 -0.000038058 2 6 0.000110756 -0.000011600 0.000024578 3 6 0.000097358 0.000008864 0.000021824 4 6 -0.000006146 -0.000001909 -0.000033511 5 1 0.000012302 0.000000515 -0.000006256 6 1 0.000002289 -0.000010149 0.000047557 7 1 0.000011791 -0.000000167 -0.000006466 8 1 0.000004255 0.000010288 0.000046028 9 6 -0.000038244 0.000053552 0.000006646 10 6 -0.000028179 -0.000052153 0.000003101 11 1 -0.000026630 0.000005547 -0.000013293 12 1 -0.000029941 -0.000006098 -0.000014957 13 6 -0.000044667 0.000130157 -0.000031289 14 1 0.000021139 -0.000017922 0.000029877 15 6 -0.000063535 -0.000132134 -0.000037740 16 1 0.000025358 0.000017763 0.000033740 17 8 0.000010950 -0.000069802 -0.000021348 18 8 0.000013642 0.000070372 -0.000019506 19 6 -0.000095565 0.000000825 -0.000002978 20 1 0.000005017 -0.000004229 0.000008293 21 1 0.000004698 0.000004617 0.000007858 22 1 0.000003103 0.000000719 -0.000014812 23 1 0.000016736 0.000000233 0.000010714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132134 RMS 0.000039600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049975 RMS 0.000012931 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 --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18891 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56826 -0.56511 -0.17000 0.16844 0.14667 D86 R20 D75 D73 D46 1 -0.14521 0.13204 -0.11890 0.11675 -0.10519 RFO step: Lambda0=2.269015494D-07 Lambda=-1.01808029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122562 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86323 -0.00001 0.00000 -0.00016 -0.00016 2.86306 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R4 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R5 2.62018 -0.00004 0.00000 0.00003 0.00003 2.62021 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 4.37688 0.00004 0.00000 0.00070 0.00070 4.37758 R8 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R9 2.62013 -0.00004 0.00000 0.00032 0.00032 2.62045 R10 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 4.37776 0.00004 0.00000 -0.00401 -0.00401 4.37374 R12 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R13 2.07024 0.00002 0.00000 0.00000 0.00000 2.07025 R14 4.43503 0.00001 0.00000 0.00870 0.00870 4.44373 R15 4.43503 0.00002 0.00000 0.00887 0.00887 4.44390 R16 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R17 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R18 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R19 2.03576 -0.00001 0.00000 0.00003 0.00003 2.03579 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63214 0.00002 0.00000 0.00030 0.00030 2.63244 R22 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R23 2.63223 0.00002 0.00000 -0.00020 -0.00020 2.63203 R24 2.69164 0.00004 0.00000 0.00026 0.00025 2.69190 R25 2.69162 0.00003 0.00000 0.00041 0.00041 2.69203 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A2 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A3 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A4 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A5 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A6 1.84433 0.00000 0.00000 -0.00013 -0.00013 1.84420 A7 2.09897 0.00000 0.00000 -0.00009 -0.00009 2.09888 A8 2.01637 0.00000 0.00000 0.00014 0.00014 2.01651 A9 1.63508 0.00000 0.00000 0.00039 0.00039 1.63547 A10 2.08070 0.00000 0.00000 0.00023 0.00023 2.08093 A11 1.72750 0.00000 0.00000 -0.00052 -0.00052 1.72698 A12 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A13 2.09906 0.00000 0.00000 -0.00058 -0.00058 2.09847 A14 2.01640 0.00000 0.00000 -0.00008 -0.00008 2.01632 A15 1.63489 0.00000 0.00000 0.00143 0.00143 1.63632 A16 2.08073 0.00000 0.00000 0.00006 0.00006 2.08079 A17 1.72733 0.00000 0.00000 0.00042 0.00042 1.72775 A18 1.73976 -0.00001 0.00000 -0.00048 -0.00048 1.73928 A19 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96755 A20 1.90738 0.00000 0.00000 -0.00010 -0.00009 1.90729 A21 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94888 A22 1.87967 -0.00001 0.00000 -0.00034 -0.00034 1.87933 A23 1.91048 0.00001 0.00000 0.00063 0.00064 1.91112 A24 1.84431 0.00000 0.00000 -0.00002 -0.00002 1.84430 A25 2.15581 0.00001 0.00000 0.00020 0.00020 2.15601 A26 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15575 A27 2.06749 0.00000 0.00000 0.00006 0.00006 2.06755 A28 2.09936 0.00000 0.00000 -0.00003 -0.00003 2.09932 A29 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A30 2.06755 0.00000 0.00000 -0.00029 -0.00029 2.06726 A31 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A32 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A33 1.54455 -0.00002 0.00000 0.00026 0.00026 1.54481 A34 1.86416 0.00000 0.00000 0.00058 0.00058 1.86474 A35 1.86480 0.00000 0.00000 0.00085 0.00085 1.86566 A36 2.21854 0.00001 0.00000 -0.00042 -0.00042 2.21812 A37 1.99477 -0.00002 0.00000 -0.00045 -0.00045 1.99432 A38 1.90228 0.00002 0.00000 -0.00016 -0.00016 1.90212 A39 1.86435 0.00000 0.00000 -0.00047 -0.00047 1.86388 A40 1.54481 -0.00002 0.00000 -0.00128 -0.00128 1.54353 A41 1.86484 0.00000 0.00000 0.00060 0.00060 1.86544 A42 2.21840 0.00001 0.00000 0.00037 0.00037 2.21877 A43 1.90219 0.00002 0.00000 0.00034 0.00034 1.90254 A44 1.99469 -0.00002 0.00000 0.00005 0.00005 1.99474 A45 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86550 A46 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86543 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91616 0.00000 0.00000 0.00004 0.00004 1.91620 A49 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91796 A50 1.91618 0.00000 0.00000 -0.00008 -0.00008 1.91610 A51 1.91801 -0.00001 0.00000 -0.00017 -0.00017 1.91783 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05725 -0.00001 0.00000 -0.00247 -0.00247 1.05478 A54 1.82369 0.00001 0.00000 -0.00032 -0.00032 1.82337 A55 1.82365 0.00001 0.00000 -0.00008 -0.00008 1.82358 D1 -0.56864 0.00000 0.00000 0.00011 0.00011 -0.56853 D2 3.01258 -0.00001 0.00000 -0.00062 -0.00062 3.01196 D3 1.22256 0.00000 0.00000 -0.00028 -0.00029 1.22228 D4 1.53684 0.00000 0.00000 -0.00021 -0.00021 1.53663 D5 -1.16512 -0.00001 0.00000 -0.00094 -0.00094 -1.16607 D6 -2.95514 0.00000 0.00000 -0.00061 -0.00061 -2.95575 D7 -2.74927 0.00000 0.00000 -0.00013 -0.00013 -2.74940 D8 0.83195 -0.00001 0.00000 -0.00087 -0.00086 0.83109 D9 -0.95807 0.00000 0.00000 -0.00053 -0.00053 -0.95859 D10 0.00019 0.00000 0.00000 -0.00110 -0.00110 -0.00090 D11 2.08974 -0.00001 0.00000 -0.00161 -0.00161 2.08813 D12 -2.15925 -0.00001 0.00000 -0.00179 -0.00179 -2.16104 D13 -2.08933 0.00001 0.00000 -0.00075 -0.00075 -2.09008 D14 0.00022 0.00000 0.00000 -0.00127 -0.00127 -0.00105 D15 2.03441 0.00000 0.00000 -0.00144 -0.00144 2.03297 D16 2.15964 0.00001 0.00000 -0.00043 -0.00043 2.15921 D17 -2.03400 0.00000 0.00000 -0.00095 -0.00095 -2.03495 D18 0.00019 0.00000 0.00000 -0.00113 -0.00113 -0.00093 D19 1.77388 -0.00001 0.00000 -0.00252 -0.00252 1.77136 D20 -0.41747 -0.00001 0.00000 -0.00278 -0.00278 -0.42025 D21 -2.48961 -0.00001 0.00000 -0.00248 -0.00248 -2.49209 D22 0.60027 0.00000 0.00000 0.00022 0.00022 0.60049 D23 -2.78427 0.00000 0.00000 0.00061 0.00061 -2.78365 D24 -2.99695 0.00001 0.00000 0.00096 0.00096 -2.99599 D25 -0.09829 0.00001 0.00000 0.00135 0.00135 -0.09695 D26 -1.13881 0.00000 0.00000 0.00011 0.00011 -1.13870 D27 1.75984 0.00000 0.00000 0.00050 0.00050 1.76034 D28 -1.13294 0.00000 0.00000 0.00012 0.00012 -1.13282 D29 2.90740 -0.00001 0.00000 0.00029 0.00029 2.90769 D30 0.90092 0.00002 0.00000 0.00058 0.00058 0.90150 D31 0.98640 0.00000 0.00000 0.00002 0.00002 0.98642 D32 -1.25645 0.00000 0.00000 0.00019 0.00019 -1.25626 D33 3.02025 0.00002 0.00000 0.00049 0.00049 3.02074 D34 3.11371 0.00000 0.00000 -0.00004 -0.00004 3.11368 D35 0.87086 -0.00001 0.00000 0.00013 0.00013 0.87100 D36 -1.13562 0.00002 0.00000 0.00043 0.00043 -1.13519 D37 0.56828 0.00000 0.00000 0.00192 0.00192 0.57020 D38 -1.53721 0.00000 0.00000 0.00229 0.00229 -1.53492 D39 2.74891 0.00000 0.00000 0.00217 0.00217 2.75108 D40 -3.01256 0.00001 0.00000 0.00050 0.00050 -3.01206 D41 1.16513 0.00001 0.00000 0.00087 0.00087 1.16600 D42 -0.83194 0.00001 0.00000 0.00075 0.00075 -0.83119 D43 -1.22262 0.00000 0.00000 0.00067 0.00067 -1.22195 D44 2.95508 0.00000 0.00000 0.00104 0.00104 2.95612 D45 0.95801 0.00000 0.00000 0.00092 0.00092 0.95893 D46 -0.60002 0.00000 0.00000 -0.00167 -0.00167 -0.60169 D47 2.78440 0.00000 0.00000 -0.00142 -0.00142 2.78299 D48 2.99681 -0.00001 0.00000 -0.00015 -0.00015 2.99665 D49 0.09804 -0.00001 0.00000 0.00010 0.00010 0.09814 D50 1.13875 0.00000 0.00000 0.00014 0.00014 1.13889 D51 -1.76002 0.00000 0.00000 0.00039 0.00039 -1.75963 D52 -2.90733 0.00001 0.00000 -0.00067 -0.00067 -2.90801 D53 1.13299 0.00000 0.00000 -0.00045 -0.00045 1.13255 D54 -0.90085 -0.00002 0.00000 -0.00096 -0.00097 -0.90182 D55 1.25651 0.00000 0.00000 -0.00047 -0.00047 1.25604 D56 -0.98635 0.00000 0.00000 -0.00024 -0.00024 -0.98659 D57 -3.02020 -0.00002 0.00000 -0.00076 -0.00076 -3.02096 D58 -0.87080 0.00001 0.00000 -0.00051 -0.00051 -0.87131 D59 -3.11366 0.00000 0.00000 -0.00028 -0.00028 -3.11394 D60 1.13568 -0.00002 0.00000 -0.00080 -0.00080 1.13488 D61 0.41717 0.00001 0.00000 0.00449 0.00449 0.42166 D62 -1.77417 0.00001 0.00000 0.00417 0.00417 -1.77000 D63 2.48929 0.00001 0.00000 0.00428 0.00428 2.49357 D64 0.45144 0.00001 0.00000 0.00327 0.00327 0.45471 D65 -1.27083 0.00001 0.00000 0.00362 0.00362 -1.26721 D66 -0.45131 -0.00001 0.00000 -0.00403 -0.00403 -0.45533 D67 1.27102 -0.00001 0.00000 -0.00479 -0.00479 1.26623 D68 -0.00011 0.00000 0.00000 0.00062 0.00062 0.00052 D69 2.89993 0.00000 0.00000 0.00038 0.00038 2.90030 D70 -2.90003 0.00000 0.00000 0.00025 0.00025 -2.89978 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D73 1.76666 -0.00002 0.00000 -0.00188 -0.00188 1.76479 D74 -2.00890 -0.00001 0.00000 -0.00058 -0.00058 -2.00948 D75 -1.76623 0.00002 0.00000 -0.00059 -0.00059 -1.76682 D76 0.00044 0.00000 0.00000 -0.00252 -0.00252 -0.00207 D77 2.50807 0.00001 0.00000 -0.00122 -0.00122 2.50685 D78 2.00878 0.00001 0.00000 0.00127 0.00127 2.01005 D79 -2.50773 -0.00002 0.00000 -0.00066 -0.00066 -2.50839 D80 -0.00011 0.00000 0.00000 0.00064 0.00064 0.00053 D81 1.90934 0.00001 0.00000 0.00123 0.00123 1.91057 D82 -2.69627 -0.00002 0.00000 0.00178 0.00178 -2.69449 D83 -0.09903 0.00000 0.00000 0.00018 0.00018 -0.09885 D84 -1.90937 -0.00001 0.00000 -0.00115 -0.00115 -1.91052 D85 0.09920 0.00000 0.00000 -0.00120 -0.00120 0.09800 D86 2.69595 0.00002 0.00000 0.00002 0.00002 2.69597 D87 0.15867 0.00000 0.00000 -0.00092 -0.00092 0.15774 D88 2.24123 0.00000 0.00000 -0.00100 -0.00100 2.24023 D89 -1.92712 0.00002 0.00000 -0.00071 -0.00071 -1.92783 D90 -0.15873 0.00000 0.00000 0.00132 0.00132 -0.15742 D91 -2.24128 0.00000 0.00000 0.00131 0.00131 -2.23997 D92 1.92703 -0.00002 0.00000 0.00121 0.00121 1.92824 D93 1.57738 -0.00001 0.00000 -0.00140 -0.00140 1.57598 D94 0.48154 -0.00001 0.00000 0.00124 0.00124 0.48278 D95 -0.48152 0.00001 0.00000 -0.00130 -0.00130 -0.48281 D96 -1.57736 0.00001 0.00000 0.00135 0.00135 -1.57601 D97 -2.59368 0.00000 0.00000 -0.00122 -0.00122 -2.59491 D98 2.59366 0.00000 0.00000 0.00142 0.00142 2.59508 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006652 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-3.955863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729396 0.778494 1.441125 2 6 0 1.176299 1.364903 0.117557 3 6 0 1.175837 -1.364151 0.115254 4 6 0 0.729805 -0.779663 1.440070 5 1 0 1.418533 1.140959 2.216555 6 1 0 -0.253690 1.182492 1.706758 7 1 0 1.419928 -1.142834 2.214268 8 1 0 -0.252811 -1.184499 1.706069 9 6 0 2.118315 0.704736 -0.656607 10 6 0 2.118402 -0.703020 -0.657640 11 1 0 1.073768 -2.444298 0.020687 12 1 0 1.073746 2.445092 0.024082 13 6 0 -0.739376 -0.694355 -0.998379 14 1 0 -0.459819 -1.343509 -1.811406 15 6 0 -0.740271 0.694860 -0.997808 16 1 0 -0.460020 1.345569 -1.809286 17 8 0 -1.822761 -1.148512 -0.249686 18 8 0 -1.823518 1.147479 -0.248390 19 6 0 -2.431898 -0.001090 0.334737 20 1 0 2.683957 -1.242959 -1.414604 21 1 0 2.683821 1.245821 -1.412806 22 1 0 -3.508513 -0.001270 0.119079 23 1 0 -2.265101 -0.001577 1.420659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515068 0.000000 3 C 2.558940 2.729054 0.000000 4 C 1.558158 2.558820 1.515159 0.000000 5 H 1.098900 2.124764 3.278710 2.183132 0.000000 6 H 1.095551 2.145624 3.325931 2.210981 1.748699 7 H 2.183136 3.277849 2.124716 1.098884 2.283794 8 H 2.210943 3.326436 2.145693 1.095527 2.908907 9 C 2.516946 1.386558 2.400902 2.920181 2.989155 10 C 2.920452 2.400998 1.386683 2.516836 3.485839 11 H 3.538733 3.811811 1.089073 2.214491 4.218384 12 H 2.214528 1.089065 3.811701 3.538695 2.574215 13 C 3.205894 3.025833 2.314486 2.848122 4.284944 14 H 4.061538 3.705843 2.527413 3.507880 5.091685 15 C 2.848738 2.316514 3.024881 3.206024 3.897636 16 H 3.507343 2.527971 3.704384 4.060863 4.447272 17 O 3.617416 3.930201 3.028410 3.083328 4.672259 18 O 3.083501 3.029867 3.928950 3.617213 4.072701 19 C 3.438841 3.864219 3.862882 3.438648 4.435238 20 H 4.007715 3.379570 2.151647 3.490347 4.524343 21 H 3.490430 2.151468 3.379488 4.007452 3.845025 22 H 4.507296 4.879949 4.878585 4.507134 5.475389 23 H 3.094502 3.925376 3.924378 3.094391 3.938020 6 7 8 9 10 6 H 0.000000 7 H 2.909588 0.000000 8 H 2.366991 1.748730 0.000000 9 C 3.382329 3.484707 3.843655 0.000000 10 C 3.843482 2.988170 3.382542 1.407757 0.000000 11 H 4.214094 2.573992 2.487452 3.386181 2.140896 12 H 2.487497 4.217815 4.214589 2.140864 3.386246 13 C 3.328093 3.896771 2.791240 3.200103 2.878033 14 H 4.335971 4.447445 3.527147 3.489362 2.896312 15 C 2.790917 4.284975 3.328747 2.878894 3.200281 16 H 3.525866 5.090711 4.336116 2.896057 3.488734 17 O 3.423920 4.072607 2.508189 4.374036 3.987186 18 O 2.507626 4.672275 3.424201 3.987569 4.373850 19 C 2.833354 4.435400 2.833624 4.710137 4.709856 20 H 4.924986 3.844023 4.285630 2.165186 1.088293 21 H 4.285401 4.523137 4.925205 1.088305 2.165169 22 H 3.809973 5.475629 3.810271 5.723752 5.723454 23 H 2.351520 3.938492 2.351612 4.901862 4.901678 11 12 13 14 15 11 H 0.000000 12 H 4.889391 0.000000 13 C 2.718141 3.766823 0.000000 14 H 2.630626 4.480439 1.077296 0.000000 15 C 3.765951 2.719968 1.389215 2.212588 0.000000 16 H 4.479330 2.631088 2.212894 2.689079 1.077246 17 O 3.184658 4.623709 1.393026 2.081971 2.264838 18 O 4.622503 3.186248 2.264994 3.241561 1.392808 19 C 4.284575 4.286006 2.263281 3.208911 2.263100 20 H 2.469005 4.273678 3.491908 3.170314 3.956540 21 H 4.273658 2.468854 3.956553 4.092186 3.492877 22 H 5.193782 5.195268 3.065485 3.850054 3.065159 23 H 4.367477 4.368582 2.942706 3.937775 2.942637 16 17 18 19 20 16 H 0.000000 17 O 3.241891 0.000000 18 O 2.082010 2.295991 0.000000 19 C 3.209148 1.424490 1.424561 0.000000 20 H 4.091558 4.655799 5.233697 5.547469 0.000000 21 H 3.170312 5.234019 4.656355 5.547907 2.488781 22 H 3.850439 2.072176 2.072165 1.098003 6.499282 23 H 3.937723 2.073927 2.073897 1.098657 5.837202 21 22 23 21 H 0.000000 22 H 6.499762 0.000000 23 H 5.837496 1.800051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792757 0.780185 1.416162 2 6 0 1.194847 1.364568 0.077412 3 6 0 1.193154 -1.364486 0.078912 4 6 0 0.792472 -0.777972 1.417255 5 1 0 1.507902 1.143390 2.167317 6 1 0 -0.180603 1.185008 1.714360 7 1 0 1.508254 -1.140404 2.168150 8 1 0 -0.180747 -1.181982 1.716924 9 6 0 2.109837 0.702899 -0.727280 10 6 0 2.109295 -0.704858 -0.726363 11 1 0 1.087487 -2.444714 -0.010649 12 1 0 1.089644 2.444676 -0.014035 13 6 0 -0.758376 -0.695320 -0.970179 14 1 0 -0.506776 -1.345720 -1.791303 15 6 0 -0.758665 0.693895 -0.971505 16 1 0 -0.505769 1.343358 -1.792907 17 8 0 -1.815987 -1.147941 -0.184612 18 8 0 -1.815731 1.148049 -0.186476 19 6 0 -2.404507 0.000566 0.418503 20 1 0 2.648674 -1.246100 -1.501288 21 1 0 2.649648 1.242681 -1.502938 22 1 0 -3.487806 0.000595 0.239414 23 1 0 -2.201046 0.001491 1.498156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100566 1.0126856 0.9486194 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 650.5215577474 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 -0.000192 0.000109 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) = -500.488668914 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007414 0.000003520 0.000022064 2 6 -0.000043234 -0.000000669 -0.000009731 3 6 0.000020269 0.000017150 0.000007189 4 6 0.000005982 -0.000008116 0.000001668 5 1 -0.000004048 -0.000002171 0.000000169 6 1 -0.000005018 0.000004765 -0.000012621 7 1 -0.000002878 0.000000859 0.000002243 8 1 -0.000014347 -0.000006222 -0.000006700 9 6 0.000027700 -0.000015290 -0.000010013 10 6 -0.000024378 0.000007438 0.000002205 11 1 -0.000006433 0.000001315 -0.000009494 12 1 0.000011108 0.000001909 0.000001224 13 6 -0.000044548 -0.000025950 -0.000001357 14 1 0.000008944 -0.000002481 0.000008629 15 6 0.000048457 0.000033118 0.000029750 16 1 -0.000013730 0.000002328 -0.000011177 17 8 -0.000004202 0.000050333 0.000020385 18 8 -0.000023697 -0.000053458 0.000013282 19 6 0.000044769 -0.000003193 -0.000039414 20 1 -0.000001234 -0.000000039 -0.000002199 21 1 0.000000983 -0.000001753 0.000000251 22 1 0.000001029 -0.000003452 -0.000003597 23 1 0.000011091 0.000000059 -0.000002758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053458 RMS 0.000018531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046621 RMS 0.000006857 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 --- -0.03926 0.00060 0.00119 0.00210 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02900 0.03108 0.03312 0.03320 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16201 Eigenvalues --- 0.16906 0.18892 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56847 -0.56162 -0.17294 0.17026 0.14959 D86 R20 D75 D73 D46 1 -0.14702 0.13149 -0.11740 0.11412 -0.10676 RFO step: Lambda0=1.019137809D-08 Lambda=-2.78480660D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066344 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R2 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R3 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R4 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R5 2.62021 0.00002 0.00000 0.00027 0.00027 2.62048 R6 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R7 4.37758 -0.00001 0.00000 -0.00455 -0.00455 4.37302 R8 2.86324 0.00000 0.00000 -0.00021 -0.00021 2.86303 R9 2.62045 -0.00001 0.00000 -0.00032 -0.00032 2.62013 R10 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R11 4.37374 -0.00001 0.00000 0.00481 0.00481 4.37856 R12 2.07659 0.00000 0.00000 0.00003 0.00003 2.07662 R13 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R14 4.44373 0.00000 0.00000 0.00055 0.00055 4.44428 R15 4.44390 -0.00001 0.00000 0.00026 0.00026 4.44416 R16 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R17 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R18 2.05658 0.00000 0.00000 0.00003 0.00003 2.05660 R19 2.03579 0.00000 0.00000 -0.00012 -0.00012 2.03568 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63244 -0.00002 0.00000 -0.00055 -0.00055 2.63189 R22 2.03570 0.00001 0.00000 0.00011 0.00011 2.03581 R23 2.63203 -0.00001 0.00000 0.00048 0.00048 2.63250 R24 2.69190 -0.00005 0.00000 0.00003 0.00003 2.69193 R25 2.69203 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R26 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 R27 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 A1 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A2 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A3 1.91111 -0.00001 0.00000 -0.00002 -0.00002 1.91109 A4 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A5 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A6 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A7 2.09888 0.00000 0.00000 -0.00044 -0.00044 2.09845 A8 2.01651 0.00000 0.00000 -0.00021 -0.00021 2.01630 A9 1.63547 0.00000 0.00000 0.00099 0.00099 1.63646 A10 2.08093 0.00000 0.00000 -0.00020 -0.00020 2.08073 A11 1.72698 0.00000 0.00000 0.00091 0.00091 1.72789 A12 1.73925 0.00000 0.00000 0.00002 0.00002 1.73926 A13 2.09847 0.00001 0.00000 0.00056 0.00055 2.09903 A14 2.01632 0.00000 0.00000 0.00025 0.00025 2.01657 A15 1.63632 0.00000 0.00000 -0.00106 -0.00106 1.63527 A16 2.08079 0.00000 0.00000 0.00015 0.00015 2.08094 A17 1.72775 0.00000 0.00000 -0.00098 -0.00098 1.72677 A18 1.73928 0.00000 0.00000 -0.00011 -0.00011 1.73917 A19 1.96755 0.00000 0.00000 -0.00007 -0.00007 1.96748 A20 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A21 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A22 1.87933 0.00000 0.00000 0.00020 0.00020 1.87952 A23 1.91112 0.00000 0.00000 -0.00002 -0.00002 1.91110 A24 1.84430 0.00000 0.00000 -0.00012 -0.00011 1.84418 A25 2.15601 -0.00001 0.00000 -0.00023 -0.00023 2.15577 A26 2.15575 -0.00001 0.00000 0.00033 0.00033 2.15608 A27 2.06755 -0.00001 0.00000 -0.00035 -0.00035 2.06720 A28 2.09932 0.00001 0.00000 0.00015 0.00015 2.09948 A29 2.09052 0.00000 0.00000 0.00005 0.00005 2.09057 A30 2.06726 0.00001 0.00000 0.00035 0.00035 2.06761 A31 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A32 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A33 1.54481 0.00000 0.00000 -0.00163 -0.00163 1.54317 A34 1.86474 0.00000 0.00000 -0.00106 -0.00107 1.86367 