Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5328. 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 20-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_t s_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.15974 0.23962 0. C 1.88191 -0.4145 1.09779 C 1.88255 2.2952 1.09647 C 0.15978 1.6404 -0.00056 H 0.42001 -0.47682 -0.75579 H 0.41999 2.35632 -0.75685 H 1.72337 3.36904 1.00306 H 1.72236 -1.48839 1.00558 C 1.49118 1.7116 2.43013 H 2.37201 2.08362 2.99413 H 0.60308 2.10182 2.96678 C 1.49102 0.17064 2.43094 H 2.00482 -0.20071 3.34225 H 0.45484 -0.21906 2.48942 O -0.90894 2.10538 0.79722 O -0.90928 -0.2247 0.7978 C -1.57344 0.94058 1.35493 H -2.61519 0.94064 1.00738 H -1.43116 0.94084 2.44323 C 2.8115 1.64293 0.29315 H 3.40621 2.18748 -0.43332 C 2.81121 0.23656 0.29386 H 3.40572 -0.30898 -0.43204 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H14 and O16 Dist= 4.11D+00. Add virtual bond connecting atoms H14 and H19 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1445 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.1731 calculate D2E/DX2 analytically ! ! R20 R(14,19) 2.2146 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4064 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7704 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8303 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.615 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8474 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 109.2069 calculate D2E/DX2 analytically ! ! A6 A(5,1,16) 111.2115 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.031 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 97.2433 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 95.619 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 114.7998 calculate D2E/DX2 analytically ! ! A11 A(8,2,22) 120.6877 calculate D2E/DX2 analytically ! ! A12 A(12,2,22) 120.1868 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 98.0299 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 97.2259 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 95.6185 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 114.8005 calculate D2E/DX2 analytically ! ! A17 A(7,3,20) 120.6875 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 120.194 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7648 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8542 calculate D2E/DX2 analytically ! ! A21 A(1,4,15) 109.2067 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8241 calculate D2E/DX2 analytically ! ! A23 A(3,4,15) 102.6134 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 111.2127 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 96.5315 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 119.9992 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.8074 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.7677 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.5685 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.5885 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 112.8095 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 118.4321 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 98.7759 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.5663 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.5889 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.7657 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 123.1321 calculate D2E/DX2 analytically ! ! A38 A(12,14,19) 127.6458 calculate D2E/DX2 analytically ! ! A39 A(16,14,19) 56.6702 calculate D2E/DX2 analytically ! ! A40 A(4,15,17) 107.4018 calculate D2E/DX2 analytically ! ! A41 A(1,16,14) 87.9216 calculate D2E/DX2 analytically ! ! A42 A(1,16,17) 107.4001 calculate D2E/DX2 analytically ! ! A43 A(14,16,17) 89.219 calculate D2E/DX2 analytically ! ! A44 A(15,17,16) 106.6748 calculate D2E/DX2 analytically ! ! A45 A(15,17,18) 108.2067 calculate D2E/DX2 analytically ! ! A46 A(15,17,19) 108.739 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 108.206 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 108.7401 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 115.8982 calculate D2E/DX2 analytically ! ! A50 A(14,19,17) 97.5245 calculate D2E/DX2 analytically ! ! A51 A(3,20,21) 121.1561 calculate D2E/DX2 analytically ! ! A52 A(3,20,22) 117.9457 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 120.1443 calculate D2E/DX2 analytically ! ! A54 A(2,22,20) 117.9439 calculate D2E/DX2 analytically ! ! A55 A(2,22,23) 121.1565 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 120.1453 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.5962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 63.1765 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,22) -58.2777 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -46.8579 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -163.2776 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,22) 75.2682 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,8) 64.3989 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -52.0208 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,22) -173.475 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0147 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.5167 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,15) -110.7441 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.4982 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0037 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,15) 145.743 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,3) 110.7782 calculate D2E/DX2 analytically ! ! D17 D(16,1,4,6) -145.7199 calculate D2E/DX2 analytically ! ! D18 D(16,1,4,15) 0.0194 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,14) 23.5668 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,17) 112.0961 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,14) -90.5849 calculate D2E/DX2 analytically ! ! D22 D(4,1,16,17) -2.0557 calculate D2E/DX2 analytically ! ! D23 D(5,1,16,14) 116.16 calculate D2E/DX2 analytically ! ! D24 D(5,1,16,17) -155.3108 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,9) -67.219 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 162.9266 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,14) 49.5848 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,9) -169.5681 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,13) 60.5775 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,14) -52.7643 calculate D2E/DX2 analytically ! ! D31 D(22,2,12,9) 33.624 calculate D2E/DX2 analytically ! ! D32 D(22,2,12,13) -96.2304 calculate D2E/DX2 analytically ! ! D33 D(22,2,12,14) 150.4278 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,20) 66.4692 calculate D2E/DX2 analytically ! ! D35 D(1,2,22,23) -103.5939 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,20) 169.2742 calculate D2E/DX2 analytically ! ! D37 D(8,2,22,23) -0.7889 calculate D2E/DX2 analytically ! ! D38 D(12,2,22,20) -35.29 calculate D2E/DX2 analytically ! ! D39 D(12,2,22,23) 154.6469 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) -179.6227 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,6) 46.828 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,15) -64.4285 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -63.2063 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 163.2445 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,15) 51.9879 calculate D2E/DX2 analytically ! ! D46 D(20,3,4,1) 58.2519 calculate D2E/DX2 analytically ! ! D47 D(20,3,4,6) -75.2974 calculate D2E/DX2 analytically ! ! D48 D(20,3,4,15) 173.446 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) -178.3176 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) -65.8647 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,12) 67.2348 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -75.9784 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 36.4745 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 169.574 calculate D2E/DX2 analytically ! ! D55 D(20,3,9,10) 80.8491 calculate D2E/DX2 analytically ! ! D56 D(20,3,9,11) -166.698 calculate D2E/DX2 analytically ! ! D57 D(20,3,9,12) -33.5986 calculate D2E/DX2 analytically ! ! D58 D(4,3,20,21) 103.6027 calculate D2E/DX2 analytically ! ! D59 D(4,3,20,22) -66.463 calculate D2E/DX2 analytically ! ! D60 D(7,3,20,21) 0.7995 calculate D2E/DX2 analytically ! ! D61 D(7,3,20,22) -169.2662 calculate D2E/DX2 analytically ! ! D62 D(9,3,20,21) -154.6573 calculate D2E/DX2 analytically ! ! D63 D(9,3,20,22) 35.2769 calculate D2E/DX2 analytically ! ! D64 D(1,4,15,17) 2.0249 calculate D2E/DX2 analytically ! ! D65 D(3,4,15,17) -112.1196 calculate D2E/DX2 analytically ! ! D66 D(6,4,15,17) 155.2944 calculate D2E/DX2 analytically ! ! D67 D(3,9,12,2) -0.0152 calculate D2E/DX2 analytically ! ! D68 D(3,9,12,13) 134.2225 calculate D2E/DX2 analytically ! ! D69 D(3,9,12,14) -109.575 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,2) -106.3016 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) 27.9361 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 144.1386 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,2) 137.4923 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -88.27 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) 27.9326 calculate D2E/DX2 analytically ! ! D76 D(2,12,14,16) -42.5141 calculate D2E/DX2 analytically ! ! D77 D(2,12,14,19) -113.5369 calculate D2E/DX2 analytically ! ! D78 D(9,12,14,16) 75.9767 calculate D2E/DX2 analytically ! ! D79 D(9,12,14,19) 4.9538 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,16) -165.4823 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,19) 123.4949 calculate D2E/DX2 analytically ! ! D82 D(12,14,16,1) 5.5147 calculate D2E/DX2 analytically ! ! D83 D(12,14,16,17) -101.9286 calculate D2E/DX2 analytically ! ! D84 D(19,14,16,1) 121.8562 calculate D2E/DX2 analytically ! ! D85 D(19,14,16,17) 14.4129 calculate D2E/DX2 analytically ! ! D86 D(12,14,19,17) 89.194 calculate D2E/DX2 analytically ! ! D87 D(16,14,19,17) -19.4025 calculate D2E/DX2 analytically ! ! D88 D(4,15,17,16) -3.2221 calculate D2E/DX2 analytically ! ! D89 D(4,15,17,18) -119.4447 calculate D2E/DX2 analytically ! ! D90 D(4,15,17,19) 113.8921 calculate D2E/DX2 analytically ! ! D91 D(1,16,17,15) 3.2336 calculate D2E/DX2 analytically ! ! D92 D(1,16,17,18) 119.4566 calculate D2E/DX2 analytically ! ! D93 D(1,16,17,19) -113.8799 calculate D2E/DX2 analytically ! ! D94 D(14,16,17,15) 90.8103 calculate D2E/DX2 analytically ! ! D95 D(14,16,17,18) -152.9667 calculate D2E/DX2 analytically ! ! D96 D(14,16,17,19) -26.3032 calculate D2E/DX2 analytically ! ! D97 D(15,17,19,14) -89.7772 calculate D2E/DX2 analytically ! ! D98 D(16,17,19,14) 26.0116 calculate D2E/DX2 analytically ! ! D99 D(18,17,19,14) 148.1172 calculate D2E/DX2 analytically ! ! D100 D(3,20,22,2) 0.0044 calculate D2E/DX2 analytically ! ! D101 D(3,20,22,23) 170.172 calculate D2E/DX2 analytically ! ! D102 D(21,20,22,2) -170.1658 calculate D2E/DX2 analytically ! ! D103 D(21,20,22,23) 0.0018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.159744 0.239617 0.000000 2 6 0 1.881909 -0.414496 1.097794 3 6 0 1.882554 2.295198 1.096467 4 6 0 0.159776 1.640401 -0.000556 5 1 0 0.420008 -0.476823 -0.755789 6 1 0 0.419994 2.356319 -0.756845 7 1 0 1.723373 3.369040 1.003062 8 1 0 1.722364 -1.488393 1.005575 9 6 0 1.491183 1.711600 2.430128 10 1 0 2.372014 2.083618 2.994135 11 1 0 0.603081 2.101819 2.966782 12 6 0 1.491019 0.170642 2.430937 13 1 0 2.004823 -0.200713 3.342246 14 1 0 0.454837 -0.219064 2.489420 15 8 0 -0.908940 2.105383 0.797223 16 8 0 -0.909280 -0.224695 0.797799 17 6 0 -1.573443 0.940581 1.354930 18 1 0 -2.615194 0.940640 1.007378 19 1 0 -1.431164 0.940843 2.443234 20 6 0 2.811496 1.642931 0.293148 21 1 0 3.406212 2.187485 -0.433324 22 6 0 2.811212 0.236559 0.293858 23 1 0 3.405723 -0.308983 -0.432036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144497 0.000000 3 C 2.897538 2.709694 0.000000 4 C 1.400784 2.897364 2.144804 0.000000 5 H 1.073425 2.361527 3.640603 2.262904 0.000000 6 H 2.262956 3.640645 2.361691 1.073417 2.833142 7 H 3.639280 3.788041 1.089587 2.537770 4.425266 8 H 2.537515 1.089593 3.788071 3.639139 2.412842 9 C 3.137672 2.539304 1.507451 2.772353 4.010820 10 H 4.154434 3.174412 1.971162 3.749481 4.942481 11 H 3.530742 3.385315 2.274319 3.035542 4.532156 12 C 2.772455 1.507465 2.539261 3.137604 3.423667 13 H 3.843022 2.257959 3.359769 4.238894 4.402473 14 H 2.548466 2.002836 3.209393 3.121642 3.255616 15 O 2.293193 3.772131 2.813897 1.412379 3.293287 16 O 1.412403 2.813673 3.772718 2.293215 2.060148 17 C 2.308922 3.720458 3.720982 2.308926 3.230792 18 H 3.034226 4.697713 4.698138 3.034148 3.785553 19 H 2.998683 3.824082 3.824760 2.998763 3.958581 20 C 3.014468 2.396788 1.390578 2.667937 3.363457 21 H 3.810710 3.382030 2.161804 3.320532 4.014964 22 C 2.667704 1.390608 2.396786 3.014559 2.707126 23 H 3.320240 2.161833 3.382030 3.810833 3.007903 6 7 8 9 10 6 H 0.000000 7 H 2.412814 0.000000 8 H 4.425393 4.857434 0.000000 9 C 3.423435 2.199440 3.510378 0.000000 10 H 4.237286 2.457115 4.139527 1.110119 0.000000 11 H 3.736802 2.591737 4.241315 1.108600 1.769238 12 C 4.010765 3.510351 2.199449 1.540958 2.180097 13 H 5.084550 4.277164 2.682897 2.180075 2.339697 14 H 4.143917 4.085699 2.328007 2.192029 3.038528 15 O 2.060136 2.927161 4.458968 2.929511 3.948614 16 O 3.293254 4.459588 2.926714 3.489407 4.573739 17 C 3.230743 4.109771 4.109052 3.338031 4.422686 18 H 3.785366 4.971952 4.971379 4.413721 5.488701 19 H 3.958644 4.233360 4.232350 3.022309 4.009188 20 C 2.707525 2.160426 3.391010 2.512892 2.771765 21 H 3.008433 2.508231 4.291603 3.477522 3.581596 22 C 3.363820 3.390988 2.160461 2.912365 3.300912 23 H 4.015459 4.291580 2.508272 3.992518 4.304852 11 12 13 14 15 11 H 0.000000 12 C 2.192033 0.000000 13 H 2.721674 1.110128 0.000000 14 H 2.374099 1.108587 1.769211 0.000000 15 O 2.644466 3.488846 4.503913 3.182211 0.000000 16 O 3.521986 2.929994 3.868692 2.173115 2.330078 17 C 2.946828 3.337892 4.249231 2.597260 1.452365 18 H 3.942701 4.413661 5.300835 3.600896 2.076558 19 H 2.400024 3.022005 3.730600 2.214614 2.082840 20 C 3.497999 2.912291 3.653320 3.720817 3.782803 21 H 4.407449 3.992444 4.682127 4.800471 4.487931 22 C 3.936948 2.512839 3.183417 3.252782 4.193496 23 H 5.021826 3.477463 4.027338 4.153399 5.094758 16 17 18 19 20 16 O 0.000000 17 C 1.452369 0.000000 18 H 2.076553 1.098197 0.000000 19 H 2.082858 1.097565 1.861078 0.000000 20 C 4.193671 4.566001 5.518360 4.807906 0.000000 21 H 5.094875 5.435953 6.315661 5.764452 1.085351 22 C 3.782694 4.565821 5.518217 4.807659 1.406372 23 H 4.487633 5.435692 6.315450 5.764089 2.165402 21 22 23 21 H 0.000000 22 C 2.165394 0.000000 23 H 2.496468 1.085349 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 0.631820 0.707734 -0.988199 2 6 0 -1.085851 1.359921 0.117752 3 6 0 -1.102028 -1.349556 0.087468 4 6 0 0.623759 -0.692941 -1.003724 5 1 0 0.375173 1.433691 -1.736102 6 1 0 0.358948 -1.399232 -1.767435 7 1 0 -0.949065 -2.423232 -0.017521 8 1 0 -0.920214 2.433811 0.036901 9 6 0 -0.706448 -0.782499 1.427010 10 1 0 -1.589028 -1.155478 1.987637 11 1 0 0.179754 -1.183510 1.958829 12 6 0 -0.697451 0.758336 1.444286 13 1 0 -1.208523 1.122863 2.359879 14 1 0 0.340985 1.141457 1.506191 15 8 0 1.690313 -1.172535 -0.211723 16 8 0 1.704008 1.157364 -0.186247 17 6 0 2.361845 -0.017585 0.357926 18 1 0 3.403351 -0.019891 0.009649 19 1 0 2.220277 -0.028667 1.446266 20 6 0 -2.027740 -0.683432 -0.708171 21 1 0 -2.626041 -1.216775 -1.439997 22 6 0 -2.019395 0.722828 -0.692432 23 1 0 -2.611243 1.279493 -1.412030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006040 1.0982364 1.0233876 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.193966362272 1.337423294366 -1.867424808480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.051961308562 2.569877904136 0.222518795777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.082530337692 -2.550291360141 0.165290445044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.178733395575 -1.309468618268 -1.896763929787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.708974594101 2.709283036138 -3.280757704666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.678314149772 -2.644164589875 -3.339967864157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.793472748771 -4.579244337572 -0.033110020920 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.738952370837 4.599237114227 0.069732060937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.334993137082 -1.478708440380 2.696657676137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.002827126883 -2.183536482731 3.756090447486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.339685355215 -2.236509532940 3.701649548108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.317992202180 1.433047926894 2.729305477009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.283778153013 2.121902775763 4.459524373955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.644369081687 2.157040885109 2.846287983534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 3.194227922970 -2.215769977110 -0.400098309542 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 3.220108070099 2.187100230541 -0.351954915276 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.463239345636 -0.033229971573 0.676381359450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.431401462960 -0.037588917580 0.018234595407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 4.195714661910 -0.054172108320 2.733046525308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -3.831873037780 -1.291498701179 -1.338250008145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 -4.962498576543 -2.299371510689 -2.721199368860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 -3.816103154811 1.365946387572 -1.308507377132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.934533826405 2.417891112471 -2.668350556833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4813255624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.577317809240E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.92D-04 Max=9.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.64D-04 Max=2.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.88D-05 Max=5.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.06D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.59D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.68D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=1.03D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.77D-08 Max=1.67D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.74D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17051 -1.08551 -1.06228 -0.97125 -0.94740 Alpha occ. eigenvalues -- -0.94585 -0.87100 -0.80596 -0.78429 -0.76475 Alpha occ. eigenvalues -- -0.65789 -0.64573 -0.62476 -0.59943 -0.57230 Alpha occ. eigenvalues -- -0.57090 -0.55572 -0.52839 -0.50321 -0.50056 Alpha occ. eigenvalues -- -0.49375 -0.48969 -0.47431 -0.46165 -0.43147 Alpha occ. eigenvalues -- -0.42338 -0.41892 -0.39245 -0.30777 -0.30124 Alpha virt. eigenvalues -- 0.01138 0.01482 0.05886 0.07889 0.08612 Alpha virt. eigenvalues -- 0.10949 0.15003 0.15287 0.15897 0.16614 Alpha virt. eigenvalues -- 0.17298 0.17886 0.18437 0.18543 0.19420 Alpha virt. eigenvalues -- 0.20513 0.20753 0.20877 0.21470 0.21743 Alpha virt. eigenvalues -- 0.22251 0.23056 0.23438 0.23684 0.23914 Alpha virt. eigenvalues -- 0.24090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17051 -1.08551 -1.06228 -0.97125 -0.94740 1 1 C 1S 0.29419 0.08185 0.14768 0.37199 -0.22399 2 1PX 0.13023 -0.09442 0.11785 -0.00206 -0.00132 3 1PY -0.07029 -0.01142 0.11210 -0.07697 0.02516 4 1PZ 0.10572 -0.00344 0.08579 -0.04997 0.00204 5 2 C 1S 0.08120 0.34491 0.03225 -0.00277 -0.06374 6 1PX 0.01980 -0.03511 0.01864 -0.02242 -0.12228 7 1PY -0.02667 -0.10762 0.00740 0.00332 -0.03368 8 1PZ 0.00220 0.00461 0.00008 -0.13012 -0.13797 9 3 C 1S 0.07602 0.35376 -0.06276 -0.02801 0.14532 10 1PX 0.01705 -0.04177 -0.01185 -0.01433 -0.13003 11 1PY 0.02666 0.10853 -0.00242 0.00009 0.02913 12 1PZ 0.00116 0.01119 0.00459 -0.13287 -0.13474 13 4 C 1S 0.28964 0.06886 -0.16722 0.36603 -0.18679 14 1PX 0.12907 -0.10294 -0.11259 -0.00327 -0.02891 15 1PY 0.06964 0.02176 0.11000 0.08233 -0.05158 16 1PZ 0.10423 -0.01084 -0.08349 -0.04921 0.00193 17 5 H 1S 0.07349 0.05174 0.06121 0.16576 -0.09349 18 6 H 1S 0.07164 0.04671 -0.06979 0.16191 -0.06065 19 7 H 1S 0.02682 0.11321 -0.03134 -0.00572 0.04911 20 8 H 1S 0.02959 0.11083 0.02183 0.00509 -0.05201 21 9 C 1S 0.08028 0.32702 -0.03371 -0.30794 -0.22579 22 1PX 0.00825 -0.04456 0.00007 0.00307 -0.03501 23 1PY 0.01570 0.04843 0.01426 -0.05021 -0.08203 24 1PZ -0.02354 -0.07843 0.01495 -0.03628 -0.05852 25 10 H 1S 0.02686 0.14134 -0.01440 -0.14131 -0.08759 26 11 H 1S 0.03834 0.10682 -0.01743 -0.14273 -0.11167 27 12 C 1S 0.08810 0.31938 0.01949 -0.29354 -0.33800 28 1PX 0.01478 -0.02722 0.00943 -0.01257 -0.03397 29 1PY -0.01094 -0.05008 0.01745 0.05917 0.01658 30 1PZ -0.02627 -0.08260 -0.00702 -0.03514 -0.01746 31 13 H 1S 0.02645 0.11352 0.00663 -0.13448 -0.15012 32 14 H 1S 0.06132 0.12049 0.02680 -0.13508 -0.16249 33 15 O 1S 0.46293 -0.17455 -0.62312 -0.05550 0.02293 34 1PX -0.05507 -0.03179 0.05647 -0.16777 0.12694 35 1PY 0.20985 -0.05695 -0.09026 -0.04662 0.04346 36 1PZ -0.03005 -0.00484 0.03590 -0.15600 0.09160 37 16 O 1S 0.47729 -0.12641 0.62334 -0.04165 0.08127 38 1PX -0.06064 -0.03812 -0.05321 -0.16751 0.15634 39 1PY -0.21049 0.05108 -0.08651 0.05002 -0.06071 40 1PZ -0.03369 -0.00351 -0.03299 -0.16116 0.09744 41 17 C 1S 0.33080 -0.12170 0.00153 -0.35375 0.28018 42 1PX -0.15154 0.02451 0.00217 -0.02498 0.03303 43 1PY 0.00519 0.00935 0.25006 0.00228 0.01877 44 1PZ -0.11718 0.04233 0.00400 -0.04386 -0.00064 45 18 H 1S 0.10073 -0.04820 0.00069 -0.15955 0.13841 46 19 H 1S 0.10805 -0.02862 0.00130 -0.18337 0.11184 47 20 C 1S 0.05187 0.35421 -0.03504 0.12933 0.43013 48 1PX 0.02433 0.08984 -0.01327 0.01277 0.00679 49 1PY 0.00907 0.05955 0.00839 0.03674 0.05591 50 1PZ 0.01416 0.07694 -0.00724 -0.04036 -0.00835 51 21 H 1S 0.01299 0.10593 -0.01279 0.06080 0.18565 52 22 C 1S 0.05253 0.34908 -0.00369 0.14380 0.32522 53 1PX 0.02497 0.08824 0.00517 0.01621 -0.03062 54 1PY -0.00913 -0.06582 0.01534 -0.02574 -0.13006 55 1PZ 0.01419 0.07214 0.00146 -0.03589 -0.03879 56 23 H 1S 0.01321 0.10410 0.00036 0.06723 0.13792 6 7 8 9 10 O O O O O Eigenvalues -- -0.94585 -0.87100 -0.80596 -0.78429 -0.76475 1 1 C 1S 0.02163 0.25721 0.34197 -0.08767 -0.04131 2 1PX -0.05930 -0.11520 0.03134 -0.01763 -0.06216 3 1PY 0.06597 -0.21630 0.22412 -0.07450 0.08116 4 1PZ 0.00450 -0.11383 -0.03916 -0.02017 0.02930 5 2 C 1S 0.45500 -0.03181 -0.05988 0.05623 0.36370 6 1PX -0.05682 0.04309 0.01714 -0.18672 0.01924 7 1PY 0.00959 -0.00162 0.00366 -0.01066 0.13715 8 1PZ -0.02739 -0.01296 -0.11225 -0.23029 -0.02605 9 3 C 1S -0.42606 -0.01436 0.04879 -0.08264 0.36253 10 1PX 0.00844 0.03898 -0.02793 0.16714 0.03188 11 1PY 0.02779 0.00032 0.00297 -0.00605 -0.13930 12 1PZ -0.03544 -0.02141 0.11582 0.24303 -0.00781 13 4 C 1S -0.13516 0.26524 -0.33092 0.10536 -0.04115 14 1PX 0.03909 -0.11485 -0.02212 0.03222 -0.06205 15 1PY 0.04634 0.21429 0.23343 -0.05612 -0.08120 16 1PZ 0.00188 -0.11007 0.03350 -0.00228 0.02937 17 5 H 1S 0.04689 0.10210 0.25381 -0.05289 0.01660 18 6 H 1S -0.09011 0.10895 -0.24953 0.05922 0.01541 19 7 H 1S -0.20941 -0.00376 0.00742 -0.03218 0.25227 20 8 H 1S 0.21275 -0.01277 -0.01510 0.01037 0.25130 21 9 C 1S -0.28447 -0.02651 0.16979 0.31997 -0.14630 22 1PX 0.03860 0.02582 -0.02723 -0.00001 -0.04484 23 1PY 0.12602 0.00056 -0.09454 -0.16116 -0.15825 24 1PZ 0.06512 -0.00366 0.01140 0.04284 -0.19187 25 10 H 1S -0.14979 -0.02468 0.10924 0.18389 -0.07196 26 11 H 1S -0.11910 0.00286 0.08785 0.18682 -0.10505 27 12 C 1S 0.17376 -0.02323 -0.17396 -0.29847 -0.17264 28 1PX -0.01881 0.02607 -0.00335 -0.05537 -0.03668 29 1PY 0.14642 0.00032 -0.09442 -0.17428 0.14826 30 1PZ -0.08959 -0.00093 -0.00166 -0.01741 -0.19243 31 13 H 1S 0.06995 -0.01732 -0.09518 -0.16054 -0.13146 32 14 H 1S 0.09312 0.00982 -0.09767 -0.19775 -0.07108 33 15 O 1S 0.09078 -0.37668 0.10586 -0.05103 0.03606 34 1PX 0.08947 0.08869 0.28667 -0.11067 0.01254 35 1PY 0.03313 0.16504 0.06307 -0.01485 -0.03692 36 1PZ 0.05520 0.06950 0.23971 -0.08354 0.03390 37 16 O 1S -0.08819 -0.37141 -0.11204 0.04625 0.03871 38 1PX -0.01597 0.09289 -0.27665 0.12950 0.01773 39 1PY 0.00901 -0.17059 0.06135 -0.03399 0.03524 40 1PZ 0.01037 0.07058 -0.24967 0.05896 0.03342 41 17 C 1S 0.07968 0.43118 0.00693 0.00525 0.04172 42 1PX 0.00875 0.09795 0.00289 0.00773 0.02500 43 1PY -0.06486 0.00252 -0.27487 0.10488 0.00099 44 1PZ 0.00751 0.08063 -0.00876 -0.01246 0.01779 45 18 H 1S 0.03804 0.23008 0.00648 0.00837 0.03066 46 19 H 1S 0.03806 0.23091 -0.00121 -0.00736 0.02124 47 20 C 1S -0.13757 -0.07064 -0.01526 -0.29816 -0.20493 48 1PX -0.07610 0.02746 -0.01176 -0.02167 0.17223 49 1PY 0.18803 -0.02304 0.00948 0.20568 -0.21754 50 1PZ -0.06660 -0.01023 0.02833 0.01446 0.14776 51 21 H 1S -0.06589 -0.03140 -0.01691 -0.19300 -0.14585 52 22 C 1S 0.32058 -0.08608 0.01427 0.29996 -0.17989 53 1PX 0.07606 0.02371 0.00691 0.01260 0.17532 54 1PY 0.13886 0.01218 0.00863 0.19532 0.22837 55 1PZ 0.05753 -0.01135 -0.02621 -0.00644 0.15010 56 23 H 1S 0.14360 -0.03968 0.01674 0.19300 -0.12877 11 12 13 14 15 O O O O O Eigenvalues -- -0.65789 -0.64573 -0.62476 -0.59943 -0.57230 1 1 C 1S 0.07025 0.01815 -0.04174 -0.04404 0.04855 2 1PX -0.05158 -0.09189 0.13996 0.11139 -0.27686 3 1PY 0.25650 0.06738 -0.09743 -0.03334 -0.15687 4 1PZ -0.24918 0.13304 0.03080 0.05760 -0.23804 5 2 C 1S -0.02159 -0.03758 0.06641 -0.21501 -0.02195 6 1PX 0.01997 0.10231 -0.02399 -0.13902 -0.00670 7 1PY 0.12969 0.11423 0.29290 -0.17084 0.01626 8 1PZ -0.03522 -0.07852 0.02094 0.00182 -0.08943 9 3 C 1S -0.02869 0.00625 0.04702 0.22191 0.00604 10 1PX 0.01434 0.12371 -0.03974 0.13765 -0.00865 11 1PY -0.12769 -0.13583 -0.28531 -0.17788 -0.03044 12 1PZ -0.04472 -0.04670 0.00776 -0.01134 -0.07971 13 4 C 1S 0.07167 0.01609 -0.04152 0.03831 -0.00647 14 1PX -0.05360 -0.09460 0.14558 -0.10692 -0.22653 15 1PY -0.25061 -0.06835 0.09476 -0.02595 0.19866 16 1PZ -0.25486 0.13036 0.03261 -0.06157 -0.16008 17 5 H 1S 0.26568 0.00462 -0.09497 -0.09075 0.11599 18 6 H 1S 0.26657 0.00426 -0.09579 0.08660 0.02529 19 7 H 1S 0.07682 0.10644 0.20065 0.24769 0.02599 20 8 H 1S 0.08112 0.06994 0.21624 -0.23978 0.00246 21 9 C 1S 0.03592 0.00002 0.01331 -0.16334 -0.00018 22 1PX 0.01955 0.22147 -0.01524 -0.00436 0.02370 23 1PY -0.02896 -0.08212 -0.14154 0.07470 0.02588 24 1PZ 0.13057 0.03952 0.14765 -0.16772 0.07439 25 10 H 1S 0.05721 -0.07953 0.10146 -0.14910 0.00804 26 11 H 1S 0.07073 0.16122 0.06929 -0.15197 0.02727 27 12 C 1S 0.04273 -0.05136 0.02199 0.17718 0.01845 28 1PX 0.00864 0.22564 -0.01895 0.00017 0.01049 29 1PY 0.02998 0.04610 0.14460 0.05765 -0.02127 30 1PZ 0.13285 0.02674 0.15037 0.18267 0.10638 31 13 H 1S 0.09269 -0.06760 0.12910 0.19722 0.06060 32 14 H 1S 0.03226 0.16222 0.02720 0.09626 0.01282 33 15 O 1S 0.14318 0.00137 -0.12520 -0.02958 0.16205 34 1PX 0.11216 -0.22866 0.02354 0.13766 0.27321 35 1PY -0.27018 -0.06669 0.21392 0.04668 -0.02327 36 1PZ -0.10380 0.21524 -0.11056 0.11238 0.26943 37 16 O 1S 