A35 1.86566 0.00001 0.00000 -0.00028 -0.00028 1.86538 A36 2.21812 0.00000 0.00000 0.00087 0.00087 2.21899 A37 1.99432 0.00000 0.00000 0.00052 0.00052 1.99484 A38 1.90212 0.00000 0.00000 0.00049 0.00049 1.90261 A39 1.86388 0.00000 0.00000 0.00104 0.00104 1.86493 A40 1.54353 0.00000 0.00000 0.00151 0.00151 1.54504 A41 1.86544 0.00001 0.00000 0.00026 0.00026 1.86570 A42 2.21877 0.00000 0.00000 -0.00072 -0.00072 2.21805 A43 1.90254 -0.00002 0.00000 -0.00054 -0.00054 1.90200 A44 1.99474 0.00001 0.00000 -0.00050 -0.00050 1.99424 A45 1.86550 0.00000 0.00000 -0.00007 -0.00007 1.86544 A46 1.86543 0.00001 0.00000 0.00013 0.00013 1.86555 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87435 A48 1.91620 0.00000 0.00000 -0.00012 -0.00012 1.91608 A49 1.91796 0.00000 0.00000 -0.00018 -0.00018 1.91779 A50 1.91610 0.00000 0.00000 0.00013 0.00013 1.91623 A51 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05478 0.00001 0.00000 -0.00008 -0.00008 1.05470 A54 1.82337 0.00000 0.00000 0.00009 0.00009 1.82345 A55 1.82358 0.00000 0.00000 -0.00037 -0.00037 1.82320 D1 -0.56853 0.00000 0.00000 -0.00192 -0.00192 -0.57045 D2 3.01196 0.00000 0.00000 0.00015 0.00015 3.01210 D3 1.22228 0.00000 0.00000 -0.00033 -0.00033 1.22194 D4 1.53663 0.00000 0.00000 -0.00196 -0.00196 1.53467 D5 -1.16607 0.00000 0.00000 0.00011 0.00011 -1.16596 D6 -2.95575 0.00000 0.00000 -0.00037 -0.00037 -2.95612 D7 -2.74940 0.00000 0.00000 -0.00191 -0.00191 -2.75131 D8 0.83109 0.00000 0.00000 0.00015 0.00015 0.83124 D9 -0.95859 0.00000 0.00000 -0.00033 -0.00033 -0.95892 D10 -0.00090 0.00000 0.00000 0.00214 0.00214 0.00124 D11 2.08813 0.00000 0.00000 0.00233 0.00233 2.09046 D12 -2.16104 0.00001 0.00000 0.00219 0.00219 -2.15885 D13 -2.09008 0.00000 0.00000 0.00229 0.00229 -2.08779 D14 -0.00105 0.00000 0.00000 0.00247 0.00247 0.00143 D15 2.03297 0.00000 0.00000 0.00234 0.00234 2.03530 D16 2.15921 -0.00001 0.00000 0.00214 0.00214 2.16135 D17 -2.03495 0.00000 0.00000 0.00232 0.00232 -2.03262 D18 -0.00093 0.00000 0.00000 0.00219 0.00219 0.00125 D19 1.77136 0.00000 0.00000 -0.00160 -0.00160 1.76976 D20 -0.42025 0.00000 0.00000 -0.00163 -0.00163 -0.42188 D21 -2.49209 0.00000 0.00000 -0.00173 -0.00173 -2.49381 D22 0.60049 0.00000 0.00000 0.00138 0.00138 0.60187 D23 -2.78365 0.00000 0.00000 0.00072 0.00072 -2.78293 D24 -2.99599 0.00000 0.00000 -0.00077 -0.00077 -2.99676 D25 -0.09695 0.00000 0.00000 -0.00143 -0.00143 -0.09838 D26 -1.13870 0.00000 0.00000 -0.00024 -0.00024 -1.13894 D27 1.76034 0.00000 0.00000 -0.00090 -0.00090 1.75944 D28 -1.13282 0.00000 0.00000 0.00029 0.00029 -1.13253 D29 2.90769 0.00000 0.00000 0.00029 0.00029 2.90798 D30 0.90150 -0.00001 0.00000 0.00030 0.00030 0.90180 D31 0.98642 0.00000 0.00000 0.00022 0.00022 0.98664 D32 -1.25626 0.00000 0.00000 0.00022 0.00022 -1.25604 D33 3.02074 -0.00001 0.00000 0.00023 0.00023 3.02097 D34 3.11368 0.00000 0.00000 0.00028 0.00028 3.11396 D35 0.87100 0.00000 0.00000 0.00028 0.00028 0.87128 D36 -1.13519 -0.00001 0.00000 0.00029 0.00029 -1.13489 D37 0.57020 0.00000 0.00000 -0.00208 -0.00208 0.56812 D38 -1.53492 0.00000 0.00000 -0.00213 -0.00213 -1.53705 D39 2.75108 0.00000 0.00000 -0.00210 -0.00210 2.74899 D40 -3.01206 0.00000 0.00000 0.00021 0.00021 -3.01185 D41 1.16600 0.00000 0.00000 0.00016 0.00016 1.16617 D42 -0.83119 0.00000 0.00000 0.00020 0.00020 -0.83098 D43 -1.22195 0.00000 0.00000 -0.00040 -0.00040 -1.22234 D44 2.95612 0.00000 0.00000 -0.00045 -0.00045 2.95567 D45 0.95893 0.00000 0.00000 -0.00041 -0.00041 0.95852 D46 -0.60169 0.00000 0.00000 0.00155 0.00155 -0.60014 D47 2.78299 0.00000 0.00000 0.00090 0.00090 2.78389 D48 2.99665 0.00000 0.00000 -0.00086 -0.00086 2.99579 D49 0.09814 0.00000 0.00000 -0.00151 -0.00151 0.09663 D50 1.13889 0.00001 0.00000 -0.00017 -0.00017 1.13872 D51 -1.75963 0.00000 0.00000 -0.00081 -0.00081 -1.76044 D52 -2.90801 0.00001 0.00000 0.00045 0.00045 -2.90756 D53 1.13255 0.00001 0.00000 0.00034 0.00034 1.13289 D54 -0.90182 0.00001 0.00000 0.00044 0.00044 -0.90138 D55 1.25604 0.00000 0.00000 0.00028 0.00029 1.25632 D56 -0.98659 0.00000 0.00000 0.00018 0.00018 -0.98641 D57 -3.02096 0.00000 0.00000 0.00027 0.00027 -3.02069 D58 -0.87131 0.00000 0.00000 0.00045 0.00045 -0.87086 D59 -3.11394 0.00000 0.00000 0.00034 0.00034 -3.11360 D60 1.13488 0.00001 0.00000 0.00044 0.00044 1.13532 D61 0.42166 0.00000 0.00000 -0.00170 -0.00170 0.41996 D62 -1.77000 0.00000 0.00000 -0.00162 -0.00162 -1.77162 D63 2.49357 0.00000 0.00000 -0.00178 -0.00178 2.49178 D64 0.45471 0.00000 0.00000 0.00069 0.00069 0.45540 D65 -1.26721 0.00000 0.00000 0.00118 0.00118 -1.26603 D66 -0.45533 0.00000 0.00000 0.00079 0.00079 -0.45455 D67 1.26623 0.00000 0.00000 0.00107 0.00107 1.26730 D68 0.00052 -0.00001 0.00000 -0.00129 -0.00129 -0.00077 D69 2.90030 0.00000 0.00000 -0.00066 -0.00066 2.89964 D70 -2.89978 0.00000 0.00000 -0.00065 -0.00065 -2.90043 D71 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D72 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D73 1.76479 0.00000 0.00000 0.00245 0.00245 1.76724 D74 -2.00948 -0.00001 0.00000 -0.00068 -0.00068 -2.01015 D75 -1.76682 0.00001 0.00000 0.00257 0.00257 -1.76425 D76 -0.00207 0.00001 0.00000 0.00512 0.00512 0.00305 D77 2.50685 0.00000 0.00000 0.00199 0.00199 2.50884 D78 2.01005 0.00000 0.00000 -0.00073 -0.00073 2.00932 D79 -2.50839 0.00001 0.00000 0.00181 0.00181 -2.50657 D80 0.00053 -0.00001 0.00000 -0.00131 -0.00131 -0.00078 D81 1.91057 0.00000 0.00000 0.00005 0.00005 1.91061 D82 -2.69449 0.00000 0.00000 -0.00179 -0.00179 -2.69628 D83 -0.09885 0.00001 0.00000 0.00119 0.00119 -0.09766 D84 -1.91052 0.00000 0.00000 -0.00018 -0.00018 -1.91069 D85 0.09800 0.00000 0.00000 0.00091 0.00091 0.09891 D86 2.69597 -0.00001 0.00000 -0.00186 -0.00186 2.69410 D87 0.15774 0.00000 0.00000 -0.00063 -0.00063 0.15712 D88 2.24023 0.00000 0.00000 -0.00052 -0.00052 2.23971 D89 -1.92783 -0.00001 0.00000 -0.00072 -0.00072 -1.92855 D90 -0.15742 0.00000 0.00000 -0.00018 -0.00018 -0.15760 D91 -2.23997 0.00000 0.00000 -0.00012 -0.00012 -2.24010 D92 1.92824 0.00000 0.00000 -0.00028 -0.00029 1.92795 D93 1.57598 0.00001 0.00000 0.00000 0.00000 1.57597 D94 0.48278 0.00000 0.00000 0.00013 0.00013 0.48291 D95 -0.48281 0.00000 0.00000 -0.00003 -0.00003 -0.48284 D96 -1.57601 -0.00001 0.00000 0.00010 0.00010 -1.57591 D97 -2.59491 0.00000 0.00000 -0.00028 -0.00028 -2.59518 D98 2.59508 -0.00001 0.00000 -0.00014 -0.00014 2.59494 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-1.341458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729456 0.778081 1.441058 2 6 0 1.175012 1.364434 0.116880 3 6 0 1.177268 -1.364608 0.115984 4 6 0 0.729821 -0.780094 1.440186 5 1 0 1.419507 1.140640 2.215597 6 1 0 -0.253331 1.182107 1.707668 7 1 0 1.418962 -1.143167 2.215330 8 1 0 -0.253128 -1.184926 1.705115 9 6 0 2.118021 0.704837 -0.656815 10 6 0 2.118702 -0.702918 -0.657510 11 1 0 1.075204 -2.444713 0.021032 12 1 0 1.072422 2.444656 0.023700 13 6 0 -0.740086 -0.693918 -0.998724 14 1 0 -0.459268 -1.343608 -1.810804 15 6 0 -0.739602 0.695295 -0.997386 16 1 0 -0.460586 1.345590 -1.809702 17 8 0 -1.822983 -1.147960 -0.249792 18 8 0 -1.823248 1.147945 -0.248097 19 6 0 -2.431931 -0.000445 0.334679 20 1 0 2.684438 -1.242758 -1.414431 21 1 0 2.683218 1.246021 -1.413154 22 1 0 -3.508523 -0.000490 0.118853 23 1 0 -2.265315 -0.001334 1.420623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515183 0.000000 3 C 2.558803 2.729043 0.000000 4 C 1.558175 2.558972 1.515050 0.000000 5 H 1.098877 2.124730 3.277701 2.183151 0.000000 6 H 1.095531 2.145697 3.326534 2.210965 1.748742 7 H 2.183142 3.278882 2.124783 1.098902 2.283807 8 H 2.211017 3.325856 2.145613 1.095566 2.909735 9 C 2.516853 1.386700 2.401007 2.920536 2.988076 10 C 2.920162 2.400870 1.386515 2.516997 3.484584 11 H 3.538703 3.811660 1.089064 2.214553 4.217751 12 H 2.214498 1.089076 3.811824 3.538760 2.573974 13 C 3.206067 3.024729 2.317034 2.848918 4.285009 14 H 4.060694 3.704096 2.528083 3.507195 5.090500 15 C 2.847981 2.314105 3.026084 3.205891 3.896581 16 H 3.507949 2.527301 3.706212 4.061696 4.447448 17 O 3.617120 3.928683 3.030220 3.083530 4.672214 18 O 3.083236 3.028142 3.930468 3.617429 4.072506 19 C 3.438684 3.862690 3.864594 3.438993 4.435483 20 H 4.007438 3.379457 2.151414 3.490476 4.523023 21 H 3.490369 2.151676 3.379575 4.007798 3.843944 22 H 4.507201 4.878373 4.880313 4.507467 5.475764 23 H 3.094601 3.924400 3.925808 3.094783 3.938782 6 7 8 9 10 6 H 0.000000 7 H 2.908811 0.000000 8 H 2.367035 1.748699 0.000000 9 C 3.382584 3.486118 3.843470 0.000000 10 C 3.843686 2.989425 3.382293 1.407756 0.000000 11 H 4.214686 2.574323 2.487502 3.386238 2.140831 12 H 2.487448 4.218507 4.214037 2.140875 3.386144 13 C 3.328807 3.897878 2.790871 3.200342 2.879093 14 H 4.336046 4.447211 3.525530 3.488586 2.895945 15 C 2.791194 4.284960 3.327973 2.877861 3.200065 16 H 3.527262 5.091905 4.335954 2.896364 3.489507 17 O 3.424131 4.072721 2.507484 4.373789 3.987627 18 O 2.508152 4.672215 3.423829 3.987104 4.374047 19 C 2.833695 4.435317 2.833421 4.709835 4.710219 20 H 4.925237 3.845324 4.285348 2.165164 1.088308 21 H 4.285666 4.524649 4.924960 1.088290 2.165188 22 H 3.810399 5.475494 3.810080 5.723385 5.723792 23 H 2.351809 3.938177 2.351749 4.901842 4.902086 11 12 13 14 15 11 H 0.000000 12 H 4.889371 0.000000 13 C 2.720379 3.765791 0.000000 14 H 2.631095 4.479110 1.077233 0.000000 15 C 3.767008 2.717776 1.389214 2.212999 0.000000 16 H 4.480696 2.630479 2.212555 2.689199 1.077307 17 O 3.186597 4.622235 1.392738 2.082007 2.264995 18 O 4.623922 3.184374 2.264761 3.241965 1.393060 19 C 4.286352 4.284358 2.263008 3.209141 2.263279 20 H 2.468782 4.273621 3.493050 3.170200 3.956517 21 H 4.273654 2.468995 3.956529 4.091396 3.491683 22 H 5.195608 5.193539 3.064973 3.850389 3.065458 23 H 4.368984 4.367465 2.942657 3.937718 2.942764 16 17 18 19 20 16 H 0.000000 17 O 3.241487 0.000000 18 O 2.081952 2.295906 0.000000 19 C 3.208798 1.424505 1.424403 0.000000 20 H 4.092305 4.656416 5.234026 5.547969 0.000000 21 H 3.170278 5.233584 4.655665 5.547373 2.488779 22 H 3.849828 2.072108 2.072126 1.098012 6.499765 23 H 3.937798 2.073812 2.073859 1.098652 5.837697 21 22 23 21 H 0.000000 22 H 6.499114 0.000000 23 H 5.837307 1.800048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792402 0.777525 1.417487 2 6 0 1.192850 1.364463 0.079233 3 6 0 1.195267 -1.364579 0.077128 4 6 0 0.792847 -0.780649 1.415956 5 1 0 1.508244 1.139822 2.168381 6 1 0 -0.180828 1.181358 1.717371 7 1 0 1.507851 -1.143984 2.167184 8 1 0 -0.180545 -1.185674 1.713829 9 6 0 2.109183 0.705264 -0.726205 10 6 0 2.109939 -0.702491 -0.727507 11 1 0 1.090124 -2.444654 -0.014765 12 1 0 1.087090 2.444714 -0.009973 13 6 0 -0.758759 -0.693590 -0.971778 14 1 0 -0.505538 -1.342922 -1.793166 15 6 0 -0.758328 0.695622 -0.969880 16 1 0 -0.507007 1.346276 -1.790903 17 8 0 -1.815659 -1.148034 -0.186818 18 8 0 -1.816029 1.147871 -0.184160 19 6 0 -2.404560 -0.000811 0.418403 20 1 0 2.649774 -1.241970 -1.503364 21 1 0 2.648422 1.246808 -1.501012 22 1 0 -3.487839 -0.000858 0.239133 23 1 0 -2.201290 -0.002134 1.498086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100793 1.0126739 0.9486138 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 650.5234236396 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000920 0.000000 -0.000215 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) = -500.488668862 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000449 0.000004360 -0.000008683 2 6 0.000040580 -0.000013399 0.000012610 3 6 -0.000055291 -0.000012354 -0.000011847 4 6 0.000002902 0.000002946 0.000022691 5 1 -0.000000674 0.000000202 0.000002256 6 1 -0.000011540 0.000002831 -0.000004818 7 1 -0.000003130 0.000001686 -0.000000321 8 1 0.000002162 -0.000000782 -0.000015143 9 6 -0.000037076 0.000001574 0.000008934 10 6 0.000041996 0.000010799 -0.000010604 11 1 0.000015544 -0.000002790 0.000007398 12 1 -0.000011194 -0.000002205 -0.000008522 13 6 0.000074488 -0.000016365 0.000026524 14 1 -0.000017760 -0.000000123 -0.000016416 15 6 -0.000066485 0.000006046 -0.000020324 16 1 0.000016037 -0.000000230 0.000013191 17 8 -0.000018311 0.000012680 -0.000002723 18 8 0.000011180 -0.000007599 0.000008134 19 6 0.000008862 0.000004800 -0.000005581 20 1 0.000001383 0.000001781 0.000001413 21 1 -0.000001985 0.000000870 -0.000002303 22 1 0.000000006 0.000005227 -0.000000506 23 1 0.000007858 0.000000043 0.000004639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074488 RMS 0.000018554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027494 RMS 0.000005105 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 --- -0.03901 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02521 Eigenvalues --- 0.02899 0.03113 0.03311 0.03331 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15481 0.16204 Eigenvalues --- 0.16907 0.18909 0.23041 0.23907 0.25521 Eigenvalues --- 0.26020 0.27569 0.28225 0.29803 0.30385 Eigenvalues --- 0.30981 0.32066 0.33293 0.33992 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38923 Eigenvalues --- 0.40717 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R7 R11 D77 D79 D86 1 -0.56556 -0.56455 -0.17133 0.17130 -0.14960 D82 R20 D75 D73 D46 1 0.14956 0.13129 -0.11573 0.11537 -0.10623 RFO step: Lambda0=1.471735862D-09 Lambda=-2.72639313D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057556 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R2 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R3 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R4 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R5 2.62048 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 4.37302 0.00000 0.00000 0.00305 0.00305 4.37608 R8 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R9 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R10 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R11 4.37856 -0.00001 0.00000 -0.00287 -0.00287 4.37569 R12 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R13 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R14 4.44428 -0.00001 0.00000 -0.00347 -0.00347 4.44080 R15 4.44416 0.00000 0.00000 -0.00288 -0.00288 4.44128 R16 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R17 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R18 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R19 2.03568 0.00001 0.00000 0.00007 0.00007 2.03574 R20 2.62523 0.00000 0.00000 0.00001 0.00001 2.62525 R21 2.63189 0.00001 0.00000 0.00030 0.00030 2.63220 R22 2.03581 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R23 2.63250 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R24 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R25 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R26 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R27 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 A1 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A2 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A3 1.91109 0.00000 0.00000 -0.00013 -0.00013 1.91096 A4 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A5 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A6 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A7 2.09845 0.00001 0.00000 0.00036 0.00036 2.09881 A8 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A9 1.63646 0.00000 0.00000 -0.00080 -0.00080 1.63566 A10 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A11 1.72789 0.00000 0.00000 -0.00056 -0.00056 1.72733 A12 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A13 2.09903 0.00000 0.00000 -0.00029 -0.00029 2.09873 A14 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A15 1.63527 0.00000 0.00000 0.00059 0.00059 1.63585 A16 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A17 1.72677 0.00000 0.00000 0.00062 0.00062 1.72739 A18 1.73917 0.00001 0.00000 0.00003 0.00003 1.73921 A19 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A20 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A21 1.94892 0.00000 0.00000 0.00000 0.00000 1.94891 A22 1.87952 0.00000 0.00000 -0.00010 -0.00010 1.87943 A23 1.91110 0.00000 0.00000 -0.00007 -0.00007 1.91103 A24 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A25 2.15577 0.00000 0.00000 0.00005 0.00005 2.15582 A26 2.15608 0.00000 0.00000 -0.00050 -0.00050 2.15558 A27 2.06720 0.00001 0.00000 0.00022 0.00022 2.06742 A28 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A29 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A30 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A31 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A32 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A33 1.54317 0.00001 0.00000 0.00101 0.00102 1.54419 A34 1.86367 0.00001 0.00000 0.00064 0.00064 1.86432 A35 1.86538 0.00001 0.00000 0.00014 0.00014 1.86551 A36 2.21899 0.00000 0.00000 -0.00047 -0.00048 2.21851 A37 1.99484 0.00000 0.00000 -0.00032 -0.00032 1.99452 A38 1.90261 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A39 1.86493 -0.00001 0.00000 -0.00065 -0.00065 1.86428 A40 1.54504 0.00000 0.00000 -0.00089 -0.00089 1.54415 A41 1.86570 0.00000 0.00000 -0.00014 -0.00014 1.86556 A42 2.21805 0.00000 0.00000 0.00050 0.00050 2.21855 A43 1.90200 0.00001 0.00000 0.00027 0.00027 1.90227 A44 1.99424 0.00000 0.00000 0.00029 0.00029 1.99453 A45 1.86544 0.00000 0.00000 0.00001 0.00001 1.86545 A46 1.86555 0.00000 0.00000 -0.00010 -0.00010 1.86545 A47 1.87435 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91608 0.00000 0.00000 0.00008 0.00008 1.91615 A49 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A50 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A51 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05470 0.00000 0.00000 0.00086 0.00086 1.05555 A54 1.82345 0.00000 0.00000 0.00040 0.00040 1.82385 A55 1.82320 0.00000 0.00000 0.00081 0.00081 1.82401 D1 -0.57045 0.00000 0.00000 0.00145 0.00145 -0.56900 D2 3.01210 -0.00001 0.00000 0.00006 0.00006 3.01217 D3 1.22194 0.00000 0.00000 0.00038 0.00038 1.22232 D4 1.53467 0.00000 0.00000 0.00154 0.00154 1.53621 D5 -1.16596 0.00000 0.00000 0.00015 0.00015 -1.16581 D6 -2.95612 0.00000 0.00000 0.00047 0.00047 -2.95565 D7 -2.75131 0.00000 0.00000 0.00151 0.00151 -2.74980 D8 0.83124 -0.00001 0.00000 0.00013 0.00013 0.83137 D9 -0.95892 0.00000 0.00000 0.00044 0.00044 -0.95848 D10 0.00124 0.00000 0.00000 -0.00151 -0.00151 -0.00027 D11 2.09046 0.00000 0.00000 -0.00158 -0.00158 2.08887 D12 -2.15885 0.00000 0.00000 -0.00145 -0.00145 -2.16030 D13 -2.08779 0.00000 0.00000 -0.00171 -0.00171 -2.08950 D14 0.00143 0.00000 0.00000 -0.00178 -0.00178 -0.00036 D15 2.03530 0.00000 0.00000 -0.00165 -0.00165 2.03365 D16 2.16135 0.00000 0.00000 -0.00167 -0.00167 2.15967 D17 -2.03262 0.00000 0.00000 -0.00175 -0.00175 -2.03437 D18 0.00125 0.00000 0.00000 -0.00162 -0.00162 -0.00036 D19 1.76976 0.00000 0.00000 0.00175 0.00174 1.77150 D20 -0.42188 0.00000 0.00000 0.00186 0.00186 -0.42002 D21 -2.49381 0.00000 0.00000 0.00187 0.00187 -2.49194 D22 0.60187 0.00000 0.00000 -0.00100 -0.00100 0.60087 D23 -2.78293 0.00000 0.00000 -0.00057 -0.00057 -2.78350 D24 -2.99676 0.00000 0.00000 0.00045 0.00045 -2.99630 D25 -0.09838 0.00001 0.00000 0.00088 0.00088 -0.09749 D26 -1.13894 -0.00001 0.00000 0.00020 0.00020 -1.13875 D27 1.75944 0.00000 0.00000 0.00063 0.00063 1.76007 D28 -1.13253 -0.00001 0.00000 -0.00026 -0.00026 -1.13279 D29 2.90798 0.00000 0.00000 -0.00034 -0.00034 2.90764 D30 0.90180 0.00000 0.00000 -0.00034 -0.00034 0.90147 D31 0.98664 0.00000 0.00000 -0.00017 -0.00017 0.98647 D32 -1.25604 0.00000 0.00000 -0.00024 -0.00024 -1.25628 D33 3.02097 0.00000 0.00000 -0.00024 -0.00024 3.02073 D34 3.11396 0.00000 0.00000 -0.00023 -0.00023 3.11373 D35 0.87128 0.00000 0.00000 -0.00030 -0.00030 0.87098 D36 -1.13489 0.00000 0.00000 -0.00030 -0.00030 -1.13520 D37 0.56812 0.00000 0.00000 0.00130 0.00130 0.56942 D38 -1.53705 0.00000 0.00000 0.00131 0.00131 -1.53574 D39 2.74899 0.00000 0.00000 0.00128 0.00128 2.75026 D40 -3.01185 -0.00001 0.00000 -0.00004 -0.00004 -3.01188 D41 1.16617 -0.00001 0.00000 -0.00003 -0.00003 1.16614 D42 -0.83098 -0.00001 0.00000 -0.00006 -0.00006 -0.83104 D43 -1.22234 0.00000 0.00000 0.00027 0.00027 -1.22207 D44 2.95567 0.00000 0.00000 0.00028 0.00028 2.95596 D45 0.95852 0.00000 0.00000 0.00025 0.00025 0.95877 D46 -0.60014 0.00000 0.00000 -0.00084 -0.00084 -0.60098 D47 2.78389 0.00000 0.00000 -0.00047 -0.00047 2.78341 D48 2.99579 0.00000 0.00000 0.00056 0.00056 2.99635 D49 0.09663 0.00001 0.00000 0.00092 0.00092 0.09755 D50 1.13872 -0.00001 0.00000 0.00016 0.00016 1.13888 D51 -1.76044 0.00000 0.00000 0.00053 0.00053 -1.75991 D52 -2.90756 0.00000 0.00000 -0.00019 -0.00019 -2.90775 D53 1.13289 -0.00001 0.00000 -0.00019 -0.00019 1.13270 D54 -0.90138 0.00000 0.00000 -0.00019 -0.00019 -0.90157 D55 1.25632 0.00000 0.00000 -0.00013 -0.00013 1.25620 D56 -0.98641 0.00000 0.00000 -0.00012 -0.00012 -0.98654 D57 -3.02069 0.00001 0.00000 -0.00013 -0.00013 -3.02081 D58 -0.87086 0.00000 0.00000 -0.00021 -0.00021 -0.87107 D59 -3.11360 0.00000 0.00000 -0.00020 -0.00020 -3.11380 D60 1.13532 0.00001 0.00000 -0.00021 -0.00021 1.13511 D61 0.41996 0.00000 0.00000 0.00052 0.00052 0.42048 D62 -1.77162 0.00000 0.00000 0.00051 0.00051 -1.77111 D63 2.49178 0.00000 0.00000 0.00061 0.00061 2.49239 D64 0.45540 0.00000 0.00000 -0.00114 -0.00114 0.45426 D65 -1.26603 0.00000 0.00000 -0.00201 -0.00201 -1.26804 D66 -0.45455 0.00000 0.00000 0.00009 0.00009 -0.45446 D67 1.26730 0.00000 0.00000 0.00028 0.00028 1.26758 D68 -0.00077 0.00001 0.00000 0.00075 0.00075 -0.00002 D69 2.89964 0.00000 0.00000 0.00040 0.00040 2.90004 D70 -2.90043 0.00000 0.00000 0.00034 0.00034 -2.90009 D71 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D72 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D73 1.76724 -0.00001 0.00000 -0.00142 -0.00142 1.76581 D74 -2.01015 0.00001 0.00000 0.00044 0.00044 -2.00971 D75 -1.76425 -0.00001 0.00000 -0.00160 -0.00160 -1.76584 D76 0.00305 -0.00002 0.00000 -0.00310 -0.00310 -0.00005 D77 2.50884 -0.00001 0.00000 -0.00123 -0.00123 2.50761 D78 2.00932 0.00001 0.00000 0.00040 0.00040 2.00972 D79 -2.50657 0.00000 0.00000 -0.00109 -0.00109 -2.50767 D80 -0.00078 0.00001 0.00000 0.00077 0.00077 -0.00001 D81 1.91061 0.00000 0.00000 -0.00057 -0.00057 1.91004 D82 -2.69628 0.00001 0.00000 0.00055 0.00055 -2.69573 D83 -0.09766 -0.00001 0.00000 -0.00123 -0.00123 -0.09889 D84 -1.91069 0.00000 0.00000 0.00069 0.00069 -1.91000 D85 0.09891 -0.00001 0.00000 -0.00001 -0.00001 0.09890 D86 2.69410 0.00000 0.00000 0.00168 0.00168 2.69579 D87 0.15712 0.00000 0.00000 0.00122 0.00122 0.15833 D88 2.23971 0.00000 0.00000 0.00114 0.00114 2.24086 D89 -1.92855 0.00000 0.00000 0.00129 0.00129 -1.92726 D90 -0.15760 0.00000 0.00000 -0.00074 -0.00074 -0.15834 D91 -2.24010 0.00000 0.00000 -0.00077 -0.00077 -2.24086 D92 1.92795 0.00000 0.00000 -0.00069 -0.00069 1.92726 D93 1.57597 0.00001 0.00000 0.00049 0.00049 1.57647 D94 0.48291 0.00000 0.00000 -0.00059 -0.00059 0.48232 D95 -0.48284 0.00000 0.00000 0.00053 0.00053 -0.48231 D96 -1.57591 0.00000 0.00000 -0.00055 -0.00055 -1.57646 D97 -2.59518 0.00001 0.00000 0.00067 0.00067 -2.59451 D98 2.59494 0.00000 0.00000 -0.00042 -0.00042 2.59452 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.355825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729081 0.778352 1.440995 2 6 0 1.175850 1.364733 0.117310 3 6 0 1.176333 -1.364323 0.115509 4 6 0 0.729560 -0.779826 1.440029 5 1 0 1.418215 1.140911 2.216363 6 1 0 -0.254028 1.182346 1.706525 7 1 0 1.419200 -1.142909 2.214704 8 1 0 -0.253214 -1.184736 1.705417 9 6 0 2.118277 0.704751 -0.656598 10 6 0 2.118521 -0.703003 -0.657537 11 1 0 1.074252 -2.444450 0.020760 12 1 0 1.073397 2.444946 0.023944 13 6 0 -0.739666 -0.694175 -0.998697 14 1 0 -0.459607 -1.343578 -1.811319 15 6 0 -0.740021 0.695045 -0.997819 16 1 0 -0.460260 1.345649 -1.809583 17 8 0 -1.822872 -1.148247 -0.249931 18 8 0 -1.823470 1.147592 -0.248484 19 6 0 -2.431448 -0.000860 0.334987 20 1 0 2.684183 -1.242912 -1.414452 21 1 0 2.683777 1.245867 -1.412771 22 1 0 -3.508221 -0.001003 0.120145 23 1 0 -2.263810 -0.001504 1.420791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558906 2.729056 0.000000 4 C 1.558178 2.558885 1.515123 0.000000 5 H 1.098886 2.124820 3.278458 2.183155 0.000000 6 H 1.095546 2.145559 3.326077 2.211014 1.748728 7 H 2.183148 3.278193 2.124765 1.098888 2.283821 8 H 2.211003 3.326274 2.145615 1.095549 2.909187 9 C 2.516978 1.386606 2.400932 2.920334 2.989017 10 C 2.920410 2.400947 1.386601 2.516923 3.485649 11 H 3.538737 3.811760 1.089070 2.214523 4.218269 12 H 2.214526 1.089071 3.811759 3.538739 2.574123 13 C 3.205878 3.025521 2.315515 2.848394 4.284928 14 H 4.061171 3.705304 2.527726 3.507592 5.091278 15 C 2.848335 2.315720 3.025378 3.205935 3.897146 16 H 3.507508 2.527872 3.705181 4.061194 4.447339 17 O 3.617109 3.929665 3.029104 3.083279 4.671991 18 O 3.083211 3.029336 3.929507 3.617178 4.072350 19 C 3.437931 3.863267 3.863067 3.438005 4.434312 20 H 4.007681 3.379522 2.151542 3.490425 4.524168 21 H 3.490471 2.151539 3.379514 4.007601 3.844902 22 H 4.506303 4.879116 4.878905 4.506378 5.474292 23 H 3.092891 3.923892 3.923725 3.092962 3.936414 6 7 8 9 10 6 H 0.000000 7 H 2.909425 0.000000 8 H 2.367082 1.748740 0.000000 9 C 3.382348 3.485245 3.843598 0.000000 10 C 3.843478 2.988701 3.382417 1.407755 0.000000 11 H 4.214236 2.574177 2.487391 3.386188 2.140846 12 H 2.487428 4.218023 4.214480 2.140838 3.386190 13 C 3.327973 3.897180 2.790971 3.200291 2.878489 14 H 4.335641 4.447364 3.526366 3.489200 2.896254 15 C 2.790543 4.284929 3.328370 2.878609 3.200249 16 H 3.525935 5.091187 4.336006 2.896373 3.489169 17 O 3.423544 4.072529 2.507698 4.373972 3.987351 18 O 2.507272 4.672108 3.423914 3.987484 4.373936 19 C 2.832358 4.434535 2.832728 4.709684 4.709600 20 H 4.924983 3.844601 4.285472 2.165175 1.088299 21 H 4.285410 4.523713 4.925123 1.088299 2.165176 22 H 3.808765 5.474542 3.809118 5.723539 5.723444 23 H 2.349972 3.936707 2.350223 4.900717 4.900650 11 12 13 14 15 11 H 0.000000 12 H 4.889397 0.000000 13 C 2.719017 3.766574 0.000000 14 H 2.630809 4.480090 1.077270 0.000000 15 C 3.766367 2.719309 1.389221 2.212781 0.000000 16 H 4.479926 2.631041 2.212801 2.689228 1.077271 17 O 3.185396 4.623248 1.392899 2.081965 2.264868 18 O 4.622991 3.185778 2.264852 3.241682 1.392897 19 C 4.284834 4.285167 2.263079 3.209000 2.263091 20 H 2.468888 4.273630 3.492378 3.170339 3.956569 21 H 4.273642 2.468859 3.956663 4.092056 3.492561 22 H 5.194167 5.194531 3.065484 3.850598 3.065495 23 H 4.367004 4.367294 2.942232 3.937365 2.942242 16 17 18 19 20 16 H 0.000000 17 O 3.241719 0.000000 18 O 2.081970 2.295839 0.000000 19 C 3.209027 1.424426 1.424436 0.000000 20 H 4.091980 4.656031 5.233825 5.547334 0.000000 21 H 3.170549 5.233914 4.656231 5.547478 2.488779 22 H 3.850635 2.072082 2.072087 1.097997 6.499476 23 H 3.937376 2.073827 2.073837 1.098669 5.836294 21 22 23 21 H 0.000000 22 H 6.499642 0.000000 23 H 5.836405 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792257 0.779255 1.416602 2 6 0 1.194145 1.364536 0.078125 3 6 0 1.193915 -1.364520 0.078355 4 6 0 0.792331 -0.778923 1.416788 5 1 0 1.507307 1.142206 2.167948 6 1 0 -0.181213 1.183705 1.714925 7 1 0 1.507690 -1.141615 2.167969 8 1 0 -0.181001 -1.183377 1.715565 9 6 0 2.109701 0.703733 -0.726717 10 6 0 2.109577 -0.704022 -0.726609 11 1 0 1.088430 -2.444690 -0.012078 12 1 0 1.088851 2.444707 -0.012532 13 6 0 -0.758510 -0.694692 -0.970919 14 1 0 -0.506249 -1.344771 -1.792060 15 6 0 -0.758504 0.694529 -0.971070 16 1 0 -0.506201 1.344457 -1.792318 17 8 0 -1.815883 -1.147923 -0.185607 18 8 0 -1.815882 1.147916 -0.185861 19 6 0 -2.404054 0.000058 0.418698 20 1 0 2.649188 -1.244640 -1.501817 21 1 0 2.649433 1.244138 -1.501988 22 1 0 -3.487477 0.000039 0.240395 23 1 0 -2.199791 0.000174 1.498212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127506 0.9486915 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 650.5346649360 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000594 0.000027 0.000136 Ang= 0.07 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) = -500.488668995 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000000434 0.000001144 -0.000001378 2 6 0.000003058 -0.000003700 -0.000001426 3 6 -0.000004585 -0.000000528 0.000001090 4 6 0.000000424 0.000000003 0.000003874 5 1 0.000001375 0.000000457 -0.000000325 6 1 -0.000000102 0.000000759 0.000002512 7 1 -0.000001455 -0.000000257 0.000001281 8 1 0.000000865 -0.000000899 -0.000002318 9 6 -0.000003823 0.000001851 0.000005006 10 6 0.000003936 0.000000397 -0.000001812 11 1 0.000001404 -0.000000151 -0.000001225 12 1 -0.000001413 -0.000000332 -0.000001533 13 6 0.000008594 -0.000002622 0.000000708 14 1 0.000000612 -0.000000723 -0.000000696 15 6 -0.000002295 0.000001118 -0.000002435 16 1 0.000001440 -0.000000705 0.000000888 17 8 -0.000001806 -0.000003086 -0.000002549 18 8 -0.000000832 0.000004510 0.000001690 19 6 -0.000003746 0.000001410 0.000000840 20 1 -0.000000518 0.000000313 -0.000000200 21 1 -0.000000708 -0.000000054 -0.000000622 22 1 0.000000299 0.000000562 -0.000000190 23 1 -0.000000290 0.000000534 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008594 RMS 0.000002146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004635 RMS 0.000000894 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 --- -0.03855 0.00092 0.00099 0.00219 0.00472 Eigenvalues --- 0.00513 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02521 Eigenvalues --- 0.02898 0.03112 0.03308 0.03331 0.03729 Eigenvalues --- 0.04109 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05454 0.06141 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15481 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23908 0.25522 Eigenvalues --- 0.26020 0.27573 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33296 0.33999 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38923 Eigenvalues --- 0.40719 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D77 D86 1 -0.56564 -0.56457 0.17124 -0.17090 -0.14953 D82 R20 D73 D75 D22 1 0.14919 0.13088 0.11623 -0.11576 0.10669 RFO step: Lambda0=5.019743302D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010008 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37589 R8 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37569 0.00000 0.00000 0.00020 0.00020 4.37589 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 4.44080 0.00000 0.00000 0.00044 0.00044 4.44124 R15 4.44128 0.00000 0.00000 -0.00019 -0.00019 4.44109 R16 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R24 2.69178 0.00000 0.00000 0.00003 0.00003 2.69180 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A2 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A3 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A4 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A5 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A6 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A7 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A8 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A9 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A10 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A11 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A12 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A13 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A14 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A15 1.63585 0.00000 0.00000 -0.00008 -0.00008 1.63577 A16 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A17 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A18 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A20 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A22 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A23 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15566 A26 2.15558 0.00000 0.00000 0.00015 0.00015 2.15572 A27 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A28 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A31 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21854 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A41 1.86556 0.00000 0.00000 0.00000 0.00000 1.86556 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05555 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82385 0.00000 0.00000 0.00011 0.00011 1.82397 A55 1.82401 0.00000 0.00000 -0.00006 -0.00006 1.82395 D1 -0.56900 0.00000 0.00000 -0.00024 -0.00024 -0.56924 D2 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D3 1.22232 0.00000 0.00000 -0.00016 -0.00016 1.22217 D4 1.53621 0.00000 0.00000 -0.00028 -0.00028 1.53593 D5 -1.16581 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D6 -2.95565 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D7 -2.74980 0.00000 0.00000 -0.00027 -0.00027 -2.75007 D8 0.83137 0.00000 0.00000 -0.00021 -0.00021 0.83116 D9 -0.95848 0.00000 0.00000 -0.00019 -0.00019 -0.95866 D10 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00004 D11 2.08887 0.00000 0.00000 0.00036 0.00036 2.08923 D12 -2.16030 0.00000 0.00000 0.00036 0.00036 -2.15994 D13 -2.08950 0.00000 0.00000 0.00037 0.00037 -2.08913 D14 -0.00036 0.00000 0.00000 0.00042 0.00042 0.00006 D15 2.03365 0.00000 0.00000 0.00042 0.00042 2.03407 D16 2.15967 0.00000 0.00000 0.00036 0.00036 2.16004 D17 -2.03437 0.00000 0.00000 0.00042 0.00042 -2.03395 D18 -0.00036 0.00000 0.00000 0.00042 0.00042 0.00006 D19 1.77150 0.00000 0.00000 -0.00027 -0.00027 1.77123 D20 -0.42002 0.00000 0.00000 -0.00032 -0.00032 -0.42033 D21 -2.49194 0.00000 0.00000 -0.00031 -0.00031 -2.49225 D22 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D23 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D24 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D25 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D26 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D27 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D28 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D29 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D30 0.90147 0.00000 0.00000 0.00007 0.00007 0.90154 D31 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D32 -1.25628 0.00000 0.00000 0.00005 0.00005 -1.25622 D33 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D34 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D35 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D36 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D37 0.56942 0.00000 0.00000 -0.00024 -0.00024 0.56918 D38 -1.53574 0.00000 0.00000 -0.00027 -0.00027 -1.53601 D39 2.75026 0.00000 0.00000 -0.00026 -0.00026 2.75000 D40 -3.01188 0.00000 0.00000 -0.00014 -0.00014 -3.01202 D41 1.16614 0.00000 0.00000 -0.00017 -0.00017 1.16597 D42 -0.83104 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D43 -1.22207 0.00000 0.00000 -0.00014 -0.00014 -1.22221 D44 2.95596 0.00000 0.00000 -0.00017 -0.00017 2.95578 D45 0.95877 0.00000 0.00000 -0.00017 -0.00017 0.95861 D46 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D47 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D48 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D49 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D50 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D51 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75994 D52 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D53 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D54 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D55 1.25620 0.00000 0.00000 0.00002 0.00002 1.25622 D56 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D57 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D58 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D59 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D60 1.13511 0.00000 0.00000 0.00004 0.00004 1.13515 D61 0.42048 0.00000 0.00000 -0.00021 -0.00021 0.42027 D62 -1.77111 0.00000 0.00000 -0.00016 -0.00016 -1.77127 D63 2.49239 0.00000 0.00000 -0.00020 -0.00020 2.49219 D64 0.45426 0.00000 0.00000 0.00016 0.00016 0.45443 D65 -1.26804 0.00000 0.00000 0.00030 0.00030 -1.26774 D66 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45440 D67 1.26758 0.00000 0.00000 0.00021 0.00021 1.26779 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D70 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D74 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D75 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76579 D76 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D77 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D78 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D79 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D80 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D81 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D82 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D83 -0.09889 0.00000 0.00000 -0.00004 -0.00004 -0.09892 D84 -1.91000 0.00000 0.00000 -0.00003 -0.00003 -1.91003 D85 0.09890 0.00000 0.00000 0.00000 0.00000 0.09889 D86 2.69579 0.00000 0.00000 -0.00002 -0.00002 2.69577 D87 0.15833 0.00000 0.00000 0.00003 0.00003 0.15837 D88 2.24086 0.00000 0.00000 0.00004 0.00004 2.24089 D89 -1.92726 0.00000 0.00000 0.00004 0.00004 -1.92722 D90 -0.15834 0.00000 0.00000 -0.00002 -0.00002 -0.15835 D91 -2.24086 0.00000 0.00000 -0.00001 -0.00001 -2.24088 D92 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 D93 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D94 0.48232 0.00000 0.00000 0.00001 0.00001 0.48233 D95 -0.48231 0.00000 0.00000 0.00000 0.00000 -0.48232 D96 -1.57646 0.00000 0.00000 0.00002 0.00002 -1.57645 D97 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D98 2.59452 0.00000 0.00000 0.00001 0.00001 2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.590670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3155 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,23) 2.35 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3502 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4078 -DE/DX = 0.0 ! ! R17 R(9,21) 1.0883 -DE/DX = 0.0 ! ! R18 R(10,20) 1.0883 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3892 -DE/DX = 0.0 ! ! R21 R(13,17) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R23 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(19,22) 1.098 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7299 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.6878 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.49 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2795 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6655 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.2529 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5329 -DE/DX = 0.0 ! ! A9 A(1,2,15) 93.7166 -DE/DX = 0.0 ! ! A10 A(9,2,12) 119.2216 -DE/DX = 0.0 ! ! A11 A(9,2,15) 98.9687 -DE/DX = 0.0 ! ! A12 A(12,2,15) 99.6557 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.2487 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.5325 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7274 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.2228 -DE/DX = 0.0 ! ! A17 A(10,3,13) 98.972 -DE/DX = 0.0 ! ! A18 A(11,3,13) 99.6492 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7311 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2789 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6644 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.6833 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.494 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,6,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(4,8,23) 123.5054 -DE/DX = 0.0 ! ! A27 A(2,9,10) 118.4544 -DE/DX = 0.0 ! ! A28 A(2,9,21) 120.2855 -DE/DX = 0.0 ! ! A29 A(10,9,21) 119.7792 -DE/DX = 0.0 ! ! A30 A(3,10,9) 118.4535 -DE/DX = 0.0 ! ! A31 A(3,10,20) 120.2863 -DE/DX = 0.0 ! ! A32 A(9,10,20) 119.7791 -DE/DX = 0.0 ! ! A33 A(3,13,14) 88.4755 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.8174 -DE/DX = 0.0 ! ! A35 A(3,13,17) 106.8861 -DE/DX = 0.0 ! ! A36 A(14,13,15) 127.1113 -DE/DX = 0.0 ! ! A37 A(14,13,17) 114.2774 -DE/DX = 0.0 ! ! A38 A(15,13,17) 108.9929 -DE/DX = 0.0 ! ! A39 A(2,15,13) 106.8152 -DE/DX = 0.0 ! ! A40 A(2,15,16) 88.4733 -DE/DX = 0.0 ! ! A41 A(2,15,18) 106.8889 -DE/DX = 0.0 ! ! A42 A(13,15,16) 127.1134 -DE/DX = 0.0 ! ! A43 A(13,15,18) 108.9919 -DE/DX = 0.0 ! ! A44 A(16,15,18) 114.2779 -DE/DX = 0.0 ! ! A45 A(13,17,19) 106.8821 -DE/DX = 0.0 ! ! A46 A(15,18,19) 106.8825 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,19,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(17,19,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(18,19,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(18,19,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,19,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(6,23,8) 60.4787 -DE/DX = 0.0 ! ! A54 A(6,23,19) 104.4992 -DE/DX = 0.0 ! ! A55 A(8,23,19) 104.5081 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.6012 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 172.5845 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.0339 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 88.0186 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -66.7957 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -169.3463 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5518 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 47.634 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -54.9166 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0153 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.6836 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.7763 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.7194 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0206 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5196 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.7402 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5609 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0207 -DE/DX = 0.0 ! ! D19 D(2,1,6,23) 101.4997 -DE/DX = 0.0 ! ! D20 D(4,1,6,23) -24.0652 -DE/DX = 0.0 ! ! D21 D(5,1,6,23) -142.7778 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 34.4275 -DE/DX = 0.0 ! ! D23 D(1,2,9,21) -159.4828 -DE/DX = 0.0 ! ! D24 D(12,2,9,10) -171.6755 -DE/DX = 0.0 ! ! D25 D(12,2,9,21) -5.5858 -DE/DX = 0.0 ! ! D26 D(15,2,9,10) -65.2454 -DE/DX = 0.0 ! ! D27 D(15,2,9,21) 100.8443 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -64.9043 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 166.5957 -DE/DX = 0.0 ! ! D30 