0.14349 -0.00218 -0.12665 0.02437 0.14029 38 1PX 0.11622 -0.24298 0.02595 -0.11999 0.35374 39 1PY 0.27398 0.06820 -0.21626 0.03991 -0.01781 40 1PZ -0.09667 0.22378 -0.10902 -0.12560 0.31085 41 17 C 1S 0.09887 0.02162 -0.03132 -0.00143 -0.14128 42 1PX 0.32294 -0.21862 -0.05115 0.00787 -0.31266 43 1PY -0.00266 -0.00656 0.00688 -0.15837 0.04820 44 1PZ 0.04805 0.41554 -0.24006 -0.02466 -0.14912 45 18 H 1S 0.24174 -0.20270 -0.00355 0.00978 -0.25652 46 19 H 1S 0.06663 0.30881 -0.17080 -0.01764 -0.15530 47 20 C 1S 0.01717 0.01021 0.04294 -0.22847 -0.02406 48 1PX -0.06897 -0.06725 -0.19516 0.13109 0.05924 49 1PY -0.06373 -0.02065 -0.19670 0.12482 -0.06858 50 1PZ -0.11772 -0.16028 -0.16241 0.10278 -0.03256 51 21 H 1S 0.10296 0.10395 0.22538 -0.25105 0.00279 52 22 C 1S 0.01045 0.04891 0.02852 0.22919 -0.01415 53 1PX -0.06584 -0.07938 -0.18418 -0.12518 0.05332 54 1PY 0.06278 0.04779 0.19363 0.13534 0.07283 55 1PZ -0.11245 -0.17621 -0.15031 -0.10157 -0.04597 56 23 H 1S 0.09609 0.14145 0.20932 0.25309 0.01929 16 17 18 19 20 O O O O O Eigenvalues -- -0.57090 -0.55572 -0.52839 -0.50321 -0.50056 1 1 C 1S 0.18794 -0.01559 0.02490 -0.02196 -0.07526 2 1PX -0.13414 -0.07558 -0.03956 -0.05444 0.06944 3 1PY 0.14641 -0.01264 -0.06641 -0.08652 0.37495 4 1PZ -0.22222 0.03922 -0.05009 0.09477 -0.14921 5 2 C 1S -0.11542 -0.00089 -0.00275 -0.08791 -0.03710 6 1PX 0.01363 0.21098 0.17218 0.13264 0.06116 7 1PY -0.06201 -0.04678 0.08388 0.34296 0.11994 8 1PZ -0.03398 0.03709 0.32103 -0.12837 -0.01887 9 3 C 1S 0.11366 0.04169 0.01079 0.07117 0.02412 10 1PX -0.02231 0.22072 0.09740 -0.14819 -0.04075 11 1PY -0.05936 -0.01722 0.00159 0.39125 0.11339 12 1PZ 0.06138 0.03950 0.36625 -0.01292 0.00972 13 4 C 1S -0.18970 -0.04402 0.04682 0.04619 -0.06143 14 1PX 0.20718 -0.05249 -0.03043 -0.01299 0.07477 15 1PY 0.08592 0.02769 0.05713 0.08060 -0.37407 16 1PZ 0.27530 0.06339 -0.09826 0.05124 -0.18733 17 5 H 1S 0.30273 -0.01865 0.00912 -0.08017 0.21475 18 6 H 1S -0.31685 -0.05608 0.04637 -0.04749 0.23007 19 7 H 1S 0.08901 0.05436 -0.00962 -0.27308 -0.07119 20 8 H 1S -0.09431 -0.01135 0.06343 0.22967 0.08443 21 9 C 1S -0.07757 0.04784 -0.01232 0.03894 0.00611 22 1PX -0.06660 0.36895 -0.30996 -0.14276 0.02765 23 1PY 0.02467 -0.01365 -0.23184 0.12035 -0.03374 24 1PZ -0.10891 -0.17861 -0.24506 -0.12948 -0.02782 25 10 H 1S -0.04377 -0.24559 0.13203 0.02216 -0.01764 26 11 H 1S -0.11570 0.16384 -0.20473 -0.14158 0.01934 27 12 C 1S 0.07217 0.00851 -0.00335 -0.02852 -0.01932 28 1PX 0.01625 0.35777 -0.10001 0.18353 0.13196 29 1PY 0.03217 -0.01482 0.25181 -0.09819 0.03749 30 1PZ 0.09816 -0.25597 -0.20720 0.13169 0.03692 31 13 H 1S 0.09260 -0.26228 -0.02847 -0.02476 -0.02716 32 14 H 1S 0.05732 0.19673 -0.00908 0.10595 0.09280 33 15 O 1S 0.06074 0.01329 0.04284 0.00636 -0.12521 34 1PX -0.32409 0.11033 0.08224 0.04004 0.04077 35 1PY -0.11926 -0.00325 -0.04861 0.01412 0.28972 36 1PZ -0.19407 -0.07738 0.05409 -0.07286 -0.09417 37 16 O 1S -0.10229 -0.00338 0.04549 0.04764 -0.12843 38 1PX 0.22597 0.12177 0.01883 -0.06382 -0.02210 39 1PY -0.12366 -0.01520 0.06374 0.14845 -0.27977 40 1PZ 0.12009 -0.03770 0.11088 0.10003 -0.02506 41 17 C 1S 0.02105 -0.04076 -0.01107 -0.01524 0.06082 42 1PX 0.03931 0.17024 -0.04922 0.11435 -0.33338 43 1PY 0.32781 0.02255 -0.01098 -0.03517 0.00235 44 1PZ 0.03644 -0.31028 0.06661 -0.01086 -0.11251 45 18 H 1S 0.02970 0.16639 -0.05702 0.08099 -0.19063 46 19 H 1S 0.02976 -0.24014 0.03445 -0.02804 -0.01246 47 20 C 1S -0.04956 -0.00964 -0.01456 0.00840 0.01892 48 1PX 0.02257 0.00013 -0.22416 0.19803 0.11119 49 1PY 0.03224 0.13004 0.24773 -0.11572 0.14025 50 1PZ 0.08256 -0.12830 -0.03521 0.18009 0.13632 51 21 H 1S -0.08508 0.01100 0.01272 -0.12601 -0.15558 52 22 C 1S 0.05443 0.01131 -0.00698 -0.02854 0.01168 53 1PX -0.04556 -0.00926 -0.26351 -0.14707 -0.01689 54 1PY 0.01780 -0.12054 -0.22947 0.15899 -0.12569 55 1PZ -0.06766 -0.14128 -0.11606 -0.26981 -0.02931 56 23 H 1S 0.08425 0.03221 0.07307 0.23858 -0.01979 21 22 23 24 25 O O O O O Eigenvalues -- -0.49375 -0.48969 -0.47431 -0.46165 -0.43147 1 1 C 1S 0.00399 -0.08020 0.00465 -0.01340 -0.00301 2 1PX 0.01508 -0.07150 0.13427 0.25481 -0.02330 3 1PY 0.10991 0.06909 -0.00378 -0.17378 0.03886 4 1PZ -0.01917 -0.19360 -0.02809 -0.25210 0.01011 5 2 C 1S 0.01948 0.00964 0.00999 0.00082 0.00828 6 1PX -0.00300 -0.02915 -0.01523 -0.17656 0.14349 7 1PY -0.15856 0.02133 0.21341 0.01166 -0.16794 8 1PZ 0.05854 0.05080 0.09642 0.17725 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5 H 1S -0.01624 0.01259 0.03078 0.00946 -0.00913 18 6 H 1S -0.01186 0.02407 -0.02573 -0.00289 0.00666 19 7 H 1S 0.04504 -0.32044 0.23616 0.07132 -0.23326 20 8 H 1S 0.22313 -0.23159 -0.35149 -0.01771 0.23835 21 9 C 1S -0.05592 -0.23638 0.07853 -0.38710 0.25362 22 1PX 0.44871 0.02905 0.03489 -0.07669 -0.09738 23 1PY -0.01381 0.13531 -0.09409 0.08440 -0.00133 24 1PZ -0.01669 -0.14864 -0.00070 -0.23676 0.00567 25 10 H 1S 0.36641 0.25646 -0.04939 0.30391 -0.20919 26 11 H 1S -0.30366 0.22890 -0.10604 0.40581 -0.09154 27 12 C 1S 0.07959 -0.09713 -0.08762 0.27580 -0.04672 28 1PX -0.34307 -0.06554 -0.07166 0.10809 0.06735 29 1PY 0.03404 -0.08080 -0.10173 0.01064 0.11933 30 1PZ 0.23798 -0.02942 0.01533 0.18749 0.05100 31 13 H 1S -0.40218 0.06750 0.04383 -0.25575 -0.00236 32 14 H 1S 0.23494 0.14636 0.14597 -0.28047 -0.05131 33 15 O 1S 0.00014 0.00104 0.00098 0.00131 -0.00096 34 1PX -0.00011 -0.00254 0.00123 0.00497 -0.00017 35 1PY -0.00046 -0.00143 0.00272 0.00580 -0.00368 36 1PZ 0.00235 -0.00807 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9 C -0.258426 10 H 0.138980 11 H 0.143726 12 C -0.275384 13 H 0.143144 14 H 0.149919 15 O -0.423707 16 O -0.427142 17 C 0.208495 18 H 0.128138 19 H 0.124405 20 C -0.211664 21 H 0.143559 22 C -0.194433 23 H 0.141195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179181 2 C 0.048584 3 C 0.056130 4 C 0.185299 9 C 0.024281 12 C 0.017679 15 O -0.423707 16 O -0.427142 17 C 0.461038 20 C -0.068105 22 C -0.053238 APT charges: 1 1 C 0.002103 2 C -0.080792 3 C -0.073684 4 C 0.008761 5 H 0.177078 6 H 0.176538 7 H 0.129814 8 H 0.129377 9 C -0.258426 10 H 0.138980 11 H 0.143726 12 C -0.275384 13 H 0.143144 14 H 0.149919 15 O -0.423707 16 O -0.427142 17 C 0.208495 18 H 0.128138 19 H 0.124405 20 C -0.211664 21 H 0.143559 22 C -0.194433 23 H 0.141195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.179181 2 C 0.048584 3 C 0.056130 4 C 0.185299 9 C 0.024281 12 C 0.017679 15 O -0.423707 16 O -0.427142 17 C 0.461038 20 C -0.068105 22 C -0.053238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0796 Y= -0.0729 Z= 0.2227 Tot= 0.2475 N-N= 3.834813255624D+02 E-N=-6.906807065566D+02 KE=-3.754575731539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170512 -1.026241 2 O -1.085509 -1.116128 3 O -1.062282 -0.869953 4 O -0.971252 -0.972286 5 O -0.947403 -0.967077 6 O -0.945853 -0.982926 7 O -0.871004 -0.804235 8 O -0.805958 -0.746468 9 O -0.784287 -0.806573 10 O -0.764746 -0.793697 11 O -0.657890 -0.622564 12 O -0.645727 -0.618242 13 O -0.624761 -0.616866 14 O -0.599429 -0.642689 15 O -0.572304 -0.474198 16 O -0.570897 -0.539877 17 O -0.555722 -0.577445 18 O -0.528388 -0.510631 19 O -0.503207 -0.521185 20 O -0.500562 -0.467199 21 O -0.493754 -0.513710 22 O -0.489687 -0.352867 23 O -0.474306 -0.398922 24 O -0.461650 -0.464641 25 O -0.431469 -0.433034 26 O -0.423384 -0.443446 27 O -0.418923 -0.425345 28 O -0.392445 -0.387447 29 O -0.307766 -0.367543 30 O -0.301238 -0.309447 31 V 0.011377 -0.283154 32 V 0.014817 -0.298950 33 V 0.058859 -0.187782 34 V 0.078892 -0.152374 35 V 0.086124 -0.258922 36 V 0.109489 -0.133732 37 V 0.150027 -0.220916 38 V 0.152875 -0.228839 39 V 0.158966 -0.144839 40 V 0.166141 -0.168747 41 V 0.172979 -0.246716 42 V 0.178860 -0.267356 43 V 0.184372 -0.187396 44 V 0.185425 -0.245071 45 V 0.194196 -0.220198 46 V 0.205133 -0.256171 47 V 0.207530 -0.260655 48 V 0.208769 -0.242853 49 V 0.214703 -0.272414 50 V 0.217426 -0.267588 51 V 0.222505 -0.250563 52 V 0.230556 -0.263391 53 V 0.234384 -0.249957 54 V 0.236838 -0.258835 55 V 0.239135 -0.213420 56 V 0.240902 -0.253651 Total kinetic energy from orbitals=-3.754575731539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.575 0.823 83.892 10.273 -0.078 46.693 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 0.000190256 0.000569181 -0.001758055 2 6 0.017657790 -0.000885324 0.003838557 3 6 -0.016289349 0.001708455 -0.006979875 4 6 -0.000686084 -0.000016626 -0.000076925 5 1 -0.000039611 0.000016776 -0.000043951 6 1 0.000029779 -0.000006026 0.000042092 7 1 -0.000155684 0.000268021 -0.000188535 8 1 0.000263959 -0.000039599 0.000006363 9 6 0.018900567 -0.002600152 0.003247480 10 1 0.001578811 -0.002658412 0.016900117 11 1 0.001379810 0.001915649 -0.012386405 12 6 -0.017827605 0.001759112 -0.005372644 13 1 0.004359529 -0.002347338 -0.011203888 14 1 -0.008769454 0.001838863 0.015409536 15 8 -0.000000446 -0.000311170 -0.000188693 16 8 -0.000324332 -0.000489067 -0.000343608 17 6 -0.000368196 0.001335088 0.000034519 18 1 0.000003164 0.000016416 -0.000016579 19 1 0.000033432 0.000096012 0.000021065 20 6 -0.000240733 -0.000561721 0.000081639 21 1 0.000162484 0.000101289 0.000448008 22 6 0.000438913 0.000200247 -0.000965999 23 1 -0.000297001 0.000090326 -0.000504219 ------------------------------------------------------------------- Cartesian Forces: Max 0.018900567 RMS 0.005772707 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009524886 RMS 0.002290055 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 --- -0.09635 0.00096 0.00154 0.00250 0.00298 Eigenvalues --- 0.00713 0.01067 0.01167 0.01314 0.01328 Eigenvalues --- 0.01595 0.01810 0.02028 0.02153 0.02305 Eigenvalues --- 0.02535 0.02682 0.02716 0.02852 0.03087 Eigenvalues --- 0.03613 0.03747 0.03843 0.04049 0.04485 Eigenvalues --- 0.04594 0.04659 0.04916 0.05447 0.05754 Eigenvalues --- 0.05875 0.06918 0.07344 0.07651 0.09434 Eigenvalues --- 0.09710 0.10237 0.10483 0.12372 0.14167 Eigenvalues --- 0.20179 0.20543 0.20769 0.22118 0.23480 Eigenvalues --- 0.24526 0.25140 0.25765 0.26123 0.26322 Eigenvalues --- 0.26497 0.26836 0.27590 0.28233 0.29354 Eigenvalues --- 0.30204 0.31770 0.33313 0.34708 0.40347 Eigenvalues --- 0.47980 0.48675 0.58046 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59397 0.53816 -0.16151 0.16019 -0.14708 R11 R7 D15 D66 R19 1 -0.14544 -0.14331 0.12408 0.11247 0.10328 RFO step: Lambda0=2.360388340D-05 Lambda=-1.37940052D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03110568 RMS(Int)= 0.00174692 Iteration 2 RMS(Cart)= 0.00142331 RMS(Int)= 0.00108542 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00108542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05251 0.00547 0.00000 0.07529 0.07445 4.12696 R2 2.64710 0.00005 0.00000 0.00187 0.00145 2.64854 R3 2.02848 0.00001 0.00000 -0.00328 -0.00328 2.02520 R4 2.66905 0.00349 0.00000 0.00239 0.00182 2.67087 R5 2.05903 0.00000 0.00000 -0.00044 -0.00044 2.05859 R6 2.84870 0.00198 0.00000 -0.00464 -0.00407 2.84463 R7 2.62787 -0.00036 0.00000 -0.00335 -0.00374 2.62413 R8 4.05309 -0.00199 0.00000 -0.08152 -0.08159 3.97151 R9 2.05902 0.00030 0.00000 0.00016 0.00016 2.05918 R10 2.84867 0.00203 0.00000 0.00068 0.00118 2.84985 R11 2.62781 0.00119 0.00000 0.00639 0.00642 2.63423 R12 2.02847 -0.00003 0.00000 0.00318 0.00318 2.03164 R13 2.66901 -0.00008 0.00000 0.00196 0.00193 2.67094 R14 2.09782 0.00895 0.00000 0.01058 0.01058 2.10840 R15 2.09495 -0.00643 0.00000 -0.01199 -0.01199 2.08296 R16 2.91199 -0.00119 0.00000 -0.00350 -0.00271 2.90928 R17 2.09784 -0.00639 0.00000 -0.01324 -0.01324 2.08460 R18 2.09493 0.00594 0.00000 0.01182 0.01245 2.10738 R19 4.10659 -0.00098 0.00000 0.01585 0.01636 4.12295 R20 4.18501 -0.00035 0.00000 -0.02464 -0.02461 4.16040 R21 2.74457 -0.00082 0.00000 -0.00409 -0.00406 2.74052 R22 2.74458 0.00144 0.00000 0.00380 0.00373 2.74831 R23 2.07529 0.00000 0.00000 0.00023 0.00023 2.07552 R24 2.07410 0.00153 0.00000 0.00407 0.00389 2.07799 R25 2.05102 -0.00016 0.00000 -0.00062 -0.00062 2.05040 R26 2.65766 -0.00011 0.00000 -0.00148 -0.00186 2.65580 R27 2.05101 0.00013 0.00000 0.00082 0.00082 2.05183 A1 1.88095 0.00042 0.00000 -0.00360 -0.00364 1.87731 A2 1.53293 -0.00048 0.00000 -0.01369 -0.01356 1.51936 A3 1.79097 0.00154 0.00000 0.00963 0.00915 1.80012 A4 2.30117 0.00008 0.00000 0.00542 0.00545 2.30662 A5 1.90602 -0.00150 0.00000 -0.00448 -0.00428 1.90174 A6 1.94101 0.00083 0.00000 0.00516 0.00505 1.94605 A7 1.71096 0.00054 0.00000 0.01543 0.01483 1.72579 A8 1.69722 -0.00290 0.00000 -0.05053 -0.05014 1.64707 A9 1.66887 0.00004 0.00000 -0.00678 -0.00617 1.66270 A10 2.00363 -0.00110 0.00000 -0.00330 -0.00343 2.00021 A11 2.10640 -0.00048 0.00000 -0.00156 -0.00182 2.10458 A12 2.09766 0.00253 0.00000 0.02188 0.02129 2.11894 A13 1.71094 -0.00037 0.00000 -0.00984 -0.00994 1.70100 A14 1.69691 0.00139 0.00000 0.03341 0.03374 1.73066 A15 1.66886 0.00065 0.00000 0.01385 0.01446 1.68332 A16 2.00365 0.00092 0.00000 0.00595 0.00588 2.00953 A17 2.10639 0.00021 0.00000 -0.00013 -0.00032 2.10608 A18 2.09778 -0.00182 0.00000 -0.02121 -0.02200 2.07578 A19 1.88085 -0.00065 0.00000 0.00440 0.00358 1.88443 A20 2.30129 -0.00010 0.00000 -0.00726 -0.00738 2.29391 A21 1.90602 0.00082 0.00000 0.00199 0.00206 1.90807 A22 1.53282 0.00006 0.00000 0.01616 0.01677 1.54959 A23 1.79094 0.00023 0.00000 -0.00219 -0.00201 1.78894 A24 1.94103 -0.00053 0.00000 -0.00619 -0.00630 1.93473 A25 1.68479 0.00952 0.00000 0.13258 0.13332 1.81811 A26 2.09438 -0.00826 0.00000 -0.12175 -0.12054 1.97384 A27 1.96886 0.00090 0.00000 0.00811 0.00588 1.97474 A28 1.84600 -0.00118 0.00000 -0.00074 0.00441 1.85040 A29 1.91233 -0.00381 0.00000 -0.01586 -0.01896 1.89337 A30 1.93013 0.00331 0.00000 0.01832 0.01270 1.94283 A31 1.96890 -0.00095 0.00000 -0.00503 -0.00759 1.96131 A32 2.06703 -0.00390 0.00000 -0.10148 -0.10234 1.96469 A33 1.72396 0.00442 0.00000 0.10008 0.10097 1.82493 A34 1.91229 0.00109 0.00000 0.01112 0.00810 1.92039 A35 1.93014 0.00043 0.00000 0.01084 0.00833 1.93847 A36 1.84596 -0.00053 0.00000 -0.00040 0.00297 1.84893 A37 2.14906 -0.00227 0.00000 -0.06949 -0.06921 2.07985 A38 2.22784 -0.00043 0.00000 -0.00191 -0.00224 2.22560 A39 0.98908 0.00094 0.00000 0.00541 0.00525 0.99433 A40 1.87451 0.00103 0.00000 0.00127 0.00101 1.87553 A41 1.53452 0.00080 0.00000 0.02500 0.02470 1.55923 A42 1.87448 0.00027 0.00000 0.00296 0.00289 1.87738 A43 1.55717 -0.00023 0.00000 -0.00929 -0.00943 1.54774 A44 1.86183 -0.00063 0.00000 -0.00167 -0.00162 1.86021 A45 1.88856 -0.00041 0.00000 -0.00008 0.00014 1.88871 A46 1.89785 0.00054 0.00000 -0.00124 -0.00151 1.89634 A47 1.88855 0.00030 0.00000 -0.00182 -0.00183 1.88672 A48 1.89787 0.00030 0.00000 0.00628 0.00626 1.90413 A49 2.02280 -0.00016 0.00000 -0.00157 -0.00154 2.02127 A50 1.70212 -0.00060 0.00000 0.00804 0.00807 1.71019 A51 2.11457 -0.00093 0.00000 -0.00051 -0.00048 2.11409 A52 2.05854 0.00150 0.00000 -0.00047 -0.00055 2.05799 A53 2.09691 -0.00040 0.00000 0.00178 0.00186 2.09877 A54 2.05851 -0.00153 0.00000 0.00181 0.00129 2.05980 A55 2.11458 0.00088 0.00000 -0.00116 -0.00091 2.11367 A56 2.09693 0.00052 0.00000 -0.00104 -0.00080 2.09613 D1 3.13455 -0.00023 0.00000 0.01555 0.01532 -3.13332 D2 1.10264 0.00143 0.00000 0.02684 0.02688 1.12952 D3 -1.01714 -0.00061 0.00000 0.01556 0.01504 -1.00210 D4 -0.81782 -0.00024 0.00000 0.01494 0.01493 -0.80290 D5 -2.84973 0.00142 0.00000 0.02623 0.02649 -2.82324 D6 1.31368 -0.00062 0.00000 0.01495 0.01465 1.32833 D7 1.12397 0.00058 0.00000 0.01759 0.01739 1.14137 D8 -0.90793 0.00224 0.00000 0.02888 0.02896 -0.87898 D9 -3.02771 0.00020 0.00000 0.01760 0.01712 -3.01059 D10 0.00026 -0.00007 0.00000 -0.01309 -0.01295 -0.01269 D11 1.80671 -0.00068 0.00000 0.01077 0.01083 1.81754 D12 -1.93285 -0.00040 0.00000 -0.01366 -0.01337 -1.94622 D13 -1.80638 0.00017 0.00000 0.00739 0.00741 -1.79897 D14 0.00007 -0.00044 0.00000 0.03124 0.03119 0.03126 D15 2.54369 -0.00016 0.00000 0.00681 0.00699 2.55068 D16 1.93344 0.00121 0.00000 -0.00582 -0.00616 1.92728 D17 -2.54329 0.00060 0.00000 0.01803 0.01762 -2.52567 D18 0.00034 0.00088 0.00000 -0.00640 -0.00659 -0.00625 D19 0.41132 -0.00015 0.00000 0.00654 0.00672 0.41804 D20 1.95645 -0.00015 0.00000 0.00453 0.00453 1.96098 D21 -1.58101 -0.00076 0.00000 0.00778 0.00818 -1.57283 D22 -0.03588 -0.00076 0.00000 0.00576 0.00599 -0.02988 D23 2.02737 0.00014 0.00000 -0.00343 -0.00332 2.02405 D24 -2.71068 0.00014 0.00000 -0.00544 -0.00550 -2.71619 D25 -1.17319 -0.00357 0.00000 -0.06173 -0.06106 -1.23425 D26 2.84361 -0.00032 0.00000 0.02820 0.02533 2.86894 D27 0.86542 -0.00101 0.00000 0.00377 0.00461 0.87003 D28 -2.95952 -0.00246 0.00000 -0.05303 -0.05228 -3.01180 D29 1.05728 0.00079 0.00000 0.03690 0.03411 1.09139 D30 -0.92091 0.00010 0.00000 0.01247 0.01340 -0.90752 D31 0.58685 -0.00470 0.00000 -0.09564 -0.09518 0.49167 D32 -1.67954 -0.00145 0.00000 -0.00571 -0.00879 -1.68833 D33 2.62546 -0.00214 0.00000 -0.03013 -0.02951 2.59595 D34 1.16011 -0.00183 0.00000 -0.02997 -0.02992 1.13019 D35 -1.80806 -0.00109 0.00000 -0.02730 -0.02715 -1.83521 D36 2.95439 -0.00128 0.00000 -0.01631 -0.01665 2.93774 D37 -0.01377 -0.00055 0.00000 -0.01364 -0.01389 -0.02766 D38 -0.61593 0.00100 0.00000 0.02887 0.02887 -0.58706 D39 2.69910 0.00174 0.00000 0.03155 0.03163 2.73073 D40 -3.13501 -0.00052 0.00000 0.01177 0.01178 -3.12323 D41 0.81730 -0.00027 0.00000 0.01193 0.01184 0.82914 D42 -1.12449 0.00025 0.00000 0.01474 0.01459 -1.10990 D43 -1.10316 0.00065 0.00000 0.02319 0.02317 -1.07999 D44 2.84915 0.00091 0.00000 0.02335 0.02323 2.87238 D45 0.90736 0.00143 0.00000 0.02616 0.02598 0.93334 D46 1.01669 -0.00081 0.00000 0.01075 0.01091 1.02760 D47 -1.31419 -0.00056 0.00000 0.01092 0.01097 -1.30322 D48 3.02720 -0.00004 0.00000 0.01373 0.01373 3.04093 D49 -3.11223 -0.00164 0.00000 -0.00207 0.00004 -3.11219 D50 -1.14956 0.00033 0.00000 0.04200 0.03840 -1.11116 D51 1.17347 -0.00251 0.00000 -0.05486 -0.05521 1.11826 D52 -1.32607 -0.00115 0.00000 0.00495 0.00744 -1.31863 D53 0.63660 0.00083 0.00000 0.04903 0.04581 0.68241 D54 2.95962 -0.00202 0.00000 -0.04783 -0.04780 2.91182 D55 1.41108 -0.00283 0.00000 -0.03395 -0.03176 1.37932 D56 -2.90943 -0.00085 0.00000 0.01012 0.00660 -2.90283 D57 -0.58641 -0.00370 0.00000 -0.08674 -0.08701 -0.67341 D58 1.80821 -0.00067 0.00000 -0.01877 -0.01878 1.78943 D59 -1.16000 -0.00169 0.00000 -0.02419 -0.02447 -1.18447 D60 0.01395 -0.00069 0.00000 -0.01581 -0.01603 -0.00207 D61 -2.95425 -0.00171 0.00000 -0.02123 -0.02172 -2.97597 D62 -2.69928 0.00096 0.00000 0.02440 0.02436 -2.67492 D63 0.61570 -0.00006 0.00000 0.01898 0.01867 0.63437 D64 0.03534 -0.00060 0.00000 0.00448 0.00456 0.03991 D65 -1.95686 -0.00030 0.00000 -0.00024 0.00065 -1.95621 D66 2.71040 -0.00033 0.00000 -0.01564 -0.01545 2.69495 D67 -0.00027 0.00657 0.00000 0.11872 0.11882 0.11855 D68 2.34262 0.00122 0.00000 -0.01886 -0.01995 2.32268 D69 -1.91244 0.00148 0.00000 -0.00645 -0.00647 -1.91892 D70 -1.85531 -0.00315 0.00000 -0.03468 -0.03432 -1.88964 D71 0.48758 -0.00850 0.00000 -0.17226 -0.17309 0.31449 D72 2.51569 -0.00825 0.00000 -0.15985 -0.15961 2.35608 D73 2.39969 -0.00137 0.00000 -0.03501 -0.03564 2.36405 D74 -1.54060 -0.00673 0.00000 -0.17259 -0.17440 -1.71501 D75 0.48752 -0.00647 0.00000 -0.16018 -0.16093 0.32659 D76 -0.74201 0.00018 0.00000 0.00870 0.00743 -0.73458 D77 -1.98159 0.00045 0.00000 0.04338 0.04284 -1.93876 D78 1.32604 0.00152 0.00000 0.05827 0.05880 1.38484 D79 0.08646 0.00179 0.00000 0.09296 0.09421 0.18067 D80 -2.88821 0.00274 0.00000 0.07698 0.07471 -2.81350 D81 2.15539 0.00301 0.00000 0.11167 0.11012 2.26551 D82 0.09625 -0.00083 0.00000 -0.03514 -0.03539 0.06086 D83 -1.77899 -0.00109 0.00000 -0.03786 -0.03791 -1.81690 D84 2.12679 -0.00006 0.00000 -0.00684 -0.00695 2.11984 D85 0.25155 -0.00032 0.00000 -0.00955 -0.00948 0.24208 D86 1.55673 -0.00175 0.00000 -0.07580 -0.07586 1.48087 D87 -0.33864 0.00054 0.00000 0.01297 0.01283 -0.32580 D88 -0.05624 0.00014 0.00000 -0.00080 -0.00073 -0.05696 D89 -2.08470 0.00032 0.00000 0.00222 0.00216 -2.08255 D90 1.98779 0.00044 0.00000 0.00504 0.00498 1.99277 D91 0.05644 0.00036 0.00000 -0.00290 -0.00309 0.05334 D92 2.08491 -0.00029 0.00000 -0.00476 -0.00466 2.08025 D93 -1.98758 -0.00009 0.00000 -0.00376 -0.00365 -1.99123 D94 1.58494 0.00112 0.00000 0.02030 0.01976 1.60470 D95 -2.66977 0.00047 0.00000 0.01845 0.01819 -2.65158 D96 -0.45908 0.00066 0.00000 0.01944 0.01920 -0.43987 D97 -1.56691 -0.00049 0.00000 -0.01472 -0.01455 -1.58146 D98 0.45399 -0.00077 0.00000 -0.01398 -0.01391 0.44008 D99 2.58513 -0.00026 0.00000 -0.01254 -0.01248 2.57265 D100 0.00008 0.00066 0.00000 0.00361 0.00379 0.00387 D101 2.97006 -0.00003 0.00000 0.00094 0.00104 2.97110 D102 -2.96995 -0.00029 0.00000 -0.00152 -0.00161 -2.97157 D103 0.00003 -0.00098 0.00000 -0.00419 -0.00436 -0.00433 Item Value Threshold Converged? Maximum Force 0.009525 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.182071 0.001800 NO RMS Displacement 0.031089 0.001200 NO Predicted change in Energy=-8.963643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156817 0.242375 0.006698 2 6 0 1.921245 -0.423403 1.108027 3 6 0 1.851297 2.285842 1.079867 4 6 0 0.164093 1.643903 0.003716 5 1 0 0.418811 -0.479906 -0.740424 6 1 0 0.413533 2.352399 -0.765472 7 1 0 1.678793 3.357775 0.987194 8 1 0 1.780760 -1.499731 1.015907 9 6 0 1.515168 1.696986 2.426923 10 1 0 2.357212 2.019739 3.083903 11 1 0 0.601713 2.125774 2.870434 12 6 0 1.464392 0.158319 2.419075 13 1 0 2.026899 -0.242682 3.279111 14 1 0 0.418285 -0.208842 2.539367 15 8 0 -0.904220 2.118868 0.797954 16 8 0 -0.913639 -0.209612 0.811332 17 6 0 -1.574190 0.963096 1.362280 18 1 0 -2.615105 0.964609 1.011860 19 1 0 -1.436249 0.974491 2.453159 20 6 0 2.798594 1.646476 0.281740 21 1 0 3.381786 2.198491 -0.447949 22 6 0 2.834156 0.241659 0.300208 23 1 0 3.443155 -0.297126 -0.419343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.183894 0.000000 3 C 2.863340 2.710295 0.000000 4 C 1.401550 2.929307 2.101630 0.000000 5 H 1.071692 2.382703 3.607609 2.264771 0.000000 6 H 2.261493 3.672638 2.340272 1.075099 2.832420 7 H 3.603262 3.790870 1.089673 2.489760 4.393178 8 H 2.586625 1.089359 3.786771 3.677034 2.445332 9 C 3.133448 2.529908 1.508076 2.774915 3.996617 10 H 4.179707 3.172238 2.083967 3.799813 4.962973 11 H 3.456314 3.368316 2.189341 2.939691 4.456604 12 C 2.745247 1.505311 2.543527 3.119567 3.388659 13 H 3.800155 2.181153 3.355733 4.213961 4.335768 14 H 2.585803 2.086543 3.226006 3.150684 3.290974 15 O 2.296325 3.813469 2.774930 1.413400 3.297066 16 O 1.413366 2.858374 3.734204 2.291128 2.063111 17 C 2.313747 3.768964 3.682849 2.308858 3.236615 18 H 3.035708 4.744923 4.658222 3.033436 3.789693 19 H 3.009821 3.877661 3.796516 3.001496 3.969319 20 C 3.004353 2.395181 1.393975 2.649132 3.351073 21 H 3.799147 3.380617 2.164313 3.296228 4.004818 22 C 2.693379 1.388627 2.398450 3.030417 2.727171 23 H 3.357468 2.159864 3.384282 3.833904 3.046827 6 7 8 9 10 6 H 0.000000 7 H 2.384009 0.000000 8 H 4.458870 4.858661 0.000000 9 C 3.440138 2.204045 3.504355 0.000000 10 H 4.325071 2.578136 4.122569 1.115720 0.000000 11 H 3.647819 2.494899 4.239542 1.102253 1.771607 12 C 4.007447 3.511805 2.195017 1.539525 2.168872 13 H 5.069127 4.282214 2.600548 2.179543 2.294724 14 H 4.181141 4.088873 2.417367 2.201812 3.003753 15 O 2.057987 2.871003 4.511195 2.947026 3.984010 16 O 3.288099 4.413375 2.994335 3.484875 4.564324 17 C 3.226226 4.056732 4.176264 3.349058 4.420000 18 H 3.775913 4.915832 5.039505 4.426955 5.489134 19 H 3.959786 4.187193 4.305417 3.038676 3.985063 20 C 2.698795 2.163369 3.387272 2.500309 2.861164 21 H 2.989153 2.510730 4.287540 3.464197 3.681804 22 C 3.383831 3.393670 2.157385 2.894931 3.337364 23 H 4.039604 4.295303 2.503949 3.974273 4.338187 11 12 13 14 15 11 H 0.000000 12 C 2.195181 0.000000 13 H 2.794237 1.103122 0.000000 14 H 2.365097 1.115176 1.770877 0.000000 15 O 2.561846 3.475933 4.508273 3.193709 0.000000 16 O 3.462690 2.894001 3.838983 2.181772 2.328537 17 C 2.891522 3.316242 4.253938 2.594018 1.450218 18 H 3.892366 4.390063 5.305297 3.593288 2.074896 19 H 2.377574 3.013473 3.762593 2.201591 2.081432 20 C 3.428899 2.926244 3.626109 3.768947 3.768350 21 H 4.329638 4.007309 4.656825 4.847850 4.464131 22 C 3.890984 2.524440 3.124118 3.324638 4.212733 23 H 4.976633 3.489921 3.960720 4.232210 5.120401 16 17 18 19 20 16 O 0.000000 17 C 1.454344 0.000000 18 H 2.077015 1.098317 0.000000 19 H 2.090650 1.099624 1.862026 0.000000 20 C 4.184042 4.555855 5.505102 4.806300 0.000000 21 H 5.082856 5.418933 6.294141 5.755699 1.085025 22 C 3.809312 4.591512 5.542882 4.838243 1.405389 23 H 4.528120 5.471389 6.351600 5.803177 2.164386 21 22 23 21 H 0.000000 22 C 2.165370 0.000000 23 H 2.496535 1.085782 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 0.618348 0.654544 -1.028508 2 6 0 -1.147762 1.356327 0.047480 3 6 0 -1.045311 -1.349665 0.160651 4 6 0 0.627955 -0.745204 -0.958123 5 1 0 0.343468 1.333569 -1.810742 6 1 0 0.382757 -1.495902 -1.687621 7 1 0 -0.860417 -2.422880 0.123106 8 1 0 -1.020785 2.427928 -0.101696 9 6 0 -0.708740 -0.687145 1.472932 10 1 0 -1.543125 -0.984909 2.151142 11 1 0 0.212298 -1.081352 1.932555 12 6 0 -0.676566 0.849488 1.384286 13 1 0 -1.239025 1.288355 2.225662 14 1 0 0.365698 1.234710 1.478672 15 8 0 1.706365 -1.165329 -0.146812 16 8 0 1.687781 1.160604 -0.255321 17 6 0 2.365511 0.026208 0.352086 18 1 0 3.404383 0.018568 -0.004269 19 1 0 2.233851 0.070353 1.442906 20 6 0 -2.004719 -0.764158 -0.663899 21 1 0 -2.585305 -1.360451 -1.360057 22 6 0 -2.057113 0.639183 -0.718726 23 1 0 -2.676600 1.132344 -1.461660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9075924 1.0982417 1.0217690 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5315624562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 0.031325 -0.001943 -0.008094 Ang= 3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.322113695250E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 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 -0.002334763 0.000348414 -0.000967469 2 6 0.004551183 -0.001336515 0.001222493 3 6 -0.004455183 -0.000807979 -0.002496517 4 6 0.002448451 0.000848525 0.000717230 5 1 0.000335188 -0.000313512 0.000393421 6 1 -0.000483169 -0.000260542 -0.000521869 7 1 0.000057482 0.000160417 0.000400061 8 1 0.000145510 -0.000089245 -0.000278444 9 6 0.009287799 -0.000095329 0.003323371 10 1 -0.001768991 -0.000273200 0.003584000 11 1 -0.001457585 0.000411624 -0.002984611 12 6 -0.009132483 0.000226057 -0.005171199 13 1 0.002786029 -0.001488423 -0.002400612 14 1 -0.000635781 0.001798603 0.007577398 15 8 -0.000233371 0.000262331 -0.000156911 16 8 0.000550338 -0.000232881 -0.000369577 17 6 -0.000065449 0.000289300 0.000077841 18 1 -0.000018969 -0.000149842 0.000058974 19 1 0.000153818 -0.000534023 -0.001097731 20 6 0.000795971 0.000520876 -0.000365841 21 1 -0.000028332 0.000000713 -0.000011899 22 6 -0.000550487 0.000726619 -0.000560224 23 1 0.000052793 -0.000011987 0.000028117 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287799 RMS 0.002352069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537236 RMS 0.000590250 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 --- -0.09635 0.00099 0.00153 0.00250 0.00299 Eigenvalues --- 0.00715 0.01068 0.01165 0.01314 0.01332 Eigenvalues --- 0.01594 0.01818 0.02024 0.02149 0.02309 Eigenvalues --- 