D(1,2,15,18) 51.6502 -DE/DX = 0.0 ! ! D31 D(9,2,15,13) 56.5207 -DE/DX = 0.0 ! ! D32 D(9,2,15,16) -71.9794 -DE/DX = 0.0 ! ! D33 D(9,2,15,18) 173.0751 -DE/DX = 0.0 ! ! D34 D(12,2,15,13) 178.4035 -DE/DX = 0.0 ! ! D35 D(12,2,15,16) 49.9035 -DE/DX = 0.0 ! ! D36 D(12,2,15,18) -65.042 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 32.6252 -DE/DX = 0.0 ! ! D38 D(10,3,4,7) -87.9915 -DE/DX = 0.0 ! ! D39 D(10,3,4,8) 157.5784 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -172.5682 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) 66.815 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) -47.6151 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -70.0195 -DE/DX = 0.0 ! ! D44 D(13,3,4,7) 169.3638 -DE/DX = 0.0 ! ! D45 D(13,3,4,8) 54.9336 -DE/DX = 0.0 ! ! D46 D(4,3,10,9) -34.4335 -DE/DX = 0.0 ! ! D47 D(4,3,10,20) 159.4778 -DE/DX = 0.0 ! ! D48 D(11,3,10,9) 171.678 -DE/DX = 0.0 ! ! D49 D(11,3,10,20) 5.5894 -DE/DX = 0.0 ! ! D50 D(13,3,10,9) 65.2531 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) -100.8356 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -166.6018 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 64.8991 -DE/DX = 0.0 ! ! D54 D(4,3,13,17) -51.6563 -DE/DX = 0.0 ! ! D55 D(10,3,13,14) 71.9747 -DE/DX = 0.0 ! ! D56 D(10,3,13,15) -56.5245 -DE/DX = 0.0 ! ! D57 D(10,3,13,17) -173.0799 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -49.9086 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) -178.4078 -DE/DX = 0.0 ! ! D60 D(11,3,13,17) 65.0369 -DE/DX = 0.0 ! ! D61 D(1,4,8,23) 24.0918 -DE/DX = 0.0 ! ! D62 D(3,4,8,23) -101.477 -DE/DX = 0.0 ! ! D63 D(7,4,8,23) 142.8034 -DE/DX = 0.0 ! ! D64 D(1,6,23,8) 26.0273 -DE/DX = 0.0 ! ! D65 D(1,6,23,19) -72.6533 -DE/DX = 0.0 ! ! D66 D(4,8,23,6) -26.0384 -DE/DX = 0.0 ! ! D67 D(4,8,23,19) 72.6271 -DE/DX = 0.0 ! ! D68 D(2,9,10,3) -0.001 -DE/DX = 0.0 ! ! D69 D(2,9,10,20) 166.1601 -DE/DX = 0.0 ! ! D70 D(21,9,10,3) -166.163 -DE/DX = 0.0 ! ! D71 D(21,9,10,20) -0.002 -DE/DX = 0.0 ! ! D72 D(3,13,15,2) 0.0011 -DE/DX = 0.0 ! ! D73 D(3,13,15,16) 101.1737 -DE/DX = 0.0 ! ! D74 D(3,13,15,18) -115.148 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -101.1755 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) -0.0029 -DE/DX = 0.0 ! ! D77 D(14,13,15,18) 143.6755 -DE/DX = 0.0 ! ! D78 D(17,13,15,2) 115.1487 -DE/DX = 0.0 ! ! D79 D(17,13,15,16) -143.6788 -DE/DX = 0.0 ! ! D80 D(17,13,15,18) -0.0004 -DE/DX = 0.0 ! ! D81 D(3,13,17,19) 109.4374 -DE/DX = 0.0 ! ! D82 D(14,13,17,19) -154.4537 -DE/DX = 0.0 ! ! D83 D(15,13,17,19) -5.6658 -DE/DX = 0.0 ! ! D84 D(2,15,18,19) -109.4351 -DE/DX = 0.0 ! ! D85 D(13,15,18,19) 5.6664 -DE/DX = 0.0 ! ! D86 D(16,15,18,19) 154.4571 -DE/DX = 0.0 ! ! D87 D(13,17,19,18) 9.0718 -DE/DX = 0.0 ! ! D88 D(13,17,19,22) 128.3916 -DE/DX = 0.0 ! ! D89 D(13,17,19,23) -110.424 -DE/DX = 0.0 ! ! D90 D(15,18,19,17) -9.0721 -DE/DX = 0.0 ! ! D91 D(15,18,19,22) -128.392 -DE/DX = 0.0 ! ! D92 D(15,18,19,23) 110.4236 -DE/DX = 0.0 ! ! D93 D(17,19,23,6) 90.3249 -DE/DX = 0.0 ! ! D94 D(17,19,23,8) 27.6347 -DE/DX = 0.0 ! ! D95 D(18,19,23,6) -27.6345 -DE/DX = 0.0 ! ! D96 D(18,19,23,8) -90.3247 -DE/DX = 0.0 ! ! D97 D(22,19,23,6) -148.6547 -DE/DX = 0.0 ! ! D98 D(22,19,23,8) 148.6551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729081 0.778352 1.440995 2 6 0 1.175850 1.364733 0.117310 3 6 0 1.176333 -1.364323 0.115509 4 6 0 0.729560 -0.779826 1.440029 5 1 0 1.418215 1.140911 2.216363 6 1 0 -0.254028 1.182346 1.706525 7 1 0 1.419200 -1.142909 2.214704 8 1 0 -0.253214 -1.184736 1.705417 9 6 0 2.118277 0.704751 -0.656598 10 6 0 2.118521 -0.703003 -0.657537 11 1 0 1.074252 -2.444450 0.020760 12 1 0 1.073397 2.444946 0.023944 13 6 0 -0.739666 -0.694175 -0.998697 14 1 0 -0.459607 -1.343578 -1.811319 15 6 0 -0.740021 0.695045 -0.997819 16 1 0 -0.460260 1.345649 -1.809583 17 8 0 -1.822872 -1.148247 -0.249931 18 8 0 -1.823470 1.147592 -0.248484 19 6 0 -2.431448 -0.000860 0.334987 20 1 0 2.684183 -1.242912 -1.414452 21 1 0 2.683777 1.245867 -1.412771 22 1 0 -3.508221 -0.001003 0.120145 23 1 0 -2.263810 -0.001504 1.420791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558906 2.729056 0.000000 4 C 1.558178 2.558885 1.515123 0.000000 5 H 1.098886 2.124820 3.278458 2.183155 0.000000 6 H 1.095546 2.145559 3.326077 2.211014 1.748728 7 H 2.183148 3.278193 2.124765 1.098888 2.283821 8 H 2.211003 3.326274 2.145615 1.095549 2.909187 9 C 2.516978 1.386606 2.400932 2.920334 2.989017 10 C 2.920410 2.400947 1.386601 2.516923 3.485649 11 H 3.538737 3.811760 1.089070 2.214523 4.218269 12 H 2.214526 1.089071 3.811759 3.538739 2.574123 13 C 3.205878 3.025521 2.315515 2.848394 4.284928 14 H 4.061171 3.705304 2.527726 3.507592 5.091278 15 C 2.848335 2.315720 3.025378 3.205935 3.897146 16 H 3.507508 2.527872 3.705181 4.061194 4.447339 17 O 3.617109 3.929665 3.029104 3.083279 4.671991 18 O 3.083211 3.029336 3.929507 3.617178 4.072350 19 C 3.437931 3.863267 3.863067 3.438005 4.434312 20 H 4.007681 3.379522 2.151542 3.490425 4.524168 21 H 3.490471 2.151539 3.379514 4.007601 3.844902 22 H 4.506303 4.879116 4.878905 4.506378 5.474292 23 H 3.092891 3.923892 3.923725 3.092962 3.936414 6 7 8 9 10 6 H 0.000000 7 H 2.909425 0.000000 8 H 2.367082 1.748740 0.000000 9 C 3.382348 3.485245 3.843598 0.000000 10 C 3.843478 2.988701 3.382417 1.407755 0.000000 11 H 4.214236 2.574177 2.487391 3.386188 2.140846 12 H 2.487428 4.218023 4.214480 2.140838 3.386190 13 C 3.327973 3.897180 2.790971 3.200291 2.878489 14 H 4.335641 4.447364 3.526366 3.489200 2.896254 15 C 2.790543 4.284929 3.328370 2.878609 3.200249 16 H 3.525935 5.091187 4.336006 2.896373 3.489169 17 O 3.423544 4.072529 2.507698 4.373972 3.987351 18 O 2.507272 4.672108 3.423914 3.987484 4.373936 19 C 2.832358 4.434535 2.832728 4.709684 4.709600 20 H 4.924983 3.844601 4.285472 2.165175 1.088299 21 H 4.285410 4.523713 4.925123 1.088299 2.165176 22 H 3.808765 5.474542 3.809118 5.723539 5.723444 23 H 2.349972 3.936707 2.350223 4.900717 4.900650 11 12 13 14 15 11 H 0.000000 12 H 4.889397 0.000000 13 C 2.719017 3.766574 0.000000 14 H 2.630809 4.480090 1.077270 0.000000 15 C 3.766367 2.719309 1.389221 2.212781 0.000000 16 H 4.479926 2.631041 2.212801 2.689228 1.077271 17 O 3.185396 4.623248 1.392899 2.081965 2.264868 18 O 4.622991 3.185778 2.264852 3.241682 1.392897 19 C 4.284834 4.285167 2.263079 3.209000 2.263091 20 H 2.468888 4.273630 3.492378 3.170339 3.956569 21 H 4.273642 2.468859 3.956663 4.092056 3.492561 22 H 5.194167 5.194531 3.065484 3.850598 3.065495 23 H 4.367004 4.367294 2.942232 3.937365 2.942242 16 17 18 19 20 16 H 0.000000 17 O 3.241719 0.000000 18 O 2.081970 2.295839 0.000000 19 C 3.209027 1.424426 1.424436 0.000000 20 H 4.091980 4.656031 5.233825 5.547334 0.000000 21 H 3.170549 5.233914 4.656231 5.547478 2.488779 22 H 3.850635 2.072082 2.072087 1.097997 6.499476 23 H 3.937376 2.073827 2.073837 1.098669 5.836294 21 22 23 21 H 0.000000 22 H 6.499642 0.000000 23 H 5.836405 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792257 0.779255 1.416602 2 6 0 1.194145 1.364536 0.078125 3 6 0 1.193915 -1.364520 0.078355 4 6 0 0.792331 -0.778923 1.416788 5 1 0 1.507307 1.142206 2.167948 6 1 0 -0.181213 1.183705 1.714925 7 1 0 1.507690 -1.141615 2.167969 8 1 0 -0.181001 -1.183377 1.715565 9 6 0 2.109701 0.703733 -0.726717 10 6 0 2.109577 -0.704022 -0.726609 11 1 0 1.088430 -2.444690 -0.012078 12 1 0 1.088851 2.444707 -0.012532 13 6 0 -0.758510 -0.694692 -0.970919 14 1 0 -0.506249 -1.344771 -1.792060 15 6 0 -0.758504 0.694529 -0.971070 16 1 0 -0.506201 1.344457 -1.792318 17 8 0 -1.815883 -1.147923 -0.185607 18 8 0 -1.815882 1.147916 -0.185861 19 6 0 -2.404054 0.000058 0.418698 20 1 0 2.649188 -1.244640 -1.501817 21 1 0 2.649433 1.244138 -1.501988 22 1 0 -3.487477 0.000039 0.240395 23 1 0 -2.199791 0.000174 1.498212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127506 0.9486915 ********************************************************************** 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 -1.01320 -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 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 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 -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 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 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 2 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 3 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 4 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 5 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 6 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 7 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 8 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 9 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00057 10 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 11 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 14 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 22 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 23 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00082 0.00081 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 52 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 53 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 54 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 61 5 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 62 2S -0.00012 0.00001 0.00012 0.00049 0.00083 63 6 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 64 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 65 7 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 66 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 67 8 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 68 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 69 9 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 70 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 71 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 72 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 73 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 74 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 75 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 76 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 77 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 78 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 79 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 80 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 81 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 82 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 83 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 85 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 86 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 87 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 88 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 89 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 90 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 91 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 92 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 93 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 94 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 95 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 96 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 97 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 98 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 100 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 103 13 C 1S -0.00001 0.00001 -0.00012 0.70392 -0.70048 104 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 105 2PX 0.00015 -0.00022 -0.00006 -0.00041 0.00036 106 2PY 0.00004 -0.00015 -0.00014 -0.00024 -0.00010 107 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 108 3S 0.00118 -0.00192 0.00089 -0.00721 0.01897 109 3PX -0.00079 0.00078 -0.00066 -0.00005 -0.00024 110 3PY -0.00022 0.00061 0.00057 0.00046 0.00480 111 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 112 4XX -0.00008 0.00009 0.00007 -0.00641 0.00610 113 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 114 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 115 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 116 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 117 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 118 14 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 119 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 120 15 C 1S 0.00001 0.00000 -0.00012 0.70014 0.70426 121 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 122 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 123 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 124 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 125 3S -0.00215 -0.00069 0.00089 -0.00711 -0.01901 126 3PX 0.00110 0.00007 -0.00066 -0.00005 0.00024 127 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 128 3PZ -0.00097 0.00003 0.00080 -0.00080 -0.00265 129 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 130 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 131 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 132 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 133 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 134 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 135 16 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 136 2S -0.00002 0.00012 0.00039 0.00139 0.00070 137 17 O 1S -0.41386 0.90232 -0.00007 -0.00003 0.00014 138 2S -0.01067 0.02342 0.00001 0.00009 0.00035 139 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 140 2PY -0.00039 0.00079 0.00000 0.00004 0.00003 141 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 142 3S -0.00568 0.01192 0.00114 0.00001 -0.00352 143 3PX -0.00025 0.00028 -0.00053 0.00028 -0.00045 144 3PY -0.00007 0.00038 -0.00039 -0.00072 -0.00031 145 3PZ 0.00006 -0.00014 0.00039 -0.00014 -0.00008 146 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(all electrons): 1 2 3 4 5 6 1 C 5.060600 0.374478 -0.033020 0.333679 0.375818 0.352741 2 C 0.374478 4.999247 -0.022711 -0.033027 -0.039430 -0.033822 3 C -0.033020 -0.022711 4.999288 0.374473 0.002385 0.001387 4 C 0.333679 -0.033027 0.374473 5.060580 -0.034061 -0.027675 5 H 0.375818 -0.039430 0.002385 -0.034061 0.602096 -0.042571 6 H 0.352741 -0.033822 0.001387 -0.027675 -0.042571 0.605954 7 H -0.034060 0.002383 -0.039438 0.375820 -0.012447 0.004406 8 H -0.027677 0.001390 -0.033811 0.352751 0.004404 -0.012412 9 C -0.023519 0.553435 -0.043944 -0.031229 -0.005860 0.003492 10 C -0.031232 -0.043943 0.553402 -0.023518 0.001687 0.001074 11 H 0.005215 0.000137 0.361914 -0.051199 -0.000112 -0.000156 12 H -0.051200 0.361913 0.000137 0.005215 -0.000657 -0.000665 13 C -0.014419 -0.006325 0.109666 -0.004126 0.000341 0.000553 14 H 0.000286 0.001041 -0.018631 0.000462 0.000003 -0.000050 15 C -0.004115 0.109649 -0.006324 -0.014423 0.002064 -0.010514 16 H 0.000460 -0.018621 0.001041 0.000286 -0.000059 0.000523 17 O 0.000320 -0.000388 -0.010799 -0.004492 -0.000028 0.000124 18 O -0.004502 -0.010794 -0.000389 0.000321 0.000029 0.013086 19 C -0.000449 0.000260 0.000260 -0.000448 -0.000014 -0.000292 20 H -0.000156 0.006077 -0.052128 0.005698 -0.000001 0.000017 21 H 0.005698 -0.052126 0.006077 -0.000156 -0.000050 -0.000199 22 H 0.000065 -0.000074 -0.000074 0.000066 -0.000002 0.000259 23 H 0.000523 0.000715 0.000715 0.000521 0.000088 -0.001806 7 8 9 10 11 12 1 C -0.034060 -0.027677 -0.023519 -0.031232 0.005215 -0.051200 2 C 0.002383 0.001390 0.553435 -0.043943 0.000137 0.361913 3 C -0.039438 -0.033811 -0.043944 0.553402 0.361914 0.000137 4 C 0.375820 0.352751 -0.031229 -0.023518 -0.051199 0.005215 5 H -0.012447 0.004404 -0.005860 0.001687 -0.000112 -0.000657 6 H 0.004406 -0.012412 0.003492 0.001074 -0.000156 -0.000665 7 H 0.602093 -0.042566 0.001689 -0.005866 -0.000655 -0.000112 8 H -0.042566 0.605941 0.001073 0.003494 -0.000667 -0.000156 9 C 0.001689 0.001073 4.906198 0.509927 0.007379 -0.042415 10 C -0.005866 0.003494 0.509927 4.906264 -0.042416 0.007379 11 H -0.000655 -0.000667 0.007379 -0.042416 0.613631 -0.000004 12 H -0.000112 -0.000156 -0.042415 0.007379 -0.000004 0.613634 13 C 0.002065 -0.010500 -0.022830 -0.016903 -0.008905 0.001099 14 H -0.000059 0.000522 0.002106 -0.004215 -0.000381 -0.000034 15 C 0.000341 0.000554 -0.016885 -0.022839 0.001100 -0.008900 16 H 0.000003 -0.000050 -0.004214 0.002107 -0.000034 -0.000379 17 O 0.000029 0.013072 0.000474 0.000580 0.000524 -0.000011 18 O -0.000028 0.000123 0.000580 0.000474 -0.000011 0.000523 19 C -0.000014 -0.000291 -0.000126 -0.000126 -0.000038 -0.000038 20 H -0.000050 -0.000199 -0.051750 0.367131 -0.007994 -0.000145 21 H -0.000001 0.000017 0.367130 -0.051752 -0.000145 -0.007995 22 H -0.000002 0.000259 0.000006 0.000006 0.000000 0.000000 23 H 0.000088 -0.001802 -0.000062 -0.000062 0.000009 0.000009 13 14 15 16 17 18 1 C -0.014419 0.000286 -0.004115 0.000460 0.000320 -0.004502 2 C -0.006325 0.001041 0.109649 -0.018621 -0.000388 -0.010794 3 C 0.109666 -0.018631 -0.006324 0.001041 -0.010799 -0.000389 4 C -0.004126 0.000462 -0.014423 0.000286 -0.004492 0.000321 5 H 0.000341 0.000003 0.002064 -0.000059 -0.000028 0.000029 6 H 0.000553 -0.000050 -0.010514 0.000523 0.000124 0.013086 7 H 0.002065 -0.000059 0.000341 0.000003 0.000029 -0.000028 8 H -0.010500 0.000522 0.000554 -0.000050 0.013072 0.000123 9 C -0.022830 0.002106 -0.016885 -0.004214 0.000474 0.000580 10 C -0.016903 -0.004215 -0.022839 0.002107 0.000580 0.000474 11 H -0.008905 -0.000381 0.001100 -0.000034 0.000524 -0.000011 12 H 0.001099 -0.000034 -0.008900 -0.000379 -0.000011 0.000523 13 C 4.923714 0.381034 0.490222 -0.042177 0.230647 -0.039178 14 H 0.381034 0.540699 -0.042178 -0.000192 -0.036732 0.002500 15 C 0.490222 -0.042178 4.923717 0.381031 -0.039177 0.230651 16 H -0.042177 -0.000192 0.381031 0.540690 0.002500 -0.036732 17 O 0.230647 -0.036732 -0.039177 0.002500 8.190572 -0.042486 18 O -0.039178 0.002500 0.230651 -0.036732 -0.042486 8.190558 19 C -0.058176 0.005649 -0.058174 0.005649 0.255656 0.255653 20 H 0.000631 0.000298 -0.000074 0.000020 -0.000014 0.000001 21 H -0.000074 0.000020 0.000631 0.000298 0.000001 -0.000014 22 H 0.003982 0.000081 0.003983 0.000081 -0.035470 -0.035469 23 H 0.004888 -0.000394 0.004888 -0.000394 -0.050949 -0.050948 19 20 21 22 23 1 C -0.000449 -0.000156 0.005698 0.000065 0.000523 2 C 0.000260 0.006077 -0.052126 -0.000074 0.000715 3 C 0.000260 -0.052128 0.006077 -0.000074 0.000715 4 C -0.000448 0.005698 -0.000156 0.000066 0.000521 5 H -0.000014 -0.000001 -0.000050 -0.000002 0.000088 6 H -0.000292 0.000017 -0.000199 0.000259 -0.001806 7 H -0.000014 -0.000050 -0.000001 -0.000002 0.000088 8 H -0.000291 -0.000199 0.000017 0.000259 -0.001802 9 C -0.000126 -0.051750 0.367130 0.000006 -0.000062 10 C -0.000126 0.367131 -0.051752 0.000006 -0.000062 11 H -0.000038 -0.007994 -0.000145 0.000000 0.000009 12 H -0.000038 -0.000145 -0.007995 0.000000 0.000009 13 C -0.058176 0.000631 -0.000074 0.003982 0.004888 14 H 0.005649 0.000298 0.000020 0.000081 -0.000394 15 C -0.058174 -0.000074 0.000631 0.003983 0.004888 16 H 0.005649 0.000020 0.000298 0.000081 -0.000394 17 O 0.255656 -0.000014 0.000001 -0.035470 -0.050949 18 O 0.255653 0.000001 -0.000014 -0.035469 -0.050948 19 C 4.669070 0.000000 0.000000 0.366228 0.360619 20 H 0.000000 0.624218 -0.007408 0.000000 0.000000 21 H 0.000000 -0.007408 0.624219 0.000000 0.000000 22 H 0.366228 0.000000 0.000000 0.618289 -0.072752 23 H 0.360619 0.000000 0.000000 -0.072752 0.665552 Mulliken charges: 1 1 C -0.285535 2 C -0.149465 3 C -0.149478 4 C -0.285517 5 H 0.146375 6 H 0.146546 7 H 0.146382 8 H 0.146532 9 C -0.110655 10 C -0.110652 11 H 0.122808 12 H 0.122802 13 C 0.074772 14 H 0.168165 15 C 0.074773 16 H 0.168164 17 O -0.473953 18 O -0.473950 19 C 0.199143 20 H 0.115826 21 H 0.115828 22 H 0.150537 23 H 0.140552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007386 2 C -0.026663 3 C -0.026669 4 C 0.007397 9 C 0.005173 10 C 0.005174 13 C 0.242937 15 C 0.242937 17 O -0.473953 18 O -0.473950 19 C 0.490232 Electronic spatial extent (au): = 1462.8670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3308 YYY= -0.0013 ZZZ= -4.5902 XYY= 4.5857 XXY= 0.0012 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3330 YYYY= -454.0201 ZZZZ= -400.8118 XXXY= -0.0009 XXXZ= -25.2470 YYYX= 0.0021 YYYZ= 0.0011 ZZZX= 1.4229 ZZZY= -0.0019 XXYY= -270.3036 XXZZ= -230.4582 YYZZ= -137.0172 XXYZ= 0.0019 YYXZ= -2.4753 ZZXY= 0.0008 N-N= 6.505346649360D+02 E-N=-2.466037835819D+03 KE= 4.958567428315D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721684 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756537 20 O -0.603989 1.457204 21 O -0.584676 1.408521 22 O -0.532375 1.336078 23 O -0.511541 1.178826 24 O -0.494177 0.996030 25 O -0.470196 1.352491 26 O -0.446711 1.573917 27 O -0.443553 1.143019 28 O -0.441044 1.573767 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389635 1.719114 32 O -0.384147 1.292312 33 O -0.373291 1.575185 34 O -0.355257 2.366507 35 O -0.348819 1.413675 36 O -0.328580 1.796954 37 O -0.319425 1.470146 38 O -0.317079 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940080 45 V 0.112325 0.984511 46 V 0.119133 1.770349 47 V 0.122467 