0.02547 0.02702 0.02721 0.02849 0.03089 Eigenvalues --- 0.03589 0.03704 0.03833 0.04046 0.04481 Eigenvalues --- 0.04589 0.04655 0.04912 0.05443 0.05752 Eigenvalues --- 0.05874 0.06904 0.07331 0.07612 0.09425 Eigenvalues --- 0.09699 0.10237 0.10482 0.12347 0.14163 Eigenvalues --- 0.20169 0.20536 0.20763 0.22103 0.23468 Eigenvalues --- 0.24521 0.25139 0.25764 0.26123 0.26320 Eigenvalues --- 0.26497 0.26833 0.27590 0.28231 0.29348 Eigenvalues --- 0.30197 0.31756 0.33305 0.34670 0.40327 Eigenvalues --- 0.47976 0.48664 0.58025 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59474 0.53930 -0.16165 0.16008 -0.14636 R11 R7 D15 D66 D39 1 -0.14525 -0.14363 0.12446 0.11329 0.10271 RFO step: Lambda0=3.177434789D-07 Lambda=-2.94161585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02372062 RMS(Int)= 0.00130681 Iteration 2 RMS(Cart)= 0.00092118 RMS(Int)= 0.00069148 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00069148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12696 0.00119 0.00000 0.03896 0.03715 4.16411 R2 2.64854 0.00030 0.00000 -0.00114 -0.00127 2.64728 R3 2.02520 0.00002 0.00000 -0.00113 -0.00113 2.02408 R4 2.67087 0.00032 0.00000 -0.00862 -0.00953 2.66134 R5 2.05859 0.00009 0.00000 -0.00103 -0.00103 2.05756 R6 2.84463 0.00083 0.00000 -0.00078 -0.00060 2.84403 R7 2.62413 0.00040 0.00000 -0.00248 -0.00260 2.62153 R8 3.97151 -0.00099 0.00000 -0.03217 -0.03187 3.93964 R9 2.05918 0.00011 0.00000 0.00157 0.00157 2.06075 R10 2.84985 0.00126 0.00000 0.00552 0.00607 2.85592 R11 2.63423 0.00058 0.00000 0.00009 -0.00001 2.63422 R12 2.03164 0.00009 0.00000 0.00143 0.00143 2.03307 R13 2.67094 0.00018 0.00000 0.00495 0.00484 2.67578 R14 2.10840 0.00070 0.00000 -0.00864 -0.00864 2.09977 R15 2.08296 0.00017 0.00000 0.00727 0.00727 2.09022 R16 2.90928 0.00035 0.00000 0.00276 0.00310 2.91238 R17 2.08460 0.00009 0.00000 0.00880 0.00880 2.09340 R18 2.10738 0.00022 0.00000 -0.00582 -0.00448 2.10290 R19 4.12295 0.00037 0.00000 0.13784 0.13988 4.26283 R20 4.16040 -0.00032 0.00000 0.02248 0.02311 4.18351 R21 2.74052 0.00010 0.00000 -0.00018 -0.00022 2.74030 R22 2.74831 0.00013 0.00000 0.00055 -0.00087 2.74744 R23 2.07552 0.00000 0.00000 -0.00033 -0.00033 2.07519 R24 2.07799 0.00011 0.00000 -0.00319 -0.00445 2.07353 R25 2.05040 -0.00001 0.00000 -0.00079 -0.00079 2.04961 R26 2.65580 0.00017 0.00000 0.00141 0.00118 2.65698 R27 2.05183 0.00002 0.00000 0.00057 0.00057 2.05240 A1 1.87731 -0.00004 0.00000 -0.01031 -0.00975 1.86756 A2 1.51936 -0.00021 0.00000 -0.02112 -0.02128 1.49808 A3 1.80012 0.00015 0.00000 -0.00665 -0.00741 1.79271 A4 2.30662 0.00006 0.00000 0.01061 0.01030 2.31693 A5 1.90174 -0.00009 0.00000 0.00702 0.00689 1.90863 A6 1.94605 0.00011 0.00000 0.00352 0.00324 1.94929 A7 1.72579 0.00021 0.00000 0.00211 0.00183 1.72762 A8 1.64707 -0.00077 0.00000 -0.00544 -0.00504 1.64204 A9 1.66270 -0.00009 0.00000 -0.00733 -0.00746 1.65524 A10 2.00021 -0.00015 0.00000 0.00327 0.00300 2.00321 A11 2.10458 -0.00003 0.00000 0.00100 0.00092 2.10550 A12 2.11894 0.00041 0.00000 -0.00030 -0.00001 2.11893 A13 1.70100 -0.00011 0.00000 -0.00035 -0.00019 1.70081 A14 1.73066 0.00046 0.00000 0.01000 0.01029 1.74095 A15 1.68332 0.00015 0.00000 0.00266 0.00241 1.68572 A16 2.00953 -0.00007 0.00000 -0.00785 -0.00797 2.00156 A17 2.10608 -0.00003 0.00000 -0.00010 -0.00010 2.10598 A18 2.07578 -0.00012 0.00000 0.00247 0.00243 2.07821 A19 1.88443 0.00009 0.00000 0.00969 0.00909 1.89353 A20 2.29391 -0.00013 0.00000 -0.01069 -0.01103 2.28288 A21 1.90807 -0.00003 0.00000 -0.00508 -0.00512 1.90296 A22 1.54959 0.00021 0.00000 0.02206 0.02265 1.57224 A23 1.78894 0.00000 0.00000 -0.00281 -0.00266 1.78628 A24 1.93473 -0.00002 0.00000 -0.00218 -0.00235 1.93238 A25 1.81811 0.00223 0.00000 0.04795 0.04750 1.86561 A26 1.97384 -0.00159 0.00000 -0.04257 -0.04296 1.93088 A27 1.97474 -0.00028 0.00000 -0.00662 -0.00668 1.96806 A28 1.85040 -0.00024 0.00000 0.00421 0.00507 1.85548 A29 1.89337 -0.00026 0.00000 0.01530 0.01505 1.90842 A30 1.94283 0.00031 0.00000 -0.01044 -0.01215 1.93068 A31 1.96131 -0.00004 0.00000 0.00463 0.00425 1.96556 A32 1.96469 -0.00138 0.00000 -0.06146 -0.06263 1.90206 A33 1.82493 0.00137 0.00000 0.06941 0.07098 1.89592 A34 1.92039 0.00004 0.00000 -0.00287 -0.00307 1.91732 A35 1.93847 0.00010 0.00000 -0.00792 -0.01055 1.92792 A36 1.84893 -0.00003 0.00000 0.00114 0.00238 1.85131 A37 2.07985 -0.00089 0.00000 -0.09337 -0.09343 1.98642 A38 2.22560 -0.00009 0.00000 -0.02631 -0.02987 2.19572 A39 0.99433 0.00007 0.00000 -0.02319 -0.02420 0.97012 A40 1.87553 0.00009 0.00000 -0.00124 -0.00184 1.87369 A41 1.55923 0.00040 0.00000 0.02760 0.02731 1.58653 A42 1.87738 0.00006 0.00000 -0.00249 -0.00229 1.87509 A43 1.54774 -0.00015 0.00000 -0.00697 -0.00710 1.54064 A44 1.86021 -0.00002 0.00000 0.00150 0.00185 1.86205 A45 1.88871 -0.00002 0.00000 0.00140 0.00159 1.89030 A46 1.89634 0.00005 0.00000 0.00012 0.00030 1.89664 A47 1.88672 -0.00002 0.00000 -0.00001 -0.00002 1.88670 A48 1.90413 0.00005 0.00000 -0.00503 -0.00571 1.89842 A49 2.02127 -0.00003 0.00000 0.00207 0.00208 2.02334 A50 1.71019 0.00015 0.00000 0.04561 0.04685 1.75704 A51 2.11409 -0.00001 0.00000 0.00242 0.00243 2.11652 A52 2.05799 0.00000 0.00000 -0.00471 -0.00475 2.05325 A53 2.09877 0.00002 0.00000 0.00127 0.00129 2.10006 A54 2.05980 -0.00002 0.00000 0.00460 0.00454 2.06435 A55 2.11367 0.00001 0.00000 -0.00123 -0.00122 2.11246 A56 2.09613 0.00000 0.00000 -0.00209 -0.00209 2.09404 D1 -3.13332 0.00019 0.00000 0.01032 0.01017 -3.12315 D2 1.12952 0.00047 0.00000 0.00777 0.00786 1.13738 D3 -1.00210 0.00019 0.00000 0.01001 0.00969 -0.99241 D4 -0.80290 0.00017 0.00000 0.01116 0.01125 -0.79164 D5 -2.82324 0.00045 0.00000 0.00861 0.00895 -2.81430 D6 1.32833 0.00016 0.00000 0.01085 0.01077 1.33910 D7 1.14137 0.00024 0.00000 0.00966 0.00968 1.15105 D8 -0.87898 0.00052 0.00000 0.00711 0.00737 -0.87160 D9 -3.01059 0.00024 0.00000 0.00935 0.00920 -3.00139 D10 -0.01269 -0.00019 0.00000 -0.01134 -0.01123 -0.02392 D11 1.81754 0.00013 0.00000 0.02424 0.02426 1.84180 D12 -1.94622 -0.00022 0.00000 -0.01046 -0.01017 -1.95640 D13 -1.79897 0.00012 0.00000 0.02394 0.02407 -1.77490 D14 0.03126 0.00044 0.00000 0.05953 0.05956 0.09082 D15 2.55068 0.00009 0.00000 0.02482 0.02513 2.57581 D16 1.92728 -0.00008 0.00000 -0.02079 -0.02137 1.90591 D17 -2.52567 0.00024 0.00000 0.01480 0.01412 -2.51155 D18 -0.00625 -0.00011 0.00000 -0.01991 -0.02032 -0.02657 D19 0.41804 0.00012 0.00000 0.00072 0.00171 0.41974 D20 1.96098 0.00009 0.00000 0.00221 0.00289 1.96387 D21 -1.57283 0.00013 0.00000 0.01273 0.01353 -1.55929 D22 -0.02988 0.00010 0.00000 0.01422 0.01472 -0.01517 D23 2.02405 -0.00002 0.00000 -0.02438 -0.02394 2.00012 D24 -2.71619 -0.00005 0.00000 -0.02289 -0.02275 -2.73894 D25 -1.23425 -0.00092 0.00000 0.00427 0.00413 -1.23012 D26 2.86894 0.00014 0.00000 0.05312 0.05191 2.92085 D27 0.87003 0.00004 0.00000 0.04104 0.04118 0.91121 D28 -3.01180 -0.00076 0.00000 0.00398 0.00401 -3.00778 D29 1.09139 0.00031 0.00000 0.05283 0.05180 1.14319 D30 -0.90752 0.00021 0.00000 0.04075 0.04107 -0.86645 D31 0.49167 -0.00144 0.00000 -0.00789 -0.00787 0.48380 D32 -1.68833 -0.00038 0.00000 0.04096 0.03992 -1.64841 D33 2.59595 -0.00047 0.00000 0.02888 0.02919 2.62514 D34 1.13019 -0.00045 0.00000 0.00041 0.00056 1.13075 D35 -1.83521 -0.00040 0.00000 -0.00767 -0.00740 -1.84261 D36 2.93774 -0.00026 0.00000 -0.00147 -0.00175 2.93599 D37 -0.02766 -0.00021 0.00000 -0.00955 -0.00971 -0.03737 D38 -0.58706 0.00045 0.00000 0.01154 0.01122 -0.57584 D39 2.73073 0.00050 0.00000 0.00345 0.00326 2.73399 D40 -3.12323 0.00015 0.00000 0.01331 0.01336 -3.10987 D41 0.82914 0.00018 0.00000 0.01281 0.01264 0.84178 D42 -1.10990 0.00015 0.00000 0.01016 0.00998 -1.09991 D43 -1.07999 0.00015 0.00000 0.00737 0.00741 -1.07258 D44 2.87238 0.00018 0.00000 0.00686 0.00668 2.87907 D45 0.93334 0.00015 0.00000 0.00422 0.00403 0.93738 D46 1.02760 0.00017 0.00000 0.01289 0.01297 1.04056 D47 -1.30322 0.00020 0.00000 0.01238 0.01224 -1.29098 D48 3.04093 0.00017 0.00000 0.00974 0.00959 3.05052 D49 -3.11219 0.00014 0.00000 0.04809 0.04815 -3.06404 D50 -1.11116 0.00041 0.00000 0.06097 0.06014 -1.05101 D51 1.11826 -0.00078 0.00000 0.00362 0.00323 1.12148 D52 -1.31863 0.00024 0.00000 0.05073 0.05103 -1.26760 D53 0.68241 0.00051 0.00000 0.06361 0.06302 0.74542 D54 2.91182 -0.00068 0.00000 0.00626 0.00610 2.91792 D55 1.37932 -0.00028 0.00000 0.03821 0.03834 1.41766 D56 -2.90283 -0.00001 0.00000 0.05109 0.05033 -2.85250 D57 -0.67341 -0.00120 0.00000 -0.00625 -0.00659 -0.68000 D58 1.78943 -0.00025 0.00000 -0.00984 -0.00990 1.77953 D59 -1.18447 -0.00036 0.00000 -0.00310 -0.00321 -1.18767 D60 -0.00207 -0.00021 0.00000 -0.01107 -0.01118 -0.01325 D61 -2.97597 -0.00032 0.00000 -0.00433 -0.00448 -2.98045 D62 -2.67492 0.00035 0.00000 0.00410 0.00426 -2.67066 D63 0.63437 0.00024 0.00000 0.01084 0.01096 0.64533 D64 0.03991 0.00008 0.00000 0.01747 0.01753 0.05744 D65 -1.95621 -0.00001 0.00000 0.00989 0.01057 -1.94564 D66 2.69495 -0.00024 0.00000 -0.01268 -0.01266 2.68229 D67 0.11855 0.00170 0.00000 0.00324 0.00350 0.12205 D68 2.32268 -0.00012 0.00000 -0.07655 -0.07705 2.24563 D69 -1.91892 -0.00006 0.00000 -0.08171 -0.08231 -2.00122 D70 -1.88964 -0.00072 0.00000 -0.06146 -0.06119 -1.95083 D71 0.31449 -0.00254 0.00000 -0.14124 -0.14174 0.17275 D72 2.35608 -0.00248 0.00000 -0.14641 -0.14700 2.20908 D73 2.36405 -0.00045 0.00000 -0.06984 -0.06939 2.29466 D74 -1.71501 -0.00227 0.00000 -0.14963 -0.14994 -1.86495 D75 0.32659 -0.00221 0.00000 -0.15479 -0.15520 0.17138 D76 -0.73458 0.00007 0.00000 -0.00178 -0.00223 -0.73681 D77 -1.93876 0.00055 0.00000 0.09305 0.09054 -1.84822 D78 1.38484 0.00092 0.00000 0.04186 0.04227 1.42712 D79 0.18067 0.00140 0.00000 0.13668 0.13504 0.31570 D80 -2.81350 0.00101 0.00000 0.03477 0.03431 -2.77919 D81 2.26551 0.00149 0.00000 0.12960 0.12707 2.39258 D82 0.06086 -0.00037 0.00000 -0.01598 -0.01766 0.04321 D83 -1.81690 -0.00042 0.00000 -0.01285 -0.01467 -1.83156 D84 2.11984 -0.00006 0.00000 -0.01384 -0.01337 2.10647 D85 0.24208 -0.00012 0.00000 -0.01072 -0.01038 0.23170 D86 1.48087 -0.00096 0.00000 -0.11608 -0.11524 1.36563 D87 -0.32580 0.00015 0.00000 0.01197 0.01116 -0.31464 D88 -0.05696 -0.00002 0.00000 -0.00854 -0.00841 -0.06537 D89 -2.08255 0.00003 0.00000 -0.00999 -0.01012 -2.09267 D90 1.99277 0.00005 0.00000 -0.01358 -0.01396 1.97881 D91 0.05334 -0.00005 0.00000 -0.00337 -0.00370 0.04965 D92 2.08025 -0.00010 0.00000 -0.00098 -0.00091 2.07934 D93 -1.99123 -0.00012 0.00000 -0.00174 -0.00212 -1.99335 D94 1.60470 0.00032 0.00000 0.02345 0.02277 1.62747 D95 -2.65158 0.00027 0.00000 0.02584 0.02556 -2.62602 D96 -0.43987 0.00025 0.00000 0.02508 0.02435 -0.41553 D97 -1.58146 -0.00019 0.00000 -0.00807 -0.00769 -1.58915 D98 0.44008 -0.00017 0.00000 -0.00895 -0.00843 0.43165 D99 2.57265 -0.00018 0.00000 -0.01146 -0.01148 2.56118 D100 0.00387 0.00010 0.00000 -0.01120 -0.01109 -0.00723 D101 2.97110 0.00005 0.00000 -0.00312 -0.00313 2.96797 D102 -2.97157 0.00000 0.00000 -0.00464 -0.00458 -2.97615 D103 -0.00433 -0.00005 0.00000 0.00344 0.00337 -0.00095 Item Value Threshold Converged? Maximum Force 0.002537 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.156038 0.001800 NO RMS Displacement 0.023744 0.001200 NO Predicted change in Energy=-1.859455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146306 0.248735 -0.000694 2 6 0 1.925434 -0.431644 1.107199 3 6 0 1.843566 2.276988 1.079461 4 6 0 0.174310 1.649334 -0.000304 5 1 0 0.418718 -0.483715 -0.733192 6 1 0 0.415504 2.347842 -0.782206 7 1 0 1.671432 3.350467 0.994545 8 1 0 1.785210 -1.507024 1.010200 9 6 0 1.509766 1.689320 2.431206 10 1 0 2.300524 2.027830 3.134602 11 1 0 0.557381 2.103502 2.811825 12 6 0 1.464502 0.148886 2.416983 13 1 0 2.097467 -0.253656 3.232143 14 1 0 0.431940 -0.211868 2.621939 15 8 0 -0.896668 2.132346 0.790046 16 8 0 -0.914074 -0.197163 0.811794 17 6 0 -1.566666 0.980120 1.361250 18 1 0 -2.610027 0.982936 1.018754 19 1 0 -1.418537 0.990890 2.448419 20 6 0 2.796501 1.644560 0.282529 21 1 0 3.378411 2.198602 -0.446023 22 6 0 2.830798 0.239049 0.297904 23 1 0 3.441511 -0.296834 -0.422815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203552 0.000000 3 C 2.856787 2.710011 0.000000 4 C 1.400879 2.936574 2.084767 0.000000 5 H 1.071095 2.379063 3.596857 2.268647 0.000000 6 H 2.255988 3.684466 2.347378 1.075853 2.831983 7 H 3.596840 3.792305 1.090504 2.474864 4.388089 8 H 2.605879 1.088813 3.785096 3.684931 2.440057 9 C 3.138223 2.534613 1.511288 2.774398 3.990724 10 H 4.199513 3.209371 2.120022 3.806793 4.980851 11 H 3.394025 3.347281 2.164591 2.874210 4.390907 12 C 2.755498 1.504994 2.541942 3.123973 3.378971 13 H 3.809286 2.139313 3.332066 4.215283 4.312192 14 H 2.678048 2.138519 3.250589 3.225926 3.366152 15 O 2.293699 3.826081 2.759269 1.415962 3.300647 16 O 1.408320 2.864447 3.714518 2.292080 2.060443 17 C 2.307399 3.775233 3.659365 2.309259 3.235931 18 H 3.029141 4.751765 4.638183 3.038930 3.793900 19 H 2.999614 3.873580 3.764228 2.994488 3.958865 20 C 3.008667 2.397804 1.393969 2.637404 3.348895 21 H 3.800896 3.382579 2.165409 3.281254 4.004632 22 C 2.701065 1.387253 2.395549 3.022377 2.720970 23 H 3.366632 2.158149 3.381541 3.826316 3.044427 6 7 8 9 10 6 H 0.000000 7 H 2.395717 0.000000 8 H 4.466410 4.858849 0.000000 9 C 3.457902 2.202168 3.508809 0.000000 10 H 4.358565 2.593254 4.156179 1.111149 0.000000 11 H 3.605121 2.469521 4.217739 1.106099 1.774389 12 C 4.021270 3.509454 2.196345 1.541164 2.178150 13 H 5.070680 4.263573 2.570110 2.182211 2.292580 14 H 4.259177 4.107917 2.471128 2.193764 2.961532 15 O 2.059178 2.849698 4.526141 2.946287 3.966094 16 O 3.284154 4.393623 3.006866 3.472221 4.547490 17 C 3.223984 4.029677 4.188579 3.333498 4.381510 18 H 3.776277 4.892513 5.051543 4.412108 5.448130 19 H 3.954993 4.150815 4.309530 3.010492 3.921416 20 C 2.701373 2.163993 3.388908 2.504896 2.920138 21 H 2.985651 2.513127 4.288420 3.468379 3.743244 22 C 3.383385 3.392693 2.156245 2.898170 3.395259 23 H 4.034873 4.294753 2.502284 3.977673 4.400128 11 12 13 14 15 11 H 0.000000 12 C 2.190729 0.000000 13 H 2.846880 1.107778 0.000000 14 H 2.326528 1.112805 1.774282 0.000000 15 O 2.490519 3.486568 4.541111 3.258277 0.000000 16 O 3.385021 2.890330 3.864022 2.255792 2.329675 17 C 2.806730 3.315645 4.295150 2.646620 1.450102 18 H 3.808313 4.387763 5.346845 3.640236 2.075824 19 H 2.296568 3.003643 3.811221 2.213820 2.079777 20 C 3.409050 2.926970 3.576604 3.809240 3.759655 21 H 4.310549 4.007641 4.602531 4.889218 4.450681 22 C 3.868386 2.522972 3.064358 3.370309 4.209606 23 H 4.954061 3.488794 3.894488 4.281970 5.117788 16 17 18 19 20 16 O 0.000000 17 C 1.453882 0.000000 18 H 2.076469 1.098141 0.000000 19 H 2.084345 1.097267 1.861089 0.000000 20 C 4.176175 4.543385 5.496391 4.783818 0.000000 21 H 5.074173 5.404140 6.283694 5.731237 1.084606 22 C 3.805053 4.584494 5.538553 4.821497 1.406014 23 H 4.528280 5.467663 6.351146 5.789844 2.163923 21 22 23 21 H 0.000000 22 C 2.166370 0.000000 23 H 2.496342 1.086083 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 0.622079 0.635610 -1.047125 2 6 0 -1.167555 1.353480 0.019417 3 6 0 -1.022130 -1.347368 0.188031 4 6 0 0.627025 -0.761519 -0.944807 5 1 0 0.329222 1.306312 -1.829197 6 1 0 0.398810 -1.520470 -1.672386 7 1 0 -0.825181 -2.419911 0.180264 8 1 0 -1.053100 2.421904 -0.156320 9 6 0 -0.696165 -0.655320 1.491414 10 1 0 -1.475569 -0.959941 2.222432 11 1 0 0.267401 -1.018565 1.895207 12 6 0 -0.687207 0.880627 1.365033 13 1 0 -1.325790 1.326678 2.152702 14 1 0 0.337497 1.279126 1.536834 15 8 0 1.712614 -1.160830 -0.128108 16 8 0 1.675324 1.163862 -0.275768 17 6 0 2.357890 0.045098 0.353712 18 1 0 3.399477 0.041497 0.005864 19 1 0 2.214950 0.110053 1.439688 20 6 0 -1.993253 -0.796826 -0.646819 21 1 0 -2.565245 -1.415730 -1.329573 22 6 0 -2.060527 0.604908 -0.733385 23 1 0 -2.686913 1.072649 -1.487332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9041397 1.1003401 1.0243133 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5908139463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010704 0.000039 -0.004323 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.502565925700E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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 -0.000030154 -0.000452373 -0.000772770 2 6 -0.000513238 -0.000412043 0.000020261 3 6 -0.000706292 -0.000007406 0.000202628 4 6 0.000874891 0.000989331 0.000247397 5 1 0.000226348 -0.000108621 -0.000002521 6 1 -0.000129476 0.000001162 -0.000109722 7 1 0.000162231 0.000049455 0.000129319 8 1 -0.000016456 -0.000105242 -0.000106771 9 6 0.001443061 -0.000338756 -0.000610573 10 1 -0.000711342 0.000076915 0.000843022 11 1 -0.000179437 0.000215363 -0.000467250 12 6 -0.001290843 0.000431464 -0.000812312 13 1 0.000373158 -0.000132079 -0.000134387 14 1 0.001262472 0.000017587 0.002070414 15 8 -0.000160030 0.000023937 -0.000117956 16 8 -0.000461949 -0.000606066 -0.000267373 17 6 -0.000605931 0.000480278 -0.000018786 18 1 -0.000071653 0.000034958 0.000007016 19 1 -0.000083088 -0.000292827 0.000260054 20 6 0.000298216 -0.000060983 -0.000171687 21 1 -0.000022879 0.000009724 -0.000038673 22 6 0.000300353 0.000220373 -0.000186328 23 1 0.000042038 -0.000034151 0.000036997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070414 RMS 0.000512994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728082 RMS 0.000170106 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 --- -0.09630 0.00095 0.00160 0.00243 0.00303 Eigenvalues --- 0.00710 0.01068 0.01160 0.01314 0.01370 Eigenvalues --- 0.01592 0.01828 0.02016 0.02146 0.02308 Eigenvalues --- 0.02550 0.02700 0.02739 0.02840 0.03087 Eigenvalues --- 0.03580 0.03686 0.03829 0.04043 0.04477 Eigenvalues --- 0.04586 0.04652 0.04907 0.05437 0.05748 Eigenvalues --- 0.05873 0.06892 0.07309 0.07591 0.09409 Eigenvalues --- 0.09682 0.10237 0.10481 0.12325 0.14149 Eigenvalues --- 0.20141 0.20517 0.20746 0.22064 0.23459 Eigenvalues --- 0.24509 0.25138 0.25762 0.26121 0.26318 Eigenvalues --- 0.26496 0.26831 0.27589 0.28227 0.29344 Eigenvalues --- 0.30189 0.31744 0.33299 0.34660 0.40322 Eigenvalues --- 0.47972 0.48661 0.58023 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59561 0.54017 -0.16135 0.16005 -0.14547 R11 R7 D15 D66 D39 1 -0.14480 -0.14396 0.12488 0.11451 0.10264 RFO step: Lambda0=1.057962931D-06 Lambda=-5.67466146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02595636 RMS(Int)= 0.00083384 Iteration 2 RMS(Cart)= 0.00073667 RMS(Int)= 0.00044501 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00044501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16411 -0.00006 0.00000 -0.06316 -0.06390 4.10021 R2 2.64728 0.00073 0.00000 0.00075 0.00057 2.64785 R3 2.02408 0.00013 0.00000 0.00281 0.00281 2.02688 R4 2.66134 0.00058 0.00000 0.00311 0.00214 2.66348 R5 2.05756 0.00012 0.00000 0.00117 0.00117 2.05873 R6 2.84403 0.00036 0.00000 0.00472 0.00497 2.84900 R7 2.62153 0.00048 0.00000 0.00354 0.00369 2.62522 R8 3.93964 -0.00009 0.00000 0.06838 0.06844 4.00808 R9 2.06075 0.00001 0.00000 -0.00056 -0.00056 2.06020 R10 2.85592 -0.00022 0.00000 -0.00450 -0.00430 2.85163 R11 2.63422 0.00033 0.00000 -0.00435 -0.00432 2.62990 R12 2.03307 0.00005 0.00000 -0.00250 -0.00250 2.03057 R13 2.67578 0.00034 0.00000 -0.00292 -0.00280 2.67298 R14 2.09977 0.00005 0.00000 -0.00112 -0.00112 2.09864 R15 2.09022 0.00007 0.00000 0.00346 0.00346 2.09368 R16 2.91238 -0.00001 0.00000 -0.00036 -0.00031 2.91207 R17 2.09340 0.00016 0.00000 0.00360 0.00360 2.09700 R18 2.10290 -0.00033 0.00000 -0.00522 -0.00428 2.09862 R19 4.26283 0.00068 0.00000 0.16499 0.16568 4.42851 R20 4.18351 0.00023 0.00000 0.04882 0.04945 4.23297 R21 2.74030 0.00035 0.00000 0.00299 0.00301 2.74331 R22 2.74744 0.00048 0.00000 -0.00217 -0.00333 2.74410 R23 2.07519 0.00007 0.00000 0.00005 0.00005 2.07523 R24 2.07353 0.00044 0.00000 -0.00012 -0.00080 2.07273 R25 2.04961 0.00002 0.00000 0.00069 0.00069 2.05030 R26 2.65698 0.00009 0.00000 0.00082 0.00100 2.65798 R27 2.05240 0.00002 0.00000 -0.00082 -0.00082 2.05158 A1 1.86756 -0.00003 0.00000 0.00722 0.00740 1.87496 A2 1.49808 -0.00002 0.00000 0.01465 0.01474 1.51283 A3 1.79271 -0.00009 0.00000 -0.00216 -0.00275 1.78996 A4 2.31693 0.00006 0.00000 -0.00725 -0.00729 2.30964 A5 1.90863 -0.00004 0.00000 -0.00064 -0.00064 1.90799 A6 1.94929 0.00005 0.00000 -0.00304 -0.00313 1.94617 A7 1.72762 0.00002 0.00000 -0.00826 -0.00832 1.71930 A8 1.64204 0.00002 0.00000 0.03015 0.03028 1.67232 A9 1.65524 -0.00001 0.00000 0.00863 0.00873 1.66396 A10 2.00321 0.00009 0.00000 -0.00081 -0.00074 2.00247 A11 2.10550 0.00000 0.00000 0.00011 0.00004 2.10554 A12 2.11893 -0.00009 0.00000 -0.01017 -0.01072 2.10822 A13 1.70081 0.00003 0.00000 0.01015 0.01011 1.71092 A14 1.74095 0.00002 0.00000 -0.03350 -0.03330 1.70765 A15 1.68572 0.00004 0.00000 -0.00712 -0.00692 1.67880 A16 2.00156 -0.00002 0.00000 -0.00067 -0.00061 2.00095 A17 2.10598 0.00002 0.00000 -0.00018 -0.00013 2.10584 A18 2.07821 -0.00003 0.00000 0.01475 0.01406 2.09227 A19 1.89353 -0.00003 0.00000 -0.00654 -0.00703 1.88649 A20 2.28288 0.00000 0.00000 0.01090 0.01063 2.29351 A21 1.90296 -0.00013 0.00000 0.00074 0.00067 1.90363 A22 1.57224 0.00007 0.00000 -0.02482 -0.02432 1.54792 A23 1.78628 0.00009 0.00000 0.00655 0.00661 1.79289 A24 1.93238 0.00007 0.00000 0.00539 0.00532 1.93770 A25 1.86561 0.00032 0.00000 0.01378 0.01378 1.87938 A26 1.93088 -0.00035 0.00000 -0.01187 -0.01149 1.91939 A27 1.96806 0.00027 0.00000 0.00359 0.00293 1.97099 A28 1.85548 -0.00014 0.00000 -0.00912 -0.00917 1.84631 A29 1.90842 -0.00016 0.00000 0.00183 0.00206 1.91048 A30 1.93068 0.00005 0.00000 0.00161 0.00165 1.93233 A31 1.96556 -0.00013 0.00000 0.00147 0.00047 1.96603 A32 1.90206 -0.00001 0.00000 -0.01366 -0.01376 1.88830 A33 1.89592 0.00019 0.00000 0.01889 0.02021 1.91613 A34 1.91732 0.00001 0.00000 -0.00184 -0.00140 1.91592 A35 1.92792 0.00016 0.00000 0.00106 0.00053 1.92845 A36 1.85131 -0.00023 0.00000 -0.00642 -0.00666 1.84465 A37 1.98642 -0.00020 0.00000 -0.07405 -0.07389 1.91253 A38 2.19572 -0.00001 0.00000 -0.02494 -0.02780 2.16792 A39 0.97012 0.00004 0.00000 -0.02832 -0.02864 0.94148 A40 1.87369 0.00021 0.00000 0.00055 0.00002 1.87371 A41 1.58653 -0.00002 0.00000 0.00227 0.00186 1.58839 A42 1.87509 0.00002 0.00000 -0.00011 0.00012 1.87521 A43 1.54064 -0.00007 0.00000 -0.01138 -0.01135 1.52929 A44 1.86205 -0.00005 0.00000 -0.00008 0.00018 1.86224 A45 1.89030 0.00006 0.00000 -0.00075 -0.00048 1.88982 A46 1.89664 0.00000 0.00000 0.00164 0.00166 1.89830 A47 1.88670 0.00003 0.00000 0.00124 0.00110 1.88780 A48 1.89842 -0.00012 0.00000 -0.00167 -0.00226 1.89616 A49 2.02334 0.00006 0.00000 -0.00038 -0.00017 2.02317 A50 1.75704 0.00012 0.00000 0.03849 0.03900 1.79604 A51 2.11652 0.00002 0.00000 -0.00065 -0.00059 2.11593 A52 2.05325 -0.00006 0.00000 0.00265 0.00253 2.05577 A53 2.10006 0.00004 0.00000 -0.00175 -0.00167 2.09839 A54 2.06435 0.00003 0.00000 -0.00277 -0.00278 2.06157 A55 2.11246 -0.00004 0.00000 0.00117 0.00118 2.11363 A56 2.09404 0.00002 0.00000 0.00152 0.00152 2.09556 D1 -3.12315 -0.00002 0.00000 -0.01704 -0.01727 -3.14042 D2 1.13738 -0.00011 0.00000 -0.02127 -0.02155 1.11583 D3 -0.99241 -0.00002 0.00000 -0.01651 -0.01684 -1.00924 D4 -0.79164 0.00004 0.00000 -0.01821 -0.01815 -0.80979 D5 -2.81430 -0.00006 0.00000 -0.02243 -0.02243 -2.83672 D6 1.33910 0.00003 0.00000 -0.01767 -0.01771 1.32139 D7 1.15105 0.00008 0.00000 -0.01821 -0.01823 1.13282 D8 -0.87160 -0.00001 0.00000 -0.02243 -0.02251 -0.89411 D9 -3.00139 0.00008 0.00000 -0.01767 -0.01780 -3.01919 D10 -0.02392 0.00005 0.00000 0.01800 0.01818 -0.00573 D11 1.84180 0.00012 0.00000 -0.01803 -0.01791 1.82390 D12 -1.95640 0.00003 0.00000 0.01325 0.01364 -1.94275 D13 -1.77490 0.00008 0.00000 -0.00686 -0.00688 -1.78178 D14 0.09082 0.00014 0.00000 -0.04289 -0.04297 0.04785 D15 2.57581 0.00005 0.00000 -0.01161 -0.01142 2.56439 D16 1.90591 -0.00008 0.00000 0.01875 0.01834 1.92425 D17 -2.51155 -0.00002 0.00000 -0.01728 -0.01775 -2.52930 D18 -0.02657 -0.00011 0.00000 0.01400 0.01380 -0.01276 D19 0.41974 0.00007 0.00000 0.00758 0.00780 0.42754 D20 1.96387 0.00000 0.00000 -0.00364 -0.00351 1.96036 D21 -1.55929 0.00017 0.00000 0.00070 0.00100 -1.55830 D22 -0.01517 0.00009 0.00000 -0.01052 -0.01031 -0.02548 D23 2.00012 0.00003 0.00000 0.02214 0.02219 2.02231 D24 -2.73894 -0.00005 0.00000 0.01092 0.01088 -2.72806 D25 -1.23012 -0.00002 0.00000 0.03473 0.03477 -1.19536 D26 2.92085 0.00006 0.00000 0.04577 0.04586 2.96671 D27 0.91121 0.00023 0.00000 0.05050 0.05042 0.96163 D28 -3.00778 -0.00006 0.00000 0.02940 0.02937 -2.97842 D29 1.14319 0.00001 0.00000 0.04044 0.04046 1.18365 D30 -0.86645 0.00019 0.00000 0.04518 0.04502 -0.82143 D31 0.48380 -0.00004 0.00000 0.06221 0.06203 0.54583 D32 -1.64841 0.00004 0.00000 0.07325 0.07312 -1.57529 D33 2.62514 0.00021 0.00000 0.07799 0.07768 2.70282 D34 1.13075 0.00003 0.00000 0.01773 0.01769 1.14844 D35 -1.84261 -0.00001 0.00000 0.01813 0.01811 -1.82450 D36 2.93599 0.00004 0.00000 0.01340 0.01333 2.94932 D37 -0.03737 -0.00001 0.00000 0.01380 0.01375 -0.02363 D38 -0.57584 0.00003 0.00000 -0.02166 -0.02158 -0.59742 D39 2.73399 -0.00001 0.00000 -0.02126 -0.02117 2.71282 D40 -3.10987 0.00005 0.00000 -0.01794 -0.01779 -3.12765 D41 0.84178 0.00003 0.00000 -0.01636 -0.01648 0.82530 D42 -1.09991 -0.00007 0.00000 -0.01663 -0.01674 -1.11666 D43 -1.07258 0.00003 0.00000 -0.02382 -0.02363 -1.09620 D44 2.87907 0.00001 0.00000 -0.02224 -0.02232 2.85675 D45 0.93738 -0.00009 0.00000 -0.02251 -0.02258 0.91479 D46 1.04056 0.00002 0.00000 -0.01836 -0.01825 1.02231 D47 -1.29098 -0.00001 0.00000 -0.01678 -0.01695 -1.30792 D48 3.05052 -0.00011 0.00000 -0.01704 -0.01721 3.03331 D49 -3.06404 0.00014 0.00000 0.05106 0.05082 -3.01322 D50 -1.05101 -0.00003 0.00000 0.04185 0.04165 -1.00937 D51 1.12148 -0.00003 0.00000 0.03754 0.03720 1.15868 D52 -1.26760 0.00017 0.00000 0.04528 0.04525 -1.22235 D53 0.74542 0.00001 0.00000 0.03608 0.03608 0.78150 D54 2.91792 0.00000 0.00000 0.03176 0.03163 2.94955 D55 1.41766 0.00010 0.00000 0.07545 0.07544 1.49310 D56 -2.85250 -0.00007 0.00000 0.06624 0.06627 -2.78623 D57 -0.68000 -0.00008 0.00000 0.06193 0.06182 -0.61818 D58 1.77953 -0.00001 0.00000 0.02037 0.02041 1.79993 D59 -1.18767 -0.00005 0.00000 0.01890 0.01884 -1.16883 D60 -0.01325 -0.00008 0.00000 0.01286 0.01280 -0.00045 D61 -2.98045 -0.00011 0.00000 0.01139 0.01124 -2.96922 D62 -2.67066 0.00002 0.00000 -0.01936 -0.01942 -2.69007 D63 0.64533 -0.00001 0.00000 -0.02083 -0.02098 0.62434 D64 0.05744 0.00009 0.00000 -0.01178 -0.01169 0.04574 D65 -1.94564 0.00014 0.00000 -0.00782 -0.00719 -1.95282 D66 2.68229 0.00001 0.00000 0.01547 0.01558 2.69787 D67 0.12205 0.00005 0.00000 -0.07773 -0.07751 0.04454 D68 2.24563 -0.00004 0.00000 -0.09553 -0.09573 2.14989 D69 -2.00122 -0.00022 0.00000 -0.10384 -0.10437 -2.10560 D70 -1.95083 -0.00041 0.00000 -0.09851 -0.09815 -2.04898 D71 0.17275 -0.00050 0.00000 -0.11630 -0.11637 0.05638 D72 2.20908 -0.00068 0.00000 -0.12461 -0.12501 2.08407 D73 2.29466 -0.00018 0.00000 -0.08944 -0.08918 2.20548 D74 -1.86495 -0.00026 0.00000 -0.10723 -0.10741 -1.97236 D75 0.17138 -0.00045 0.00000 -0.11554 -0.11605 0.05534 D76 -0.73681 0.00000 0.00000 0.00236 0.00329 -0.73352 D77 -1.84822 0.00007 0.00000 0.08429 0.08327 -1.76495 D78 1.42712 0.00007 0.00000 0.01770 0.01820 1.44532 D79 0.31570 0.00014 0.00000 0.09964 0.09819 0.41389 D80 -2.77919 0.00003 0.00000 0.01230 0.01293 -2.76626 D81 2.39258 0.00010 0.00000 0.09424 0.09292 2.48550 D82 0.04321 -0.00005 0.00000 -0.00464 -0.00547 0.03774 D83 -1.83156 -0.00007 0.00000 -0.00438 -0.00545 -1.83702 D84 2.10647 0.00006 0.00000 0.00122 0.00184 2.10831 D85 0.23170 0.00004 0.00000 0.00147 0.00185 0.23355 D86 1.36563 -0.00030 0.00000 -0.10912 -0.10806 1.25757 D87 -0.31464 -0.00005 0.00000 -0.00404 -0.00483 -0.31947 D88 -0.06537 -0.00004 0.00000 0.00519 0.00522 -0.06016 D89 -2.09267 -0.00008 0.00000 0.00415 0.00408 -2.08859 D90 1.97881 -0.00020 0.00000 0.00403 0.00351 1.98231 D91 0.04965 -0.00004 0.00000 0.00309 0.00297 0.05261 D92 2.07934 0.00002 0.00000 0.00280 0.00305 2.08239 D93 -1.99335 0.00004 0.00000 0.00206 0.00208 -1.99127 D94 1.62747 -0.00008 0.00000 0.00191 0.00135 1.62882 D95 -2.62602 -0.00002 0.00000 0.00162 0.00144 -2.62458 D96 -0.41553 0.00000 0.00000 0.00088 0.00046 -0.41507 D97 -1.58915 0.00018 0.00000 0.01483 0.01565 -1.57351 D98 0.43165 0.00006 0.00000 0.01472 0.01554 0.44719 D99 2.56118 0.00005 0.00000 0.01478 0.01509 2.57627 D100 -0.00723 0.00002 0.00000 0.00297 0.00303 -0.00420 D101 2.96797 0.00005 0.00000 0.00254 0.00259 2.97056 D102 -2.97615 -0.00001 0.00000 0.00140 0.00137 -2.97478 D103 -0.00095 0.00002 0.00000 0.00097 0.00093 -0.00002 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.136659 0.001800 NO RMS Displacement 0.026002 0.001200 NO Predicted change in Energy=-3.548891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150086 0.250634 -0.003278 2 6 0 1.894546 -0.425443 1.095603 3 6 0 1.876639 2.284567 1.087327 4 6 0 0.167653 1.651693 0.002243 5 1 0 0.417239 -0.472146 -0.749365 6 1 0 0.420850 2.362311 -0.762957 7 1 0 1.721410 3.360291 1.002026 8 1 0 1.738738 -1.499468 1.000434 9 6 0 1.499367 1.698514 2.425735 10 1 0 2.241342 2.054933 3.171233 11 1 0 0.522493 2.104592 2.754861 12 6 0 1.475543 0.157705 2.421238 13 1 0 2.160996 -0.230643 3.202734 14 1 0 0.466149 -0.216305 2.694256 15 8 0 -0.900541 2.124127 0.800064 16 8 0 -0.914117 -0.205531 0.800429 17 6 0 -1.569564 0.963507 1.359343 18 1 0 -2.612545 0.968283 1.015632 19 1 0 -1.422996 0.961503 2.446347 20 6 0 2.811741 1.636785 0.285614 21 1 0 3.405385 2.183002 -0.439916 22 6 0 2.816941 0.230257 0.289911 23 1 0 3.415953 -0.313665 -0.433946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169738 0.000000 3 C 2.882236 2.710082 0.000000 4 C 1.401179 2.914119 2.120982 0.000000 5 H 1.072580 2.364006 3.619772 2.266693 0.000000 6 H 2.260444 3.660273 2.355614 1.074532 2.834492 7 H 3.626246 3.790846 1.090209 2.516552 4.410873 8 H 2.567900 1.089432 3.787543 3.659850 2.421476 9 C 3.133212 2.537048 1.509015 2.765676 3.995500 10 H 4.207893 3.252811 2.128005 3.808580 5.008450 11 H 3.344126 3.322160 2.155637 2.812105 4.350892 12 C 2.764733 1.507625 2.542388 3.129554 3.401388 13 H 3.814957 2.132825 3.298801 4.214231 4.326441 14 H 2.755833 2.154007 3.290298 3.290204 3.453457 15 O 2.293284 3.794755 2.796603 1.414479 3.298167 16 O 1.409453 2.832680 3.751161 2.292729 2.060450 17 C 2.306972 3.741497 3.700744 2.309381 3.233440 18 H 3.030730 4.718340 4.678729 3.037023 3.790731 19 H 2.996762 3.841121 3.805919 2.996693 3.956562 20 C 3.014843 2.397939 1.391683 2.659270 3.354461 21 H 3.810730 3.382963 2.163296 3.310694 4.009312 22 C 2.683001 1.389207 2.395878 3.020258 2.707773 23 H 3.342124 2.160253 3.381504 3.821563 3.019419 6 7 8 9 10 6 H 0.000000 7 H 2.408856 0.000000 8 H 4.445189 4.859790 0.000000 9 C 3.430974 2.199489 3.509397 0.000000 10 H 4.345863 2.584521 4.195086 1.110554 0.000000 11 H 3.528711 2.467106 4.188856 1.107929 1.769258 12 C 4.013946 3.511576 2.198676 1.541000 2.179086 13 H 5.047596 4.234520 2.576497 2.182459 2.287206 14 H 4.313193 4.151068 2.476897 2.192299 2.921874 15 O 2.060545 2.905773 4.487357 2.929763 3.936834 16 O 3.289396 4.438663 2.958363 3.477342 4.548333 17 C 3.228399 4.086900 4.140039 3.331031 4.358574 18 H 3.782615 4.950257 5.002368 4.407885 5.421037 19 H 3.957482 4.210408 4.259530 3.013937 3.892097 20 C 2.709658 2.161606 3.390926 2.511225 2.971027 21 H 3.007316 2.510175 4.291026 3.475570 3.796287 22 C 3.375713 3.391815 2.158544 2.907495 3.458725 23 H 4.029855 4.293186 2.505319 3.987473 4.470714 11 12 13 14 15 11 H 0.000000 12 C 2.193167 0.000000 13 H 2.887665 1.109683 0.000000 14 H 2.322372 1.110540 1.769538 0.000000 15 O 2.417982 3.484364 4.548711 3.306573 0.000000 16 O 3.349675 2.910229 3.902309 2.343465 2.329697 17 C 2.761567 3.324096 4.329107 2.705195 1.451696 18 H 3.760928 4.398321 5.385864 3.701268 2.076873 19 H 2.277446 3.008031 3.852055 2.239990 2.082042 20 C 3.399512 2.921299 3.524251 3.838919 3.779312 21 H 4.303930 4.001539 4.543466 4.921261 4.481296 22 C 3.854038 2.519358 3.021131 3.392126 4.203175 23 H 4.938479 3.484172 3.848019 4.300752 5.108594 16 17 18 19 20 16 O 0.000000 17 C 1.452117 0.000000 18 H 2.075767 1.098166 0.000000 19 H 2.080858 1.096843 1.860650 0.000000 20 C 4.188219 4.560924 5.513864 4.801850 0.000000 21 H 5.089365 5.429053 6.309488 5.756373 1.084970 22 C 3.790954 4.574142 5.527266 4.812692 1.406544 23 H 4.503874 5.449994 6.331465 5.773869 2.164970 21 22 23 21 H 0.000000 22 C 2.166132 0.000000 23 H 2.496696 1.085649 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 0.624727 0.672185 -1.019347 2 6 0 -1.122961 1.355943 0.069606 3 6 0 -1.069436 -1.352777 0.136777 4 6 0 0.625625 -0.728282 -0.974681 5 1 0 0.344359 1.370297 -1.783847 6 1 0 0.377978 -1.463239 -1.718406 7 1 0 -0.900494 -2.428354 0.080662 8 1 0 -0.981777 2.428825 -0.056298 9 6 0 -0.693221 -0.724695 1.456285 10 1 0 -1.426704 -1.069771 2.215399 11 1 0 0.290546 -1.108671 1.791357 12 6 0 -0.689697 0.815566 1.408713 13 1 0 -1.376285 1.216646 2.182748 14 1 0 0.316041 1.210164 1.665779 15 8 0 1.703921 -1.164297 -0.169744 16 8 0 1.686841 1.164440 -0.234390 17 6 0 2.360402 0.020105 0.353367 18 1 0 3.401623 0.019301 0.004331 19 1 0 2.219257 0.050574 1.440664 20 6 0 -2.016979 -0.739874 -0.677652 21 1 0 -2.607004 -1.313830 -1.384478 22 6 0 -2.040666 0.666038 -0.712535 23 1 0 -2.650395 1.181679 -1.448047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025005 1.0988624 1.0232538 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4528084419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.021915 0.000114 0.005242 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.537399776374E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9999 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 0.000409602 0.000843455 -0.000762143 2 6 -0.000073686 -0.000029029 0.000737255 3 6 0.000334143 -0.000023478 0.000485768 4 6 -0.000310790 -0.000494340 -0.000487562 5 1 -0.000104622 0.000079594 -0.000028171 6 1 -0.000028223 -0.000037176 0.000146588 7 1 -0.000070368 -0.000128428 -0.000138657 8 1 -0.000084416 0.000096839 -0.000082800 9 6 0.000601923 0.000138111 0.000213407 10 1 -0.000113887 0.000032049 0.000061775 11 1 -0.000149620 -0.000178776 -0.000081552 12 6 0.000015866 0.000107195 -0.000687055 13 1 0.000116380 0.000190122 -0.000162130 14 1 0.000792512 -0.000059710 0.000068890 15 8 0.000217610 -0.000147381 -0.000126949 16 8 -0.000342755 -0.000937860 -0.000231619 17 6 -0.000454864 0.000560077 -0.000021737 18 1 -0.000046541 0.000108661 -0.000021639 19 1 -0.000067582 0.000064501 0.000465509 20 6 -0.000334119 0.000096340 0.000226332 21 1 -0.000045020 0.000006296 -0.000037685 22 6 -0.000207014 -0.000267087 0.000493708 23 1 -0.000054527 -0.000019974 -0.000029534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937860 RMS 0.000322558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669554 RMS 0.000144969 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09632 0.00099 0.00160 0.00238 0.00300 Eigenvalues --- 0.00705 0.01068 0.01159 0.01313 0.01372 Eigenvalues --- 0.01588 0.01826 0.02008 0.02146 0.02308 Eigenvalues --- 0.02549 0.02701 0.02737 0.02834 0.03083 Eigenvalues --- 0.03579 0.03682 0.03829 0.04044 0.04476 Eigenvalues --- 0.04589 0.04654 0.04905 0.05434 0.05747 Eigenvalues --- 0.05872 0.06886 0.07306 0.07600 0.09401 Eigenvalues --- 0.09675 0.10237 0.10481 0.12311 0.14124 Eigenvalues --- 0.20114 0.20484 0.20723 0.22028 0.23457 Eigenvalues --- 0.24489 0.25137 0.25760 0.26119 0.26315 Eigenvalues --- 0.26495 0.26830 0.27589 0.28223 0.29345 Eigenvalues --- 0.30176 0.31738 0.33294 0.34666 0.40320 Eigenvalues --- 0.47970 0.48657 0.58029 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59653 0.53993 -0.16116 0.16004 -0.14637 R11 R7 D15 D66 D39 1 -0.14561 -0.14319 0.12436 0.11385 0.10142 RFO step: Lambda0=4.023859009D-06 Lambda=-1.05689648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01266289 RMS(Int)= 0.00017285 Iteration 2 RMS(Cart)= 0.00017251 RMS(Int)= 0.00009041 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10021 0.00028 0.00000 -0.05047 -0.05057 4.04964 R2 2.64785 -0.00044 0.00000 -0.00090 -0.00094 2.64690 R3 2.02688 -0.00006 0.00000 0.00162 0.00162 2.02850 R4 2.66348 0.00043 0.00000 0.00541 0.00525 2.66873 R5 2.05873 -0.00008 0.00000 0.00034 0.00034 2.05907 R6 2.84900 -0.00067 0.00000 -0.00002 0.00012 2.84912 R7 2.62522 -0.00056 0.00000 0.00268 0.00269 2.62791 R8 4.00808 0.00034 0.00000 0.04592 0.04597 4.05405 R9 2.06020 -0.00011 0.00000 -0.00129 -0.00129 2.05890 R10 2.85163 -0.00021 0.00000 -0.00319 -0.00321 2.84842 R11 2.62990 -0.00041 0.00000 -0.00201 -0.00196 2.62794 R12 2.03057 -0.00014 0.00000 -0.00222 -0.00222 2.02836 R13 2.67298 -0.00006 0.00000 -0.00349 -0.00345 2.66953 R14 2.09864 -0.00002 0.00000 -0.00102 -0.00102 2.09763 R15 2.09368 0.00004 0.00000 0.00131 0.00131 2.09499 R16 2.91207 -0.00014 0.00000 -0.00001 -0.00007 2.91200 R17 2.09700 -0.00011 0.00000 0.00045 0.00045 2.09745 R18 2.09862 -0.00021 0.00000 -0.00403 -0.00395 2.09467 R19 4.42851 0.00038 0.00000 0.07837 0.07826 4.50677 R20 4.23297 0.00031 0.00000 0.02395 0.02407 4.25704 R21 2.74331 -0.00003 0.00000 0.00183 0.00189 2.74520 R22 2.74410 0.00049 0.00000 0.00094 0.00082 2.74492 R23 2.07523 0.00005 0.00000 0.00007 0.00007 2.07530 R24 2.07273 0.00042 0.00000 0.00244 0.00245 2.07519 R25 2.05030 0.00000 0.00000 0.00074 0.00074 2.05104 R26 2.65798 0.00002 0.00000 -0.00020 -0.00013 2.65785 R27 2.05158 0.00000 0.00000 -0.00056 -0.00056 2.05102 A1 1.87496 -0.00001 0.00000 0.00617 0.00610 1.88106 A2 1.51283 0.00013 0.00000 0.02129 0.02149 1.53432 A3 1.78996 -0.00023 0.00000 -0.00042 -0.00053 1.78943 A4 2.30964 0.00001 0.00000 -0.00823 -0.00852 2.30112 A5 1.90799 0.00006 0.00000 -0.00172 -0.00168 1.90631 A6 1.94617 -0.00004 0.00000 -0.00536 -0.00560 1.94057 A7 1.71930 -0.00004 0.00000 -0.00853 -0.00858 1.71072 A8 1.67232 0.00022 0.00000 0.02295 0.02301 1.69533 A9 1.66396 -0.00012 0.00000 0.00595 0.00605 1.67001 A10 2.00247 0.00012 0.00000 0.00113 0.00118 2.00365 A11 2.10554 0.00002 0.00000 0.00079 0.00076 2.10630 A12 2.10822 -0.00015 0.00000 -0.00984 -0.01011 2.09811 A13 1.71092 -0.00009 0.00000 -0.00094 -0.00091 1.71001 A14 1.70765 0.00024 0.00000 -0.00995 -0.00996 1.69769 A15 1.67880 -0.00017 0.00000 -0.00937 -0.00929 1.66951 A16 2.00095 0.00006 0.00000 0.00291 0.00286 2.00381 A17 2.10584 0.00004 0.00000 0.00081 0.00077 2.10661 A18 2.09227 -0.00010 0.00000 0.00509 0.00492 2.09719 A19 1.88649 0.00001 0.00000 -0.00558 -0.00564 1.88086 A20 2.29351 0.00000 0.00000 0.00786 0.00769 2.30119 A21 1.90363 0.00010 0.00000 0.00232 0.00225 1.90588 A22 1.54792 0.00007 0.00000 -0.01577 -0.01567 1.53225 A23 1.79289 -0.00023 0.00000 -0.00115 -0.00113 1.79176 A24 1.93770 -0.00004 0.00000 0.00359 0.00351 1.94122 A25 1.87938 0.00008 0.00000 0.00455 0.00457 1.88395 A26 1.91939 0.00013 0.00000 -0.00133 -0.00129 1.91810 A27 1.97099 -0.00019 0.00000 -0.00291 -0.00304 1.96795 A28 1.84631 -0.00001 0.00000 0.00046 0.00045 1.84676 A29 1.91048 0.00013 0.00000 0.00368 0.00377 1.91425 A30 1.93233 -0.00011 0.00000 -0.00392 -0.00396 1.92837 A31 1.96603 0.00027 0.00000 0.00377 0.00362 1.96964 A32 1.88830 -0.00009 0.00000 -0.00453 -0.00454 1.88377 A33 1.91613 -0.00010 0.00000 0.00182 0.00211 1.91823 A34 1.91592 -0.00011 0.00000 -0.00268 -0.00256 1.91336 A35 1.92845 -0.00007 0.00000 -0.00216 -0.00238 1.92607 A36 1.84465 0.00008 0.00000 0.00369 0.00369 1.84835 A37 1.91253 0.00011 0.00000 -0.02605 -0.02600 1.88653 A38 2.16792 0.00003 0.00000 -0.00374 -0.00426 2.16366 A39 0.94148 0.00008 0.00000 -0.01119 -0.01118 0.93031 A40 1.87371 0.00016 0.00000 0.00092 0.00083 1.87454 A41 1.58839 -0.00012 0.00000 -0.00578 -0.00589 1.58250 A42 1.87521 -0.00016 0.00000 -0.00052 -0.00053 1.87468 A43 1.52929 -0.00002 0.00000 -0.00883 -0.00878 1.52051 A44 1.86224 -0.00017 0.00000 -0.00075 -0.00072 1.86152 A45 1.88982 0.00005 0.00000 -0.00094 -0.00090 1.88892 A46 1.89830 0.00005 0.00000 -0.00050 -0.00052 1.89778 A47 1.88780 0.00008 0.00000 0.00061 0.00058 1.88838 A48 1.89616 -0.00008 0.00000 0.00200 0.00191 1.89808 A49 2.02317 0.00006 0.00000 -0.00047 -0.00040 2.02277 A50 1.79604 -0.00001 0.00000 0.01328 0.01321 1.80925 A51 2.11593 -0.00002 0.00000 -0.00134 -0.00135 2.11459 A52 2.05577 0.00002 0.00000 0.00276 0.00278 2.05856 A53 2.09839 -0.00001 0.00000 -0.00146 -0.00147 2.09692 A54 2.06157 0.00005 0.00000 -0.00330 -0.00332 2.05824 A55 2.11363 -0.00006 0.00000 0.00100 0.00100 2.11463 A56 2.09556 0.00001 0.00000 0.00150 0.00152 2.09708 D1 -3.14042 -0.00004 0.00000 -0.01084 -0.01093 3.13183 D2 1.11583 -0.00020 0.00000 -0.01538 -0.01546 1.10037 D3 -1.00924 -0.00006 0.00000 -0.01037 -0.01050 -1.01974 D4 -0.80979 0.00001 0.00000 -0.01027 -0.01020 -0.82000 D5 -2.83672 -0.00015 0.00000 -0.01481 -0.01473 -2.85146 D6 1.32139 -0.00001 0.00000 -0.00979 -0.00977 1.31161 D7 1.13282 0.00000 0.00000 -0.01116 -0.01122 1.12159 D8 -0.89411 -0.00017 0.00000 -0.01570 -0.01575 -0.90987 D9 -3.01919 -0.00002 0.00000 -0.01069 -0.01079 -3.02998 D10 -0.00573 0.00002 0.00000 0.00929 0.00937 0.00364 D11 1.82390 0.00013 0.00000 -0.01467 -0.01468 1.80922 D12 -1.94275 0.00024 0.00000 0.01227 0.01239 -1.93036 D13 -1.78178 -0.00016 0.00000 -0.02343 -0.02333 -1.80510 D14 0.04785 -0.00005 0.00000 -0.04739 -0.04737 0.00048 D15 2.56439 0.00006 0.00000 -0.02045 -0.02030 2.54409 D16 1.92425 -0.00022 0.00000 0.01104 0.01098 1.93524 D17 -2.52930 -0.00011 0.00000 -0.01291 -0.01306 -2.54237 D18 -0.01276 0.00000 0.00000 0.01402 0.01400 0.00124 D19 0.42754 -0.00005 0.00000 0.00665 0.00653 0.43407 D20 1.96036 -0.00011 0.00000 -0.00442 -0.00452 1.95583 D21 -1.55830 0.00004 0.00000 0.00055 0.00054 -1.55776 D22 -0.02548 -0.00002 0.00000 -0.01052 -0.01051 -0.03599 D23 2.02231 -0.00001 0.00000 0.02865 0.02862 2.05093 D24 -2.72806 -0.00007 0.00000 0.01758 0.01757 -2.71049 D25 -1.19536 0.00011 0.00000 0.01559 0.01570 -1.17966 D26 2.96671 0.00013 0.00000 0.01967 0.01975 2.98646 D27 0.96163 0.00013 0.00000 0.01682 0.01675 0.97839 D28 -2.97842 0.00002 0.00000 0.01359 0.01364 -2.96478 D29 1.18365 0.00005 0.00000 0.01768 0.01769 1.20135 D30 -0.82143 0.00005 0.00000 0.01482 0.01470 -0.80673 D31 0.54583 0.00006 0.00000 0.03488 0.03485 0.58068 D32 -1.57529 0.00009 0.00000 0.03897 0.03890 -1.53638 D33 2.70282 0.00009 0.00000 0.03611 0.03590 2.73872 D34 1.14844 0.00007 0.00000 0.01040 0.01039 1.15884 D35 -1.82450 0.00012 0.00000 0.01564 0.01563 -1.80888 D36 2.94932 -0.00006 0.00000 0.00422 0.00421 2.95354 D37 -0.02363 0.00000 0.00000 0.00945 0.00945 -0.01418 D38 -0.59742 -0.00008 0.00000 -0.01844 -0.01835 -0.61577 D39 2.71282 -0.00003 0.00000 -0.01321 -0.01312 2.69970 D40 -3.12765 -0.00003 0.00000 -0.01035 -0.01033 -3.13798 D41 0.82530 -0.00006 0.00000 -0.01059 -0.01063 0.81466 D42 -1.11666 -0.00001 0.00000 -0.01053 -0.01058 -1.12724 D43 -1.09620 0.00007 0.00000 -0.00980 -0.00979 -1.10599 D44 2.85675 0.00004 0.00000 -0.01004 -0.01010 2.84665 D45 0.91479 0.00009 0.00000 -0.00997 -0.01004 0.90475 D46 1.02231 -0.00001 0.00000 -0.00878 -0.00878 1.01353 D47 -1.30792 -0.00004 0.00000 -0.00903 -0.00909 -1.31701 D48 3.03331 0.00000 0.00000 -0.00896 -0.00903 3.02428 D49 -3.01322 -0.00004 0.00000 0.01478 0.01475 -2.99847 D50 -1.00937 0.00006 0.00000 0.01714 0.01711 -0.99225 D51 1.15868 -0.00013 0.00000 0.00888 0.00879 1.16747 D52 -1.22235 0.00000 0.00000 0.00945 0.00941 -1.21294 D53 0.78150 0.00010 0.00000 0.01181 0.01178 0.79328 D54 2.94955 -0.00010 0.00000 0.00355 0.00346 2.95301 D55 1.49310 0.00004 0.00000 0.03066 0.03063 1.52373 D56 -2.78623 0.00014 0.00000 0.03301 0.03300 -2.75323 D57 -0.61818 -0.00006 0.00000 0.02476 0.02467 -0.59351 D58 1.79993 -0.00012 0.00000 0.00835 0.00840 1.80834 D59 -1.16883 -0.00009 0.00000 0.00875 0.00875 -1.16009 D60 -0.00045 0.00008 0.00000 0.01520 0.01517 0.01473 D61 -2.96922 0.00010 0.00000 0.01560 0.01552 -2.95370 D62 -2.69007 0.00003 0.00000 -0.00789 -0.00789 -2.69797 D63 0.62434 0.00006 0.00000 -0.00749 -0.00755 0.61680 D64 0.04574 0.00003 0.00000 -0.01174 -0.01172 0.03402 D65 -1.95282 0.00009 0.00000 -0.00580 -0.00570 -1.95853 D66 2.69787 0.00012 0.00000 0.01111 0.01111 2.70898 D67 0.04454 0.00001 0.00000 -0.03592 -0.03589 0.00866 D68 2.14989 0.00001 0.00000 -0.04104 -0.04104 2.10885 D69 -2.10560 -0.00001 0.00000 -0.03940 -0.03946 -2.14506 D70 -2.04898 -0.00005 0.00000 -0.04233 -0.04230 -2.09128 D71 0.05638 -0.00006 0.00000 -0.04745 -0.04746 0.00892 D72 2.08407 -0.00007 0.00000 -0.04581 -0.04587 2.03820 D73 2.20548 -0.00005 0.00000 -0.04281 -0.04279 2.16269 D74 -1.97236 -0.00006 0.00000 -0.04793 -0.04795 -2.02030 D75 0.05534 -0.00007 0.00000 -0.04629 -0.04636 0.00898 D76 -0.73352 -0.00003 0.00000 0.01289 0.01300 -0.72053 D77 -1.76495 -0.00019 0.00000 0.04155 0.04163 -1.72332 D78 1.44532 0.00020 0.00000 0.01749 0.01743 1.46275 D79 0.41389 0.00004 0.00000 0.04614 0.04606 0.45996 D80 -2.76626 0.00008 0.00000 0.01530 0.01527 -2.75100 D81 2.48550 -0.00009 0.00000 0.04396 0.04390 2.52940 D82 0.03774 -0.00008 0.00000 -0.00836 -0.00831 0.02943 D83 -1.83702 0.00008 0.00000 -0.00801 -0.00803 -1.84505 D84 2.10831 -0.00012 0.00000 0.00347 0.00358 2.11189 D85 0.23355 0.00004 0.00000 0.00382 0.00386 0.23741 D86 1.25757 0.00015 0.00000 -0.04747 -0.04740 1.21017 D87 -0.31947 -0.00005 0.00000 -0.00592 -0.00599 -0.32546 D88 -0.06016 -0.00003 0.00000 0.00520 0.00516 -0.05500 D89 -2.08859 -0.00005 0.00000 0.00534 0.00531 -2.08328 D90 1.98231 -0.00019 0.00000 0.00689 0.00675 1.98907 D91 0.05261 0.00002 0.00000 0.00310 0.00312 0.05574 D92 2.08239 0.00003 0.00000 0.00192 0.00199 2.08439 D93 -1.99127 0.00009 0.00000 0.00307 0.00314 -1.98813 D94 1.62882 -0.00011 0.00000 -0.00572 -0.00579 1.62303 D95 -2.62458 -0.00010 0.00000 -0.00689 -0.00692 -2.63150 D96 -0.41507 -0.00003 0.00000 -0.00575 -0.00577 -0.42083 D97 -1.57351 0.00026 0.00000 0.01339 0.01355 -1.55996 D98 0.44719 0.00004 0.00000 0.01332 0.01344 0.46064 D99 2.57627 0.00012 0.00000 0.01536 0.01542 2.59169 D100 -0.00420 0.00005 0.00000 0.00686 0.00694 0.00274 D101 2.97056 -0.00001 0.00000 0.00164 0.00171 2.97227 D102 -2.97478 0.00008 0.00000 0.00725 0.00727 -2.96751 D103 -0.00002 0.00001 0.00000 0.00203 0.00204 0.00202 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.061756 0.001800 NO RMS Displacement 0.012670 0.001200 NO Predicted change in Energy=-5.399556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156424 0.248127 -0.004866 2 6 0 1.873056 -0.419571 1.090446 3 6 0 1.893304 2.289881 1.096237 4 6 0 0.163805 1.648777 0.000715 5 1 0 0.411905 -0.466310 -0.764191 6 1 0 0.426431 2.366520 -0.752924 7 1 0 1.740381 3.364730 1.004717 8 1 0 1.706058 -1.492130 0.995678 9 6 0 1.501470 1.706563 2.429733 10 1 0 2.226566 2.069180 3.187942 11 1 0 0.514733 2.105002 2.740595 12 6 0 1.483494 0.165717 2.424164 13 1 0 2.193268 -0.218170 3.186251 14 1 0 0.484293 -0.209304 2.723530 15 8 0 -0.901310 2.115755 0.802625 16 8 0 -0.914095 -0.214403 0.791656 17 6 0 -1.572097 0.951606 1.355005 18 1 0 -2.613971 0.958584 1.007874 19 1 0 -1.429373 0.945867 2.443817 20 6 0 2.817105 1.633040 0.290600 21 1 0 3.414571 2.175058 -0.435528 22 6 0 2.807810 0.226597 0.288850 23 1 0 3.399478 -0.321616 -0.437360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142978 0.000000 3 C 2.897920 2.709533 0.000000 4 C 1.400681 2.896052 2.145309 0.000000 5 H 1.073436 2.361530 3.640374 2.262792 0.000000 6 H 2.262761 3.640473 2.361565 1.073359 2.832890 7 H 3.638872 3.787596 1.089524 2.537342 4.423884 8 H 2.535931 1.089611 3.787978 3.637828 2.413354 9 C 3.140614 2.540120 1.507317 2.773593 4.013686 10 H 4.218500 3.273888 2.129554 3.819704 5.033990 11 H 3.333755 3.307794 2.153730 2.799685 4.348073 12 C 2.769132 1.507688 2.538387 3.132755 3.422480 13 H 3.814366 2.129670 3.278483 4.213294 4.340601 14 H 2.785836 2.154028 3.298381 3.311933 3.497926 15 O 2.293224 3.769327 2.815386 1.412656 3.293403 16 O 1.412229 2.810619 3.774347 2.293228 2.059706 17 C 2.309094 3.717418 3.723835 2.309438 3.230749 18 H 3.034053 4.694629 4.700605 3.034266 3.785031 19 H 2.999607 3.821266 3.829168 3.000174 3.959275 20 C 3.014051 2.396705 1.390646 2.669135 3.362267 21 H 3.809731 3.381857 2.161883 3.321861 4.012586 22 C 2.667692 1.390631 2.396943 3.016021 2.707282 23 H 3.321003 2.161886 3.382365 3.813652 3.008879 6 7 8 9 10 6 H 0.000000 7 H 2.410848 0.000000 8 H 4.425408 4.856989 0.000000 9 C 3.423530 2.199378 3.511411 0.000000 10 H 4.342732 2.584820 4.214247 1.110016 0.000000 11 H 3.504407 2.470304 4.171731 1.108620 1.769682 12 C 4.006845 3.509203 2.199673 1.540961 2.181441 13 H 5.031842 4.219166 2.580495 2.180711 2.287593 14 H 4.327118 4.160023 2.474636 2.188952 2.905629 15 O 2.060464 2.929046 4.455611 2.930575 3.933893 16 O 3.293008 4.461147 2.922227 3.494047 4.562969 17 C 3.231016 4.113196 4.104541 3.342427 4.363310 18 H 3.785068 4.974930 4.966769 4.417919 5.423736 19 H 3.959977 4.239015 4.227512 3.027986 3.896338 20 C 2.709659 2.160566 3.390907 2.512407 2.988904 21 H 3.011042 2.508492 4.291344 3.476947 3.814721 22 C 3.366828 3.391127 2.160437 2.912079 3.483919 23 H 4.020531 4.292008 2.508262 3.992013 4.498272 11 12 13 14 15 11 H 0.000000 12 C 2.190765 0.000000 13 H 2.900554 1.109921 0.000000 14 H 2.314568 1.108451 1.770533 0.000000 15 O 2.400213 3.481283 4.550307 3.318987 0.000000 16 O 3.349560 2.925407 3.922984 2.384880 2.330219 17 C 2.757724 3.331270 4.347392 2.729343 1.452695 18 H 3.755714 4.407237 5.407368 3.729166 2.077108 19 H 2.282810 3.015596 3.876819 2.252727 2.083507 20 C 3.395016 2.912671 3.492985 3.841274 3.784414 21 H 4.301363 3.993037 4.509589 4.924566 4.490363 22 C 3.846773 2.513382 2.995065 3.393584 4.194097 23 H 4.930479 3.478047 3.820497 4.301412 5.096579 16 17 18 19 20 16 O 0.000000 17 C 1.452551 0.000000 18 H 2.076590 1.098203 0.000000 19 H 2.083596 1.098141 1.861549 0.000000 20 C 4.193561 4.567538 5.519597 4.810522 0.000000 21 H 5.094394 5.437802 6.317161 5.767610 1.085362 22 C 3.781517 4.565732 5.518017 4.807801 1.406475 23 H 4.486523 5.436012 6.315789 5.764157 2.165587 21 22 23 21 H 0.000000 22 C 2.165497 0.000000 23 H 2.496720 1.085352 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 0.628200 0.705699 -0.992541 2 6 0 -1.089641 1.355337 0.111700 3 6 0 -1.098478 -1.354101 0.090855 4 6 0 0.626722 -0.694957 -1.000734 5 1 0 0.368617 1.426484 -1.744438 6 1 0 0.366028 -1.406356 -1.761030 7 1 0 -0.941166 -2.427343 -0.011453 8 1 0 -0.927295 2.429472 0.027257 9 6 0 -0.707174 -0.782278 1.429475 10 1 0 -1.429640 -1.155393 2.185096 11 1 0 0.281679 -1.179584 1.735014 12 6 0 -0.695691 0.758611 1.439045 13 1 0 -1.405971 1.131983 2.205869 14 1 0 0.302355 1.134885 1.740683 15 8 0 1.694951 -1.165298 -0.204956 16 8 0 1.697914 1.164888 -0.193011 17 6 0 2.361631 -0.003816 0.357911 18 1 0 3.403022 -0.002980 0.009265 19 1 0 2.220460 -0.009388 1.446926 20 6 0 -2.026199 -0.693276 -0.706981 21 1 0 -2.622428 -1.230643 -1.437567 22 6 0 -2.022826 0.713143 -0.694903 23 1 0 -2.617846 1.265969 -1.414851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006082 1.0981114 1.0233123 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3922006238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.018759 0.001523 0.004172 Ang= -2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.542616463866E-02 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 0.9999 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 0.000076403 -0.000161952 -0.000084347 2 6 -0.000130206 0.000061609 0.000128386 3 6 0.000019259 0.000090099 -0.000063943 4 6 -0.000081091 0.000190796 0.000138707 5 1 0.000020461 -0.000002160 -0.000049982 6 1 0.000001577 0.000028621 0.000012542 7 1 0.000035184 0.000027595 -0.000003220 8 1 0.000026387 -0.000001191 0.000046256 9 6 -0.000096983 -0.000019775 -0.000217303 10 1 0.000006478 -0.000091855 0.000011742 11 1 0.000015767 0.000107168 0.000039000 12 6 0.000134643 0.000094455 -0.000016358 13 1 -0.000037976 0.000020808 0.000053965 14 1 0.000054487 -0.000432854 0.000174604 15 8 -0.000002733 -0.000205084 -0.000012522 16 8 -0.000252697 0.000065357 0.000130250 17 6 0.000183357 0.000122546 0.000060150 18 1 0.000036891 0.000027529 0.000007000 19 1 -0.000013866 0.000002535 -0.000303666 20 6 0.000009199 -0.000132464 -0.000027712 21 1 -0.000002554 -0.000009482 0.000008486 22 6 0.000005543 0.000206109 -0.000038290 23 1 -0.000007528 0.000011593 0.000006255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432854 RMS 0.000109590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208213 RMS 0.000047515 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09633 0.00068 0.00182 0.00239 0.00293 Eigenvalues --- 0.00701 0.01068 0.01159 0.01313 0.01369 Eigenvalues --- 0.01589 0.01827 0.02009 0.02146 0.02307 Eigenvalues --- 0.02551 0.02702 0.02737 0.02833 0.03082 Eigenvalues --- 0.03577 0.03680 0.03829 0.04043 0.04474 Eigenvalues --- 0.04590 0.04654 0.04903 0.05431 0.05746 Eigenvalues --- 0.05871 0.06885 0.07302 0.07604 0.09396 Eigenvalues --- 0.09671 0.10237 0.10481 0.12302 0.14110 Eigenvalues --- 0.20105 0.20471 0.20710 0.22013 0.23455 Eigenvalues --- 0.24474 0.25136 0.25758 0.26119 0.26313 Eigenvalues --- 0.26494 0.26829 0.27589 0.28221 0.29343 Eigenvalues --- 0.30164 0.31734 0.33287 0.34665 0.40315 Eigenvalues --- 0.47968 0.48653 0.58029 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59523 0.54125 -0.16111 0.16017 -0.14650 R11 R7 D15 D66 D39 1 -0.14590 -0.14280 0.12417 0.11284 0.10119 RFO step: Lambda0=5.321991389D-08 Lambda=-2.93475364D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815552 RMS(Int)= 0.00014351 Iteration 2 RMS(Cart)= 0.00009984 RMS(Int)= 0.00010884 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04964 -0.00001 0.00000 -0.01592 -0.01605 4.03359 R2 2.64690 0.00012 0.00000 0.00049 0.00048 2.64738 R3 2.02850 0.00004 0.00000 0.00058 0.00058 2.02908 R4 2.66873 0.00008 0.00000 0.00130 0.00118 2.66991 R5 2.05907 -0.00001 0.00000 0.00028 0.00028 2.05934 R6 2.84912 -0.00008 0.00000 0.00051 0.00051 2.84963 R7 2.62791 0.00010 0.00000 0.00082 0.00083 2.62874 R8 4.05405 -0.00004 0.00000 0.01394 0.01389 4.06794 R9 2.05890 0.00002 0.00000 -0.00023 -0.00023 2.05867 R10 2.84842 0.00001 0.00000 0.00000 0.00005 2.84847 R11 2.62794 -0.00002 0.00000 -0.00140 -0.00139 2.62655 R12 2.02836 0.00001 0.00000 -0.00056 -0.00056 2.02780 R13 2.66953 -0.00015 0.00000 -0.00358 -0.00363 2.66590 R14 2.09763 -0.00002 0.00000 0.00044 0.00044 2.09807 R15 2.09499 0.00004 0.00000 0.00031 0.00031 2.09529 R16 2.91200 0.00006 0.00000 0.00077 0.00081 2.91280 R17 2.09745 0.00001 0.00000 0.00056 0.00056 2.09801 R18 2.09467 0.00013 0.00000 0.00331 0.00353 2.09820 R19 4.50677 0.00005 0.00000 0.04327 0.04359 4.55036 R20 4.25704 0.00004 0.00000 0.06213 0.06228 4.31932 R21 