1.842678 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535420 51 V 0.145257 1.041201 52 V 0.163943 1.653372 53 V 0.171442 1.388378 54 V 0.177647 1.367806 55 V 0.192701 1.270981 56 V 0.197772 2.353382 57 V 0.203001 1.219662 58 V 0.228887 1.314369 59 V 0.236117 1.143583 60 V 0.242721 1.412673 61 V 0.249115 1.439825 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752302 65 V 0.370134 2.525639 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842658 69 V 0.491401 1.616041 70 V 0.508307 2.036382 71 V 0.523167 2.095524 72 V 0.546532 2.522558 73 V 0.547871 1.755757 74 V 0.548668 2.108106 75 V 0.568906 2.371578 76 V 0.579344 2.171918 77 V 0.607434 2.323822 78 V 0.613354 1.950981 79 V 0.618226 1.942447 80 V 0.636305 2.358905 81 V 0.663089 2.521670 82 V 0.678634 2.532042 83 V 0.712831 2.399498 84 V 0.722927 2.418489 85 V 0.740942 2.512550 86 V 0.751900 2.579570 87 V 0.775363 2.174637 88 V 0.795747 2.393705 89 V 0.798773 2.614823 90 V 0.810710 2.532999 91 V 0.828473 2.500810 92 V 0.842109 2.285808 93 V 0.854432 2.766060 94 V 0.864505 2.706409 95 V 0.880606 2.597070 96 V 0.884448 2.489263 97 V 0.885198 2.710957 98 V 0.887089 2.868307 99 V 0.898056 2.577240 100 V 0.913854 2.700557 101 V 0.937166 2.656040 102 V 0.940303 2.589412 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336362 106 V 1.022949 2.836206 107 V 1.027250 2.464873 108 V 1.092088 3.076119 109 V 1.099205 2.654199 110 V 1.114141 2.823569 111 V 1.149206 2.616011 112 V 1.151873 2.999895 113 V 1.189464 2.470872 114 V 1.204053 2.548157 115 V 1.251269 2.394757 116 V 1.264388 2.522642 117 V 1.367263 2.620160 118 V 1.370459 2.851767 119 V 1.398333 2.557557 120 V 1.427040 2.655129 121 V 1.432162 2.569740 122 V 1.438599 2.643851 123 V 1.475739 2.604534 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585295 2.729113 127 V 1.639988 2.848133 128 V 1.661093 2.867848 129 V 1.720443 2.847307 130 V 1.723417 2.956484 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369065 137 V 1.908422 3.243951 138 V 1.935619 3.247706 139 V 1.958247 3.419423 140 V 1.976522 3.549610 141 V 1.978381 3.699115 142 V 1.981014 3.551961 143 V 2.000535 3.502415 144 V 2.019367 3.666485 145 V 2.041608 3.521296 146 V 2.088900 3.490912 147 V 2.120237 3.689761 148 V 2.140826 3.517951 149 V 2.160191 3.640546 150 V 2.230129 3.505999 151 V 2.254877 3.549651 152 V 2.262026 3.557636 153 V 2.279913 3.600190 154 V 2.291932 3.680231 155 V 2.309613 3.817483 156 V 2.318551 3.601920 157 V 2.371170 3.779160 158 V 2.401508 3.844966 159 V 2.434357 3.875080 160 V 2.448088 3.771406 161 V 2.451442 3.854182 162 V 2.484078 3.927508 163 V 2.522247 3.909233 164 V 2.545380 4.007361 165 V 2.598900 4.362537 166 V 2.627405 4.427868 167 V 2.645181 4.262201 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369061 171 V 2.736158 4.291617 172 V 2.765919 4.303031 173 V 2.803898 4.577675 174 V 2.866864 4.485887 175 V 2.879953 4.651924 176 V 2.944565 4.768118 177 V 3.105761 4.916555 178 V 3.131190 4.838727 179 V 4.006224 10.862468 180 V 4.105776 10.794560 181 V 4.127666 10.147715 182 V 4.252022 10.394607 183 V 4.268090 10.250240 184 V 4.362068 10.479361 185 V 4.370178 10.258844 186 V 4.448583 10.340598 187 V 4.489349 10.367748 188 V 4.649655 10.705343 189 V 4.874519 11.552616 Total kinetic energy from orbitals= 4.958567428315D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|AOZ15|23-Ja n-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,0.7290806762,0.7783519749,1.4409948351|C,1.1758504786,1.364732796,0 .1173098442|C,1.1763334294,-1.3643225278,0.1155093432|C,0.7295598969,- 0.779825614,1.4400294668|H,1.4182154379,1.1409105072,2.2163627387|H,-0 .25402836,1.1823462035,1.7065251928|H,1.4192000289,-1.1429092058,2.214 7040883|H,-0.2532136603,-1.1847358248,1.7054171713|C,2.1182766182,0.70 47511218,-0.6565977997|C,2.1185207076,-0.703003175,-0.6575371469|H,1.0 742519846,-2.4444499058,0.0207600215|H,1.0733974041,2.4449462386,0.023 9437799|C,-0.7396662079,-0.6941752951,-0.9986974743|H,-0.459606773,-1. 343577825,-1.8113187481|C,-0.7400211053,0.6950453427,-0.9978189874|H,- 0.4602600965,1.3456494311,-1.8095829715|O,-1.8228724982,-1.1482465355, -0.2499312369|O,-1.8234695018,1.1475919041,-0.2484836203|C,-2.43144823 81,-0.0008598659,0.3349873501|H,2.6841830673,-1.2429117718,-1.41445203 54|H,2.6837766306,1.2458665008,-1.4127710859|H,-3.5082210636,-0.001003 2877,0.1201451963|H,-2.2638098557,-0.0015041867,1.4207910783||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.322e-009|RMSF=2.146e- 006|Dipole=-0.1110901,0.0000241,-0.1023047|Quadrupole=-1.0473344,-1.32 70136,2.374348,0.0016121,-2.0477842,-0.0028252|PG=C01 [X(C9H12O2)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 1 hours 15 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:44:53 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7290806762,0.7783519749,1.4409948351 C,0,1.1758504786,1.364732796,0.1173098442 C,0,1.1763334294,-1.3643225278,0.1155093432 C,0,0.7295598969,-0.779825614,1.4400294668 H,0,1.4182154379,1.1409105072,2.2163627387 H,0,-0.25402836,1.1823462035,1.7065251928 H,0,1.4192000289,-1.1429092058,2.2147040883 H,0,-0.2532136603,-1.1847358248,1.7054171713 C,0,2.1182766182,0.7047511218,-0.6565977997 C,0,2.1185207076,-0.703003175,-0.6575371469 H,0,1.0742519846,-2.4444499058,0.0207600215 H,0,1.0733974041,2.4449462386,0.0239437799 C,0,-0.7396662079,-0.6941752951,-0.9986974743 H,0,-0.459606773,-1.343577825,-1.8113187481 C,0,-0.7400211053,0.6950453427,-0.9978189874 H,0,-0.4602600965,1.3456494311,-1.8095829715 O,0,-1.8228724982,-1.1482465355,-0.2499312369 O,0,-1.8234695018,1.1475919041,-0.2484836203 C,0,-2.4314482381,-0.0008598659,0.3349873501 H,0,2.6841830673,-1.2429117718,-1.4144520354 H,0,2.6837766306,1.2458665008,-1.4127710859 H,0,-3.5082210636,-0.0010032877,0.1201451963 H,0,-2.2638098557,-0.0015041867,1.4207910783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.3157 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,23) 2.35 calculate D2E/DX2 analytically ! ! R15 R(8,23) 2.3502 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4078 calculate D2E/DX2 analytically ! ! R17 R(9,21) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(10,20) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(13,17) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7299 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6878 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.49 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2795 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.6655 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6688 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.2529 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.5329 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 93.7166 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 119.2216 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 98.9687 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 99.6557 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 120.2487 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.5325 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.7274 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 119.2228 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 98.972 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 99.6492 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7311 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.2789 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.6644 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.6833 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.494 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6695 calculate D2E/DX2 analytically ! ! A25 A(1,6,23) 123.5195 calculate D2E/DX2 analytically ! ! A26 A(4,8,23) 123.5054 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 118.4544 calculate D2E/DX2 analytically ! ! A28 A(2,9,21) 120.2855 calculate D2E/DX2 analytically ! ! A29 A(10,9,21) 119.7792 calculate D2E/DX2 analytically ! ! A30 A(3,10,9) 118.4535 calculate D2E/DX2 analytically ! ! A31 A(3,10,20) 120.2863 calculate D2E/DX2 analytically ! ! A32 A(9,10,20) 119.7791 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 88.4755 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 106.8174 calculate D2E/DX2 analytically ! ! A35 A(3,13,17) 106.8861 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 127.1113 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 114.2774 calculate D2E/DX2 analytically ! ! A38 A(15,13,17) 108.9929 calculate D2E/DX2 analytically ! ! A39 A(2,15,13) 106.8152 calculate D2E/DX2 analytically ! ! A40 A(2,15,16) 88.4733 calculate D2E/DX2 analytically ! ! A41 A(2,15,18) 106.8889 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 127.1134 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 108.9919 calculate D2E/DX2 analytically ! ! A44 A(16,15,18) 114.2779 calculate D2E/DX2 analytically ! ! A45 A(13,17,19) 106.8821 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 106.8825 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(17,19,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(17,19,23) 109.8868 calculate D2E/DX2 analytically ! ! A50 A(18,19,22) 109.7872 calculate D2E/DX2 analytically ! ! A51 A(18,19,23) 109.887 calculate D2E/DX2 analytically ! ! A52 A(22,19,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(6,23,8) 60.4787 calculate D2E/DX2 analytically ! ! A54 A(6,23,19) 104.4992 calculate D2E/DX2 analytically ! ! A55 A(8,23,19) 104.5081 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.6012 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 172.5845 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.0339 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 88.0186 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -66.7957 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -169.3463 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.5518 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 47.634 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -54.9166 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0153 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.6836 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -123.7763 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.7194 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0206 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5196 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.7402 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5609 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0207 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,23) 101.4997 calculate D2E/DX2 analytically ! ! D20 D(4,1,6,23) -24.0652 calculate D2E/DX2 analytically ! ! D21 D(5,1,6,23) -142.7778 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 34.4275 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,21) -159.4828 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,10) -171.6755 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,21) -5.5858 calculate D2E/DX2 analytically ! ! D26 D(15,2,9,10) -65.2454 calculate D2E/DX2 analytically ! ! D27 D(15,2,9,21) 100.8443 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -64.9043 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,16) 166.5957 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,18) 51.6502 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,13) 56.5207 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,16) -71.9794 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,18) 173.0751 calculate D2E/DX2 analytically ! ! D34 D(12,2,15,13) 178.4035 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,16) 49.9035 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,18) -65.042 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 32.6252 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,7) -87.9915 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,8) 157.5784 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -172.5682 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) 66.815 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) -47.6151 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -70.0195 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,7) 169.3638 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,8) 54.9336 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,9) -34.4335 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,20) 159.4778 calculate D2E/DX2 analytically ! ! D48 D(11,3,10,9) 171.678 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,20) 5.5894 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,9) 65.2531 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,20) -100.8356 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -166.6018 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 64.8991 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,17) -51.6563 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,14) 71.9747 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,15) -56.5245 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,17) -173.0799 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -49.9086 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) -178.4078 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,17) 65.0369 calculate D2E/DX2 analytically ! ! D61 D(1,4,8,23) 24.0918 calculate D2E/DX2 analytically ! ! D62 D(3,4,8,23) -101.477 calculate D2E/DX2 analytically ! ! D63 D(7,4,8,23) 142.8034 calculate D2E/DX2 analytically ! ! D64 D(1,6,23,8) 26.0273 calculate D2E/DX2 analytically ! ! D65 D(1,6,23,19) -72.6533 calculate D2E/DX2 analytically ! ! D66 D(4,8,23,6) -26.0384 calculate D2E/DX2 analytically ! ! D67 D(4,8,23,19) 72.6271 calculate D2E/DX2 analytically ! ! D68 D(2,9,10,3) -0.001 calculate D2E/DX2 analytically ! ! D69 D(2,9,10,20) 166.1601 calculate D2E/DX2 analytically ! ! D70 D(21,9,10,3) -166.163 calculate D2E/DX2 analytically ! ! D71 D(21,9,10,20) -0.002 calculate D2E/DX2 analytically ! ! D72 D(3,13,15,2) 0.0011 calculate D2E/DX2 analytically ! ! D73 D(3,13,15,16) 101.1737 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,18) -115.148 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) -101.1755 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) -0.0029 calculate D2E/DX2 analytically ! ! D77 D(14,13,15,18) 143.6755 calculate D2E/DX2 analytically ! ! D78 D(17,13,15,2) 115.1487 calculate D2E/DX2 analytically ! ! D79 D(17,13,15,16) -143.6788 calculate D2E/DX2 analytically ! ! D80 D(17,13,15,18) -0.0004 calculate D2E/DX2 analytically ! ! D81 D(3,13,17,19) 109.4374 calculate D2E/DX2 analytically ! ! D82 D(14,13,17,19) -154.4537 calculate D2E/DX2 analytically ! ! D83 D(15,13,17,19) -5.6658 calculate D2E/DX2 analytically ! ! D84 D(2,15,18,19) -109.4351 calculate D2E/DX2 analytically ! ! D85 D(13,15,18,19) 5.6664 calculate D2E/DX2 analytically ! ! D86 D(16,15,18,19) 154.4571 calculate D2E/DX2 analytically ! ! D87 D(13,17,19,18) 9.0718 calculate D2E/DX2 analytically ! ! D88 D(13,17,19,22) 128.3916 calculate D2E/DX2 analytically ! ! D89 D(13,17,19,23) -110.424 calculate D2E/DX2 analytically ! ! D90 D(15,18,19,17) -9.0721 calculate D2E/DX2 analytically ! ! D91 D(15,18,19,22) -128.392 calculate D2E/DX2 analytically ! ! D92 D(15,18,19,23) 110.4236 calculate D2E/DX2 analytically ! ! D93 D(17,19,23,6) 90.3249 calculate D2E/DX2 analytically ! ! D94 D(17,19,23,8) 27.6347 calculate D2E/DX2 analytically ! ! D95 D(18,19,23,6) -27.6345 calculate D2E/DX2 analytically ! ! D96 D(18,19,23,8) -90.3247 calculate D2E/DX2 analytically ! ! D97 D(22,19,23,6) -148.6547 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,8) 148.6551 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729081 0.778352 1.440995 2 6 0 1.175850 1.364733 0.117310 3 6 0 1.176333 -1.364323 0.115509 4 6 0 0.729560 -0.779826 1.440029 5 1 0 1.418215 1.140911 2.216363 6 1 0 -0.254028 1.182346 1.706525 7 1 0 1.419200 -1.142909 2.214704 8 1 0 -0.253214 -1.184736 1.705417 9 6 0 2.118277 0.704751 -0.656598 10 6 0 2.118521 -0.703003 -0.657537 11 1 0 1.074252 -2.444450 0.020760 12 1 0 1.073397 2.444946 0.023944 13 6 0 -0.739666 -0.694175 -0.998697 14 1 0 -0.459607 -1.343578 -1.811319 15 6 0 -0.740021 0.695045 -0.997819 16 1 0 -0.460260 1.345649 -1.809583 17 8 0 -1.822872 -1.148247 -0.249931 18 8 0 -1.823470 1.147592 -0.248484 19 6 0 -2.431448 -0.000860 0.334987 20 1 0 2.684183 -1.242912 -1.414452 21 1 0 2.683777 1.245867 -1.412771 22 1 0 -3.508221 -0.001003 0.120145 23 1 0 -2.263810 -0.001504 1.420791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 C 2.558906 2.729056 0.000000 4 C 1.558178 2.558885 1.515123 0.000000 5 H 1.098886 2.124820 3.278458 2.183155 0.000000 6 H 1.095546 2.145559 3.326077 2.211014 1.748728 7 H 2.183148 3.278193 2.124765 1.098888 2.283821 8 H 2.211003 3.326274 2.145615 1.095549 2.909187 9 C 2.516978 1.386606 2.400932 2.920334 2.989017 10 C 2.920410 2.400947 1.386601 2.516923 3.485649 11 H 3.538737 3.811760 1.089070 2.214523 4.218269 12 H 2.214526 1.089071 3.811759 3.538739 2.574123 13 C 3.205878 3.025521 2.315515 2.848394 4.284928 14 H 4.061171 3.705304 2.527726 3.507592 5.091278 15 C 2.848335 2.315720 3.025378 3.205935 3.897146 16 H 3.507508 2.527872 3.705181 4.061194 4.447339 17 O 3.617109 3.929665 3.029104 3.083279 4.671991 18 O 3.083211 3.029336 3.929507 3.617178 4.072350 19 C 3.437931 3.863267 3.863067 3.438005 4.434312 20 H 4.007681 3.379522 2.151542 3.490425 4.524168 21 H 3.490471 2.151539 3.379514 4.007601 3.844902 22 H 4.506303 4.879116 4.878905 4.506378 5.474292 23 H 3.092891 3.923892 3.923725 3.092962 3.936414 6 7 8 9 10 6 H 0.000000 7 H 2.909425 0.000000 8 H 2.367082 1.748740 0.000000 9 C 3.382348 3.485245 3.843598 0.000000 10 C 3.843478 2.988701 3.382417 1.407755 0.000000 11 H 4.214236 2.574177 2.487391 3.386188 2.140846 12 H 2.487428 4.218023 4.214480 2.140838 3.386190 13 C 3.327973 3.897180 2.790971 3.200291 2.878489 14 H 4.335641 4.447364 3.526366 3.489200 2.896254 15 C 2.790543 4.284929 3.328370 2.878609 3.200249 16 H 3.525935 5.091187 4.336006 2.896373 3.489169 17 O 3.423544 4.072529 2.507698 4.373972 3.987351 18 O 2.507272 4.672108 3.423914 3.987484 4.373936 19 C 2.832358 4.434535 2.832728 4.709684 4.709600 20 H 4.924983 3.844601 4.285472 2.165175 1.088299 21 H 4.285410 4.523713 4.925123 1.088299 2.165176 22 H 3.808765 5.474542 3.809118 5.723539 5.723444 23 H 2.349972 3.936707 2.350223 4.900717 4.900650 11 12 13 14 15 11 H 0.000000 12 H 4.889397 0.000000 13 C 2.719017 3.766574 0.000000 14 H 2.630809 4.480090 1.077270 0.000000 15 C 3.766367 2.719309 1.389221 2.212781 0.000000 16 H 4.479926 2.631041 2.212801 2.689228 1.077271 17 O 3.185396 4.623248 1.392899 2.081965 2.264868 18 O 4.622991 3.185778 2.264852 3.241682 1.392897 19 C 4.284834 4.285167 2.263079 3.209000 2.263091 20 H 2.468888 4.273630 3.492378 3.170339 3.956569 21 H 4.273642 2.468859 3.956663 4.092056 3.492561 22 H 5.194167 5.194531 3.065484 3.850598 3.065495 23 H 4.367004 4.367294 2.942232 3.937365 2.942242 16 17 18 19 20 16 H 0.000000 17 O 3.241719 0.000000 18 O 2.081970 2.295839 0.000000 19 C 3.209027 1.424426 1.424436 0.000000 20 H 4.091980 4.656031 5.233825 5.547334 0.000000 21 H 3.170549 5.233914 4.656231 5.547478 2.488779 22 H 3.850635 2.072082 2.072087 1.097997 6.499476 23 H 3.937376 2.073827 2.073837 1.098669 5.836294 21 22 23 21 H 0.000000 22 H 6.499642 0.000000 23 H 5.836405 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792257 0.779255 1.416602 2 6 0 1.194145 1.364536 0.078125 3 6 0 1.193915 -1.364520 0.078355 4 6 0 0.792331 -0.778923 1.416788 5 1 0 1.507307 1.142206 2.167948 6 1 0 -0.181213 1.183705 1.714925 7 1 0 1.507690 -1.141615 2.167969 8 1 0 -0.181001 -1.183377 1.715565 9 6 0 2.109701 0.703733 -0.726717 10 6 0 2.109577 -0.704022 -0.726609 11 1 0 1.088430 -2.444690 -0.012078 12 1 0 1.088851 2.444707 -0.012532 13 6 0 -0.758510 -0.694692 -0.970919 14 1 0 -0.506249 -1.344771 -1.792060 15 6 0 -0.758504 0.694529 -0.971070 16 1 0 -0.506201 1.344457 -1.792318 17 8 0 -1.815883 -1.147923 -0.185607 18 8 0 -1.815882 1.147916 -0.185861 19 6 0 -2.404054 0.000058 0.418698 20 1 0 2.649188 -1.244640 -1.501817 21 1 0 2.649433 1.244138 -1.501988 22 1 0 -3.487477 0.000039 0.240395 23 1 0 -2.199791 0.000174 1.498212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100588 1.0127506 0.9486915 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.497149164026 1.472577637592 2.676989148325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.497149164026 1.472577637592 2.676989148325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.497149164026 1.472577637592 2.676989148325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.497149164026 1.472577637592 2.676989148325 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256606868017 2.578600142415 0.147635337385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256606868017 2.578600142415 0.147635337385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256606868017 2.578600142415 0.147635337385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256606868017 2.578600142415 0.147635337385 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256172565635 -2.578568187778 