2.74520 -0.00013 0.00000 -0.00153 -0.00160 2.74360 R22 2.74492 -0.00007 0.00000 -0.00527 -0.00558 2.73934 R23 2.07530 -0.00004 0.00000 0.00004 0.00004 2.07535 R24 2.07519 -0.00021 0.00000 -0.00653 -0.00684 2.06835 R25 2.05104 -0.00001 0.00000 0.00017 0.00017 2.05121 R26 2.65785 -0.00012 0.00000 -0.00087 -0.00085 2.65700 R27 2.05102 -0.00001 0.00000 -0.00022 -0.00022 2.05080 A1 1.88106 -0.00004 0.00000 0.00297 0.00302 1.88408 A2 1.53432 0.00005 0.00000 0.00404 0.00404 1.53836 A3 1.78943 0.00001 0.00000 0.00298 0.00290 1.79233 A4 2.30112 -0.00001 0.00000 -0.00295 -0.00298 2.29814 A5 1.90631 -0.00001 0.00000 -0.00191 -0.00194 1.90438 A6 1.94057 0.00002 0.00000 -0.00064 -0.00063 1.93994 A7 1.71072 0.00001 0.00000 -0.00101 -0.00098 1.70974 A8 1.69533 0.00005 0.00000 0.00767 0.00769 1.70301 A9 1.67001 -0.00005 0.00000 0.00187 0.00184 1.67185 A10 2.00365 -0.00003 0.00000 -0.00109 -0.00113 2.00252 A11 2.10630 0.00002 0.00000 -0.00065 -0.00065 2.10565 A12 2.09811 0.00001 0.00000 -0.00172 -0.00173 2.09638 A13 1.71001 0.00003 0.00000 0.00160 0.00160 1.71161 A14 1.69769 -0.00004 0.00000 -0.00504 -0.00503 1.69266 A15 1.66951 0.00001 0.00000 -0.00440 -0.00440 1.66511 A16 2.00381 0.00001 0.00000 0.00068 0.00070 2.00450 A17 2.10661 0.00000 0.00000 0.00006 0.00006 2.10667 A18 2.09719 -0.00002 0.00000 0.00252 0.00246 2.09965 A19 1.88086 0.00001 0.00000 -0.00314 -0.00321 1.87765 A20 2.30119 0.00002 0.00000 0.00330 0.00328 2.30447 A21 1.90588 -0.00004 0.00000 0.00131 0.00132 1.90720 A22 1.53225 -0.00004 0.00000 -0.00430 -0.00422 1.52803 A23 1.79176 0.00004 0.00000 -0.00252 -0.00255 1.78922 A24 1.94122 0.00002 0.00000 0.00097 0.00093 1.94215 A25 1.88395 0.00002 0.00000 -0.00038 -0.00039 1.88356 A26 1.91810 -0.00006 0.00000 0.00036 0.00039 1.91849 A27 1.96795 0.00008 0.00000 0.00239 0.00234 1.97029 A28 1.84676 0.00000 0.00000 -0.00262 -0.00262 1.84414 A29 1.91425 -0.00010 0.00000 -0.00289 -0.00288 1.91138 A30 1.92837 0.00005 0.00000 0.00272 0.00273 1.93110 A31 1.96964 -0.00009 0.00000 -0.00296 -0.00308 1.96656 A32 1.88377 0.00006 0.00000 -0.00103 -0.00105 1.88272 A33 1.91823 -0.00001 0.00000 0.00156 0.00166 1.91989 A34 1.91336 0.00000 0.00000 -0.00140 -0.00138 1.91198 A35 1.92607 0.00008 0.00000 0.00874 0.00883 1.93489 A36 1.84835 -0.00004 0.00000 -0.00531 -0.00541 1.84294 A37 1.88653 -0.00003 0.00000 -0.02234 -0.02260 1.86393 A38 2.16366 -0.00015 0.00000 -0.03579 -0.03582 2.12784 A39 0.93031 -0.00008 0.00000 -0.01531 -0.01537 0.91494 A40 1.87454 0.00005 0.00000 -0.00127 -0.00138 1.87316 A41 1.58250 0.00001 0.00000 0.00200 0.00197 1.58447 A42 1.87468 -0.00008 0.00000 -0.00042 -0.00042 1.87426 A43 1.52051 0.00002 0.00000 0.01403 0.01407 1.53458 A44 1.86152 0.00008 0.00000 0.00225 0.00237 1.86389 A45 1.88892 -0.00005 0.00000 -0.00167 -0.00167 1.88725 A46 1.89778 0.00000 0.00000 0.00135 0.00141 1.89919 A47 1.88838 0.00000 0.00000 0.00100 0.00100 1.88938 A48 1.89808 -0.00003 0.00000 -0.00299 -0.00323 1.89485 A49 2.02277 0.00001 0.00000 0.00028 0.00034 2.02311 A50 1.80925 0.00009 0.00000 0.00864 0.00877 1.81802 A51 2.11459 0.00001 0.00000 -0.00017 -0.00017 2.11442 A52 2.05856 -0.00002 0.00000 0.00037 0.00035 2.05890 A53 2.09692 0.00001 0.00000 -0.00016 -0.00015 2.09677 A54 2.05824 0.00006 0.00000 -0.00023 -0.00023 2.05801 A55 2.11463 -0.00003 0.00000 0.00001 0.00001 2.11464 A56 2.09708 -0.00004 0.00000 0.00021 0.00021 2.09729 D1 3.13183 -0.00001 0.00000 0.00619 0.00620 3.13803 D2 1.10037 0.00001 0.00000 0.00585 0.00588 1.10625 D3 -1.01974 0.00000 0.00000 0.00575 0.00575 -1.01399 D4 -0.82000 -0.00002 0.00000 0.00541 0.00542 -0.81458 D5 -2.85146 0.00001 0.00000 0.00506 0.00510 -2.84636 D6 1.31161 -0.00001 0.00000 0.00496 0.00497 1.31658 D7 1.12159 0.00002 0.00000 0.00580 0.00583 1.12742 D8 -0.90987 0.00004 0.00000 0.00545 0.00551 -0.90435 D9 -3.02998 0.00002 0.00000 0.00535 0.00538 -3.02460 D10 0.00364 0.00006 0.00000 -0.00745 -0.00745 -0.00381 D11 1.80922 0.00002 0.00000 -0.01501 -0.01500 1.79422 D12 -1.93036 0.00002 0.00000 -0.00360 -0.00354 -1.93390 D13 -1.80510 0.00003 0.00000 -0.01466 -0.01468 -1.81978 D14 0.00048 0.00000 0.00000 -0.02222 -0.02223 -0.02175 D15 2.54409 0.00000 0.00000 -0.01081 -0.01076 2.53332 D16 1.93524 0.00004 0.00000 -0.00343 -0.00351 1.93172 D17 -2.54237 0.00000 0.00000 -0.01100 -0.01107 -2.55343 D18 0.00124 0.00001 0.00000 0.00042 0.00040 0.00164 D19 0.43407 -0.00007 0.00000 -0.01205 -0.01203 0.42204 D20 1.95583 -0.00004 0.00000 0.00328 0.00333 1.95916 D21 -1.55776 -0.00002 0.00000 -0.01609 -0.01607 -1.57383 D22 -0.03599 0.00000 0.00000 -0.00076 -0.00071 -0.03671 D23 2.05093 -0.00001 0.00000 -0.00658 -0.00659 2.04434 D24 -2.71049 0.00001 0.00000 0.00875 0.00877 -2.70171 D25 -1.17966 -0.00001 0.00000 0.01176 0.01175 -1.16791 D26 2.98646 0.00001 0.00000 0.01611 0.01614 3.00261 D27 0.97839 0.00003 0.00000 0.02216 0.02226 1.00065 D28 -2.96478 -0.00003 0.00000 0.00931 0.00927 -2.95551 D29 1.20135 -0.00002 0.00000 0.01366 0.01366 1.21501 D30 -0.80673 0.00000 0.00000 0.01971 0.01978 -0.78695 D31 0.58068 -0.00003 0.00000 0.01828 0.01824 0.59892 D32 -1.53638 -0.00001 0.00000 0.02264 0.02264 -1.51375 D33 2.73872 0.00000 0.00000 0.02868 0.02876 2.76748 D34 1.15884 0.00003 0.00000 0.00459 0.00459 1.16343 D35 -1.80888 0.00001 0.00000 0.00463 0.00462 -1.80426 D36 2.95354 0.00002 0.00000 0.00442 0.00443 2.95797 D37 -0.01418 0.00000 0.00000 0.00446 0.00446 -0.00971 D38 -0.61577 0.00000 0.00000 -0.00521 -0.00521 -0.62098 D39 2.69970 -0.00002 0.00000 -0.00517 -0.00518 2.69452 D40 -3.13798 -0.00001 0.00000 0.00617 0.00618 -3.13180 D41 0.81466 -0.00002 0.00000 0.00514 0.00513 0.81979 D42 -1.12724 -0.00003 0.00000 0.00523 0.00523 -1.12200 D43 -1.10599 0.00000 0.00000 0.00611 0.00613 -1.09986 D44 2.84665 0.00000 0.00000 0.00508 0.00508 2.85173 D45 0.90475 -0.00002 0.00000 0.00517 0.00518 0.90993 D46 1.01353 -0.00002 0.00000 0.00679 0.00680 1.02033 D47 -1.31701 -0.00003 0.00000 0.00576 0.00575 -1.31126 D48 3.02428 -0.00004 0.00000 0.00585 0.00585 3.03012 D49 -2.99847 -0.00004 0.00000 0.00846 0.00844 -2.99003 D50 -0.99225 -0.00006 0.00000 0.00533 0.00532 -0.98693 D51 1.16747 0.00002 0.00000 0.01084 0.01084 1.17832 D52 -1.21294 -0.00003 0.00000 0.00789 0.00788 -1.20506 D53 0.79328 -0.00005 0.00000 0.00476 0.00476 0.79804 D54 2.95301 0.00004 0.00000 0.01027 0.01028 2.96329 D55 1.52373 -0.00002 0.00000 0.01615 0.01615 1.53989 D56 -2.75323 -0.00004 0.00000 0.01303 0.01304 -2.74020 D57 -0.59351 0.00004 0.00000 0.01854 0.01856 -0.57495 D58 1.80834 0.00002 0.00000 0.00304 0.00303 1.81137 D59 -1.16009 0.00000 0.00000 0.00283 0.00282 -1.15727 D60 0.01473 -0.00002 0.00000 0.00390 0.00389 0.01862 D61 -2.95370 -0.00005 0.00000 0.00369 0.00369 -2.95001 D62 -2.69797 -0.00003 0.00000 -0.00505 -0.00506 -2.70303 D63 0.61680 -0.00005 0.00000 -0.00525 -0.00527 0.61153 D64 0.03402 0.00000 0.00000 0.00004 0.00002 0.03404 D65 -1.95853 -0.00002 0.00000 0.00428 0.00435 -1.95418 D66 2.70898 0.00000 0.00000 0.00978 0.00978 2.71876 D67 0.00866 -0.00002 0.00000 -0.02337 -0.02334 -0.01469 D68 2.10885 0.00000 0.00000 -0.02760 -0.02765 2.08120 D69 -2.14506 0.00000 0.00000 -0.02981 -0.02991 -2.17496 D70 -2.09128 -0.00003 0.00000 -0.02244 -0.02238 -2.11366 D71 0.00892 -0.00001 0.00000 -0.02668 -0.02669 -0.01777 D72 2.03820 -0.00001 0.00000 -0.02888 -0.02895 2.00925 D73 2.16269 0.00000 0.00000 -0.01913 -0.01907 2.14361 D74 -2.02030 0.00002 0.00000 -0.02337 -0.02338 -2.04368 D75 0.00898 0.00002 0.00000 -0.02557 -0.02564 -0.01666 D76 -0.72053 -0.00004 0.00000 -0.01723 -0.01690 -0.73743 D77 -1.72332 0.00007 0.00000 0.01292 0.01247 -1.71085 D78 1.46275 -0.00010 0.00000 -0.01377 -0.01341 1.44934 D79 0.45996 0.00000 0.00000 0.01638 0.01597 0.47592 D80 -2.75100 -0.00008 0.00000 -0.01391 -0.01355 -2.76455 D81 2.52940 0.00002 0.00000 0.01624 0.01582 2.54522 D82 0.02943 0.00008 0.00000 0.02384 0.02355 0.05298 D83 -1.84505 0.00016 0.00000 0.02441 0.02405 -1.82100 D84 2.11189 -0.00008 0.00000 -0.00516 -0.00498 2.10691 D85 0.23741 -0.00001 0.00000 -0.00459 -0.00448 0.23293 D86 1.21017 -0.00001 0.00000 -0.01010 -0.00969 1.20048 D87 -0.32546 -0.00002 0.00000 0.00504 0.00490 -0.32056 D88 -0.05500 0.00000 0.00000 -0.00059 -0.00055 -0.05555 D89 -2.08328 -0.00002 0.00000 -0.00207 -0.00210 -2.08539 D90 1.98907 0.00000 0.00000 -0.00221 -0.00234 1.98672 D91 0.05574 0.00000 0.00000 0.00085 0.00080 0.05654 D92 2.08439 -0.00001 0.00000 0.00055 0.00058 2.08497 D93 -1.98813 -0.00002 0.00000 -0.00041 -0.00047 -1.98860 D94 1.62303 0.00002 0.00000 0.00737 0.00730 1.63033 D95 -2.63150 0.00001 0.00000 0.00707 0.00708 -2.62443 D96 -0.42083 -0.00001 0.00000 0.00611 0.00603 -0.41481 D97 -1.55996 -0.00005 0.00000 -0.00964 -0.00955 -1.56951 D98 0.46064 0.00002 0.00000 -0.00786 -0.00771 0.45292 D99 2.59169 0.00000 0.00000 -0.00870 -0.00870 2.58299 D100 0.00274 -0.00001 0.00000 -0.00203 -0.00204 0.00070 D101 2.97227 0.00001 0.00000 -0.00208 -0.00209 2.97018 D102 -2.96751 -0.00003 0.00000 -0.00223 -0.00224 -2.96975 D103 0.00202 -0.00001 0.00000 -0.00228 -0.00229 -0.00027 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.042771 0.001800 NO RMS Displacement 0.008166 0.001200 NO Predicted change in Energy=-1.521232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156672 0.245355 -0.000930 2 6 0 1.868504 -0.418190 1.087813 3 6 0 1.895250 2.290735 1.100063 4 6 0 0.163277 1.646270 -0.003964 5 1 0 0.405507 -0.471392 -0.760722 6 1 0 0.433670 2.361905 -0.756442 7 1 0 1.742942 3.365645 1.009654 8 1 0 1.701743 -1.490857 0.992167 9 6 0 1.494175 1.703714 2.429211 10 1 0 2.209273 2.071385 3.194787 11 1 0 0.502796 2.097088 2.732235 12 6 0 1.489669 0.162333 2.426997 13 1 0 2.215902 -0.212355 3.178512 14 1 0 0.501220 -0.230627 2.745371 15 8 0 -0.900528 2.118699 0.793093 16 8 0 -0.915472 -0.210473 0.798375 17 6 0 -1.570459 0.958222 1.351976 18 1 0 -2.612471 0.965169 1.005186 19 1 0 -1.427452 0.956625 2.437114 20 6 0 2.816776 1.634172 0.292871 21 1 0 3.416000 2.177018 -0.431323 22 6 0 2.803817 0.228222 0.286303 23 1 0 3.392498 -0.319164 -0.442780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134484 0.000000 3 C 2.901451 2.709085 0.000000 4 C 1.400934 2.891672 2.152659 0.000000 5 H 1.073745 2.358023 3.648452 2.261824 0.000000 6 H 2.264356 3.631659 2.363872 1.073066 2.833440 7 H 3.643314 3.786724 1.089404 2.545390 4.432360 8 H 2.527433 1.089757 3.788077 3.633279 2.406690 9 C 3.133897 2.538100 1.507345 2.773974 4.011479 10 H 4.214281 3.279245 2.129458 3.820841 5.036401 11 H 3.319474 3.300895 2.154161 2.793796 4.336739 12 C 2.771029 1.507958 2.540737 3.141807 3.426159 13 H 3.815596 2.129337 3.269285 4.218519 4.343063 14 H 2.808458 2.156883 3.317774 3.346010 3.515653 15 O 2.292937 3.766989 2.817836 1.410734 3.290690 16 O 1.412855 2.806678 3.774549 2.292366 2.060060 17 C 2.306841 3.713591 3.721584 2.306040 3.226721 18 H 3.032912 4.690378 4.699540 3.031016 3.780255 19 H 2.993227 3.817598 3.822028 2.994142 3.952863 20 C 3.015176 2.396527 1.389908 2.670078 3.370116 21 H 3.813106 3.381956 2.161194 3.323332 4.023139 22 C 2.662738 1.391071 2.396176 3.011240 2.708803 23 H 3.314285 2.162193 3.381374 3.805701 3.007720 6 7 8 9 10 6 H 0.000000 7 H 2.416771 0.000000 8 H 4.416946 4.856707 0.000000 9 C 3.421443 2.199782 3.509054 0.000000 10 H 4.341587 2.582126 4.218849 1.110249 0.000000 11 H 3.499396 2.472747 4.163971 1.108782 1.768241 12 C 4.010926 3.512009 2.199261 1.541389 2.179865 13 H 5.028621 4.210667 2.584382 2.180289 2.283807 14 H 4.357577 4.181836 2.470457 2.197178 2.901496 15 O 2.059197 2.930820 4.454249 2.929795 3.929534 16 O 3.294658 4.460989 2.920060 3.482835 4.551230 17 C 3.229905 4.109926 4.103018 3.332893 4.349880 18 H 3.785919 4.973120 4.964340 4.408837 5.409924 19 H 3.954413 4.229942 4.227280 3.015644 3.878469 20 C 2.703673 2.159837 3.390887 2.513575 2.996886 21 H 3.005690 2.507663 4.291656 3.478518 3.823091 22 C 3.355222 3.390002 2.160566 2.912781 3.494282 23 H 4.005143 4.290503 2.508105 3.992994 4.510724 11 12 13 14 15 11 H 0.000000 12 C 2.193254 0.000000 13 H 2.909883 1.110217 0.000000 14 H 2.327753 1.110320 1.768638 0.000000 15 O 2.393754 3.494288 4.564666 3.360895 0.000000 16 O 3.328084 2.928497 3.933263 2.407948 2.329226 17 C 2.738708 3.339684 4.363830 2.765278 1.451849 18 H 3.737490 4.415161 5.424306 3.762079 2.075178 19 H 2.261329 3.023341 3.897462 2.285686 2.081074 20 C 3.394008 2.912390 3.478165 3.854093 3.781975 21 H 4.301307 3.992456 4.492243 4.938024 4.487205 22 C 3.843168 2.512747 2.984062 3.399928 4.189620 23 H 4.926395 3.476811 3.809139 4.304839 5.089266 16 17 18 19 20 16 O 0.000000 17 C 1.449597 0.000000 18 H 2.074780 1.098226 0.000000 19 H 2.075983 1.094522 1.858699 0.000000 20 C 4.193796 4.563600 5.516492 4.803157 0.000000 21 H 5.096462 5.434187 6.314634 5.759888 1.085453 22 C 3.779919 4.561014 5.513262 4.802103 1.406025 23 H 4.484516 5.429899 6.309181 5.757894 2.165216 21 22 23 21 H 0.000000 22 C 2.165078 0.000000 23 H 2.496319 1.085237 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 0.627700 0.699215 -0.995122 2 6 0 -1.087837 1.353965 0.093114 3 6 0 -1.098858 -1.355056 0.108230 4 6 0 0.629226 -0.701717 -0.996675 5 1 0 0.374628 1.413702 -1.755643 6 1 0 0.362910 -1.419704 -1.748366 7 1 0 -0.940324 -2.429158 0.018939 8 1 0 -0.927315 2.427479 -0.003685 9 6 0 -0.701054 -0.764312 1.436711 10 1 0 -1.413924 -1.135317 2.202756 11 1 0 0.292623 -1.151605 1.740038 12 6 0 -0.705495 0.777066 1.432867 13 1 0 -1.433810 1.148327 2.184068 14 1 0 0.280691 1.176093 1.750713 15 8 0 1.695841 -1.167121 -0.199240 16 8 0 1.697266 1.162104 -0.196421 17 6 0 2.359085 -0.002184 0.358340 18 1 0 3.401083 -0.003450 0.011439 19 1 0 2.216188 -0.000270 1.443492 20 6 0 -2.024267 -0.704706 -0.699551 21 1 0 -2.620407 -1.251787 -1.423103 22 6 0 -2.019469 0.701287 -0.707606 23 1 0 -2.611396 1.244476 -1.437200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999854 1.0987521 1.0241650 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4316233067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005161 0.000534 -0.000533 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.540916471323E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 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 0.000461628 -0.000285999 -0.000277286 2 6 -0.000464677 -0.000255291 0.000259743 3 6 -0.000606133 -0.000032264 0.000211945 4 6 0.000742049 0.000294029 -0.000197665 5 1 -0.000018091 -0.000010990 -0.000042786 6 1 0.000005260 -0.000035774 -0.000130741 7 1 0.000005923 0.000016186 0.000082891 8 1 0.000019056 -0.000041774 -0.000021338 9 6 -0.000046221 -0.000137109 0.000372795 10 1 0.000022429 -0.000029942 -0.000021158 11 1 0.000040623 -0.000098547 -0.000113728 12 6 -0.000352164 -0.000050183 -0.000059917 13 1 0.000023739 0.000054417 0.000000476 14 1 0.000705074 0.000757609 -0.000558141 15 8 -0.000080229 0.000567656 -0.000004352 16 8 0.000524475 -0.001297434 -0.000792096 17 6 -0.001413355 0.000351491 -0.000065687 18 1 -0.000208172 0.000016491 -0.000012448 19 1 0.000017122 0.000326417 0.001680976 20 6 0.000331543 -0.000078938 -0.000191853 21 1 0.000023766 0.000010098 -0.000008889 22 6 0.000250002 -0.000014869 -0.000109476 23 1 0.000016355 -0.000025281 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680976 RMS 0.000413331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286762 RMS 0.000202226 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09635 -0.00091 0.00214 0.00243 0.00331 Eigenvalues --- 0.00712 0.01068 0.01174 0.01315 0.01372 Eigenvalues --- 0.01612 0.01828 0.02034 0.02147 0.02307 Eigenvalues --- 0.02554 0.02702 0.02739 0.02848 0.03082 Eigenvalues --- 0.03576 0.03679 0.03830 0.04042 0.04474 Eigenvalues --- 0.04590 0.04655 0.04902 0.05434 0.05746 Eigenvalues --- 0.05874 0.06884 0.07301 0.07609 0.09399 Eigenvalues --- 0.09671 0.10237 0.10481 0.12301 0.14122 Eigenvalues --- 0.20097 0.20526 0.20763 0.22004 0.23455 Eigenvalues --- 0.24468 0.25136 0.25764 0.26120 0.26313 Eigenvalues --- 0.26494 0.26830 0.27589 0.28239 0.29347 Eigenvalues --- 0.30160 0.31733 0.33280 0.34665 0.40339 Eigenvalues --- 0.47973 0.48661 0.58039 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 R11 1 -0.59271 -0.54413 0.16113 -0.16021 0.14565 D17 R7 D15 D66 D39 1 0.14515 0.14302 -0.12548 -0.11128 -0.10180 RFO step: Lambda0=7.957118280D-07 Lambda=-9.22808683D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.03224096 RMS(Int)= 0.00099365 Iteration 2 RMS(Cart)= 0.00108312 RMS(Int)= 0.00048098 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00048098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03359 -0.00013 0.00000 -0.12536 -0.12587 3.90772 R2 2.64738 0.00043 0.00000 -0.00059 -0.00080 2.64658 R3 2.02908 0.00003 0.00000 0.00525 0.00525 2.03433 R4 2.66991 0.00034 0.00000 0.01281 0.01234 2.68225 R5 2.05934 0.00004 0.00000 0.00177 0.00177 2.06111 R6 2.84963 -0.00002 0.00000 0.00323 0.00366 2.85329 R7 2.62874 0.00022 0.00000 0.00773 0.00796 2.63670 R8 4.06794 -0.00010 0.00000 0.13973 0.13995 4.20788 R9 2.05867 0.00001 0.00000 -0.00218 -0.00218 2.05649 R10 2.84847 0.00002 0.00000 -0.00737 -0.00746 2.84101 R11 2.62655 0.00043 0.00000 -0.00457 -0.00429 2.62226 R12 2.02780 0.00007 0.00000 -0.00493 -0.00493 2.02287 R13 2.66590 0.00075 0.00000 -0.00357 -0.00343 2.66247 R14 2.09807 -0.00001 0.00000 -0.00187 -0.00187 2.09620 R15 2.09529 -0.00010 0.00000 0.00156 0.00156 2.09685 R16 2.91280 -0.00028 0.00000 -0.00343 -0.00395 2.90886 R17 2.09801 0.00000 0.00000 0.00140 0.00140 2.09941 R18 2.09820 -0.00065 0.00000 -0.01922 -0.01906 2.07914 R19 4.55036 0.00015 0.00000 0.14902 0.14863 4.69900 R20 4.31932 0.00029 0.00000 0.10538 0.10581 4.42513 R21 2.74360 0.00061 0.00000 0.01082 0.01106 2.75466 R22 2.73934 0.00129 0.00000 0.01338 0.01300 2.75234 R23 2.07535 0.00020 0.00000 0.00026 0.00026 2.07560 R24 2.06835 0.00122 0.00000 0.02145 0.02155 2.08989 R25 2.05121 0.00002 0.00000 0.00163 0.00163 2.05284 R26 2.65700 0.00004 0.00000 0.00273 0.00329 2.66029 R27 2.05080 0.00002 0.00000 -0.00168 -0.00168 2.04912 A1 1.88408 0.00000 0.00000 0.01563 0.01516 1.89924 A2 1.53836 0.00002 0.00000 0.04544 0.04645 1.58481 A3 1.79233 -0.00012 0.00000 0.00633 0.00598 1.79830 A4 2.29814 0.00005 0.00000 -0.02007 -0.02155 2.27659 A5 1.90438 0.00000 0.00000 -0.00409 -0.00390 1.90048 A6 1.93994 -0.00001 0.00000 -0.01619 -0.01768 1.92226 A7 1.70974 -0.00001 0.00000 -0.01696 -0.01730 1.69245 A8 1.70301 0.00003 0.00000 0.04630 0.04651 1.74952 A9 1.67185 0.00004 0.00000 0.02391 0.02472 1.69657 A10 2.00252 0.00009 0.00000 0.00193 0.00214 2.00466 A11 2.10565 -0.00002 0.00000 0.00076 0.00058 2.10624 A12 2.09638 -0.00009 0.00000 -0.02509 -0.02678 2.06960 A13 1.71161 -0.00002 0.00000 0.01102 0.01110 1.72271 A14 1.69266 0.00010 0.00000 -0.04054 -0.04044 1.65222 A15 1.66511 0.00000 0.00000 -0.02146 -0.02096 1.64415 A16 2.00450 0.00000 0.00000 0.00098 0.00075 2.00526 A17 2.10667 0.00001 0.00000 0.00276 0.00276 2.10943 A18 2.09965 -0.00005 0.00000 0.01685 0.01546 2.11512 A19 1.87765 -0.00006 0.00000 -0.01597 -0.01628 1.86137 A20 2.30447 -0.00005 0.00000 0.01817 0.01640 2.32087 A21 1.90720 0.00007 0.00000 0.00546 0.00518 1.91239 A22 1.52803 0.00014 0.00000 -0.04998 -0.04923 1.47880 A23 1.78922 -0.00012 0.00000 0.00457 0.00466 1.79387 A24 1.94215 -0.00001 0.00000 0.01280 0.01222 1.95437 A25 1.88356 -0.00002 0.00000 0.01179 0.01204 1.89559 A26 1.91849 0.00005 0.00000 -0.00769 -0.00730 1.91119 A27 1.97029 -0.00005 0.00000 -0.00735 -0.00851 1.96177 A28 1.84414 0.00004 0.00000 0.00164 0.00150 1.84564 A29 1.91138 0.00003 0.00000 0.00615 0.00688 1.91825 A30 1.93110 -0.00003 0.00000 -0.00341 -0.00356 1.92754 A31 1.96656 0.00021 0.00000 0.00971 0.00870 1.97526 A32 1.88272 -0.00011 0.00000 -0.01005 -0.01010 1.87262 A33 1.91989 0.00009 0.00000 0.00833 0.00963 1.92953 A34 1.91198 -0.00002 0.00000 -0.00227 -0.00152 1.91046 A35 1.93489 -0.00017 0.00000 -0.02040 -0.02129 1.91361 A36 1.84294 -0.00001 0.00000 0.01524 0.01529 1.85823 A37 1.86393 0.00010 0.00000 -0.04499 -0.04518 1.81875 A38 2.12784 0.00038 0.00000 0.00100 -0.00076 2.12708 A39 0.91494 0.00047 0.00000 -0.01624 -0.01596 0.89898 A40 1.87316 0.00012 0.00000 0.00475 0.00449 1.87765 A41 1.58447 -0.00012 0.00000 -0.02073 -0.02119 1.56328 A42 1.87426 0.00015 0.00000 0.00226 0.00218 1.87644 A43 1.53458 -0.00013 0.00000 -0.00961 -0.00944 1.52514 A44 1.86389 -0.00035 0.00000 -0.00825 -0.00817 1.85572 A45 1.88725 0.00017 0.00000 0.00213 0.00223 1.88948 A46 1.89919 0.00000 0.00000 -0.00567 -0.00564 1.89355 A47 1.88938 0.00009 0.00000 -0.00089 -0.00094 1.88844 A48 1.89485 0.00001 0.00000 0.01617 0.01580 1.91065 A49 2.02311 0.00005 0.00000 -0.00410 -0.00391 2.01920 A50 1.81802 -0.00033 0.00000 0.00029 -0.00002 1.81800 A51 2.11442 0.00002 0.00000 -0.00231 -0.00231 2.11211 A52 2.05890 -0.00003 0.00000 0.00721 0.00726 2.06616 A53 2.09677 0.00001 0.00000 -0.00410 -0.00410 2.09267 A54 2.05801 -0.00006 0.00000 -0.00764 -0.00764 2.05037 A55 2.11464 0.00002 0.00000 0.00279 0.00272 2.11736 A56 2.09729 0.00005 0.00000 0.00365 0.00371 2.10100 D1 3.13803 -0.00005 0.00000 -0.01719 -0.01751 3.12052 D2 1.10625 -0.00015 0.00000 -0.02577 -0.02603 1.08022 D3 -1.01399 -0.00007 0.00000 -0.01446 -0.01506 -1.02905 D4 -0.81458 0.00001 0.00000 -0.01592 -0.01564 -0.83022 D5 -2.84636 -0.00008 0.00000 -0.02450 -0.02417 -2.87052 D6 1.31658 0.00000 0.00000 -0.01319 -0.01319 1.30339 D7 1.12742 0.00000 0.00000 -0.02180 -0.02216 1.10526 D8 -0.90435 -0.00010 0.00000 -0.03038 -0.03069 -0.93504 D9 -3.02460 -0.00002 0.00000 -0.01907 -0.01971 -3.04431 D10 -0.00381 -0.00003 0.00000 0.01232 0.01246 0.00865 D11 1.79422 0.00008 0.00000 -0.06631 -0.06667 1.72756 D12 -1.93390 0.00011 0.00000 0.01232 0.01270 -1.92119 D13 -1.81978 -0.00009 0.00000 -0.05800 -0.05744 -1.87721 D14 -0.02175 0.00002 0.00000 -0.13663 -0.13657 -0.15831 D15 2.53332 0.00004 0.00000 -0.05800 -0.05720 2.47612 D16 1.93172 -0.00016 0.00000 0.02544 0.02508 1.95680 D17 -2.55343 -0.00005 0.00000 -0.05319 -0.05405 -2.60748 D18 0.00164 -0.00003 0.00000 0.02545 0.02532 0.02695 D19 0.42204 0.00013 0.00000 0.01697 0.01647 0.43851 D20 1.95916 -0.00005 0.00000 0.00043 -0.00011 1.95905 D21 -1.57383 0.00018 0.00000 -0.00214 -0.00202 -1.57586 D22 -0.03671 0.00000 0.00000 -0.01868 -0.01861 -0.05531 D23 2.04434 0.00010 0.00000 0.06550 0.06535 2.10969 D24 -2.70171 -0.00008 0.00000 0.04895 0.04876 -2.65295 D25 -1.16791 0.00004 0.00000 0.03657 0.03695 -1.13096 D26 3.00261 0.00001 0.00000 0.04017 0.04032 3.04293 D27 1.00065 0.00004 0.00000 0.02328 0.02274 1.02339 D28 -2.95551 0.00001 0.00000 0.03202 0.03233 -2.92317 D29 1.21501 -0.00002 0.00000 0.03562 0.03571 1.25072 D30 -0.78695 0.00001 0.00000 0.01873 0.01813 -0.76881 D31 0.59892 0.00008 0.00000 0.08716 0.08695 0.68588 D32 -1.51375 0.00005 0.00000 0.09076 0.09033 -1.42341 D33 2.76748 0.00008 0.00000 0.07387 0.07275 2.84023 D34 1.16343 0.00002 0.00000 0.02747 0.02750 1.19093 D35 -1.80426 0.00001 0.00000 0.03493 0.03484 -1.76941 D36 2.95797 0.00003 0.00000 0.02260 0.02273 2.98070 D37 -0.00971 0.00002 0.00000 0.03007 0.03007 0.02036 D38 -0.62098 -0.00001 0.00000 -0.03605 -0.03533 -0.65631 D39 2.69452 -0.00003 0.00000 -0.02859 -0.02799 2.66653 D40 -3.13180 0.00004 0.00000 -0.01458 -0.01439 3.13700 D41 0.81979 0.00005 0.00000 -0.01044 -0.01088 0.80891 D42 -1.12200 0.00004 0.00000 -0.01268 -0.01291 -1.13492 D43 -1.09986 0.00006 0.00000 -0.02017 -0.02023 -1.12009 D44 2.85173 0.00008 0.00000 -0.01603 -0.01672 2.83501 D45 0.90993 0.00006 0.00000 -0.01827 -0.01875 0.89118 D46 1.02033 0.00003 0.00000 -0.01477 -0.01461 1.00572 D47 -1.31126 0.00005 0.00000 -0.01063 -0.01110 -1.32236 D48 3.03012 0.00003 0.00000 -0.01287 -0.01313 3.01699 D49 -2.99003 -0.00002 0.00000 0.04422 0.04381 -2.94622 D50 -0.98693 0.00003 0.00000 0.04859 0.04832 -0.93862 D51 1.17832 -0.00001 0.00000 0.03303 0.03229 1.21061 D52 -1.20506 0.00000 0.00000 0.03654 0.03635 -1.16871 D53 0.79804 0.00006 0.00000 0.04092 0.04086 0.83890 D54 2.96329 0.00001 0.00000 0.02535 0.02483 2.98812 D55 1.53989 -0.00008 0.00000 0.09066 0.09051 1.63040 D56 -2.74020 -0.00002 0.00000 0.09504 0.09502 -2.64518 D57 -0.57495 -0.00007 0.00000 0.07947 0.07900 -0.49595 D58 1.81137 -0.00004 0.00000 0.03318 0.03345 1.84481 D59 -1.15727 -0.00005 0.00000 0.02834 0.02821 -1.12906 D60 0.01862 -0.00002 0.00000 0.03300 0.03289 0.05151 D61 -2.95001 -0.00003 0.00000 0.02816 0.02765 -2.92236 D62 -2.70303 0.00007 0.00000 -0.02416 -0.02428 -2.72731 D63 0.61153 0.00006 0.00000 -0.02900 -0.02952 0.58201 D64 0.03404 0.00005 0.00000 -0.02166 -0.02160 0.01245 D65 -1.95418 0.00015 0.00000 -0.00796 -0.00747 -1.96164 D66 2.71876 0.00005 0.00000 0.04211 0.04202 2.76078 D67 -0.01469 0.00000 0.00000 -0.10247 -0.10233 -0.11701 D68 2.08120 -0.00002 0.00000 -0.11041 -0.11049 1.97071 D69 -2.17496 -0.00014 0.00000 -0.10510 -0.10514 -2.28011 D70 -2.11366 0.00004 0.00000 -0.11687 -0.11677 -2.23043 D71 -0.01777 0.00002 0.00000 -0.12482 -0.12493 -0.14270 D72 2.00925 -0.00010 0.00000 -0.11950 -0.11958 1.88966 D73 2.14361 0.00000 0.00000 -0.12053 -0.12060 2.02302 D74 -2.04368 -0.00002 0.00000 -0.12847 -0.12876 -2.17245 D75 -0.01666 -0.00014 0.00000 -0.12316 -0.12341 -0.14008 D76 -0.73743 0.00012 0.00000 0.03779 0.03785 -0.69958 D77 -1.71085 -0.00046 0.00000 0.08166 0.08226 -1.62859 D78 1.44934 0.00033 0.00000 0.04172 0.04069 1.49003 D79 0.47592 -0.00025 0.00000 0.08559 0.08510 0.56102 D80 -2.76455 0.00021 0.00000 0.03723 0.03646 -2.72808 D81 2.54522 -0.00037 0.00000 0.08109 0.08087 2.62609 D82 0.05298 -0.00020 0.00000 -0.02372 -0.02342 0.02955 D83 -1.82100 -0.00036 0.00000 -0.02666 -0.02659 -1.84758 D84 2.10691 0.00018 0.00000 0.01053 0.01083 2.11773 D85 0.23293 0.00002 0.00000 0.00760 0.00766 0.24060 D86 1.20048 0.00018 0.00000 -0.08437 -0.08447 1.11601 D87 -0.32056 0.00004 0.00000 -0.00872 -0.00867 -0.32923 D88 -0.05555 -0.00003 0.00000 0.01019 0.01003 -0.04551 D89 -2.08539 -0.00004 0.00000 0.01441 0.01421 -2.07117 D90 1.98672 -0.00021 0.00000 0.02185 0.02131 2.00804 D91 0.05654 0.00002 0.00000 0.00489 0.00495 0.06150 D92 2.08497 0.00008 0.00000 0.00266 0.00289 2.08786 D93 -1.98860 0.00020 0.00000 0.00765 0.00792 -1.98067 D94 1.63033 -0.00016 0.00000 -0.01993 -0.02035 1.60999 D95 -2.62443 -0.00010 0.00000 -0.02216 -0.02241 -2.64684 D96 -0.41481 0.00003 0.00000 -0.01717 -0.01738 -0.43218 D97 -1.56951 0.00032 0.00000 0.02698 0.02733 -1.54217 D98 0.45292 -0.00009 0.00000 0.02291 0.02309 0.47602 D99 2.58299 0.00006 0.00000 0.03154 0.03155 2.61454 D100 0.00070 0.00001 0.00000 0.01400 0.01435 0.01505 D101 2.97018 0.00002 0.00000 0.00654 0.00699 2.97717 D102 -2.96975 -0.00001 0.00000 0.00905 0.00901 -2.96074 D103 -0.00027 0.00000 0.00000 0.00158 0.00165 0.00138 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.143180 0.001800 NO RMS Displacement 0.032342 0.001200 NO Predicted change in Energy=-2.588489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167230 0.233826 0.004946 2 6 0 1.823079 -0.403390 1.067130 3 6 0 1.946564 2.304479 1.124324 4 6 0 0.149337 1.634176 -0.006575 5 1 0 0.383070 -0.468247 -0.782078 6 1 0 0.454787 2.361939 -0.729718 7 1 0 1.808140 3.379862 1.031172 8 1 0 1.635990 -1.473896 0.974251 9 6 0 1.493106 1.719062 2.432705 10 1 0 2.152704 2.100654 3.238793 11 1 0 0.476433 2.092871 2.673264 12 6 0 1.511972 0.179897 2.424615 13 1 0 2.291670 -0.184412 3.127168 14 1 0 0.551089 -0.203707 2.798872 15 8 0 -0.913423 2.099199 0.793016 16 8 0 -0.917422 -0.233125 0.792433 17 6 0 -1.588884 0.933288 1.349160 18 1 0 -2.627501 0.934298 0.991848 19 1 0 -1.459695 0.943776 2.447462 20 6 0 2.839904 1.628231 0.305683 21 1 0 3.455054 2.162276 -0.412973 22 6 0 2.788752 0.221678 0.277461 23 1 0 3.361353 -0.333234 -0.457392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.067877 0.000000 3 C 2.950702 2.711287 0.000000 4 C 1.400512 2.847092 2.226716 0.000000 5 H 1.076522 2.344654 3.710376 2.253047 0.000000 6 H 2.269645 3.570425 2.380372 1.070455 2.831579 7 H 3.693679 3.783452 1.088249 2.622206 4.486272 8 H 2.452167 1.090694 3.794088 3.582216 2.380300 9 C 3.139727 2.545286 1.503396 2.786217 4.043677 10 H 4.229057 3.330917 2.134249 3.842329 5.089033 11 H 3.266738 3.259516 2.145992 2.738418 4.302026 12 C 2.768761 1.509893 2.528533 3.143626 3.460836 13 H 3.799531 2.123979 3.213264 4.209180 4.359532 14 H 2.853911 2.157954 3.323021 3.377833 3.594637 15 O 2.295318 3.718405 2.886422 1.408918 3.279267 16 O 1.419384 2.759492 3.840834 2.294167 2.055638 17 C 2.319503 3.675288 3.798698 2.313152 3.224140 18 H 3.045515 4.647875 4.776717 3.032739 3.765300 19 H 3.019404 3.807464 3.899335 3.014620 3.977376 20 C 3.029520 2.396083 1.387638 2.708632 3.408001 21 H 3.834496 3.381817 2.158482 3.372212 4.061154 22 C 2.635676 1.395281 2.400941 3.007048 2.717705 23 H 3.276848 2.166881 3.385408 3.793546 2.998969 6 7 8 9 10 6 H 0.000000 7 H 2.443044 0.000000 8 H 4.360320 4.857144 0.000000 9 C 3.390032 2.195859 3.513187 0.000000 10 H 4.324381 2.574624 4.262928 1.109261 0.000000 11 H 3.413672 2.475127 4.117408 1.109606 1.769115 12 C 3.978538 3.502738 2.203173 1.539301 2.182368 13 H 4.973290 4.163058 2.593788 2.177888 2.292008 14 H 4.363802 4.188903 2.473789 2.172215 2.840561 15 O 2.063916 3.017237 4.393104 2.936744 3.922112 16 O 3.306700 4.532037 2.844729 3.508871 4.566933 17 C 3.246439 4.198405 4.041646 3.360085 4.351199 18 H 3.808208 5.065298 4.896639 4.435237 5.409207 19 H 3.971260 4.314990 4.195087 3.052920 3.874790 20 C 2.701697 2.158491 3.394051 2.519193 3.049354 21 H 3.023541 2.506072 4.295944 3.484761 3.877539 22 C 3.323029 3.391726 2.165490 2.926761 3.564350 23 H 3.973192 4.291315 2.515470 4.006860 4.587639 11 12 13 14 15 11 H 0.000000 12 C 2.189437 0.000000 13 H 2.947393 1.110959 0.000000 14 H 2.301222 1.100235 1.771376 0.000000 15 O 2.338178 3.496909 4.575562 3.386980 0.000000 16 O 3.300094 2.955767 3.968833 2.486602 2.332328 17 C 2.713562 3.367418 4.412398 2.823810 1.457701 18 H 3.715355 4.444905 5.478079 3.829338 2.081968 19 H 2.262741 3.068360 3.975870 2.341678 2.090600 20 C 3.377473 2.889800 3.398089 3.848462 3.814022 21 H 4.289739 3.969547 4.403750 4.934252 4.532326 22 C 3.819431 2.498436 2.921101 3.397882 4.182939 23 H 4.899975 3.462583 3.743720 4.303211 5.074837 16 17 18 19 20 16 O 0.000000 17 C 1.456477 0.000000 18 H 2.080148 1.098363 0.000000 19 H 2.101970 1.105924 1.866193 0.000000 20 C 4.221264 4.602819 5.553817 4.852035 0.000000 21 H 5.129279 5.482411 6.362306 5.815633 1.086316 22 C 3.769319 4.562742 5.509444 4.824897 1.407765 23 H 4.458700 5.419645 6.290732 5.771606 2.168303 21 22 23 21 H 0.000000 22 C 2.164851 0.000000 23 H 2.497664 1.084347 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 0.635236 0.781314 -0.919233 2 6 0 -1.014397 1.345704 0.192653 3 6 0 -1.179922 -1.353948 0.004077 4 6 0 0.631527 -0.612351 -1.057503 5 1 0 0.433119 1.555058 -1.639905 6 1 0 0.317483 -1.266769 -1.844261 7 1 0 -1.057798 -2.418524 -0.185789 8 1 0 -0.810451 2.417149 0.197529 9 6 0 -0.722205 -0.896580 1.361099 10 1 0 -1.390532 -1.339165 2.127857 11 1 0 0.287693 -1.306566 1.569049 12 6 0 -0.717251 0.637102 1.492409 13 1 0 -1.493761 0.948524 2.223354 14 1 0 0.248086 0.970099 1.901987 15 8 0 1.684075 -1.164498 -0.300980 16 8 0 1.724121 1.157950 -0.090303 17 6 0 2.375458 -0.064483 0.359965 18 1 0 3.415222 -0.049467 0.006318 19 1 0 2.242153 -0.172324 1.452516 20 6 0 -2.059738 -0.592407 -0.751913 21 1 0 -2.680466 -1.049465 -1.517339 22 6 0 -1.986753 0.809947 -0.652508 23 1 0 -2.548049 1.438038 -1.335339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9014866 1.0914617 1.0171381 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0013777775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 -0.045870 0.001375 0.009810 Ang= -5.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.500308098094E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9999 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 -0.001279167 -0.000656295 0.001095794 2 6 0.000438357 0.000319973 -0.000702012 3 6 0.000210167 0.000254561 -0.001204633 4 6 -0.001243402 0.000669174 0.001399406 5 1 0.000504812 -0.000059386 -0.000088728 6 1 -0.000259250 0.000258378 0.000060512 7 1 0.000206729 0.000131032 -0.000202396 8 1 0.000408236 -0.000164881 0.000445424 9 6 0.000365855 0.000609220 -0.001037153 10 1 0.000261831 -0.000104637 -0.000141813 11 1 -0.000051551 0.000413400 0.000710022 12 6 0.001025378 0.000338612 0.000511322 13 1 -0.000452760 -0.000184716 0.000387728 14 1 -0.002886077 -0.002662520 0.000931156 15 8 0.000127799 -0.001717288 0.000120818 16 8 -0.001469585 0.003715134 0.002504333 17 6 0.003842136 -0.001021664 0.000235666 18 1 0.000632748 0.000013574 -0.000007216 19 1 0.000348244 -0.000823577 -0.004709688 20 6 -0.000324040 -0.000841968 0.000174138 21 1 -0.000091344 -0.000045130 0.000053318 22 6 -0.000353745 0.001441279 -0.000621286 23 1 0.000038628 0.000117726 0.000085290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004709688 RMS 0.001196914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568991 RMS 0.000603593 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09628 0.00023 0.00218 0.00249 0.00342 Eigenvalues --- 0.00711 0.01068 0.01178 0.01315 0.01370 Eigenvalues --- 0.01630 0.01832 0.02070 0.02144 0.02306 Eigenvalues --- 0.02554 0.02699 0.02736 0.02862 0.03078 Eigenvalues --- 0.03573 0.03671 0.03825 0.04040 0.04468 Eigenvalues --- 0.04585 0.04652 0.04896 0.05431 0.05739 Eigenvalues --- 0.05877 0.06880 0.07284 0.07604 0.09381 Eigenvalues --- 0.09647 0.10236 0.10479 0.12259 0.14103 Eigenvalues --- 0.20084 0.20531 0.20891 0.21973 0.23448 Eigenvalues --- 0.24428 0.25133 0.25766 0.26123 0.26309 Eigenvalues --- 0.26494 0.26828 0.27588 0.28272 0.29355 Eigenvalues --- 0.30122 0.31716 0.33237 0.34636 0.40342 Eigenvalues --- 0.47975 0.48657 0.58022 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 R11 1 0.58905 0.54758 -0.16095 0.16030 -0.14632 D17 R7 D15 D66 D39 1 -0.14532 -0.14218 0.12506 0.10855 0.10092 RFO step: Lambda0=2.741309286D-06 Lambda=-6.79920749D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02057572 RMS(Int)= 0.00040580 Iteration 2 RMS(Cart)= 0.00044627 RMS(Int)= 0.00019871 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90772 -0.00015 0.00000 0.07658 0.07637 3.98409 R2 2.64658 -0.00002 0.00000 0.00108 0.00100 2.64758 R3 2.03433 0.00020 0.00000 -0.00294 -0.00294 2.03139 R4 2.68225 -0.00088 0.00000 -0.00757 -0.00772 2.67452 R5 2.06111 0.00005 0.00000 -0.00074 -0.00074 2.06037 R6 2.85329 0.00035 0.00000 -0.00186 -0.00169 2.85159 R7 2.63670 0.00051 0.00000 -0.00482 -0.00475 2.63195 R8 4.20788 -0.00042 0.00000 -0.08274 -0.08262 4.12527 R9 2.05649 0.00012 0.00000 0.00138 0.00138 2.05787 R10 2.84101 0.00033 0.00000 0.00502 0.00497 2.84598 R11 2.62226 -0.00045 0.00000 0.00183 0.00195 2.62420 R12 2.02287 0.00006 0.00000 0.00313 0.00313 2.02600 R13 2.66247 -0.00214 0.00000 0.00042 0.00047 2.66294 R14 2.09620 0.00002 0.00000 0.00136 0.00136 2.09756 R15 2.09685 0.00034 0.00000 -0.00085 -0.00085 2.09600 R16 2.90886 0.00111 0.00000 0.00343 0.00318 2.91204 R17 2.09941 -0.00001 0.00000 -0.00088 -0.00088 2.09853 R18 2.07914 0.00231 0.00000 0.01493 0.01491 2.09405 R19 4.69900 -0.00066 0.00000 -0.09326 -0.09349 4.60551 R20 4.42513 -0.00097 0.00000 -0.06657 -0.06640 4.35873 R21 2.75466 -0.00166 0.00000 -0.00798 -0.00783 2.74683 R22 2.75234 -0.00352 0.00000 -0.01056 -0.01062 2.74173 R23 2.07560 -0.00060 0.00000 -0.00020 -0.00020 2.07540 R24 2.08989 -0.00357 0.00000 -0.01684 -0.01672 2.07318 R25 2.05284 -0.00011 0.00000 -0.00099 -0.00099 2.05185 R26 2.66029 -0.00080 0.00000 -0.00292 -0.00271 2.65758 R27 2.04912 -0.00010 0.00000 0.00099 0.00099 2.05011 A1 1.89924 0.00000 0.00000 -0.00757 -0.00780 1.89144 A2 1.58481 -0.00013 0.00000 -0.02912 -0.02870 1.55611 A3 1.79830 0.00047 0.00000 -0.00368 -0.00382 1.79449 A4 2.27659 -0.00015 0.00000 0.01291 0.01237 2.28897 A5 1.90048 -0.00017 0.00000 0.00141 0.00153 1.90201 A6 1.92226 0.00016 0.00000 0.01308 0.01252 1.93478 A7 1.69245 0.00022 0.00000 0.01537 0.01519 1.70764 A8 1.74952 -0.00008 0.00000 -0.02950 -0.02943 1.72009 A9 1.69657 -0.00028 0.00000 -0.01742 -0.01700 1.67956 A10 2.00466 -0.00038 0.00000 -0.00364 -0.00346 2.00120 A11 2.10624 0.00011 0.00000 -0.00110 -0.00114 2.10510 A12 2.06960 0.00033 0.00000 0.01960 0.01890 2.08850 A13 1.72271 0.00015 0.00000 -0.00523 -0.00518 1.71753 A14 1.65222 -0.00026 0.00000 0.02306 0.02304 1.67526 A15 1.64415 0.00001 0.00000 0.01160 0.01180 1.65595 A16 2.00526 0.00000 0.00000 0.00030 0.00021 2.00546 A17 2.10943 -0.00003 0.00000 -0.00219 -0.00218 2.10725 A18 2.11512 0.00006 0.00000 -0.00842 -0.00889 2.10623 A19 1.86137 0.00009 0.00000 0.00875 0.00866 1.87003 A20 2.32087 0.00013 0.00000 -0.00776 -0.00832 2.31255 A21 1.91239 -0.00031 0.00000 -0.00249 -0.00259 1.90980 A22 1.47880 -0.00036 0.00000 0.02754 0.02775 1.50655 A23 1.79387 0.00057 0.00000 -0.00266 -0.00266 1.79121 A24 1.95437 0.00010 0.00000 -0.00716 -0.00729 1.94707 A25 1.89559 0.00008 0.00000 -0.00867 -0.00855 1.88704 A26 1.91119 -0.00022 0.00000 0.00456 0.00470 1.91589 A27 1.96177 0.00032 0.00000 0.00804 0.00754 1.96931 A28 1.84564 -0.00007 0.00000 -0.00117 -0.00122 1.84441 A29 1.91825 -0.00025 0.00000 -0.00643 -0.00610 1.91215 A30 1.92754 0.00011 0.00000 0.00290 0.00281 1.93034 A31 1.97526 -0.00077 0.00000 -0.00672 -0.00708 1.96818 A32 1.87262 0.00042 0.00000 0.00691 0.00686 1.87949 A33 1.92953 -0.00032 0.00000 -0.00805 -0.00756 1.92197 A34 1.91046 -0.00004 0.00000 -0.00018 0.00016 1.91062 A35 1.91361 0.00076 0.00000 0.02012 0.01970 1.93331 A36 1.85823 -0.00002 0.00000 -0.01291 -0.01284 1.84539 A37 1.81875 -0.00034 0.00000 0.02564 0.02549 1.84423 A38 2.12708 -0.00135 0.00000 -0.00473 -0.00545 2.12163 A39 0.89898 -0.00128 0.00000 0.00819 0.00832 0.90730 A40 1.87765 -0.00029 0.00000 -0.00343 -0.00352 1.87413 A41 1.56328 0.00042 0.00000 0.01487 0.01469 1.57797 A42 1.87644 -0.00041 0.00000 -0.00138 -0.00146 1.87498 A43 1.52514 0.00038 0.00000 0.00738 0.00745 1.53259 A44 1.85572 0.00118 0.00000 0.00625 0.00630 1.86202 A45 1.88948 -0.00061 0.00000 -0.00221 -0.00218 1.88730 A46 1.89355 -0.00003 0.00000 0.00338 0.00338 1.89693 A47 1.88844 -0.00022 0.00000 0.00101 0.00100 1.88944 A48 1.91065 -0.00013 0.00000 -0.01122 -0.01135 1.89930 A49 2.01920 -0.00007 0.00000 0.00325 0.00333 2.02252 A50 1.81800 0.00101 0.00000 0.00268 0.00252 1.82052 A51 2.11211 -0.00009 0.00000 0.00132 0.00133 2.11344 A52 2.06616 0.00014 0.00000 -0.00433 -0.00431 2.06185 A53 2.09267 -0.00004 0.00000 0.00259 0.00259 2.09525 A54 2.05037 0.00026 0.00000 0.00535 0.00533 2.05570 A55 2.11736 -0.00003 0.00000 -0.00186 -0.00188 2.11548 A56 2.10100 -0.00022 0.00000 -0.00253 -0.00249 2.09850 D1 3.12052 0.00007 0.00000 0.00989 0.00976 3.13028 D2 1.08022 0.00042 0.00000 0.01636 0.01628 1.09649 D3 -1.02905 0.00018 0.00000 0.00833 0.00807 -1.02098 D4 -0.83022 -0.00015 0.00000 0.00752 0.00759 -0.82263 D5 -2.87052 0.00020 0.00000 0.01399 0.01410 -2.85642 D6 1.30339 -0.00005 0.00000 0.00596 0.00590 1.30929 D7 1.10526 0.00003 0.00000 0.01325 0.01309 1.11835 D8 -0.93504 0.00038 0.00000 0.01972 0.01960 -0.91544 D9 -3.04431 0.00014 0.00000 0.01169 0.01140 -3.03291 D10 0.00865 0.00021 0.00000 -0.00608 -0.00603 0.00263 D11 1.72756 -0.00017 0.00000 0.03869 0.03861 1.76616 D12 -1.92119 -0.00035 0.00000 -0.00618 -0.00603 -1.92723 D13 -1.87721 0.00049 0.00000 0.03586 0.03602 -1.84120 D14 -0.15831 0.00011 0.00000 0.08062 0.08065 -0.07766 D15 2.47612 -0.00007 0.00000 0.03575 0.03601 2.51213 D16 1.95680 0.00068 0.00000 -0.01349 -0.01363 1.94317 D17 -2.60748 0.00030 0.00000 0.03128 0.03101 -2.57648 D18 0.02695 0.00012 0.00000 -0.01359 -0.01363 0.01332 D19 0.43851 -0.00038 0.00000 -0.01162 -0.01185 0.42666 D20 1.95905 0.00016 0.00000 0.00085 0.00060 1.95966 D21 -1.57586 -0.00054 0.00000 -0.00180 -0.00177 -1.57763 D22 -0.05531 0.00000 0.00000 0.01067 0.01068 -0.04463 D23 2.10969 -0.00029 0.00000 -0.04153 -0.04163 2.06806 D24 -2.65295 0.00025 0.00000 -0.02906 -0.02918 -2.68213 D25 -1.13096 -0.00030 0.00000 -0.02470 -0.02451 -1.15547 D26 3.04293 -0.00006 0.00000 -0.02505 -0.02500 3.01793 D27 1.02339 -0.00011 0.00000 -0.00935 -0.00963 1.01377 D28 -2.92317 -0.00041 0.00000 -0.02595 -0.02578 -2.94895 D29 1.25072 -0.00017 0.00000 -0.02630 -0.02628 1.22445 D30 -0.76881 -0.00022 0.00000 -0.01060 -0.01090 -0.77972 D31 0.68588 -0.00057 0.00000 -0.05689 -0.05694 0.62894 D32 -1.42341 -0.00033 0.00000 -0.05724 -0.05743 -1.48084 D33 2.84023 -0.00038 0.00000 -0.04154 -0.04206 2.79818 D34 1.19093 -0.00002 0.00000 -0.01616 -0.01616 1.17477 D35 -1.76941 -0.00012 0.00000 -0.02191 -0.02195 -1.79136 D36 2.98070 0.00009 0.00000 -0.00921 -0.00915 2.97155 D37 0.02036 0.00000 0.00000 -0.01496 -0.01494 0.00542 D38 -0.65631 0.00014 0.00000 0.02336 0.02370 -0.63260 D39 2.66653 0.00004 0.00000 0.01761 0.01791 2.68445 D40 3.13700 -0.00017 0.00000 0.00734 0.00737 -3.13881 D41 0.80891 -0.00021 0.00000 0.00523 0.00509 0.81400 D42 -1.13492 -0.00023 0.00000 0.00683 0.00671 -1.12821 D43 -1.12009 -0.00020 0.00000 0.01163 0.01158 -1.10851 D44 2.83501 -0.00023 0.00000 0.00953 0.00930 2.84431 D45 0.89118 -0.00026 0.00000 0.01112 0.01092 0.90209 D46 1.00572 -0.00017 0.00000 0.00791 0.00790 1.01363 D47 -1.32236 -0.00021 0.00000 0.00580 0.00562 -1.31674 D48 3.01699 -0.00023 0.00000 0.00740 0.00724 3.02423 D49 -2.94622 -0.00006 0.00000 -0.02851 -0.02868 -2.97490 D50 -0.93862 -0.00022 0.00000 -0.03220 -0.03231 -0.97093 D51 1.21061 -0.00001 0.00000 -0.01961 -0.01993 1.19068 D52 -1.16871 -0.00002 0.00000 -0.02297 -0.02305 -1.19176 D53 0.83890 -0.00018 0.00000 -0.02666 -0.02669 0.81221 D54 2.98812 0.00003 0.00000 -0.01407 -0.01430 2.97383 D55 1.63040 0.00009 0.00000 -0.05516 -0.05526 1.57514 D56 -2.64518 -0.00007 0.00000 -0.05886 -0.05889 -2.70407 D57 -0.49595 0.00013 0.00000 -0.04626 -0.04651 -0.54246 D58 1.84481 0.00011 0.00000 -0.02047 -0.02033 1.82448 D59 -1.12906 0.00005 0.00000 -0.01786 -0.01791 -1.14696 D60 0.05151 -0.00007 0.00000 -0.02111 -0.02115 0.03036 D61 -2.92236 -0.00012 0.00000 -0.01851 -0.01873 -2.94109 D62 -2.72731 -0.00019 0.00000 0.01261 0.01258 -2.71472 D63 0.58201 -0.00024 0.00000 0.01521 0.01501 0.59702 D64 0.01245 -0.00020 0.00000 0.01093 0.01096 0.02341 D65 -1.96164 -0.00045 0.00000 0.00329 0.00346 -1.95818 D66 2.76078 -0.00030 0.00000 -0.02437 -0.02436 2.73643 D67 -0.11701 0.00024 0.00000 0.06419 0.06422 -0.05279 D68 1.97071 0.00024 0.00000 0.06845 0.06842 2.03913 D69 -2.28011 0.00063 0.00000 0.06430 0.06432 -2.21579 D70 -2.23043 0.00010 0.00000 0.07433 0.07434 -2.15609 D71 -0.14270 0.00010 0.00000 0.07859 0.07854 -0.06417 D72 1.88966 0.00049 0.00000 0.07443 0.07444 1.96410 D73 2.02302 0.00026 0.00000 0.07787 0.07781 2.10083 D74 -2.17245 0.00027 0.00000 0.08213 0.08201 -2.09044 D75 -0.14008 0.00066 0.00000 0.07798 0.07791 -0.06217 D76 -0.69958 -0.00034 0.00000 -0.02812 -0.02819 -0.72777 D77 -1.62859 0.00118 0.00000 -0.05360 -0.05321 -1.68180 D78 1.49003 -0.00101 0.00000 -0.02802 -0.02857 1.46146 D79 0.56102 0.00051 0.00000 -0.05350 -0.05359 0.50743 D80 -2.72808 -0.00067 0.00000 -0.02489 -0.02536 -2.75345 D81 2.62609 0.00085 0.00000 -0.05037 -0.05038 2.57571 D82 0.02955 0.00074 0.00000 0.01925 0.01941 0.04896 D83 -1.84758 0.00118 0.00000 0.02155 0.02162 -1.82596 D84 2.11773 -0.00053 0.00000 -0.00794 -0.00785 2.10988 D85 0.24060 -0.00009 0.00000 -0.00564 -0.00564 0.23496 D86 1.11601 -0.00036 0.00000 0.05388 0.05370 1.16971 D87 -0.32923 -0.00012 0.00000 0.00606 0.00614 -0.32309 D88 -0.04551 0.00014 0.00000 -0.00432 -0.00438 -0.04990 D89 -2.07117 0.00008 0.00000 -0.00761 -0.00770 -2.07887 D90 2.00804 0.00059 0.00000 -0.01241 -0.01261 1.99543 D91 0.06150 -0.00007 0.00000 -0.00369 -0.00366 0.05783 D92 2.08786 -0.00029 0.00000 -0.00257 -0.00248 2.08537 D93 -1.98067 -0.00061 0.00000 -0.00538 -0.00525 -1.98593 D94 1.60999 0.00051 0.00000 0.01433 0.01417 1.62416 D95 -2.64684 0.00029 0.00000 0.01545 0.01535 -2.63149 D96 -0.43218 -0.00003 0.00000 0.01264 0.01258 -0.41960 D97 -1.54217 -0.00110 0.00000 -0.01933 -0.01925 -1.56142 D98 0.47602 0.00022 0.00000 -0.01608 -0.01605 0.45997 D99 2.61454 -0.00023 0.00000 -0.02131 -0.02133 2.59321 D100 0.01505 -0.00005 0.00000 -0.00877 -0.00857 0.00647 D101 2.97717 0.00006 0.00000 -0.00302 -0.00279 2.97439 D102 -2.96074 -0.00010 0.00000 -0.00608 -0.00606 -2.96681 D103 0.00138 0.00001 0.00000 -0.00033 -0.00027 0.00111 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.093646 0.001800 NO RMS Displacement 0.020522 0.001200 NO Predicted change in Energy=-3.873916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161361 0.241253 0.001976 2 6 0 1.850824 -0.412269 1.080636 3 6 0 1.916231 2.297181 1.108849 4 6 0 0.156532 1.642270 -0.004716 5 1 0 0.398745 -0.468960 -0.769257 6 1 0 0.441458 2.364030 -0.744513 7 1 0 1.771195 3.372603 1.017684 8 1 0 1.679936 -1.485184 0.988956 9 6 0 1.493696 1.709976 2.429746 10 1 0 2.189318 2.081331 3.210939 11 1 0 0.493280 2.098274 2.710141 12 6 0 1.496010 0.168994 2.427230 13 1 0 2.242114 -0.201240 3.161704 14 1 0 0.518091 -0.225998 2.767226 15 8 0 -0.905574 2.111051 0.793988 16 8 0 -0.915699 -0.218914 0.796489 17 6 0 -1.576772 0.947876 1.350182 18 1 0 -2.617239 0.953017 0.998659 19 1 0 -1.438983 0.949573 2.438572 20 6 0 2.824683 1.632100 0.295965 21 1 0 3.429304 2.171060 -0.427153 22 6 0 2.796440 0.226124 0.281841 23 1 0 3.378353 -0.324648 -0.449578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108289 0.000000 3 C 2.920887 2.710386 0.000000 4 C 1.401041 2.875715 2.182997 0.000000 5 H 1.074967 2.352413 3.671728 2.258425 0.000000 6 H 2.267572 3.609060 2.369468 1.072111 2.833421 7 H 3.664502 3.786232 1.088980 2.578079 4.453581 8 H 2.502156 1.090300 3.791635 3.617888 2.401140 9 C 3.134698 2.539992 1.506026 2.778343 4.022474 10 H 4.218523 3.297091 2.130715 3.829546 5.054908 11 H 3.300433 3.286493 2.151393 2.773407 4.325025 12 C 2.769182 1.508999 2.538483 3.143104 3.439260 13 H 3.809096 2.128024 3.250003 4.215969 4.349958 14 H 2.827046 2.157651 3.327378 3.362262 3.546827 15 O 2.293856 3.747937 2.845411 1.409167 3.286554 16 O 1.415297 2.787790 3.801070 2.292513 2.059574 17 C 2.310429 3.697440 3.752324 2.307005 3.225230 18 H 3.036545 4.672720 4.729828 3.029131 3.774083 19 H 2.999970 3.810700 3.852489 2.999192 3.959753 20 C 3.018968 2.396572 1.388668 2.685059 3.381469 21 H 3.819392 3.382102 2.159769 3.342022 4.033737 22 C 2.649943 1.392770 2.397496 3.009435 2.708670 23 H 3.297451 2.163927 3.382379 3.800894 3.000181 6 7 8 9 10 6 H 0.000000 7 H 2.427088 0.000000 8 H 4.399454 4.858729 0.000000 9 C 3.407479 2.198921 3.509930 0.000000 10 H 4.333651 2.579258 4.232813 1.109981 0.000000 11 H 3.465249 2.474145 4.148710 1.109156 1.768510 12 C 3.998777 3.510791 2.199720 1.540985 2.179887 13 H 5.008144 4.194155 2.585611 2.179137 2.283713 14 H 4.364221 4.192981 2.469347 2.194013 2.883340 15 O 2.060456 2.967599 4.433484 2.931392 3.926944 16 O 3.299722 4.490804 2.894444 3.491894 4.556514 17 C 3.235196 4.147136 4.081226 3.342757 4.350927 18 H 3.792787 5.011298 4.940711 4.418232 5.410200 19 H 3.958381 4.265588 4.213915 3.029669 3.878401 20 C 2.701496 2.158718 3.392366 2.516071 3.017047 21 H 3.010844 2.506110 4.293458 3.481530 3.844650 22 C 3.342153 3.390121 2.162214 2.917611 3.519944 23 H 3.992659 4.290160 2.510149 3.997766 4.538934 11 12 13 14 15 11 H 0.000000 12 C 2.192630 0.000000 13 H 2.924054 1.110494 0.000000 14 H 2.325105 1.108125 1.768752 0.000000 15 O 2.372467 3.493804 4.567352 3.373764 0.000000 16 O 3.319133 2.937028 3.945420 2.437131 2.329988 17 C 2.730938 3.347937 4.380179 2.788269 1.453559 18 H 3.730431 4.424288 5.442829 3.787901 2.076711 19 H 2.264267 3.037041 3.923999 2.306538 2.082838 20 C 3.388363 2.906603 3.451519 3.857464 3.793710 21 H 4.297459 3.986653 4.462860 4.942176 4.503993 22 C 3.834857 2.509397 2.963701 3.401827 4.185708 23 H 4.917115 3.473172 3.787826 4.305654 5.082432 16 17 18 19 20 16 O 0.000000 17 C 1.450859 0.000000 18 H 2.075941 1.098256 0.000000 19 H 2.082215 1.097079 1.860550 0.000000 20 C 4.203242 4.577373 5.528965 4.820317 0.000000 21 H 5.107674 5.451229 6.330660 5.779674 1.085792 22 C 3.773977 4.559305 5.509095 4.807668 1.406331 23 H 4.472444 5.423257 6.298964 5.759495 2.165929 21 22 23 21 H 0.000000 22 C 2.164709 0.000000 23 H 2.496329 1.084872 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 0.629670 0.727861 -0.968922 2 6 0 -1.058877 1.352751 0.127985 3 6 0 -1.132030 -1.356086 0.072787 4 6 0 0.630513 -0.672295 -1.018703 5 1 0 0.394994 1.462141 -1.718130 6 1 0 0.344186 -1.370136 -1.780579 7 1 0 -0.989978 -2.428607 -0.051301 8 1 0 -0.884851 2.427482 0.069489 9 6 0 -0.708991 -0.811005 1.411458 10 1 0 -1.406360 -1.204211 2.180303 11 1 0 0.290065 -1.210619 1.680573 12 6 0 -0.706913 0.729325 1.456344 13 1 0 -1.452609 1.078937 2.201264 14 1 0 0.271827 1.110859 1.809108 15 8 0 1.690572 -1.168473 -0.233952 16 8 0 1.707334 1.160273 -0.159770 17 6 0 2.364589 -0.024891 0.358294 18 1 0 3.405348 -0.022209 0.007609 19 1 0 2.225833 -0.059669 1.446007 20 6 0 -2.037863 -0.663707 -0.719978 21 1 0 -2.643378 -1.178429 -1.459814 22 6 0 -2.005602 0.741952 -0.690822 23 1 0 -2.585296 1.316631 -1.405417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998368 1.0963815 1.0219494 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2791385354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.029932 -0.000916 -0.005842 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.538229120815E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 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 -0.000337804 0.000160512 -0.000177433 2 6 0.000344823 -0.000053203 0.000115524 3 6 -0.000157375 -0.000128312 -0.000052306 4 6 0.000329568 -0.000104399 -0.000005057 5 1 0.000077431 -0.000020574 0.000092888 6 1 -0.000093860 -0.000033571 -0.000041798 7 1 -0.000047447 -0.000017948 0.000011160 8 1 -0.000026286 0.000035107 -0.000076946 9 6 -0.000067737 -0.000052785 0.000156468 10 1 0.000085104 0.000008037 -0.000053075 11 1 0.000042113 0.000003255 0.000115819 12 6 0.000007772 -0.000037776 -0.000109908 13 1 -0.000083496 -0.000034950 0.000069991 14 1 -0.000082318 0.000341250 -0.000378649 15 8 -0.000012730 0.000085487 -0.000012964 16 8 0.000142019 -0.000138574 0.000016179 17 6 -0.000112218 0.000004509 -0.000006725 18 1 -0.000027362 -0.000016081 0.000009089 19 1 0.000075921 0.000009038 0.000206729 20 6 0.000053733 0.000136907 0.000053482 21 1 -0.000006724 -0.000000061 -0.000015086 22 6 -0.000104618 -0.000132464 0.000084510 23 1 0.000001492 -0.000013403 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378649 RMS 0.000122050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168019 RMS 0.000043951 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09623 -0.00009 0.00216 0.00246 0.00343 Eigenvalues --- 0.00712 0.01068 0.01180 0.01316 0.01379 Eigenvalues --- 0.01644 0.01841 0.02106 0.02146 0.02307 Eigenvalues --- 0.02559 0.02703 0.02739 0.02887 0.03085 Eigenvalues --- 0.03575 0.03677 0.03828 0.04044 0.04473 Eigenvalues --- 0.04590 0.04659 0.04901 0.05449 0.05744 Eigenvalues --- 0.05882 0.06884 0.07297 0.07619 0.09412 Eigenvalues --- 0.09674 0.10237 0.10480 0.12305 0.14130 Eigenvalues --- 0.20095 0.20566 0.20953 0.21993 0.23453 Eigenvalues --- 0.24456 0.25135 0.25772 0.26126 0.26314 Eigenvalues --- 0.26495 0.26831 0.27589 0.28291 0.29366 Eigenvalues --- 0.30154 0.31739 0.33267 0.34659 0.40357 Eigenvalues --- 0.47990 0.48672 0.58039 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 R11 1 -0.58956 -0.54695 0.16096 -0.16009 0.14587 D17 R7 D15 D66 D39 1 0.14466 0.14263 -0.12617 -0.10954 -0.10188 RFO step: Lambda0=1.404495023D-07 Lambda=-3.90056911D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02688729 RMS(Int)= 0.00107667 Iteration 2 RMS(Cart)= 0.00085689 RMS(Int)= 0.00069296 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00069296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98409 0.00012 0.00000 0.11358 0.11260 4.09669 R2 2.64758 -0.00009 0.00000 -0.00091 -0.00106 2.64652 R3 2.03139 -0.00004 0.00000 -0.00506 -0.00506 2.02634 R4 2.67452 0.00000 0.00000 -0.00807 -0.00906 2.66546 R5 2.06037 -0.00002 0.00000 -0.00260 -0.00260 2.05777 R6 2.85159 -0.00005 0.00000 -0.00574 -0.00550 2.84610 R7 2.63195 -0.00017 0.00000 -0.00696 -0.00667 2.62528 R8 4.12527 -0.00002 0.00000 -0.12148 -0.12175 4.00351 R9 2.05787 -0.00001 0.00000 0.00180 0.00180 2.05967 R10 2.84598 0.00002 0.00000 0.00376 0.00393 2.84991 R11 2.62420 0.00000 0.00000 0.00693 0.00707 2.63127 R12 2.02600 -0.00002 0.00000 0.00396 0.00396 2.02995 R13 2.66294 0.00008 0.00000 0.01231 0.01225 2.67519 R14 2.09756 0.00002 0.00000 0.00014 0.00014 2.09770 R15 2.09600 -0.00001 0.00000 -0.00182 -0.00182 2.09418 R16 2.91204 -0.00010 0.00000 -0.00103 -0.00100 2.91104 R17 2.09853 0.00000 0.00000 -0.00138 -0.00138 2.09715 R18 2.09405 -0.00016 0.00000 -0.00374 -0.00229 2.09176 R19 4.60551 -0.00010 0.00000 -0.14069 -0.13894 4.46657 R20 4.35873 -0.00006 0.00000 -0.13785 -0.13685 4.22188 R21 2.74683 0.00004 0.00000 -0.00204 -0.00242 2.74441 R22 2.74173 0.00009 0.00000 0.00985 0.00772 2.74945 R23 2.07540 0.00002 0.00000 -0.00016 -0.00016 2.07525 R24 2.07318 0.00011 0.00000 0.00751 0.00583 2.07901 R25 2.05185 0.00001 0.00000 -0.00138 -0.00138 2.05047 R26 2.65758 0.00008 0.00000 0.00045 0.00091 2.65849 R27 2.05011 0.00001 0.00000 0.00153 0.00153 2.05164 A1 1.89144 -0.00001 0.00000 -0.01963 -0.01941 1.87203 A2 1.55611 -0.00003 0.00000 -0.03808 -0.03753 1.51858 A3 1.79449 -0.00002 0.00000 -0.00563 -0.00611 1.78838 A4 2.28897 0.00002 0.00000 0.02236 0.02108 2.31005 A5 1.90201 0.00002 0.00000 0.00789 0.00765 1.90966 A6 1.93478 0.00000 0.00000 0.00922 0.00828 1.94306 A7 1.70764 -0.00003 0.00000 0.00007 0.00013 1.70777 A8 1.72009 -0.00004 0.00000 -0.03892 -0.03841 1.68168 A9 1.67956 0.00003 0.00000 -0.01465 -0.01473 1.66484 A10 2.00120 0.00003 0.00000 0.00681 0.00638 2.00758 A11 2.10510 -0.00001 0.00000 0.00298 0.00278 2.10788 A12 2.08850 -0.00001 0.00000 0.01374 0.01271 2.10121 A13 1.71753 -0.00003 0.00000 -0.01275 -0.01281 1.70472 A14 1.67526 0.00006 0.00000 0.03837 0.03887 1.71412 A15 1.65595 0.00000 0.00000 0.02234 0.02252 1.67847 A16 2.00546 -0.00001 0.00000 -0.00350 -0.00354 2.00193 A17 2.10725 0.00000 0.00000 -0.00090 -0.00088 2.10638 A18 2.10623 0.00000 0.00000 -0.01397 -0.01542 2.09081 A19 1.87003 0.00001 0.00000 0.02030 0.01978 1.88981 A20 2.31255 -0.00002 0.00000 -0.01922 -0.02084 2.29171 A21 1.90980 0.00002 0.00000 -0.00704 -0.00724 1.90256 A22 1.50655 0.00006 0.00000 0.04464 0.04558 1.55213 A23 1.79121 -0.00006 0.00000 0.00022 0.00030 1.79151 A24 1.94707 -0.00002 0.00000 -0.00950 -0.01053 1.93655 A25 1.88704 0.00000 0.00000 -0.00363 -0.00366 1.88338 A26 1.91589 0.00006 0.00000 0.00333 0.00381 1.91970 A27 1.96931 -0.00010 0.00000 -0.00349 -0.00423 1.96508 A28 1.84441 -0.00002 0.00000 0.00290 0.00279 1.84720 A29 1.91215 0.00005 0.00000 0.00318 0.00351 1.91566 A30 1.93034 0.00000 0.00000 -0.00189 -0.00179 1.92855 A31 1.96818 0.00011 0.00000 0.00525 0.00399 1.97217 A32 1.87949 -0.00004 0.00000 0.00665 0.00650 1.88599 A33 1.92197 0.00002 0.00000 -0.00560 -0.00411 1.91786 A34 1.91062 0.00000 0.00000 0.00425 0.00466 1.91529 A35 1.93331 -0.00010 0.00000 -0.01649 -0.01646 1.91685 A36 1.84539 0.00002 0.00000 0.00685 0.00617 1.85156 A37 1.84423 0.00008 0.00000 0.06675 0.06604 1.91027 A38 2.12163 0.00012 0.00000 0.06383 0.06230 2.18394 A39 0.90730 0.00006 0.00000 0.03409 0.03374 0.94103 A40 1.87413 -0.00001 0.00000 0.00226 0.00163 1.87576 A41 1.57797 -0.00002 0.00000 0.00478 0.00454 1.58251 A42 1.87498 0.00001 0.00000 -0.00078 -0.00045 1.87452 A43 1.53259 -0.00002 0.00000 -0.01667 -0.01641 1.51618 A44 1.86202 -0.00004 0.00000 -0.00244 -0.00199 1.86002 A45 1.88730 0.00004 0.00000 0.00317 0.00325 1.89055 A46 1.89693 -0.00001 0.00000 0.00141 0.00191 1.89884 A47 1.88944 0.00000 0.00000 -0.00204 -0.00201 1.88743 A48 1.89930 0.00001 0.00000 0.00060 -0.00072 1.89858 A49 2.02252 0.00000 0.00000 -0.00088 -0.00060 2.02192 A50 1.82052 -0.00006 0.00000 -0.01946 -0.01854 1.80198 A51 2.11344 0.00000 0.00000 0.00187 0.00188 2.11532 A52 2.06185 0.00000 0.00000 -0.00550 -0.00557 2.05628 A53 2.09525 0.00000 0.00000 0.00264 0.00270 2.09796 A54 2.05570 -0.00003 0.00000 0.00370 0.00378 2.05948 A55 2.11548 0.00000 0.00000 -0.00127 -0.00130 2.11418 A56 2.09850 0.00002 0.00000 -0.00217 -0.00220 2.09630 D1 3.13028 0.00002 0.00000 0.00704 0.00688 3.13716 D2 1.09649 0.00000 0.00000 0.00887 0.00868 1.10517 D3 -1.02098 0.00000 0.00000 0.00674 0.00643 -1.01455 D4 -0.82263 0.00002 0.00000 0.00881 0.00920 -0.81343 D5 -2.85642 0.00001 0.00000 0.01064 0.01101 -2.84542 D6 1.30929 0.00001 0.00000 0.00851 0.00875 1.31804 D7 1.11835 0.00001 0.00000 0.00881 0.00885 1.12720 D8 -0.91544 -0.00001 0.00000 0.01064 0.01065 -0.90479 D9 -3.03291 0.00000 0.00000 0.00851 0.00840 -3.02451 D10 0.00263 -0.00005 0.00000 -0.00412 -0.00396 -0.00133 D11 1.76616 0.00003 0.00000 0.07100 0.07052 1.83669 D12 -1.92723 0.00000 0.00000 -0.01112 -0.01065 -1.93788 D13 -1.84120 -0.00001 0.00000 0.05767 0.05821 -1.78299 D14 -0.07766 0.00007 0.00000 0.13279 0.13269 0.05503 D15 2.51213 0.00004 0.00000 0.05066 0.05152 2.56365 D16 1.94317 -0.00008 0.00000 -0.01658 -0.01701 1.92616 D17 -2.57648 0.00001 0.00000 0.05854 0.05747 -2.51901 D18 0.01332 -0.00003 0.00000 -0.02359 -0.02370 -0.01038 D19 0.42666 0.00002 0.00000 0.00869 0.00869 0.43535 D20 1.95966 0.00000 0.00000 -0.00728 -0.00708 1.95258 D21 -1.57763 0.00004 0.00000 0.03044 0.03055 -1.54708 D22 -0.04463 0.00001 0.00000 0.01448 0.01478 -0.02985 D23 2.06806 -0.00002 0.00000 -0.03309 -0.03297 2.03509 D24 -2.68213 -0.00005 0.00000 -0.04905 -0.04874 -2.73087 D25 -1.15547 0.00000 0.00000 -0.03322 -0.03317 -1.18864 D26 3.01793 -0.00004 0.00000 -0.04632 -0.04604 2.97189 D27 1.01377 -0.00005 0.00000 -0.05519 -0.05480 0.95897 D28 -2.94895 0.00004 0.00000 -0.01541 -0.01551 -2.96447 D29 1.22445 0.00000 0.00000 -0.02851 -0.02838 1.19606 D30 -0.77972 -0.00001 0.00000 -0.03738 -0.03715 -0.81686 D31 0.62894 0.00001 0.00000 -0.07070 -0.07105 0.55789 D32 -1.48084 -0.00003 0.00000 -0.08380 -0.08392 -1.56476 D33 2.79818 -0.00004 0.00000 -0.09267 -0.09268 2.70550 D34 1.17477 -0.00002 0.00000 -0.02599 -0.02585 1.14892 D35 -1.79136 -0.00001 0.00000 -0.02747 -0.02744 -1.81880 D36 2.97155 -0.00004 0.00000 -0.03444 -0.03434 2.93722 D37 0.00542 -0.00002 0.00000 -0.03591 -0.03593 -0.03051 D38 -0.63260 0.00000 0.00000 0.02537 0.02551 -0.60710 D39 2.68445 0.00002 0.00000 0.02389 0.02392 2.70836 D40 -3.13881 0.00002 0.00000 0.00602 0.00631 -3.13251 D41 0.81400 0.00001 0.00000 0.00610 0.00564 0.81963 D42 -1.12821 0.00002 0.00000 0.00622 0.00619 -1.12202 D43 -1.10851 0.00002 0.00000 0.00831 0.00851 -1.10000 D44 2.84431 0.00001 0.00000 0.00839 0.00784 2.85215 D45 0.90209 0.00002 0.00000 0.00851 0.00840 0.91049 D46 1.01363 0.00002 0.00000 0.00431 0.00469 1.01831 D47 -1.31674 0.00002 0.00000 0.00440 0.00402 -1.31273 D48 3.02423 0.00003 0.00000 0.00452 0.00457 3.02880 D49 -2.97490 -0.00001 0.00000 -0.03396 -0.03427 -3.00917 D50 -0.97093 0.00000 0.00000 -0.03075 -0.03096 -1.00189 D51 1.19068 -0.00002 0.00000 -0.03321 -0.03347 1.15721 D52 -1.19176 -0.00001 0.00000 -0.02989 -0.03005 -1.22181 D53 0.81221 0.00000 0.00000 -0.02669 -0.02674 0.78547 D54 2.97383 -0.00002 0.00000 -0.02915 -0.02925 2.94457 D55 1.57514 -0.00004 0.00000 -0.08121 -0.08120 1.49394 D56 -2.70407 -0.00003 0.00000 -0.07801 -0.07789 -2.78196 D57 -0.54246 -0.00005 0.00000 -0.08047 -0.08041 -0.62286 D58 1.82448 -0.00004 0.00000 -0.02727 -0.02731 1.79717 D59 -1.14696 -0.00002 0.00000 -0.02093 -0.02114 -1.16810 D60 0.03036 0.00000 0.00000 -0.02603 -0.02612 0.00424 D61 -2.94109 0.00001 0.00000 -0.01969 -0.01995 -2.96104 D62 -2.71472 0.00003 0.00000 0.02906 0.02896 -2.68577 D63 0.59702 0.00005 0.00000 0.03541 0.03513 0.63214 D64 0.02341 0.00003 0.00000 0.02314 0.02303 0.04643 D65 -1.95818 0.00004 0.00000 0.00284 0.00338 -1.95480 D66 2.73643 0.00000 0.00000 -0.04415 -0.04432 2.69210 D67 -0.05279 0.00004 0.00000 0.09255 0.09279 0.03999 D68 2.03913 0.00006 0.00000 0.10727 0.10692 2.14605 D69 -2.21579 0.00002 0.00000 0.10857 0.10762 -2.10817 D70 -2.15609 0.00006 0.00000 0.09725 0.09778 -2.05830 D71 -0.06417 0.00008 0.00000 0.11197 0.11192 0.04775 D72 1.96410 0.00004 0.00000 0.11327 0.11262 2.07672 D73 2.10083 0.00005 0.00000 0.09293 0.09334 2.19417 D74 -2.09044 0.00007 0.00000 0.10766 0.10748 -1.98296 D75 -0.06217 0.00003 0.00000 0.10895 0.10818 0.04601 D76 -0.72777 0.00002 0.00000 0.00760 0.00959 -0.71818 D77 -1.68180 -0.00009 0.00000 -0.06367 -0.06589 -1.74769 D78 1.46146 0.00009 0.00000 -0.00157 0.00016 1.46162 D79 0.50743 -0.00001 0.00000 -0.07284 -0.07532 0.43211 D80 -2.75345 0.00005 0.00000 -0.00118 0.00062 -2.75283 D81 2.57571 -0.00006 0.00000 -0.07245 -0.07486 2.50085 D82 0.04896 -0.00006 0.00000 -0.02693 -0.02822 0.02074 D83 -1.82596 -0.00008 0.00000 -0.02604 -0.02763 -1.85360 D84 2.10988 0.00002 0.00000 0.00181 0.00268 2.11256 D85 0.23496 0.00001 0.00000 0.00269 0.00326 0.23822 D86 1.16971 0.00007 0.00000 0.06412 0.06628 1.23599 D87 -0.32309 0.00000 0.00000 -0.00188 -0.00277 -0.32586 D88 -0.04990 -0.00001 0.00000 -0.01366 -0.01350 -0.06340 D89 -2.07887 -0.00001 0.00000 -0.01161 -0.01175 -2.09062 D90 1.99543 -0.00003 0.00000 -0.01354 -0.01443 1.98100 D91 0.05783 0.00000 0.00000 -0.00044 -0.00063 0.05720 D92 2.08537 0.00002 0.00000 0.00098 0.00113 2.08650 D93 -1.98593 0.00003 0.00000 -0.00109 -0.00145 -1.98737 D94 1.62416 -0.00003 0.00000 -0.00062 -0.00100 1.62315 D95 -2.63149 -0.00001 0.00000 0.00080 0.00076 -2.63073 D96 -0.41960 -0.00001 0.00000 -0.00127 -0.00181 -0.42142 D97 -1.56142 0.00005 0.00000 0.00098 0.00172 -1.55970 D98 0.45997 -0.00001 0.00000 -0.00083 0.00001 0.45997 D99 2.59321 0.00000 0.00000 -0.00366 -0.00363 2.58958 D100 0.00647 0.00000 0.00000 -0.00871 -0.00872 -0.00225 D101 2.97439 -0.00001 0.00000 -0.00716 -0.00706 2.96732 D102 -2.96681 0.00002 0.00000 -0.00237 -0.00254 -2.96935 D103 0.00111 0.00000 0.00000 -0.00082 -0.00088 0.00022 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.129800 0.001800 NO RMS Displacement 0.026934 0.001200 NO Predicted change in Energy=-1.964683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151152 0.251313 -0.009575 2 6 0 1.888636 -0.425471 1.096223 3 6 0 1.875601 2.283261 1.089621 4 6 0 0.170714 1.651606 0.002100 5 1 0 0.417083 -0.468693 -0.758361 6 1 0 0.419681 2.363651 -0.762704 7 1 0 1.716225 3.357656 0.998943 8 1 0 1.720848 -1.496689 0.995730 9 6 0 1.503391 1.701864 2.430452 10 1 0 2.242495 2.062589 3.175990 11 1 0 0.523330 2.102158 2.758078 12 6 0 1.481432 0.161585 2.422064 13 1 0 2.173427 -0.227337 3.197601 14 1 0 0.473420 -0.201059 2.700735 15 8 0 -0.898680 2.121033 0.802160 16 8 0 -0.916401 -0.209367 0.788939 17 6 0 -1.570394 0.959349 1.357496 18 1 0 -2.613863 0.967590 1.015313 19 1 0 -1.423182 0.952282 2.447746 20 6 0 2.812316 1.633837 0.289859 21 1 0 3.405919 2.179303 -0.436406 22 6 0 2.816226 0.227036 0.293852 23 1 0 3.413932 -0.317995 -0.430294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167874 0.000000 3 C 2.882841 2.708771 0.000000 4 C 1.400479 2.909057 2.118568 0.000000 5 H 1.072292 2.367873 3.621542 2.265981 0.000000 6 H 2.258603 3.659596 2.357387 1.074206 2.832349 7 H 3.621593 3.788303 1.089931 2.508567 4.406455 8 H 2.555405 1.088927 3.784281 3.647188 2.415246 9 C 3.144261 2.540498 1.508108 2.770460 4.007482 10 H 4.219272 3.262068 2.129846 3.812448 5.021816 11 H 3.350231 3.318844 2.155269 2.814738 4.357282 12 C 2.773187 1.506089 2.536195 3.129596 3.412506 13 H 3.821607 2.129824 3.291714 4.213373 4.335048 14 H 2.766636 2.151198 3.276223 3.287343 3.469891 15 O 2.292796 3.786857 2.793848 1.415648 3.297445 16 O 1.410503 2.830081 3.754847 2.294375 2.059021 17 C 2.309528 3.735088 3.701268 2.312526 3.235154 18 H 3.034593 4.713774 4.678867 3.041109 3.794135 19 H 3.001385 3.833140 3.807621 3.001790 3.960413 20 C 3.013773 2.396696 1.392410 2.657289 3.355077 21 H 3.806946 3.381708 2.163663 3.307160 4.006081 22 C 2.682401 1.389239 2.397099 3.018817 2.710550 23 H 3.338690 2.160633 3.382770 3.819000 3.018517 6 7 8 9 10 6 H 0.000000 7 H 2.402597 0.000000 8 H 4.437043 4.854349 0.000000 9 C 3.436369 2.199128 3.512329 0.000000 10 H 4.350471 2.587217 4.206437 1.110056 0.000000 11 H 3.532000 2.468569 4.182298 1.108194 1.769674 12 C 4.014867 3.506462 2.200369 1.540458 2.182072 13 H 5.047064 4.230285 2.581535 2.181578 2.291069 14 H 4.309992 4.135833 2.478260 2.180598 2.911974 15 O 2.060519 2.899256 4.470717 2.932061 3.937697 16 O 3.288333 4.438297 2.941945 3.493245 4.564912 17 C 3.229197 4.084398 4.122532 3.339269 4.366026 18 H 3.783216 4.945943 4.986258 4.415150 5.426947 19 H 3.961704 4.211975 4.241549 3.021093 3.898757 20 C 2.713894 2.162353 3.389653 2.509990 2.972924 21 H 3.009663 2.510739 4.289918 3.473677 3.796918 22 C 3.380069 3.392336 2.159563 2.909246 3.464844 23 H 4.033270 4.293640 2.507867 3.989218 4.477134 11 12 13 14 15 11 H 0.000000 12 C 2.190134 0.000000 13 H 2.888347 1.109764 0.000000 14 H 2.304471 1.106912 1.771324 0.000000 15 O 2.418281 3.482594 4.548716 3.298387 0.000000 16 O 3.360577 2.924774 3.917782 2.363606 2.330505 17 C 2.766102 3.329170 4.337097 2.707031 1.452277 18 H 3.763834 4.404546 5.395218 3.706441 2.077912 19 H 2.281979 3.010423 3.858676 2.234122 2.085434 20 C 3.398659 2.912916 3.510998 3.827479 3.777737 21 H 4.303487 3.993206 4.529565 4.909921 4.479622 22 C 3.853033 2.513015 3.008555 3.386013 4.200729 23 H 4.937452 3.478578 3.835191 4.296932 5.105529 16 17 18 19 20 16 O 0.000000 17 C 1.454944 0.000000 18 H 2.077944 1.098173 0.000000 19 H 2.087558 1.100166 1.862745 0.000000 20 C 4.189249 4.561023 5.514851 4.802128 0.000000 21 H 5.088189 5.428634 6.309795 5.757094 1.085062 22 C 3.790523 4.572752 5.527639 4.810179 1.406812 23 H 4.500013 5.447138 6.330626 5.770130 2.165689 21 22 23 21 H 0.000000 22 C 2.166186 0.000000 23 H 2.497319 1.085679 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 0.629013 0.691645 -1.008044 2 6 0 -1.114421 1.355548 0.096196 3 6 0 -1.071083 -1.352859 0.105707 4 6 0 0.625139 -0.708685 -0.988002 5 1 0 0.354018 1.404148 -1.760723 6 1 0 0.383109 -1.428024 -1.748194 7 1 0 -0.899818 -2.425928 0.021200 8 1 0 -0.958768 2.427957 -0.010916 9 6 0 -0.703568 -0.759341 1.442516 10 1 0 -1.437568 -1.123850 2.191249 11 1 0 0.281359 -1.146687 1.771113 12 6 0 -0.698858 0.781010 1.424924 13 1 0 -1.394101 1.166793 2.199123 14 1 0 0.305412 1.156560 1.699982 15 8 0 1.700813 -1.161339 -0.186696 16 8 0 1.692436 1.168993 -0.213821 17 6 0 2.360244 0.011079 0.360747 18 1 0 3.403271 0.012465 0.017122 19 1 0 2.214454 0.023010 1.451146 20 6 0 -2.016100 -0.718738 -0.696563 21 1 0 -2.604555 -1.275135 -1.418715 22 6 0 -2.035748 0.687930 -0.700943 23 1 0 -2.640506 1.221909 -1.427464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011631 1.0981780 1.0234834 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4136246035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.018846 -0.001090 -0.006670 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.536354425196E-02 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9999 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 0.000411769 -0.000777196 0.000570244 2 6 -0.000724405 0.000128538 -0.000323047 3 6 -0.000018874 0.000342842 -0.000325917 4 6 -0.000678116 0.000694960 0.000609011 5 1 0.000053459 0.000012714 -0.000250381 6 1 0.000082076 0.000157312 0.000018853 7 1 0.000190609 0.000107669 -0.000044323 8 1 0.000222377 -0.000148918 0.000323908 9 6 0.000252947 0.000294989 -0.000575029 10 1 -0.000002006 -0.000119994 -0.000015687 11 1 -0.000041955 0.000136245 0.000001584 12 6 0.000199251 0.000275538 0.000538517 13 1 -0.000042639 0.000058063 0.000050141 14 1 -0.000653348 -0.001591386 0.000708554 15 8 0.000049823 -0.000580371 0.000079952 16 8 -0.000595129 0.000957175 0.000518920 17 6 0.000963554 -0.000174270 0.000065484 18 1 0.000192977 0.000068238 -0.000034531 19 1 -0.000009716 -0.000099540 -0.001379490 20 6 -0.000025097 -0.000704569 -0.000137089 21 1 -0.000002942 -0.000018028 0.000054891 22 6 0.000157819 0.000914387 -0.000496461 23 1 0.000017565 0.000065603 0.000041897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591386 RMS 0.000457390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934655 RMS 0.000214122 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09617 0.00091 0.00123 0.00230 0.00348 Eigenvalues --- 0.00705 0.01068 0.01179 0.01316 0.01386 Eigenvalues --- 0.01654 0.01838 0.02127 0.02146 0.02308 Eigenvalues --- 0.02565 0.02702 0.02743 0.02938 0.03104 Eigenvalues --- 0.03573 0.03682 0.03831 0.04046 0.04472 Eigenvalues --- 0.04592 0.04670 0.04903 0.05465 0.05749 Eigenvalues --- 0.05887 0.06889 0.07304 0.07649 0.09441 Eigenvalues --- 0.09726 0.10237 0.10481 0.12393 0.14162 Eigenvalues --- 0.20126 0.20606 0.21108 0.22025 0.23455 Eigenvalues --- 0.24493 0.25137 0.25781 0.26133 0.26322 Eigenvalues --- 0.26497 0.26839 0.27590 0.28324 0.29380 Eigenvalues --- 0.30187 0.31770 0.33295 0.34675 0.40386 Eigenvalues --- 0.48013 0.48687 0.58053 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 R11 1 0.59243 0.54381 -0.16085 0.16005 -0.14520 D17 R7 D15 D66 D39 1 -0.14354 -0.14313 0.12759 0.11185 0.10214 RFO step: Lambda0=4.435407529D-06 Lambda=-1.32223659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026789 RMS(Int)= 0.00018895 Iteration 2 RMS(Cart)= 0.00013242 RMS(Int)= 0.00013539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09669 -0.00036 0.00000 -0.03788 -0.03803 4.05866 R2 2.64652 0.00047 0.00000 0.00085 0.00081 2.64733 R3 2.02634 0.00018 0.00000 0.00201 0.00201 2.02835 R4 2.66546 -0.00012 0.00000 0.00323 0.00306 2.66853 R5 2.05777 0.00008 0.00000 0.00118 0.00118 2.05896 R6 2.84610 0.00024 0.00000 0.00255 0.00257 2.84867 R7 2.62528 0.00068 0.00000 0.00236 0.00241 2.62769 R8 4.00351 -0.00023 0.00000 0.04449 0.04441 4.04792 R9 2.05967 0.00008 0.00000 -0.00054 -0.00054 2.05913 R10 2.84991 0.00003 0.00000 -0.00128 -0.00124 2.84867 R11 2.63127 0.00004 0.00000 -0.00311 -0.00310 2.62818 R12 2.02995 0.00011 0.00000 -0.00121 -0.00121 2.02874 R13 2.67519 -0.00062 0.00000 -0.00557 -0.00558 2.66961 R14 2.09770 -0.00005 0.00000 0.00011 0.00011 2.09781 R15 2.09418 0.00009 0.00000 0.00076 0.00076 2.09494 R16 2.91104 0.00050 0.00000 0.00104 0.00108 2.91213 R17 2.09715 -0.00001 0.00000 0.00052 0.00052 2.09767 R18 2.09176 0.00091 0.00000 0.00289 0.00316 2.09492 R19 4.46657 -0.00002 0.00000 0.05702 0.05737 4.52394 R20 4.22188 -0.00012 0.00000 0.05438 0.05457 4.27644 R21 2.74441 -0.00041 0.00000 0.00010 0.00001 2.74442 R22 2.74945 -0.00075 0.00000 -0.00407 -0.00448 2.74497 R23 2.07525 -0.00017 0.00000 0.00002 0.00002 2.07527 R24 2.07901 -0.00093 0.00000 -0.00428 -0.00460 2.07441 R25 2.05047 -0.00005 0.00000 0.00046 0.00046 2.05093 R26 2.65849 -0.00053 0.00000 -0.00102 -0.00096 2.65753 R27 2.05164 -0.00005 0.00000 -0.00055 -0.00055 2.05108 A1 1.87203 -0.00002 0.00000 0.00758 0.00764 1.87967 A2 1.51858 0.00005 0.00000 0.01275 0.01281 1.53139 A3 1.78838 0.00017 0.00000 0.00244 0.00236 1.79074 A4 2.31005 -0.00009 0.00000 -0.00793 -0.00809 2.30196 A5 1.90966 -0.00007 0.00000 -0.00322 -0.00329 1.90637 A6 1.94306 0.00006 0.00000 -0.00130 -0.00140 1.94166 A7 1.70777 0.00013 0.00000 0.00362 0.00366 1.71142 A8 1.68168 0.00007 0.00000 0.01344 0.01349 1.69517 A9 1.66484 -0.00016 0.00000 0.00298 0.00294 1.66778 A10 2.00758 -0.00016 0.00000 -0.00384 -0.00394 2.00364 A11 2.10788 0.00005 0.00000 -0.00145 -0.00148 2.10639 A12 2.10121 0.00009 0.00000 -0.00235 -0.00246 2.09875 A13 1.70472 0.00012 0.00000 0.00633 0.00631 1.71103 A14 1.71412 -0.00018 0.00000 -0.01642 -0.01635 1.69777 A15 1.67847 0.00001 0.00000 -0.00809 -0.00805 1.67042 A16 2.00193 0.00002 0.00000 0.00173 0.00175 2.00368 A17 2.10638 -0.00001 0.00000 -0.00027 -0.00027 2.10611 A18 2.09081 0.00001 0.00000 0.00640 0.00618 2.09699 A19 1.88981 0.00001 0.00000 -0.00768 -0.00777 1.88204 A20 2.29171 0.00006 0.00000 0.00901 0.00876 2.30047 A21 1.90256 -0.00015 0.00000 0.00301 0.00298 1.90555 A22 1.55213 -0.00022 0.00000 -0.01855 -0.01839 1.53373 A23 1.79151 0.00029 0.00000 0.00062 0.00062 1.79213 A24 1.93655 0.00008 0.00000 0.00410 0.00394 1.94049 A25 1.88338 0.00000 0.00000 0.00040 0.00040 1.88378 A26 1.91970 -0.00021 0.00000 -0.00177 -0.00172 1.91798 A27 1.96508 0.00033 0.00000 0.00420 0.00411 1.96919 A28 1.84720 0.00006 0.00000 -0.00095 -0.00096 1.84624 A29 1.91566 -0.00020 0.00000 -0.00366 -0.00365 1.91202 A30 1.92855 0.00002 0.00000 0.00140 0.00143 1.92999 A31 1.97217 -0.00046 0.00000 -0.00337 -0.00357 1.96860 A32 1.88599 0.00023 0.00000 -0.00143 -0.00145 1.88454 A33 1.91786 -0.00012 0.00000 -0.00081 -0.00062 1.91724 A34 1.91529 -0.00002 0.00000 -0.00302 -0.00299 1.91230 A35 1.91685 0.00045 0.00000 0.01312 0.01322 1.93007 A36 1.85156 -0.00005 0.00000 -0.00489 -0.00503 1.84653 A37 1.91027 -0.00025 0.00000 -0.02752 -0.02769 1.88258 A38 2.18394 -0.00058 0.00000 -0.03035 -0.03057 2.15337 A39 0.94103 -0.00035 0.00000 -0.01504 -0.01513 0.92591 A40 1.87576 0.00001 0.00000 -0.00094 -0.00107 1.87469 A41 1.58251 0.00014 0.00000 -0.00082 -0.00086 1.58165 A42 1.87452 -0.00016 0.00000 -0.00009 -0.00002 1.87450 A43 1.51618 0.00010 0.00000 0.00732 0.00737 1.52355 A44 1.86002 0.00037 0.00000 0.00158 0.00167 1.86169 A45 1.89055 -0.00023 0.00000 -0.00195 -0.00194 1.88861 A46 1.89884 -0.00001 0.00000 -0.00083 -0.00072 1.89812 A47 1.88743 -0.00003 0.00000 0.00103 0.00103 1.88847 A48 1.89858 -0.00005 0.00000 -0.00058 -0.00084 1.89774 A49 2.02192 0.00000 0.00000 0.00086 0.00091 2.02283 A50 1.80198 0.00031 0.00000 0.00975 0.00994 1.81192 A51 2.11532 -0.00002 0.00000 -0.00068 -0.00067 2.11465 A52 2.05628 0.00003 0.00000 0.00202 0.00200 2.05828 A53 2.09796 0.00000 0.00000 -0.00086 -0.00084 2.09711 A54 2.05948 0.00016 0.00000 -0.00062 -0.00060 2.05888 A55 2.11418 -0.00003 0.00000 0.00021 0.00020 2.11438 A56 2.09630 -0.00012 0.00000 0.00050 0.00049 2.09679 D1 3.13716 -0.00002 0.00000 -0.00442 -0.00444 3.13272 D2 1.10517 0.00010 0.00000 -0.00398 -0.00401 1.10116 D3 -1.01455 0.00002 0.00000 -0.00454 -0.00457 -1.01912 D4 -0.81343 -0.00010 0.00000 -0.00637 -0.00631 -0.81974 D5 -2.84542 0.00003 0.00000 -0.00593 -0.00589 -2.85130 D6 1.31804 -0.00005 0.00000 -0.00649 -0.00644 1.31160 D7 1.12720 -0.00002 0.00000 -0.00487 -0.00483 1.12237 D8 -0.90479 0.00011 0.00000 -0.00443 -0.00441 -0.90919 D9 -3.02451 0.00003 0.00000 -0.00498 -0.00496 -3.02947 D10 -0.00133 0.00020 0.00000 0.00422 0.00424 0.00290 D11 1.83669 -0.00007 0.00000 -0.02519 -0.02526 1.81142 D12 -1.93788 -0.00008 0.00000 0.00584 0.00593 -1.93195 D13 -1.78299 0.00019 0.00000 -0.01774 -0.01767 -1.80066 D14 0.05503 -0.00008 0.00000 -0.04715 -0.04717 0.00786 D15 2.56365 -0.00009 0.00000 -0.01612 -0.01598 2.54767 D16 1.92616 0.00036 0.00000 0.00928 0.00920 1.93536 D17 -2.51901 0.00009 0.00000 -0.02013 -0.02030 -2.53931 D18 -0.01038 0.00008 0.00000 0.01090 0.01088 0.00050 D19 0.43535 -0.00014 0.00000 -0.00570 -0.00569 0.42966 D20 1.95258 0.00000 0.00000 0.00172 0.00177 1.95435 D21 -1.54708 -0.00018 0.00000 -0.01418 -0.01416 -1.56124 D22 -0.02985 -0.00003 0.00000 -0.00676 -0.00671 -0.03656 D23 2.03509 0.00000 0.00000 0.00897 0.00900 2.04409 D24 -2.73087 0.00014 0.00000 0.01639 0.01645 -2.71441 D25 -1.18864 -0.00009 0.00000 0.01265 0.01263 -1.17600 D26 2.97189 0.00008 0.00000 0.01964 0.01969 2.99158 D27 0.95897 0.00008 0.00000 0.02668 0.02679 0.98575 D28 -2.96447 -0.00024 0.00000 0.00268 0.00264 -2.96182 D29 1.19606 -0.00008 0.00000 0.00967 0.00970 1.20576 D30 -0.81686 -0.00007 0.00000 0.01670 0.01680 -0.80007 D31 0.55789 -0.00021 0.00000 0.02393 0.02386 0.58175 D32 -1.56476 -0.00004 0.00000 0.03091 0.03092 -1.53385 D33 2.70550 -0.00004 0.00000 0.03795 0.03802 2.74351 D34 1.14892 0.00007 0.00000 0.01006 0.01007 1.15899 D35 -1.81880 -0.00002 0.00000 0.00946 0.00945 -1.80935 D36 2.93722 0.00014 0.00000 0.01589 0.01592 2.95313 D37 -0.03051 0.00005 0.00000 0.01530 0.01530 -0.01521 D38 -0.60710 0.00006 0.00000 -0.00711 -0.00711 -0.61420 D39 2.70836 -0.00003 0.00000 -0.00771 -0.00772 2.70064 D40 -3.13251 -0.00010 0.00000 -0.00477 -0.00471 -3.13722 D41 0.81963 -0.00007 0.00000 -0.00426 -0.00433 0.81530 D42 -1.12202 -0.00013 0.00000 -0.00418 -0.00418 -1.12620 D43 -1.10000 -0.00009 0.00000 -0.00519 -0.00513 -1.10513 D44 2.85215 -0.00007 0.00000 -0.00468 -0.00476 2.84739 D45 0.91049 -0.00012 0.00000 -0.00460 -0.00461 0.90588 D46 1.01831 -0.00012 0.00000 -0.00400 -0.00392 1.01440 D47 -1.31273 -0.00009 0.00000 -0.00349 -0.00354 -1.31627 D48 3.02880 -0.00015 0.00000 -0.00341 -0.00339 3.02541 D49 -3.00917 -0.00005 0.00000 0.01246 0.01243 -2.99674 D50 -1.00189 -0.00010 0.00000 0.01062 0.01061 -0.99128 D51 1.15721 0.00000 0.00000 0.01413 0.01413 1.17134 D52 -1.22181 0.00000 0.00000 0.01178 0.01175 -1.21005 D53 0.78547 -0.00004 0.00000 0.00994 0.00993 0.79541 D54 2.94457 0.00005 0.00000 0.01345 0.01346 2.95803 D55 1.49394 0.00004 0.00000 0.03042 0.03044 1.52439 D56 -2.78196 0.00000 0.00000 0.02859 0.02862 -2.75334 D57 -0.62286 0.00009 0.00000 0.03209 0.03215 -0.59072 D58 1.79717 0.00011 0.00000 0.01032 0.01030 1.80747 D59 -1.16810 0.00003 0.00000 0.00725 0.00723 -1.16088 D60 0.00424 -0.00004 0.00000 0.00798 0.00796 0.01220 D61 -2.96104 -0.00012 0.00000 0.00491 0.00488 -2.95615 D62 -2.68577 -0.00009 0.00000 -0.01243 -0.01245 -2.69822 D63 0.63214 -0.00017 0.00000 -0.01549 -0.01553 0.61661 D64 0.04643 -0.00010 0.00000 -0.01064 -0.01066 0.03577 D65 -1.95480 -0.00019 0.00000 -0.00345 -0.00337 -1.95816 D66 2.69210 -0.00009 0.00000 0.01568 0.01564 2.70774 D67 0.03999 0.00002 0.00000 -0.03432 -0.03428 0.00571 D68 2.14605 -0.00001 0.00000 -0.04053 -0.04059 2.10546 D69 -2.10817 0.00018 0.00000 -0.04062 -0.04078 -2.14895 D70 -2.05830 -0.00005 0.00000 -0.03506 -0.03497 -2.09327 D71 0.04775 -0.00008 0.00000 -0.04127 -0.04127 0.00648 D72 2.07672 0.00010 0.00000 -0.04136 -0.04146 2.03526 D73 2.19417 -0.00001 0.00000 -0.03255 -0.03247 2.16170 D74 -1.98296 -0.00004 0.00000 -0.03876 -0.03878 -2.02173 D75 0.04601 0.00015 0.00000 -0.03885 -0.03896 0.00705 D76 -0.71818 -0.00013 0.00000 -0.01181 -0.01135 -0.72952 D77 -1.74769 0.00044 0.00000 0.02300 0.02253 -1.72516 D78 1.46162 -0.00050 0.00000 -0.00755 -0.00709 1.45453 D79 0.43211 0.00008 0.00000 0.02726 0.02678 0.45890 D80 -2.75283 -0.00031 0.00000 -0.00703 -0.00658 -2.75941 D81 2.50085 0.00027 0.00000 0.02778 0.02729 2.52814 D82 0.02074 0.00034 0.00000 0.01772 0.01743 0.03817 D83 -1.85360 0.00051 0.00000 0.01780 0.01744 -1.83616 D84 2.11256 -0.00021 0.00000 -0.00211 -0.00193 2.11063 D85 0.23822 -0.00004 0.00000 -0.00204 -0.00192 0.23630 D86 1.23599 -0.00021 0.00000 -0.02591 -0.02542 1.21057 D87 -0.32586 -0.00003 0.00000 0.00173 0.00154 -0.32432 D88 -0.06340 0.00006 0.00000 0.00630 0.00633 -0.05706 D89 -2.09062 0.00002 0.00000 0.00525 0.00523 -2.08539 D90 1.98100 0.00019 0.00000 0.00604 0.00587 1.98687 D91 0.05720 -0.00002 0.00000 0.00020 0.00016 0.05736 D92 2.08650 -0.00012 0.00000 -0.00075 -0.00072 2.08578 D93 -1.98737 -0.00017 0.00000 0.00062 0.00054 -1.98683 D94 1.62315 0.00017 0.00000 0.00163 0.00157 1.62472 D95 -2.63073 0.00007 0.00000 0.00069 0.00069 -2.63004 D96 -0.42142 0.00001 0.00000 0.00206 0.00195 -0.41947 D97 -1.55970 -0.00036 0.00000 -0.00211 -0.00196 -1.56166 D98 0.45997 0.00004 0.00000 -0.00100 -0.00083 0.45915 D99 2.58958 -0.00004 0.00000 0.00050 0.00051 2.59009 D100 -0.00225 -0.00001 0.00000 0.00249 0.00246 0.00021 D101 2.96732 0.00008 0.00000 0.00305 0.00304 2.97036 D102 -2.96935 -0.00009 0.00000 -0.00056 -0.00060 -2.96995 D103 0.00022 0.00000 0.00000 0.00000 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.050544 0.001800 NO RMS Displacement 0.010273 0.001200 NO Predicted change in Energy=-6.697623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154877 0.248848 -0.005449 2 6 0 1.875301 -0.420802 1.092064 3 6 0 1.891261 2.288959 1.095422 4 6 0 0.164521 1.649710 0.000805 5 1 0 0.412711 -0.466286 -0.763206 6 1 0 0.426667 2.366967 -0.753754 7 1 0 1.739511 3.364185 1.004928 8 1 0 1.708961 -1.493398 0.997218 9 6 0 1.499078 1.704981 2.428677 10 1 0 2.223191 2.068685 3.187447 11 1 0 0.511908 2.102707 2.738988 12 6 0 1.485617 0.164011 2.425685 13 1 0 2.198192 -0.215464 3.187538 14 1 0 0.489524 -0.217663 2.727481 15 8 0 -0.901073 2.117604 0.801611 16 8 0 -0.916774 -0.212375 0.790122 17 6 0 -1.572657 0.954516 1.354176 18 1 0 -2.614760 0.963193 1.007832 19 1 0 -1.429121 0.947980 2.442462 20 6 0 2.816165 1.632772 0.290302 21 1 0 3.413578 2.175144 -0.435522 22 6 0 2.807728 0.226494 0.288870 23 1 0 3.398903 -0.321267 -0.438133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.147749 0.000000 3 C 2.896376 2.709810 0.000000 4 C 1.400909 2.899075 2.142068 0.000000 5 H 1.073355 2.362894 3.637579 2.263349 0.000000 6 H 2.262798 3.643795 2.360206 1.073563 2.833303 7 H 3.638303 3.788425 1.089647 2.535405 4.422579 8 H 2.540854 1.089553 3.788020 3.641052 2.415434 9 C 3.138816 2.539100 1.507451 2.771039 4.010326 10 H 4.217145 3.272491 2.129617 3.816851 5.031061 11 H 3.331095 3.307460 2.153744 2.797057 4.344528 12 C 2.772811 1.507450 2.539596 3.135704 3.423073 13 H 3.819148 2.130125 3.277696 4.215443 4.342722 14 H 2.792585 2.153191 3.303277 3.320764 3.500373 15 O 2.293169 3.773079 2.812973 1.412694 3.294111 16 O 1.412125 2.816078 3.772922 2.293377 2.060298 17 C 2.308879 3.721373 3.721078 2.309263 3.231666 18 H 3.034455 4.699275 4.697825 3.034767 3.787554 19 H 2.998350 3.823132 3.825922 2.998968 3.958384 20 C 3.014161 2.396918 1.390772 2.667454 3.360434 21 H 3.809818 3.382123 2.161988 3.320066 4.011201 22 C 2.669220 1.390515 2.396706 3.015803 2.706088 23 H 3.322040 2.161660 3.382019 3.812958 3.007333 6 7 8 9 10 6 H 0.000000 7 H 2.410595 0.000000 8 H 4.428611 4.857685 0.000000 9 C 3.422888 2.199506 3.510378 0.000000 10 H 4.341606 2.583729 4.213071 1.110114 0.000000 11 H 3.503761 2.470890 4.171170 1.108594 1.769396 12 C 4.010389 3.510573 2.199410 1.541031 2.179926 13 H 5.033988 4.217590 2.582627 2.180078 2.284285 14 H 4.336273 4.166449 2.471505 2.192041 2.905952 15 O 2.060154 2.927112 4.459807 2.928878 3.931366 16 O 3.292626 4.460244 2.928890 3.492486 4.561774 17 C 3.230430 4.110831 4.109588 3.339656 4.360128 18 H 3.784712 4.972369 4.972878 4.415056 5.420204 19 H 3.958948 4.236128 4.230439 3.024498 3.892347 20 C 2.709022 2.160479 3.390954 2.512485 2.989161 21 H 3.009935 2.508230 4.291464 3.477068 3.815004 22 C 3.367216 3.391008 