0.148069090374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256172565635 -2.578568187778 0.148069090374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256172565635 -2.578568187778 0.148069090374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256172565635 -2.578568187778 0.148069090374 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497289492383 -1.471951951858 2.677342110196 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497289492383 -1.471951951858 2.677342110196 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497289492383 -1.471951951858 2.677342110196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497289492383 -1.471951951858 2.677342110196 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.848397334707 2.158455672767 4.096827839881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.848397334707 2.158455672767 4.096827839881 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.342442590020 2.236878069024 3.240739416627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.342442590020 2.236878069024 3.240739416627 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.849120409507 -2.157339600269 4.096866857478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.849120409507 -2.157339600269 4.096866857478 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.342042757195 -2.236259272616 3.241947157521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.342042757195 -2.236259272616 3.241947157521 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.986757272628 1.329862150685 -1.373296375020 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.986757272628 1.329862150685 -1.373296375020 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.986757272628 1.329862150685 -1.373296375020 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.986757272628 1.329862150685 -1.373296375020 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986523055774 -1.330408546717 -1.373092284032 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 3.986523055774 -1.330408546717 -1.373092284032 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 3.986523055774 -1.330408546717 -1.373092284032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986523055774 -1.330408546717 -1.373092284032 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056834181836 -4.619794236385 -0.022824965076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.056834181836 -4.619794236385 -0.022824965076 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057629761432 4.619827457620 -0.023682147727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057629761432 4.619827457620 -0.023682147727 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.433377071761 -1.312778191149 -1.834770228186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.433377071761 -1.312778191149 -1.834770228186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.433377071761 -1.312778191149 -1.834770228186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.433377071761 -1.312778191149 -1.834770228186 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.956671684268 -2.541248294709 -3.386501716231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.956671684268 -2.541248294709 -3.386501716231 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.433364383956 1.312468947366 -1.835055932015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.433364383956 1.312468947366 -1.835055932015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.433364383956 1.312468947366 -1.835055932015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.433364383956 1.312468947366 -1.835055932015 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.956581262502 2.540655912682 -3.386990414309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.956581262502 2.540655912682 -3.386990414309 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.431520659022 -2.169259430801 -0.350746696392 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 O17 Shell 50 SP 3 bf 138 - 141 -3.431520659022 -2.169259430801 -0.350746696392 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 O17 Shell 51 SP 1 bf 142 - 145 -3.431520659022 -2.169259430801 -0.350746696392 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.431520659022 -2.169259430801 -0.350746696392 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.431519782959 2.169247448138 -0.351226074322 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 O18 Shell 54 SP 3 bf 153 - 156 -3.431519782959 2.169247448138 -0.351226074322 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 O18 Shell 55 SP 1 bf 157 - 160 -3.431519782959 2.169247448138 -0.351226074322 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.431519782959 2.169247448138 -0.351226074322 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.543004489463 0.000109068695 0.791225351183 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 C19 Shell 58 SP 3 bf 168 - 171 -4.543004489463 0.000109068695 0.791225351183 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 C19 Shell 59 SP 1 bf 172 - 175 -4.543004489463 0.000109068695 0.791225351183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.543004489463 0.000109068695 0.791225351183 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 5.006240586813 -2.352029637184 -2.838022010514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 5.006240586813 -2.352029637184 -2.838022010514 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.006703343228 2.351080805057 -2.838346142554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.006703343228 2.351080805057 -2.838346142554 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590376760680 0.000074354707 0.454281045183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590376760680 0.000074354707 0.454281045183 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.157001866713 0.000328215102 2.831209936176 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.157001866713 0.000328215102 2.831209936176 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 650.5346649360 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_2\TS_exo\aoz15_TS_exo_B3LYP_level.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) = -500.488668995 A.U. after 1 cycles NFock= 1 Conv=0.26D-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. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-13 9.65D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 408 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 -1.01320 -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 -0.44104 -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 0.11233 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 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 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 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 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 -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 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 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 2 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 3 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 4 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 5 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 6 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 7 3PX -0.00008 -0.00009 -0.00001 -0.00054 -0.00141 8 3PY 0.00020 0.00001 0.00001 -0.00019 -0.00084 9 3PZ 0.00045 -0.00008 -0.00041 -0.00027 -0.00057 10 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 11 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 14 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 15 4YZ -0.00001 0.00001 -0.00001 -0.00004 0.00003 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 22 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 23 3PY -0.00049 0.00002 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00082 0.00080 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 39 3PZ -0.00009 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 52 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 53 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 54 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 61 5 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 62 2S -0.00012 0.00001 0.00012 0.00049 0.00083 63 6 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 64 2S -0.00040 -0.00020 0.00010 -0.00027 -0.00023 65 7 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 66 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 67 8 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 68 2S 0.00018 -0.00041 0.00010 -0.00027 0.00023 69 9 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 70 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 71 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 72 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 73 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 74 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 75 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 76 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 77 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 78 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 79 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 80 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 81 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 82 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 83 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 85 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 86 2PX 0.00000 0.00000 0.00002 0.00007 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-0.00024 -0.00010 107 2PZ -0.00011 0.00017 0.00002 0.00061 -0.00067 108 3S 0.00119 -0.00192 0.00089 -0.00721 0.01897 109 3PX -0.00079 0.00077 -0.00066 -0.00005 -0.00024 110 3PY -0.00022 0.00060 0.00057 0.00046 0.00480 111 3PZ 0.00075 -0.00061 0.00080 -0.00081 0.00264 112 4XX -0.00008 0.00009 0.00007 -0.00641 0.00610 113 4YY -0.00014 0.00005 -0.00003 -0.00646 0.00588 114 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 115 4XY -0.00001 0.00008 -0.00004 0.00009 0.00002 116 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 117 4YZ 0.00000 -0.00007 0.00000 0.00007 -0.00001 118 14 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 119 2S 0.00009 0.00008 0.00039 0.00140 -0.00070 120 15 C 1S 0.00001 0.00000 -0.00012 0.70011 0.70429 121 2S 0.00025 0.00018 -0.00038 0.03450 0.03570 122 2PX -0.00025 -0.00007 -0.00006 -0.00041 -0.00036 123 2PY 0.00013 0.00008 0.00014 0.00024 -0.00010 124 2PZ 0.00020 0.00006 0.00002 0.00060 0.00067 125 3S -0.00215 -0.00069 0.00089 -0.00711 -0.01901 126 3PX 0.00110 0.00008 -0.00066 -0.00005 0.00024 127 3PY -0.00056 -0.00032 -0.00057 -0.00049 0.00480 128 3PZ -0.00097 0.00002 0.00080 -0.00079 -0.00265 129 4XX 0.00012 0.00002 0.00007 -0.00637 -0.00613 130 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 131 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 132 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 133 4XZ -0.00007 -0.00002 -0.00018 -0.00019 -0.00019 134 4YZ 0.00005 0.00005 0.00000 -0.00007 -0.00001 135 16 H 1S 0.00007 0.00009 0.00006 -0.00026 -0.00012 136 2S -0.00002 0.00012 0.00039 0.00139 0.00070 137 17 O 1S -0.41749 0.90064 -0.00007 -0.00003 0.00014 138 2S -0.01076 0.02337 0.00001 0.00009 0.00035 139 2PX -0.00011 0.00024 0.00009 -0.00008 0.00006 140 2PY -0.00039 0.00079 0.00000 0.00004 0.00003 141 2PZ 0.00006 -0.00008 -0.00006 0.00006 -0.00002 142 3S -0.00572 0.01189 0.00114 0.00001 -0.00352 143 3PX -0.00025 0.00028 -0.00053 0.00028 -0.00045 144 3PY -0.00007 0.00038 -0.00039 -0.00072 -0.00031 145 3PZ 0.00007 -0.00014 0.00039 -0.00014 -0.00008 146 4XX 0.00348 -0.00745 -0.00010 -0.00015 0.00038 147 4YY 0.00346 -0.00755 -0.00050 -0.00004 0.00038 148 4ZZ 0.00348 -0.00746 -0.00002 -0.00008 0.00034 149 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 150 4XZ 0.00000 0.00005 0.00020 0.00032 -0.00037 151 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 152 18 O 1S 0.90064 0.41750 -0.00007 -0.00003 -0.00014 153 2S 0.02332 0.01088 0.00001 0.00009 -0.00035 154 2PX 0.00024 0.00011 0.00009 -0.00008 -0.00006 155 2PY -0.00081 -0.00035 0.00000 -0.00004 0.00003 156 2PZ -0.00009 -0.00002 -0.00006 0.00006 0.00002 157 3S 0.01205 0.00538 0.00114 -0.00001 0.00352 158 3PX 0.00037 0.00005 -0.00053 0.00028 0.00045 159 3PY -0.00030 -0.00025 0.00039 0.00072 -0.00031 160 3PZ -0.00014 -0.00006 0.00039 -0.00014 0.00008 161 4XX -0.00747 -0.00344 -0.00010 -0.00015 -0.00038 162 4YY -0.00752 -0.00353 -0.00050 -0.00004 -0.00038 163 4ZZ -0.00747 -0.00344 -0.00002 -0.00008 -0.00034 164 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 165 4XZ 0.00003 0.00004 0.00020 0.00032 0.00038 166 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 167 19 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 168 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 169 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 170 2PY 0.00040 -0.00015 0.00000 0.00000 -0.00008 171 2PZ -0.00007 -0.00019 -0.00067 -0.00010 0.00000 172 3S -0.00098 -0.00268 -0.01350 0.00274 0.00001 173 3PX -0.00015 -0.00040 -0.00060 0.00136 0.00000 174 3PY -0.00107 0.00039 0.00000 0.00000 -0.00025 175 3PZ 0.00020 0.00055 -0.00001 -0.00099 0.00000 176 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 177 4YY 0.00013 0.00036 -0.00875 0.00003 0.00000 178 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 179 4XY 0.00012 -0.00005 0.00000 0.00000 0.00002 180 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 181 4YZ -0.00016 0.00006 0.00000 0.00000 -0.00003 182 20 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 183 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 184 21 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 185 2S -0.00009 0.00005 0.00012 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0.000523 17 O 0.000320 -0.000388 -0.010799 -0.004492 -0.000028 0.000124 18 O -0.004502 -0.010794 -0.000389 0.000321 0.000029 0.013086 19 C -0.000449 0.000260 0.000260 -0.000448 -0.000014 -0.000292 20 H -0.000156 0.006077 -0.052128 0.005698 -0.000001 0.000017 21 H 0.005698 -0.052126 0.006077 -0.000156 -0.000050 -0.000199 22 H 0.000065 -0.000074 -0.000074 0.000066 -0.000002 0.000259 23 H 0.000523 0.000715 0.000715 0.000521 0.000088 -0.001806 7 8 9 10 11 12 1 C -0.034060 -0.027677 -0.023519 -0.031232 0.005215 -0.051200 2 C 0.002383 0.001390 0.553435 -0.043943 0.000137 0.361913 3 C -0.039438 -0.033811 -0.043944 0.553402 0.361914 0.000137 4 C 0.375820 0.352751 -0.031229 -0.023518 -0.051199 0.005215 5 H -0.012447 0.004404 -0.005860 0.001687 -0.000112 -0.000657 6 H 0.004406 -0.012412 0.003492 0.001074 -0.000156 -0.000665 7 H 0.602093 -0.042566 0.001689 -0.005866 -0.000655 -0.000112 8 H -0.042566 0.605941 0.001073 0.003494 -0.000667 -0.000156 9 C 0.001689 0.001073 4.906197 0.509927 0.007379 -0.042415 10 C -0.005866 0.003494 0.509927 4.906265 -0.042416 0.007379 11 H -0.000655 -0.000667 0.007379 -0.042416 0.613631 -0.000004 12 H -0.000112 -0.000156 -0.042415 0.007379 -0.000004 0.613634 13 C 0.002065 -0.010500 -0.022830 -0.016903 -0.008905 0.001099 14 H -0.000059 0.000522 0.002106 -0.004215 -0.000381 -0.000034 15 C 0.000341 0.000554 -0.016885 -0.022839 0.001100 -0.008900 16 H 0.000003 -0.000050 -0.004214 0.002107 -0.000034 -0.000379 17 O 0.000029 0.013072 0.000474 0.000580 0.000524 -0.000011 18 O -0.000028 0.000123 0.000580 0.000474 -0.000011 0.000523 19 C -0.000014 -0.000291 -0.000126 -0.000126 -0.000038 -0.000038 20 H -0.000050 -0.000199 -0.051750 0.367131 -0.007994 -0.000145 21 H -0.000001 0.000017 0.367130 -0.051752 -0.000145 -0.007995 22 H -0.000002 0.000259 0.000006 0.000006 0.000000 0.000000 23 H 0.000088 -0.001802 -0.000062 -0.000062 0.000009 0.000009 13 14 15 16 17 18 1 C -0.014419 0.000286 -0.004115 0.000460 0.000320 -0.004502 2 C -0.006325 0.001041 0.109649 -0.018621 -0.000388 -0.010794 3 C 0.109666 -0.018631 -0.006324 0.001041 -0.010799 -0.000389 4 C -0.004126 0.000462 -0.014423 0.000286 -0.004492 0.000321 5 H 0.000341 0.000003 0.002064 -0.000059 -0.000028 0.000029 6 H 0.000553 -0.000050 -0.010514 0.000523 0.000124 0.013086 7 H 0.002065 -0.000059 0.000341 0.000003 0.000029 -0.000028 8 H -0.010500 0.000522 0.000554 -0.000050 0.013072 0.000123 9 C -0.022830 0.002106 -0.016885 -0.004214 0.000474 0.000580 10 C -0.016903 -0.004215 -0.022839 0.002107 0.000580 0.000474 11 H -0.008905 -0.000381 0.001100 -0.000034 0.000524 -0.000011 12 H 0.001099 -0.000034 -0.008900 -0.000379 -0.000011 0.000523 13 C 4.923714 0.381034 0.490222 -0.042178 0.230647 -0.039178 14 H 0.381034 0.540700 -0.042178 -0.000192 -0.036732 0.002500 15 C 0.490222 -0.042178 4.923717 0.381031 -0.039177 0.230651 16 H -0.042178 -0.000192 0.381031 0.540690 0.002500 -0.036732 17 O 0.230647 -0.036732 -0.039177 0.002500 8.190572 -0.042486 18 O -0.039178 0.002500 0.230651 -0.036732 -0.042486 8.190558 19 C -0.058176 0.005649 -0.058174 0.005649 0.255656 0.255653 20 H 0.000631 0.000298 -0.000074 0.000020 -0.000014 0.000001 21 H -0.000074 0.000020 0.000631 0.000298 0.000001 -0.000014 22 H 0.003982 0.000081 0.003983 0.000081 -0.035470 -0.035469 23 H 0.004888 -0.000394 0.004888 -0.000394 -0.050949 -0.050948 19 20 21 22 23 1 C -0.000449 -0.000156 0.005698 0.000065 0.000523 2 C 0.000260 0.006077 -0.052126 -0.000074 0.000715 3 C 0.000260 -0.052128 0.006077 -0.000074 0.000715 4 C -0.000448 0.005698 -0.000156 0.000066 0.000521 5 H -0.000014 -0.000001 -0.000050 -0.000002 0.000088 6 H -0.000292 0.000017 -0.000199 0.000259 -0.001806 7 H -0.000014 -0.000050 -0.000001 -0.000002 0.000088 8 H -0.000291 -0.000199 0.000017 0.000259 -0.001802 9 C -0.000126 -0.051750 0.367130 0.000006 -0.000062 10 C -0.000126 0.367131 -0.051752 0.000006 -0.000062 11 H -0.000038 -0.007994 -0.000145 0.000000 0.000009 12 H -0.000038 -0.000145 -0.007995 0.000000 0.000009 13 C -0.058176 0.000631 -0.000074 0.003982 0.004888 14 H 0.005649 0.000298 0.000020 0.000081 -0.000394 15 C -0.058174 -0.000074 0.000631 0.003983 0.004888 16 H 0.005649 0.000020 0.000298 0.000081 -0.000394 17 O 0.255656 -0.000014 0.000001 -0.035470 -0.050949 18 O 0.255653 0.000001 -0.000014 -0.035469 -0.050948 19 C 4.669069 0.000000 0.000000 0.366228 0.360619 20 H 0.000000 0.624218 -0.007408 0.000000 0.000000 21 H 0.000000 -0.007408 0.624219 0.000000 0.000000 22 H 0.366228 0.000000 0.000000 0.618289 -0.072752 23 H 0.360619 0.000000 0.000000 -0.072752 0.665552 Mulliken charges: 1 1 C -0.285534 2 C -0.149465 3 C -0.149478 4 C -0.285516 5 H 0.146375 6 H 0.146546 7 H 0.146382 8 H 0.146531 9 C -0.110654 10 C -0.110653 11 H 0.122808 12 H 0.122802 13 C 0.074772 14 H 0.168165 15 C 0.074773 16 H 0.168163 17 O -0.473953 18 O -0.473950 19 C 0.199143 20 H 0.115826 21 H 0.115828 22 H 0.150537 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007386 2 C -0.026663 3 C -0.026669 4 C 0.007397 9 C 0.005174 10 C 0.005174 13 C 0.242937 15 C 0.242937 17 O -0.473953 18 O -0.473950 19 C 0.490232 APT charges: 1 1 C 0.068938 2 C 0.123490 3 C 0.123539 4 C 0.068950 5 H -0.041896 6 H -0.021292 7 H -0.041897 8 H -0.021304 9 C -0.099144 10 C -0.099232 11 H -0.027086 12 H -0.027094 13 C 0.345729 14 H 0.008168 15 C 0.345744 16 H 0.008173 17 O -0.678474 18 O -0.678531 19 C 0.788420 20 H 0.001912 21 H 0.001912 22 H -0.078335 23 H -0.070690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005750 2 C 0.096396 3 C 0.096453 4 C 0.005749 9 C -0.097232 10 C -0.097320 13 C 0.353897 15 C 0.353917 17 O -0.678474 18 O -0.678531 19 C 0.639395 Electronic spatial extent (au): = 1462.8671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3308 YYY= -0.0013 ZZZ= -4.5902 XYY= 4.5857 XXY= 0.0012 XXZ= 2.3237 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3331 YYYY= -454.0201 ZZZZ= -400.8118 XXXY= -0.0009 XXXZ= -25.2470 YYYX= 0.0021 YYYZ= 0.0011 ZZZX= 1.4229 ZZZY= -0.0019 XXYY= -270.3036 XXZZ= -230.4583 YYZZ= -137.0172 XXYZ= 0.0019 YYXZ= -2.4753 ZZXY= 0.0008 N-N= 6.505346649360D+02 E-N=-2.466037828345D+03 KE= 4.958567407199D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026285 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721684 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756536 20 O -0.603989 1.457204 21 O -0.584676 1.408521 22 O -0.532375 1.336078 23 O -0.511541 1.178826 24 O -0.494177 0.996031 25 O -0.470196 1.352491 26 O -0.446711 1.573917 27 O -0.443553 1.143015 28 O -0.441043 1.573771 29 O -0.405580 1.357446 30 O -0.397903 1.212974 31 O -0.389635 1.719112 32 O -0.384147 1.292314 33 O -0.373291 1.575184 34 O -0.355257 2.366508 35 O -0.348819 1.413675 36 O -0.328580 1.796954 37 O -0.319425 1.470148 38 O -0.317079 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940080 45 V 0.112325 0.984510 46 V 0.119134 1.770348 47 V 0.122467 1.842680 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535419 51 V 0.145257 1.041201 52 V 0.163943 1.653373 53 V 0.171442 1.388377 54 V 0.177647 1.367806 55 V 0.192701 1.270980 56 V 0.197772 2.353382 57 V 0.203001 1.219662 58 V 0.228887 1.314369 59 V 0.236117 1.143583 60 V 0.242721 1.412673 61 V 0.249115 1.439825 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752302 65 V 0.370134 2.525639 66 V 0.432158 1.929584 67 V 0.473980 1.814295 68 V 0.477971 1.842658 69 V 0.491401 1.616041 70 V 0.508307 2.036382 71 V 0.523167 2.095524 72 V 0.546532 2.522558 73 V 0.547871 1.755758 74 V 0.548668 2.108106 75 V 0.568906 2.371578 76 V 0.579344 2.171918 77 V 0.607434 2.323823 78 V 0.613354 1.950981 79 V 0.618226 1.942447 80 V 0.636305 2.358905 81 V 0.663089 2.521670 82 V 0.678634 2.532042 83 V 0.712831 2.399498 84 V 0.722927 2.418489 85 V 0.740942 2.512550 86 V 0.751900 2.579570 87 V 0.775363 2.174637 88 V 0.795747 2.393705 89 V 0.798773 2.614823 90 V 0.810710 2.532999 91 V 0.828473 2.500810 92 V 0.842109 2.285808 93 V 0.854432 2.766060 94 V 0.864505 2.706409 95 V 0.880606 2.597071 96 V 0.884448 2.489262 97 V 0.885198 2.710956 98 V 0.887089 2.868308 99 V 0.898056 2.577240 100 V 0.913855 2.700557 101 V 0.937166 2.656040 102 V 0.940303 2.589412 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336362 106 V 1.022949 2.836206 107 V 1.027250 2.464873 108 V 1.092088 3.076119 109 V 1.099205 2.654199 110 V 1.114141 2.823569 111 V 1.149206 2.616011 112 V 1.151873 2.999895 113 V 1.189464 2.470872 114 V 1.204054 2.548157 115 V 1.251269 2.394757 116 V 1.264388 2.522642 117 V 1.367263 2.620160 118 V 1.370459 2.851767 119 V 1.398333 2.557557 120 V 1.427040 2.655130 121 V 1.432162 2.569740 122 V 1.438599 2.643850 123 V 1.475739 2.604534 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585295 2.729113 127 V 1.639988 2.848133 128 V 1.661093 2.867848 129 V 1.720443 2.847307 130 V 1.723417 2.956484 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223054 136 V 1.885342 3.369065 137 V 1.908422 3.243952 138 V 1.935619 3.247706 139 V 1.958247 3.419423 140 V 1.976522 3.549610 141 V 1.978381 3.699109 142 V 1.981014 3.551967 143 V 2.000535 3.502416 144 V 2.019367 3.666485 145 V 2.041608 3.521296 146 V 2.088900 3.490912 147 V 2.120237 3.689761 148 V 2.140826 3.517951 149 V 2.160191 3.640546 150 V 2.230129 3.505999 151 V 2.254877 3.549651 152 V 2.262026 3.557636 153 V 2.279913 3.600190 154 V 2.291932 3.680231 155 V 2.309613 3.817483 156 V 2.318551 3.601920 157 V 2.371170 3.779160 158 V 2.401508 3.844966 159 V 2.434357 3.875080 160 V 2.448088 3.771406 161 V 2.451442 3.854182 162 V 2.484078 3.927508 163 V 2.522247 3.909233 164 V 2.545380 4.007361 165 V 2.598900 4.362537 166 V 2.627405 4.427868 167 V 2.645181 4.262201 168 V 2.675687 4.223222 169 V 2.692959 4.304454 170 V 2.694419 4.369061 171 V 2.736158 4.291617 172 V 2.765919 4.303031 173 V 2.803898 4.577675 174 V 2.866864 4.485887 175 V 2.879953 4.651924 176 V 2.944565 4.768118 177 V 3.105761 4.916555 178 V 3.131190 4.838727 179 V 4.006224 10.862468 180 V 4.105776 10.794560 181 V 4.127666 10.147715 182 V 4.252022 10.394607 183 V 4.268090 10.250240 184 V 4.362068 10.479361 185 V 4.370178 10.258844 186 V 4.448583 10.340598 187 V 4.489349 10.367748 188 V 4.649655 10.705343 189 V 4.874519 11.552616 Total kinetic energy from orbitals= 4.958567407199D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 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 --- -528.8173 -6.6246 -0.0006 -0.0005 0.0003 1.1266 Low frequencies --- 12.4688 98.5325 123.3513 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5964234 5.1133334 9.0041079 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 -- -528.8172 98.5277 123.3478 Red. masses -- 6.9481 4.2689 2.4726 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 0.01 0.00 -0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 4 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 5 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.06 0.01 -0.02 6 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 7 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.02 8 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 9 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 10 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.01 0.00 -0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 13 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 14 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 15 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 16 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 20 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 21 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 4 5 6 A A A Frequencies -- 135.1427 173.0630 200.1018 Red. masses -- 4.5152 4.0359 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4420 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 4 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 5 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 6 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 7 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 8 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 9 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 10 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 13 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 14 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 15 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 16 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 17 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 18 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 19 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 20 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 21 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2570 278.3718 369.6626 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2551 0.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 6 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 7 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 8 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 9 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 10 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 14 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 15 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 18 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 21 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8235 539.4779 592.9145 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5668 0.8388 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 4 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 5 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 6 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 7 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 8 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 9 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 10 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 13 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 14 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 15 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 16 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 17 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 18 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 21 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3962 745.7561 Red. masses -- 5.4318 1.2350 5.6444 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5967 1.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 5 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 6 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 7 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 8 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 9 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 10 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 14 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 15 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 16 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 17 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 18 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 19 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 20 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 21 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8977 811.9929 834.9236 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7271 0.0033 19.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 2 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 5 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 6 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 7 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 8 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 9 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 10 6 0.03 0.00 0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 11 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 12 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 13 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 14 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 15 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 16 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 17 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 18 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 19 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 20 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 21 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 23 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1797 855.6479 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 2 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 5 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 6 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 7 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 8 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 9 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 10 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 11 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 12 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 13 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 14 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 16 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 21 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8030 948.6815 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6117 48.4204 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 2 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 0.02 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 5 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 6 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 7 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 8 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 9 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 10 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 11 1 0.05 0.11 0.26 0.06 0.02 0.08 0.50 -0.07 0.15 12 1 -0.05 0.11 -0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 13 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 14 1 -0.01 0.10 -0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 15 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 16 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 17 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 18 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 19 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 20 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.19 21 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.25 -0.10 -0.20 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4949 1007.0792 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9715 19.6787 7.3887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 2 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 5 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 6 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 7 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 8 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 9 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 10 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 11 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 13 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 14 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 15 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 16 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 17 8 0.00 0.02 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 18 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 21 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 22 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2363 1053.6334 1071.1444 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9462 96.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 2 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 3 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 4 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 5 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 6 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 7 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 8 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 9 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 10 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 11 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 12 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 13 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 14 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 15 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 16 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 17 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 18 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 19 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 20 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 21 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 22 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 23 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3079 1111.4541 1158.1973 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 5 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 6 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 7 1 0.05 0.01 -0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 8 1 0.01 -0.05 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 9 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 10 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 11 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 12 1 0.04 0.03 0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 13 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 14 1 -0.58 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 15 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 16 1 0.58 0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 17 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 18 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 19 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 20 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 21 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 22 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 23 1 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5438 1184.7842 1206.1954 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0190 0.0017 208.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 2 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 4 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 5 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 6 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 7 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 8 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 9 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 10 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 11 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 12 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 13 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 14 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 15 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 16 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 17 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 18 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 19 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 20 1 0.17 0.38 -0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 21 1 0.17 -0.38 -0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 22 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 23 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.1330 1236.3043 1298.8963 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3021 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 2 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 5 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 6 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 7 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 8 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 11 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 14 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 15 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 16 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 17 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 18 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 21 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2837 1318.7119 1371.3560 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 2 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 5 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 6 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 7 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 8 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 9 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 10 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 11 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 13 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 14 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 15 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 16 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 17 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 21 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 22 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4387 1453.8211 1464.5513 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0487 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 2 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 5 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 6 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 7 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 8 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 9 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 10 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 11 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 14 1 0.01 0.00 0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 15 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 16 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 17 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.03 18 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 19 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 0.12 0.00 20 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 0.01 -0.01 21 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 0.01 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.64 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8113 1521.1472 1540.2828 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8110 IR Inten -- 17.0261 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 4 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 5 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 6 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 7 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 8 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 9 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 10 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 13 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 14 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 15 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 16 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.20 0.23 -0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 21 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 22 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5856 1583.0471 1601.7126 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2861 1.6183 5.5133 IR Inten -- 8.0769 7.1232 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 4 6 0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 1 -0.28 0.09 0.22 -0.04 0.03 0.03 0.11 -0.07 -0.09 6 1 0.14 0.07 0.37 0.03 0.04 0.03 -0.04 -0.01 -0.23 7 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 -0.11 -0.06 0.09 8 1 0.14 -0.07 0.37 0.03 -0.04 0.03 0.04 -0.01 0.23 9 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 10 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 13 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 15 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 21 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 0.04 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4176 3020.9070 3036.3403 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5770 106.6257 72.4743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 5 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 6 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 7 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 8 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2197 3069.1113 3087.3793 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5340 7.6582 35.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 5 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 6 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 7 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 8 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4890 3159.2503 3171.8835 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9198 5.7972 49.5597 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 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 9 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 10 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 21 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8076 3290.9070 3307.6456 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7685 0.0857 1.5879 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 0.04 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 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 14 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 15 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861591782.019471902.34785 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.0 (Joules/Mol) 121.69932 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.47 194.44 249.00 287.90 (Kelvin) 351.43 400.51 531.86 730.64 776.19 853.07 856.99 1017.78 1072.98 1126.41 1168.28 1201.27 1208.83 1231.08 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 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 4404.41 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 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= 0.159506 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= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 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 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 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 0.429138D-73 -73.367403 -168.934689 Total V=0 0.689782D+16 15.838712 36.469981 Vib (Bot) 0.908627D-87 -87.041614 -200.420723 Vib (Bot) 1 0.208353D+01 0.318800 0.734065 Vib (Bot) 2 0.165546D+01 0.218918 0.504077 Vib (Bot) 3 0.150654D+01 0.177980 0.409815 Vib (Bot) 4 0.116329D+01 0.065689 0.151255 Vib (Bot) 5 0.996431D+00 -0.001553 -0.003576 Vib (Bot) 6 0.801196D+00 -0.096261 -0.221650 Vib (Bot) 7 0.691257D+00 -0.160360 -0.369243 Vib (Bot) 8 0.492614D+00 -0.307493 -0.708029 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135106 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371706 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146050D+03 2.164501 4.983947 Vib (V=0) 1 0.264269D+01 0.422046 0.971796 Vib (V=0) 2 0.222932D+01 0.348172 0.801695 Vib (V=0) 3 0.208734D+01 0.319594 0.735892 Vib (V=0) 4 0.176620D+01 0.247039 0.568828 Vib (V=0) 5 0.161484D+01 0.208130 0.479237 Vib (V=0) 6 0.144441D+01 0.159691 0.367703 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120190D+01 0.079870 0.183907 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 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 0.640666D+06 5.806632 13.370264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000462 0.000001111 -0.000001369 2 6 0.000003029 -0.000003708 -0.000001432 3 6 -0.000004631 -0.000000509 0.000001136 4 6 0.000000407 0.000000009 0.000003834 5 1 0.000001389 0.000000466 -0.000000315 6 1 -0.000000086 0.000000761 0.000002508 7 1 -0.000001442 -0.000000260 0.000001289 8 1 0.000000879 -0.000000896 -0.000002318 9 6 -0.000003798 0.000001888 0.000004993 10 6 0.000003949 0.000000378 -0.000001797 11 1 0.000001410 -0.000000158 -0.000001234 12 1 -0.000001408 -0.000000324 -0.000001532 13 6 0.000008578 -0.000002553 0.000000718 14 1 0.000000611 -0.000000721 -0.000000690 15 6 -0.000002357 0.000001069 -0.000002435 16 1 0.000001441 -0.000000719 0.000000911 17 8 -0.000001787 -0.000003062 -0.000002553 18 8 -0.000000786 0.000004460 0.000001674 19 6 -0.000003737 0.000001432 0.000000815 20 1 -0.000000504 0.000000301 -0.000000218 21 1 -0.000000706 -0.000000054 -0.000000623 22 1 0.000000310 0.000000559 -0.000000181 23 1 -0.000000299 0.000000530 -0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008578 RMS 0.000002142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004622 RMS 0.000000890 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 --- -0.03189 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 --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R7 D77 D79 D82 1 -0.56541 -0.56535 -0.16959 0.16958 0.14496 D86 D75 D73 R20 D46 1 -0.14494 -0.11839 0.11837 0.11436 -0.11054 Angle between quadratic step and forces= 75.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008988 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 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R4 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37608 0.00000 0.00000 -0.00017 -0.00017 4.37590 R8 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 4.37569 0.00000 0.00000 0.00020 0.00020 4.37589 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R14 4.44080 0.00000 0.00000 0.00036 0.00036 4.44116 R15 4.44128 0.00000 0.00000 -0.00012 -0.00012 4.44116 R16 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R17 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A2 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A3 1.91096 0.00000 0.00000 0.00003 0.00003 1.91100 A4 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A5 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A6 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A7 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A8 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A9 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A10 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A11 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A12 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A13 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A14 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A15 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A16 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A17 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A18 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A22 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A23 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A24 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 2.15558 0.00000 0.00000 0.00010 0.00010 2.15568 A27 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A28 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A29 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A30 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A31 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A34 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A35 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A36 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A37 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A41 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A42 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86545 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05555 0.00000 0.00000 -0.00002 -0.00002 1.05553 A54 1.82385 0.00000 0.00000 0.00013 0.00013 1.82398 A55 1.82401 0.00000 0.00000 -0.00003 -0.00003 1.82398 D1 -0.56900 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D2 3.01217 0.00000 0.00000 -0.00016 -0.00016 3.01200 D3 1.22232 0.00000 0.00000 -0.00013 -0.00013 1.22219 D4 1.53621 0.00000 0.00000 -0.00024 -0.00024 1.53598 D5 -1.16581 0.00000 0.00000 -0.00019 -0.00019 -1.16600 D6 -2.95565 0.00000 0.00000 -0.00016 -0.00016 -2.95581 D7 -2.74980 0.00000 0.00000 -0.00023 -0.00023 -2.75003 D8 0.83137 0.00000 0.00000 -0.00019 -0.00019 0.83118 D9 -0.95848 0.00000 0.00000 -0.00016 -0.00016 -0.95864 D10 -0.00027 0.00000 0.00000 0.00026 0.00026 0.00000 D11 2.08887 0.00000 0.00000 0.00031 0.00031 2.08918 D12 -2.16030 0.00000 0.00000 0.00031 0.00031 -2.16000 D13 -2.08950 0.00000 0.00000 0.00031 0.00031 -2.08919 D14 -0.00036 0.00000 0.00000 0.00035 0.00035 0.00000 D15 2.03365 0.00000 0.00000 0.00036 0.00036 2.03401 D16 2.15967 0.00000 0.00000 0.00031 0.00031 2.15999 D17 -2.03437 0.00000 0.00000 0.00036 0.00036 -2.03402 D18 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D19 1.77150 0.00000 0.00000 -0.00026 -0.00026 1.77124 D20 -0.42002 0.00000 0.00000 -0.00030 -0.00030 -0.42031 D21 -2.49194 0.00000 0.00000 -0.00029 -0.00029 -2.49223 D22 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D23 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D24 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99630 D25 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09753 D26 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D27 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D28 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D29 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D30 0.90147 0.00000 0.00000 0.00008 0.00008 0.90154 D31 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D32 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D33 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D34 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D35 0.87098 0.00000 0.00000 0.00004 0.00004 0.87102 D36 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D37 0.56942 0.00000 0.00000 -0.00021 -0.00021 0.56921 D38 -1.53574 0.00000 0.00000 -0.00023 -0.00023 -1.53597 D39 2.75026 0.00000 0.00000 -0.00022 -0.00022 2.75004 D40 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D41 1.16614 0.00000 0.00000 -0.00014 -0.00014 1.16600 D42 -0.83104 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D43 -1.22207 0.00000 0.00000 -0.00011 -0.00011 -1.22219 D44 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D45 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D46 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D47 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D48 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D49 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09754 D50 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D51 -1.75991 0.00000 0.00000 -0.00001 -0.00001 -1.75993 D52 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D53 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D54 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D55 1.25620 0.00000 0.00000 0.00002 0.00002 1.25621 D56 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D57 -3.02081 0.00000 0.00000 0.00001 0.00001 -3.02080 D58 -0.87107 0.00000 0.00000 0.00004 0.00004 -0.87103 D59 -3.11380 0.00000 0.00000 0.00004 0.00004 -3.11376 D60 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D61 0.42048 0.00000 0.00000 -0.00016 -0.00016 0.42032 D62 -1.77111 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D63 2.49239 0.00000 0.00000 -0.00015 -0.00015 2.49224 D64 0.45426 0.00000 0.00000 0.00016 0.00016 0.45443 D65 -1.26804 0.00000 0.00000 0.00027 0.00027 -1.26777 D66 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D67 1.26758 0.00000 0.00000 0.00019 0.00019 1.26777 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D70 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 1.76581 0.00000 0.00000 -0.00003 -0.00003 1.76578 D74 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D75 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76579 D76 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D77 2.50761 0.00000 0.00000 0.00003 0.00003 2.50764 D78 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D79 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D80 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D81 1.91004 0.00000 0.00000 -0.00004 -0.00004 1.91001 D82 -2.69573 0.00000 0.00000 -0.00007 -0.00007 -2.69579 D83 -0.09889 0.00000 0.00000 -0.00004 -0.00004 -0.09893 D84 -1.91000 0.00000 0.00000 0.00000 0.00000 -1.91001 D85 0.09890 0.00000 0.00000 0.00003 0.00003 0.09892 D86 2.69579 0.00000 0.00000 0.00001 0.00001 2.69580 D87 0.15833 0.00000 0.00000 0.00006 0.00006 0.15839 D88 2.24086 0.00000 0.00000 0.00006 0.00006 2.24092 D89 -1.92726 0.00000 0.00000 0.00006 0.00006 -1.92720 D90 -0.15834 0.00000 0.00000 -0.00005 -0.00005 -0.15839 D91 -2.24086 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D92 1.92726 0.00000 0.00000 -0.00005 -0.00005 1.92720 D93 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D94 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D95 -0.48231 0.00000 0.00000 0.00000 0.00000 -0.48232 D96 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D97 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D98 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.379631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3157 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3866 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3155 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,23) 2.35 -DE/DX = 0.0 ! ! R15 R(8,23) 2.3502 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4078 -DE/DX = 0.0 ! ! R17 R(9,21) 1.0883 -DE/DX = 0.0 ! ! R18 R(10,20) 1.0883 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3892 -DE/DX = 0.0 ! ! R21 R(13,17) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R23 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(19,22) 1.098 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7299 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.6878 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.49 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2795 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.6655 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6688 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.2529 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.5329 -DE/DX = 0.0 ! ! A9 A(1,2,15) 93.7166 -DE/DX = 0.0 ! ! A10 A(9,2,12) 119.2216 -DE/DX = 0.0 ! ! A11 A(9,2,15) 98.9687 -DE/DX = 0.0 ! ! A12 A(12,2,15) 99.6557 -DE/DX = 0.0 ! ! A13 A(4,3,10) 120.2487 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.5325 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.7274 -DE/DX = 0.0 ! ! A16 A(10,3,11) 119.2228 -DE/DX = 0.0 ! ! A17 A(10,3,13) 98.972 -DE/DX = 0.0 ! ! A18 A(11,3,13) 99.6492 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7311 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.2789 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.6644 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.6833 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.494 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6695 -DE/DX = 0.0 ! ! A25 A(1,6,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(4,8,23) 123.5054 -DE/DX = 0.0 ! ! A27 A(2,9,10) 118.4544 -DE/DX = 0.0 ! ! A28 A(2,9,21) 120.2855 -DE/DX = 0.0 ! ! A29 A(10,9,21) 119.7792 -DE/DX = 0.0 ! ! A30 A(3,10,9) 118.4535 -DE/DX = 0.0 ! ! A31 A(3,10,20) 120.2863 -DE/DX = 0.0 ! ! A32 A(9,10,20) 119.7791 -DE/DX = 0.0 ! ! A33 A(3,13,14) 88.4755 -DE/DX = 0.0 ! ! A34 A(3,13,15) 106.8174 -DE/DX = 0.0 ! ! A35 A(3,13,17) 106.8861 -DE/DX = 0.0 ! ! A36 A(14,13,15) 127.1113 -DE/DX = 0.0 ! ! A37 A(14,13,17) 114.2774 -DE/DX = 0.0 ! ! A38 A(15,13,17) 108.9929 -DE/DX = 0.0 ! ! A39 A(2,15,13) 106.8152 -DE/DX = 0.0 ! ! A40 A(2,15,16) 88.4733 -DE/DX = 0.0 ! ! A41 A(2,15,18) 106.8889 -DE/DX = 0.0 ! ! A42 A(13,15,16) 127.1134 -DE/DX = 0.0 ! ! A43 A(13,15,18) 108.9919 -DE/DX = 0.0 ! ! A44 A(16,15,18) 114.2779 -DE/DX = 0.0 ! ! A45 A(13,17,19) 106.8821 -DE/DX = 0.0 ! ! A46 A(15,18,19) 106.8825 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3905 -DE/DX = 0.0 ! ! A48 A(17,19,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(17,19,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(18,19,22) 109.7872 -DE/DX = 0.0 ! ! A51 A(18,19,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,19,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(6,23,8) 60.4787 -DE/DX = 0.0 ! ! A54 A(6,23,19) 104.4992 -DE/DX = 0.0 ! ! A55 A(8,23,19) 104.5081 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.6012 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 172.5845 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 70.0339 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 88.0186 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -66.7957 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -169.3463 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.5518 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 47.634 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -54.9166 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0153 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.6836 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -123.7763 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.7194 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0206 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5196 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.7402 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5609 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0207 -DE/DX = 0.0 ! ! D19 D(2,1,6,23) 101.4997 -DE/DX = 0.0 ! ! D20 D(4,1,6,23) -24.0652 -DE/DX = 0.0 ! ! D21 D(5,1,6,23) -142.7778 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 34.4275 -DE/DX = 0.0 ! ! D23 D(1,2,9,21) -159.4828 -DE/DX = 0.0 ! ! D24 D(12,2,9,10) -171.6755 -DE/DX = 0.0 ! ! D25 D(12,2,9,21) -5.5858 -DE/DX = 0.0 ! ! D26 D(15,2,9,10) -65.2454 -DE/DX = 0.0 ! ! D27 D(15,2,9,21) 100.8443 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -64.9043 -DE/DX = 0.0 ! ! D29 D(1,2,15,16) 166.5957 -DE/DX = 0.0 ! ! D30 D(1,2,15,18) 51.6502 -DE/DX = 0.0 ! ! D31 D(9,2,15,13) 56.5207 -DE/DX = 0.0 ! ! D32 D(9,2,15,16) -71.9794 -DE/DX = 0.0 ! ! D33 D(9,2,15,18) 173.0751 -DE/DX = 0.0 ! ! D34 D(12,2,15,13) 178.4035 -DE/DX = 0.0 ! ! D35 D(12,2,15,16) 49.9035 -DE/DX = 0.0 ! ! D36 D(12,2,15,18) -65.042 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 32.6252 -DE/DX = 0.0 ! ! D38 D(10,3,4,7) -87.9915 -DE/DX = 0.0 ! ! D39 D(10,3,4,8) 157.5784 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -172.5682 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) 66.815 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) -47.6151 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -70.0195 -DE/DX = 0.0 ! ! D44 D(13,3,4,7) 169.3638 -DE/DX = 0.0 ! ! D45 D(13,3,4,8) 54.9336 -DE/DX = 0.0 ! ! D46 D(4,3,10,9) -34.4335 -DE/DX = 0.0 ! ! D47 D(4,3,10,20) 159.4778 -DE/DX = 0.0 ! ! D48 D(11,3,10,9) 171.678 -DE/DX = 0.0 ! ! D49 D(11,3,10,20) 5.5894 -DE/DX = 0.0 ! ! D50 D(13,3,10,9) 65.2531 -DE/DX = 0.0 ! ! D51 D(13,3,10,20) -100.8356 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -166.6018 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 64.8991 -DE/DX = 0.0 ! ! D54 D(4,3,13,17) -51.6563 -DE/DX = 0.0 ! ! D55 D(10,3,13,14) 71.9747 -DE/DX = 0.0 ! ! D56 D(10,3,13,15) -56.5245 -DE/DX = 0.0 ! ! D57 D(10,3,13,17) -173.0799 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -49.9086 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) -178.4078 -DE/DX = 0.0 ! ! D60 D(11,3,13,17) 65.0369 -DE/DX = 0.0 ! ! D61 D(1,4,8,23) 24.0918 -DE/DX = 0.0 ! ! D62 D(3,4,8,23) -101.477 -DE/DX = 0.0 ! ! D63 D(7,4,8,23) 142.8034 -DE/DX = 0.0 ! ! D64 D(1,6,23,8) 26.0273 -DE/DX = 0.0 ! ! D65 D(1,6,23,19) -72.6533 -DE/DX = 0.0 ! ! D66 D(4,8,23,6) -26.0384 -DE/DX = 0.0 ! ! D67 D(4,8,23,19) 72.6271 -DE/DX = 0.0 ! ! D68 D(2,9,10,3) -0.001 -DE/DX = 0.0 ! ! D69 D(2,9,10,20) 166.1601 -DE/DX = 0.0 ! ! D70 D(21,9,10,3) -166.163 -DE/DX = 0.0 ! ! D71 D(21,9,10,20) -0.002 -DE/DX = 0.0 ! ! D72 D(3,13,15,2) 0.0011 -DE/DX = 0.0 ! ! D73 D(3,13,15,16) 101.1737 -DE/DX = 0.0 ! ! D74 D(3,13,15,18) -115.148 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) -101.1755 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) -0.0029 -DE/DX = 0.0 ! ! D77 D(14,13,15,18) 143.6755 -DE/DX = 0.0 ! ! D78 D(17,13,15,2) 115.1487 -DE/DX = 0.0 ! ! D79 D(17,13,15,16) -143.6788 -DE/DX = 0.0 ! ! D80 D(17,13,15,18) -0.0004 -DE/DX = 0.0 ! ! D81 D(3,13,17,19) 109.4374 -DE/DX = 0.0 ! ! D82 D(14,13,17,19) -154.4537 -DE/DX = 0.0 ! ! D83 D(15,13,17,19) -5.6658 -DE/DX = 0.0 ! ! D84 D(2,15,18,19) -109.4351 -DE/DX = 0.0 ! ! D85 D(13,15,18,19) 5.6664 -DE/DX = 0.0 ! ! D86 D(16,15,18,19) 154.4571 -DE/DX = 0.0 ! ! D87 D(13,17,19,18) 9.0718 -DE/DX = 0.0 ! ! D88 D(13,17,19,22) 128.3916 -DE/DX = 0.0 ! ! D89 D(13,17,19,23) -110.424 -DE/DX = 0.0 ! ! D90 D(15,18,19,17) -9.0721 -DE/DX = 0.0 ! ! D91 D(15,18,19,22) -128.392 -DE/DX = 0.0 ! ! D92 D(15,18,19,23) 110.4236 -DE/DX = 0.0 ! ! D93 D(17,19,23,6) 90.3249 -DE/DX = 0.0 ! ! D94 D(17,19,23,8) 27.6347 -DE/DX = 0.0 ! ! D95 D(18,19,23,6) -27.6345 -DE/DX = 0.0 ! ! D96 D(18,19,23,8) -90.3247 -DE/DX = 0.0 ! ! D97 D(22,19,23,6) -148.6547 -DE/DX = 0.0 ! ! 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laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 44 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:29:11 2018.