2.160341 2.911574 3.483834 23 H 4.020001 4.291686 2.507993 3.991694 4.498778 11 12 13 14 15 11 H 0.000000 12 C 2.191987 0.000000 13 H 2.901494 1.110038 0.000000 14 H 2.320506 1.108584 1.769522 0.000000 15 O 2.397951 3.485747 4.554262 3.331097 0.000000 16 O 3.346463 2.930566 3.930729 2.393964 2.330060 17 C 2.753445 3.335576 4.353088 2.740905 1.452284 18 H 3.751193 4.411586 5.413397 3.740079 2.076516 19 H 2.277920 3.018374 3.881513 2.262997 2.083086 20 C 3.395069 2.913328 3.491682 3.844114 3.783432 21 H 4.301447 3.993519 4.507631 4.927495 4.488878 22 C 3.846302 2.513536 2.994852 3.393843 4.194569 23 H 4.929958 3.478163 3.820784 4.300737 5.096553 16 17 18 19 20 16 O 0.000000 17 C 1.452574 0.000000 18 H 2.076659 1.098185 0.000000 19 H 2.083063 1.097731 1.861219 0.000000 20 C 4.193951 4.566576 5.518889 4.808657 0.000000 21 H 5.094546 5.436496 6.316088 5.765454 1.085307 22 C 3.783619 4.566472 5.519331 4.807223 1.406304 23 H 4.488378 5.436580 6.317025 5.763561 2.165288 21 22 23 21 H 0.000000 22 C 2.165418 0.000000 23 H 2.496456 1.085386 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 0.628665 0.700545 -0.996667 2 6 0 -1.094929 1.355337 0.104830 3 6 0 -1.094254 -1.354463 0.097630 4 6 0 0.627625 -0.700363 -0.995870 5 1 0 0.365822 1.417029 -1.751422 6 1 0 0.369263 -1.416271 -1.753011 7 1 0 -0.935982 -2.428377 0.002821 8 1 0 -0.935254 2.429296 0.014035 9 6 0 -0.704561 -0.773286 1.432838 10 1 0 -1.425801 -1.144383 2.190764 11 1 0 0.285287 -1.166149 1.740802 12 6 0 -0.700561 0.767737 1.435846 13 1 0 -1.414822 1.139858 2.199745 14 1 0 0.293420 1.154342 1.738330 15 8 0 1.696732 -1.164821 -0.197751 16 8 0 1.698123 1.165237 -0.200164 17 6 0 2.361621 0.000208 0.358808 18 1 0 3.403472 -0.000720 0.011596 19 1 0 2.218947 0.001623 1.447226 20 6 0 -2.023833 -0.700837 -0.704182 21 1 0 -2.618506 -1.244035 -1.431636 22 6 0 -2.024028 0.705462 -0.700135 23 1 0 -2.619155 1.252410 -1.424521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001557 1.0976762 1.0230028 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3585381737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005057 0.000342 0.002433 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543192112644E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 0.9999 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 -0.000058749 0.000193924 -0.000046087 2 6 0.000143187 0.000010885 0.000030915 3 6 0.000159529 -0.000008966 0.000016081 4 6 -0.000132742 -0.000161945 -0.000075811 5 1 -0.000014805 0.000004527 0.000037114 6 1 0.000011789 -0.000017797 0.000032390 7 1 -0.000024612 -0.000016464 -0.000002866 8 1 -0.000006120 0.000015269 -0.000006443 9 6 -0.000072814 -0.000026462 0.000070236 10 1 0.000000565 0.000026518 -0.000003378 11 1 -0.000005481 -0.000009106 0.000018337 12 6 0.000034180 0.000057497 -0.000190945 13 1 0.000001015 -0.000023976 -0.000020328 14 1 0.000008290 -0.000028471 0.000107121 15 8 0.000026906 -0.000007106 -0.000015407 16 8 0.000011494 0.000038915 0.000025446 17 6 0.000055765 -0.000009808 0.000005272 18 1 0.000003618 -0.000008303 0.000002357 19 1 -0.000002269 0.000013059 -0.000086054 20 6 -0.000053236 0.000115448 0.000047101 21 1 -0.000002603 0.000001245 -0.000006558 22 6 -0.000078513 -0.000154193 0.000068948 23 1 -0.000004395 -0.000004692 -0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193924 RMS 0.000063505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136425 RMS 0.000023804 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09609 0.00079 0.00114 0.00221 0.00269 Eigenvalues --- 0.00688 0.01068 0.01184 0.01314 0.01390 Eigenvalues --- 0.01649 0.01833 0.02117 0.02147 0.02309 Eigenvalues --- 0.02565 0.02701 0.02744 0.02936 0.03101 Eigenvalues --- 0.03566 0.03681 0.03830 0.04046 0.04473 Eigenvalues --- 0.04593 0.04671 0.04902 0.05464 0.05745 Eigenvalues --- 0.05887 0.06891 0.07306 0.07655 0.09436 Eigenvalues --- 0.09723 0.10237 0.10481 0.12388 0.14157 Eigenvalues --- 0.20116 0.20597 0.21063 0.22007 0.23456 Eigenvalues --- 0.24483 0.25136 0.25780 0.26131 0.26321 Eigenvalues --- 0.26497 0.26838 0.27590 0.28324 0.29370 Eigenvalues --- 0.30177 0.31765 0.33286 0.34672 0.40360 Eigenvalues --- 0.48007 0.48676 0.58046 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59622 0.54026 -0.16092 0.16017 -0.14579 R11 R7 D15 D66 D39 1 -0.14558 -0.14266 0.12572 0.11209 0.10121 RFO step: Lambda0=2.657302753D-07 Lambda=-3.96276569D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401499 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05866 0.00008 0.00000 -0.00757 -0.00758 4.05107 R2 2.64733 -0.00014 0.00000 0.00007 0.00007 2.64741 R3 2.02835 -0.00003 0.00000 0.00019 0.00019 2.02853 R4 2.66853 -0.00002 0.00000 0.00082 0.00081 2.66934 R5 2.05896 -0.00001 0.00000 0.00008 0.00008 2.05903 R6 2.84867 -0.00006 0.00000 -0.00019 -0.00019 2.84847 R7 2.62769 -0.00013 0.00000 0.00032 0.00032 2.62801 R8 4.04792 0.00006 0.00000 0.00604 0.00604 4.05396 R9 2.05913 -0.00001 0.00000 -0.00013 -0.00013 2.05901 R10 2.84867 0.00002 0.00000 0.00024 0.00025 2.84892 R11 2.62818 -0.00007 0.00000 -0.00018 -0.00018 2.62800 R12 2.02874 -0.00003 0.00000 -0.00030 -0.00030 2.02844 R13 2.66961 -0.00005 0.00000 -0.00086 -0.00087 2.66873 R14 2.09781 0.00001 0.00000 0.00002 0.00002 2.09783 R15 2.09494 0.00001 0.00000 -0.00003 -0.00003 2.09491 R16 2.91213 -0.00002 0.00000 -0.00024 -0.00025 2.91188 R17 2.09767 -0.00001 0.00000 0.00022 0.00022 2.09789 R18 2.09492 0.00002 0.00000 -0.00002 0.00000 2.09492 R19 4.52394 0.00000 0.00000 0.00806 0.00808 4.53202 R20 4.27644 0.00001 0.00000 0.03035 0.03036 4.30681 R21 2.74442 -0.00005 0.00000 0.00023 0.00023 2.74464 R22 2.74497 -0.00006 0.00000 -0.00052 -0.00054 2.74443 R23 2.07527 0.00000 0.00000 0.00004 0.00004 2.07530 R24 2.07441 -0.00005 0.00000 -0.00053 -0.00055 2.07386 R25 2.05093 0.00000 0.00000 0.00011 0.00011 2.05104 R26 2.65753 0.00008 0.00000 -0.00005 -0.00005 2.65749 R27 2.05108 0.00000 0.00000 -0.00011 -0.00011 2.05098 A1 1.87967 0.00001 0.00000 0.00180 0.00180 1.88147 A2 1.53139 -0.00001 0.00000 0.00089 0.00089 1.53228 A3 1.79074 -0.00001 0.00000 0.00150 0.00150 1.79223 A4 2.30196 0.00001 0.00000 -0.00077 -0.00077 2.30119 A5 1.90637 0.00001 0.00000 -0.00066 -0.00066 1.90572 A6 1.94166 -0.00001 0.00000 -0.00089 -0.00089 1.94077 A7 1.71142 0.00000 0.00000 -0.00010 -0.00010 1.71132 A8 1.69517 -0.00001 0.00000 0.00205 0.00206 1.69722 A9 1.66778 0.00000 0.00000 0.00179 0.00179 1.66957 A10 2.00364 0.00000 0.00000 0.00009 0.00008 2.00373 A11 2.10639 -0.00001 0.00000 -0.00010 -0.00010 2.10629 A12 2.09875 0.00000 0.00000 -0.00153 -0.00153 2.09722 A13 1.71103 -0.00001 0.00000 0.00023 0.00023 1.71126 A14 1.69777 0.00001 0.00000 -0.00025 -0.00024 1.69752 A15 1.67042 -0.00001 0.00000 -0.00244 -0.00245 1.66797 A16 2.00368 0.00000 0.00000 -0.00025 -0.00025 2.00343 A17 2.10611 0.00000 0.00000 0.00023 0.00023 2.10634 A18 2.09699 0.00001 0.00000 0.00107 0.00107 2.09806 A19 1.88204 0.00000 0.00000 -0.00177 -0.00179 1.88026 A20 2.30047 0.00000 0.00000 0.00088 0.00088 2.30135 A21 1.90555 0.00002 0.00000 0.00063 0.00064 1.90618 A22 1.53373 0.00000 0.00000 -0.00078 -0.00076 1.53297 A23 1.79213 -0.00003 0.00000 -0.00139 -0.00139 1.79074 A24 1.94049 -0.00001 0.00000 0.00068 0.00067 1.94116 A25 1.88378 -0.00001 0.00000 -0.00004 -0.00004 1.88374 A26 1.91798 0.00004 0.00000 0.00054 0.00055 1.91853 A27 1.96919 -0.00005 0.00000 -0.00084 -0.00085 1.96833 A28 1.84624 -0.00001 0.00000 -0.00055 -0.00055 1.84570 A29 1.91202 0.00003 0.00000 0.00085 0.00086 1.91288 A30 1.92999 0.00000 0.00000 0.00006 0.00006 1.93004 A31 1.96860 0.00005 0.00000 0.00083 0.00082 1.96941 A32 1.88454 -0.00003 0.00000 -0.00121 -0.00121 1.88333 A33 1.91724 0.00000 0.00000 0.00132 0.00134 1.91857 A34 1.91230 0.00000 0.00000 0.00025 0.00026 1.91256 A35 1.93007 -0.00004 0.00000 -0.00058 -0.00059 1.92949 A36 1.84653 0.00000 0.00000 -0.00073 -0.00073 1.84580 A37 1.88258 0.00000 0.00000 -0.00586 -0.00589 1.87669 A38 2.15337 -0.00002 0.00000 -0.01106 -0.01106 2.14231 A39 0.92591 -0.00002 0.00000 -0.00419 -0.00420 0.92171 A40 1.87469 -0.00002 0.00000 -0.00020 -0.00022 1.87448 A41 1.58165 0.00001 0.00000 0.00064 0.00064 1.58229 A42 1.87450 -0.00001 0.00000 0.00009 0.00009 1.87458 A43 1.52355 0.00001 0.00000 0.00779 0.00780 1.53134 A44 1.86169 0.00000 0.00000 0.00014 0.00016 1.86185 A45 1.88861 0.00000 0.00000 -0.00012 -0.00012 1.88850 A46 1.89812 0.00000 0.00000 -0.00029 -0.00030 1.89782 A47 1.88847 0.00000 0.00000 0.00013 0.00012 1.88859 A48 1.89774 0.00000 0.00000 0.00029 0.00027 1.89801 A49 2.02283 0.00000 0.00000 -0.00012 -0.00011 2.02271 A50 1.81192 0.00001 0.00000 -0.00145 -0.00145 1.81047 A51 2.11465 0.00000 0.00000 -0.00024 -0.00024 2.11441 A52 2.05828 0.00000 0.00000 0.00041 0.00041 2.05869 A53 2.09711 0.00000 0.00000 -0.00021 -0.00021 2.09691 A54 2.05888 -0.00001 0.00000 -0.00056 -0.00056 2.05832 A55 2.11438 0.00000 0.00000 0.00026 0.00026 2.11464 A56 2.09679 0.00001 0.00000 0.00031 0.00031 2.09710 D1 3.13272 0.00000 0.00000 0.00491 0.00492 3.13764 D2 1.10116 0.00000 0.00000 0.00439 0.00440 1.10556 D3 -1.01912 0.00000 0.00000 0.00520 0.00520 -1.01392 D4 -0.81974 0.00001 0.00000 0.00489 0.00489 -0.81484 D5 -2.85130 0.00000 0.00000 0.00437 0.00437 -2.84693 D6 1.31160 0.00000 0.00000 0.00517 0.00518 1.31678 D7 1.12237 -0.00001 0.00000 0.00425 0.00425 1.12662 D8 -0.90919 -0.00001 0.00000 0.00372 0.00373 -0.90546 D9 -3.02947 -0.00001 0.00000 0.00453 0.00453 -3.02494 D10 0.00290 -0.00002 0.00000 -0.00656 -0.00656 -0.00365 D11 1.81142 -0.00001 0.00000 -0.00896 -0.00896 1.80246 D12 -1.93195 0.00001 0.00000 -0.00436 -0.00436 -1.93631 D13 -1.80066 -0.00002 0.00000 -0.00922 -0.00922 -1.80988 D14 0.00786 -0.00001 0.00000 -0.01163 -0.01163 -0.00377 D15 2.54767 0.00001 0.00000 -0.00703 -0.00703 2.54064 D16 1.93536 -0.00002 0.00000 -0.00424 -0.00424 1.93111 D17 -2.53931 -0.00001 0.00000 -0.00664 -0.00665 -2.54596 D18 0.00050 0.00000 0.00000 -0.00204 -0.00205 -0.00155 D19 0.42966 -0.00001 0.00000 -0.00418 -0.00418 0.42548 D20 1.95435 0.00001 0.00000 0.00418 0.00418 1.95853 D21 -1.56124 -0.00002 0.00000 -0.00668 -0.00668 -1.56792 D22 -0.03656 0.00000 0.00000 0.00168 0.00169 -0.03487 D23 2.04409 -0.00002 0.00000 -0.00282 -0.00282 2.04127 D24 -2.71441 -0.00001 0.00000 0.00554 0.00555 -2.70887 D25 -1.17600 0.00002 0.00000 0.00400 0.00400 -1.17200 D26 2.99158 0.00000 0.00000 0.00399 0.00400 2.99558 D27 0.98575 0.00001 0.00000 0.00482 0.00483 0.99058 D28 -2.96182 0.00002 0.00000 0.00306 0.00307 -2.95876 D29 1.20576 0.00000 0.00000 0.00306 0.00306 1.20882 D30 -0.80007 0.00001 0.00000 0.00389 0.00389 -0.79617 D31 0.58175 0.00001 0.00000 0.00702 0.00702 0.58877 D32 -1.53385 0.00000 0.00000 0.00701 0.00701 -1.52684 D33 2.74351 0.00001 0.00000 0.00784 0.00784 2.75135 D34 1.15899 -0.00001 0.00000 0.00128 0.00127 1.16026 D35 -1.80935 0.00000 0.00000 0.00120 0.00120 -1.80815 D36 2.95313 0.00000 0.00000 0.00226 0.00226 2.95539 D37 -0.01521 0.00000 0.00000 0.00218 0.00218 -0.01303 D38 -0.61420 0.00000 0.00000 -0.00191 -0.00191 -0.61611 D39 2.70064 0.00001 0.00000 -0.00199 -0.00198 2.69866 D40 -3.13722 0.00000 0.00000 0.00538 0.00538 -3.13184 D41 0.81530 0.00000 0.00000 0.00519 0.00519 0.82049 D42 -1.12620 0.00002 0.00000 0.00474 0.00474 -1.12146 D43 -1.10513 0.00000 0.00000 0.00512 0.00512 -1.10001 D44 2.84739 0.00000 0.00000 0.00493 0.00493 2.85232 D45 0.90588 0.00002 0.00000 0.00448 0.00448 0.91037 D46 1.01440 0.00001 0.00000 0.00566 0.00566 1.02005 D47 -1.31627 0.00001 0.00000 0.00547 0.00547 -1.31080 D48 3.02541 0.00002 0.00000 0.00502 0.00502 3.03043 D49 -2.99674 0.00000 0.00000 0.00360 0.00359 -2.99315 D50 -0.99128 0.00001 0.00000 0.00321 0.00321 -0.98808 D51 1.17134 0.00000 0.00000 0.00309 0.00308 1.17442 D52 -1.21005 0.00000 0.00000 0.00367 0.00367 -1.20638 D53 0.79541 0.00000 0.00000 0.00329 0.00329 0.79869 D54 2.95803 0.00000 0.00000 0.00316 0.00316 2.96119 D55 1.52439 0.00001 0.00000 0.00637 0.00637 1.53076 D56 -2.75334 0.00001 0.00000 0.00599 0.00599 -2.74735 D57 -0.59072 0.00001 0.00000 0.00587 0.00586 -0.58485 D58 1.80747 -0.00001 0.00000 0.00053 0.00054 1.80801 D59 -1.16088 0.00000 0.00000 0.00083 0.00083 -1.16005 D60 0.01220 0.00001 0.00000 0.00175 0.00175 0.01395 D61 -2.95615 0.00002 0.00000 0.00205 0.00205 -2.95411 D62 -2.69822 0.00000 0.00000 -0.00102 -0.00102 -2.69924 D63 0.61661 0.00001 0.00000 -0.00072 -0.00072 0.61589 D64 0.03577 0.00000 0.00000 0.00155 0.00155 0.03732 D65 -1.95816 0.00000 0.00000 0.00397 0.00399 -1.95418 D66 2.70774 0.00001 0.00000 0.00522 0.00522 2.71296 D67 0.00571 -0.00001 0.00000 -0.00836 -0.00835 -0.00264 D68 2.10546 -0.00001 0.00000 -0.00917 -0.00917 2.09628 D69 -2.14895 -0.00003 0.00000 -0.01025 -0.01025 -2.15920 D70 -2.09327 0.00001 0.00000 -0.00834 -0.00834 -2.10161 D71 0.00648 0.00001 0.00000 -0.00916 -0.00916 -0.00268 D72 2.03526 0.00000 0.00000 -0.01023 -0.01024 2.02502 D73 2.16170 0.00000 0.00000 -0.00822 -0.00822 2.15349 D74 -2.02173 0.00001 0.00000 -0.00903 -0.00903 -2.03077 D75 0.00705 -0.00001 0.00000 -0.01011 -0.01011 -0.00307 D76 -0.72952 -0.00002 0.00000 -0.00420 -0.00418 -0.73371 D77 -1.72516 0.00001 0.00000 0.00372 0.00369 -1.72147 D78 1.45453 0.00002 0.00000 -0.00261 -0.00260 1.45193 D79 0.45890 0.00005 0.00000 0.00531 0.00527 0.46417 D80 -2.75941 0.00001 0.00000 -0.00304 -0.00303 -2.76244 D81 2.52814 0.00003 0.00000 0.00488 0.00485 2.53298 D82 0.03817 0.00000 0.00000 0.00732 0.00730 0.04547 D83 -1.83616 0.00001 0.00000 0.00728 0.00725 -1.82891 D84 2.11063 -0.00002 0.00000 -0.00236 -0.00234 2.10830 D85 0.23630 -0.00001 0.00000 -0.00240 -0.00238 0.23392 D86 1.21057 0.00000 0.00000 0.00067 0.00069 1.21126 D87 -0.32432 0.00001 0.00000 0.00332 0.00331 -0.32101 D88 -0.05706 0.00000 0.00000 -0.00050 -0.00050 -0.05757 D89 -2.08539 0.00000 0.00000 -0.00066 -0.00067 -2.08605 D90 1.98687 0.00001 0.00000 -0.00024 -0.00025 1.98662 D91 0.05736 0.00000 0.00000 -0.00070 -0.00071 0.05665 D92 2.08578 0.00000 0.00000 -0.00071 -0.00071 2.08508 D93 -1.98683 0.00000 0.00000 -0.00059 -0.00058 -1.98741 D94 1.62472 0.00001 0.00000 0.00240 0.00240 1.62712 D95 -2.63004 0.00001 0.00000 0.00240 0.00240 -2.62764 D96 -0.41947 0.00001 0.00000 0.00252 0.00253 -0.41694 D97 -1.56166 -0.00001 0.00000 -0.00558 -0.00557 -1.56723 D98 0.45915 -0.00001 0.00000 -0.00542 -0.00540 0.45375 D99 2.59009 -0.00001 0.00000 -0.00511 -0.00510 2.58499 D100 0.00021 0.00000 0.00000 -0.00080 -0.00080 -0.00059 D101 2.97036 -0.00001 0.00000 -0.00073 -0.00073 2.96963 D102 -2.96995 0.00001 0.00000 -0.00051 -0.00051 -2.97046 D103 0.00020 0.00000 0.00000 -0.00044 -0.00044 -0.00023 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020667 0.001800 NO RMS Displacement 0.004016 0.001200 NO Predicted change in Energy=-1.850722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155028 0.246731 -0.002706 2 6 0 1.874495 -0.420791 1.089746 3 6 0 1.891051 2.288773 1.098051 4 6 0 0.164679 1.647645 -0.002290 5 1 0 0.408791 -0.470975 -0.759544 6 1 0 0.431109 2.362317 -0.757575 7 1 0 1.738368 3.363884 1.008579 8 1 0 1.708988 -1.493501 0.994267 9 6 0 1.496452 1.702996 2.429952 10 1 0 2.216289 2.069719 3.191350 11 1 0 0.506712 2.096501 2.737385 12 6 0 1.489177 0.162119 2.425352 13 1 0 2.207634 -0.215605 3.182706 14 1 0 0.496491 -0.223288 2.733568 15 8 0 -0.901414 2.119580 0.794659 16 8 0 -0.916648 -0.210435 0.795933 17 6 0 -1.572905 0.959148 1.353204 18 1 0 -2.614899 0.965812 1.006425 19 1 0 -1.429930 0.958917 2.441288 20 6 0 2.815776 1.633790 0.291910 21 1 0 3.413403 2.177543 -0.432790 22 6 0 2.807034 0.227545 0.287230 23 1 0 3.397629 -0.318921 -0.441134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143736 0.000000 3 C 2.897478 2.709627 0.000000 4 C 1.400948 2.897316 2.145263 0.000000 5 H 1.073454 2.360229 3.641972 2.263091 0.000000 6 H 2.263129 3.638907 2.362242 1.073404 2.833381 7 H 3.639547 3.787992 1.089579 2.538469 4.427209 8 H 2.537154 1.089594 3.788075 3.639342 2.410793 9 C 3.136550 2.539594 1.507582 2.773532 4.010242 10 H 4.215932 3.276615 2.129711 3.819239 5.033065 11 H 3.324669 3.304891 2.154247 2.797191 4.339359 12 C 2.771746 1.507348 2.538876 3.139193 3.422223 13 H 3.817564 2.129217 3.273824 4.217768 4.340782 14 H 2.797268 2.154078 3.306080 3.330977 3.502980 15 O 2.293343 3.774418 2.813989 1.412234 3.292895 16 O 1.412556 2.814437 3.771006 2.293227 2.060141 17 C 2.309065 3.722661 3.719139 2.308807 3.230492 18 H 3.034455 4.699390 4.697043 3.034544 3.784932 19 H 2.998734 3.827464 3.821220 2.998032 3.958638 20 C 3.015015 2.396634 1.390676 2.667407 3.365883 21 H 3.811826 3.381966 2.161805 3.319688 4.018596 22 C 2.667877 1.390683 2.396897 3.013726 2.708364 23 H 3.320639 2.161922 3.382149 3.809453 3.009594 6 7 8 9 10 6 H 0.000000 7 H 2.414821 0.000000 8 H 4.423715 4.857495 0.000000 9 C 3.424906 2.199403 3.510549 0.000000 10 H 4.343558 2.582201 4.216760 1.110126 0.000000 11 H 3.505869 2.472248 4.167978 1.108579 1.769027 12 C 4.011409 3.510078 2.199409 1.540901 2.180455 13 H 5.032647 4.214236 2.582815 2.180241 2.285357 14 H 4.344848 4.169610 2.471590 2.191501 2.902612 15 O 2.060090 2.926176 4.461882 2.932147 3.932771 16 O 3.293765 4.457587 2.929089 3.486299 4.555483 17 C 3.231152 4.106830 4.112802 3.336712 4.355473 18 H 3.786831 4.970080 4.974371 4.412831 5.415985 19 H 3.957995 4.227840 4.238045 3.019519 3.884764 20 C 2.705329 2.160474 3.390904 2.513290 2.992686 21 H 3.005612 2.508125 4.291630 3.477813 3.818259 22 C 3.360638 3.391020 2.160464 2.913046 3.489485 23 H 4.011160 4.291604 2.508290 3.993213 4.505120 11 12 13 14 15 11 H 0.000000 12 C 2.191903 0.000000 13 H 2.904700 1.110153 0.000000 14 H 2.319814 1.108585 1.769123 0.000000 15 O 2.399487 3.493672 4.563117 3.347019 0.000000 16 O 3.334237 2.929471 3.931647 2.398240 2.330064 17 C 2.744874 3.340824 4.361146 2.754262 1.452403 18 H 3.744214 4.416188 5.421141 3.752030 2.076549 19 H 2.265470 3.025943 3.893722 2.279064 2.082752 20 C 3.395030 2.911573 3.485226 3.845714 3.782361 21 H 4.301794 3.991686 4.500317 4.929320 4.486384 22 C 3.845483 2.512488 2.989891 3.395060 4.194028 23 H 4.928960 3.477115 3.815623 4.301683 5.094628 16 17 18 19 20 16 O 0.000000 17 C 1.452290 0.000000 18 H 2.076516 1.098204 0.000000 19 H 2.082794 1.097437 1.860922 0.000000 20 C 4.193590 4.565305 5.518058 4.806381 0.000000 21 H 5.095247 5.434844 6.315066 5.762226 1.085364 22 C 3.783704 4.566772 5.519025 4.809026 1.406281 23 H 4.489442 5.436848 6.316364 5.765982 2.165407 21 22 23 21 H 0.000000 22 C 2.165319 0.000000 23 H 2.496528 1.085329 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 0.627850 0.698822 -0.997034 2 6 0 -1.096330 1.354408 0.095218 3 6 0 -1.092115 -1.355192 0.106654 4 6 0 0.628936 -0.702124 -0.994998 5 1 0 0.368348 1.413686 -1.754615 6 1 0 0.367748 -1.419689 -1.749370 7 1 0 -0.931225 -2.429204 0.018372 8 1 0 -0.939080 2.428244 -0.001554 9 6 0 -0.701586 -0.764868 1.437747 10 1 0 -1.418346 -1.136217 2.199808 11 1 0 0.291240 -1.150420 1.745306 12 6 0 -0.706124 0.776013 1.431368 13 1 0 -1.427209 1.149095 2.188524 14 1 0 0.283679 1.169373 1.738809 15 8 0 1.698873 -1.164952 -0.197860 16 8 0 1.696249 1.165110 -0.199279 17 6 0 2.361631 0.001237 0.359123 18 1 0 3.403533 0.002158 0.012006 19 1 0 2.219010 0.001630 1.447253 20 6 0 -2.022094 -0.708248 -0.699934 21 1 0 -2.615770 -1.257403 -1.423808 22 6 0 -2.024131 0.698017 -0.706240 23 1 0 -2.619133 1.239097 -1.435037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998809 1.0976523 1.0230923 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3544322447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002331 0.000210 -0.000656 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543212811652E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9999 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 -0.000023787 0.000040500 0.000016575 2 6 -0.000015244 0.000013051 -0.000005610 3 6 -0.000001101 0.000009066 0.000047077 4 6 0.000029886 -0.000083851 0.000031112 5 1 -0.000010596 0.000018187 -0.000007746 6 1 -0.000017173 -0.000000610 -0.000001546 7 1 -0.000012677 -0.000008346 -0.000017636 8 1 -0.000021703 0.000006170 -0.000007746 9 6 0.000073690 0.000022737 -0.000182554 10 1 0.000005654 -0.000040998 -0.000008971 11 1 0.000012822 0.000025662 -0.000027279 12 6 -0.000061160 -0.000030096 0.000166812 13 1 0.000005026 0.000027860 0.000020302 14 1 -0.000024321 -0.000041318 -0.000034496 15 8 0.000010795 -0.000001852 0.000026059 16 8 0.000046601 -0.000001777 -0.000053797 17 6 -0.000023462 -0.000003266 -0.000032422 18 1 0.000000417 0.000007164 -0.000004842 19 1 0.000015377 -0.000012535 0.000060452 20 6 -0.000010889 0.000056745 0.000024720 21 1 0.000000500 0.000004605 -0.000000698 22 6 0.000020079 -0.000007644 -0.000007424 23 1 0.000001266 0.000000546 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182554 RMS 0.000040274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099040 RMS 0.000019655 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09617 0.00082 0.00147 0.00214 0.00274 Eigenvalues --- 0.00697 0.01070 0.01204 0.01319 0.01396 Eigenvalues --- 0.01658 0.01834 0.02128 0.02154 0.02309 Eigenvalues --- 0.02565 0.02701 0.02743 0.02943 0.03106 Eigenvalues --- 0.03566 0.03682 0.03831 0.04048 0.04473 Eigenvalues --- 0.04593 0.04672 0.04904 0.05466 0.05746 Eigenvalues --- 0.05889 0.06894 0.07308 0.07666 0.09438 Eigenvalues --- 0.09744 0.10237 0.10481 0.12418 0.14168 Eigenvalues --- 0.20119 0.20600 0.21095 0.22008 0.23458 Eigenvalues --- 0.24482 0.25136 0.25782 0.26132 0.26321 Eigenvalues --- 0.26497 0.26841 0.27590 0.28326 0.29372 Eigenvalues --- 0.30177 0.31768 0.33293 0.34675 0.40387 Eigenvalues --- 0.48020 0.48683 0.58054 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59547 0.54104 -0.16097 0.16020 -0.14568 R11 R7 D15 D66 D39 1 -0.14541 -0.14282 0.12582 0.11185 0.10131 RFO step: Lambda0=4.852651753D-10 Lambda=-1.84308363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200434 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05107 -0.00001 0.00000 0.00060 0.00060 4.05167 R2 2.64741 -0.00005 0.00000 -0.00020 -0.00020 2.64720 R3 2.02853 -0.00001 0.00000 -0.00002 -0.00002 2.02851 R4 2.66934 -0.00003 0.00000 -0.00034 -0.00034 2.66900 R5 2.05903 0.00000 0.00000 -0.00002 -0.00002 2.05902 R6 2.84847 0.00003 0.00000 0.00022 0.00022 2.84869 R7 2.62801 0.00004 0.00000 0.00001 0.00001 2.62802 R8 4.05396 0.00000 0.00000 -0.00076 -0.00076 4.05320 R9 2.05901 -0.00001 0.00000 -0.00002 -0.00002 2.05899 R10 2.84892 -0.00010 0.00000 -0.00037 -0.00037 2.84855 R11 2.62800 -0.00005 0.00000 -0.00008 -0.00008 2.62792 R12 2.02844 0.00000 0.00000 0.00001 0.00001 2.02845 R13 2.66873 0.00002 0.00000 0.00024 0.00024 2.66897 R14 2.09783 -0.00002 0.00000 0.00001 0.00001 2.09785 R15 2.09491 -0.00001 0.00000 0.00006 0.00006 2.09497 R16 2.91188 0.00002 0.00000 0.00014 0.00014 2.91203 R17 2.09789 0.00001 0.00000 -0.00004 -0.00004 2.09785 R18 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 R19 4.53202 0.00002 0.00000 0.00060 0.00060 4.53261 R20 4.30681 -0.00003 0.00000 -0.01393 -0.01393 4.29288 R21 2.74464 0.00000 0.00000 -0.00004 -0.00004 2.74461 R22 2.74443 0.00001 0.00000 0.00010 0.00010 2.74453 R23 2.07530 0.00000 0.00000 -0.00002 -0.00002 2.07528 R24 2.07386 0.00003 0.00000 0.00022 0.00022 2.07407 R25 2.05104 0.00000 0.00000 -0.00002 -0.00002 2.05102 R26 2.65749 0.00002 0.00000 0.00010 0.00010 2.65759 R27 2.05098 0.00000 0.00000 0.00003 0.00003 2.05100 A1 1.88147 0.00000 0.00000 -0.00048 -0.00048 1.88099 A2 1.53228 0.00001 0.00000 0.00091 0.00091 1.53319 A3 1.79223 -0.00001 0.00000 -0.00098 -0.00098 1.79125 A4 2.30119 -0.00001 0.00000 -0.00016 -0.00016 2.30103 A5 1.90572 0.00002 0.00000 0.00025 0.00026 1.90597 A6 1.94077 -0.00001 0.00000 0.00012 0.00012 1.94088 A7 1.71132 -0.00001 0.00000 -0.00062 -0.00061 1.71071 A8 1.69722 0.00000 0.00000 0.00026 0.00026 1.69748 A9 1.66957 0.00000 0.00000 -0.00045 -0.00045 1.66912 A10 2.00373 0.00000 0.00000 -0.00007 -0.00007 2.00366 A11 2.10629 0.00000 0.00000 0.00006 0.00006 2.10635 A12 2.09722 0.00001 0.00000 0.00034 0.00034 2.09756 A13 1.71126 0.00001 0.00000 -0.00033 -0.00032 1.71094 A14 1.69752 -0.00003 0.00000 -0.00076 -0.00076 1.69676 A15 1.66797 0.00002 0.00000 0.00097 0.00097 1.66894 A16 2.00343 0.00001 0.00000 0.00030 0.00030 2.00373 A17 2.10634 -0.00001 0.00000 0.00006 0.00006 2.10639 A18 2.09806 0.00000 0.00000 -0.00033 -0.00033 2.09772 A19 1.88026 0.00002 0.00000 0.00055 0.00055 1.88081 A20 2.30135 0.00000 0.00000 -0.00006 -0.00006 2.30129 A21 1.90618 -0.00001 0.00000 -0.00018 -0.00018 1.90601 A22 1.53297 -0.00002 0.00000 -0.00034 -0.00034 1.53263 A23 1.79074 0.00001 0.00000 0.00053 0.00053 1.79127 A24 1.94116 0.00000 0.00000 -0.00015 -0.00015 1.94101 A25 1.88374 -0.00001 0.00000 0.00009 0.00009 1.88384 A26 1.91853 -0.00006 0.00000 -0.00041 -0.00041 1.91811 A27 1.96833 0.00008 0.00000 0.00067 0.00067 1.96900 A28 1.84570 0.00002 0.00000 0.00016 0.00016 1.84586 A29 1.91288 -0.00004 0.00000 -0.00069 -0.00069 1.91218 A30 1.93004 -0.00001 0.00000 0.00015 0.00015 1.93019 A31 1.96941 -0.00008 0.00000 -0.00070 -0.00070 1.96872 A32 1.88333 0.00003 0.00000 0.00040 0.00040 1.88373 A33 1.91857 0.00000 0.00000 -0.00029 -0.00029 1.91828 A34 1.91256 0.00001 0.00000 -0.00036 -0.00036 1.91220 A35 1.92949 0.00006 0.00000 0.00079 0.00079 1.93028 A36 1.84580 -0.00002 0.00000 0.00020 0.00020 1.84600 A37 1.87669 -0.00002 0.00000 0.00060 0.00060 1.87729 A38 2.14231 0.00000 0.00000 0.00404 0.00404 2.14635 A39 0.92171 0.00001 0.00000 0.00135 0.00135 0.92306 A40 1.87448 0.00000 0.00000 0.00004 0.00004 1.87451 A41 1.58229 0.00002 0.00000 -0.00016 -0.00016 1.58213 A42 1.87458 0.00000 0.00000 -0.00005 -0.00005 1.87453 A43 1.53134 -0.00001 0.00000 -0.00426 -0.00426 1.52709 A44 1.86185 -0.00002 0.00000 -0.00006 -0.00006 1.86179 A45 1.88850 0.00000 0.00000 0.00004 0.00004 1.88854 A46 1.89782 0.00001 0.00000 0.00008 0.00007 1.89789 A47 1.88859 0.00001 0.00000 -0.00003 -0.00003 1.88855 A48 1.89801 0.00001 0.00000 -0.00012 -0.00012 1.89789 A49 2.02271 0.00000 0.00000 0.00008 0.00008 2.02280 A50 1.81047 0.00000 0.00000 0.00186 0.00185 1.81232 A51 2.11441 0.00000 0.00000 0.00013 0.00014 2.11454 A52 2.05869 -0.00001 0.00000 -0.00018 -0.00018 2.05850 A53 2.09691 0.00001 0.00000 0.00007 0.00007 2.09698 A54 2.05832 0.00001 0.00000 0.00015 0.00015 2.05847 A55 2.11464 0.00000 0.00000 -0.00009 -0.00009 2.11455 A56 2.09710 -0.00001 0.00000 -0.00011 -0.00011 2.09699 D1 3.13764 0.00000 0.00000 -0.00301 -0.00301 3.13463 D2 1.10556 0.00001 0.00000 -0.00287 -0.00287 1.10269 D3 -1.01392 0.00000 0.00000 -0.00318 -0.00318 -1.01710 D4 -0.81484 0.00000 0.00000 -0.00294 -0.00294 -0.81778 D5 -2.84693 0.00000 0.00000 -0.00279 -0.00279 -2.84972 D6 1.31678 -0.00001 0.00000 -0.00310 -0.00310 1.31368 D7 1.12662 -0.00001 0.00000 -0.00266 -0.00266 1.12396 D8 -0.90546 -0.00001 0.00000 -0.00252 -0.00251 -0.90798 D9 -3.02494 -0.00002 0.00000 -0.00282 -0.00282 -3.02777 D10 -0.00365 0.00003 0.00000 0.00390 0.00390 0.00024 D11 1.80246 0.00001 0.00000 0.00392 0.00392 1.80638 D12 -1.93631 0.00000 0.00000 0.00309 0.00309 -1.93322 D13 -1.80988 0.00001 0.00000 0.00315 0.00315 -1.80673 D14 -0.00377 0.00000 0.00000 0.00317 0.00317 -0.00059 D15 2.54064 -0.00001 0.00000 0.00234 0.00234 2.54299 D16 1.93111 0.00002 0.00000 0.00264 0.00264 1.93375 D17 -2.54596 0.00001 0.00000 0.00267 0.00267 -2.54329 D18 -0.00155 0.00000 0.00000 0.00184 0.00184 0.00029 D19 0.42548 0.00001 0.00000 0.00219 0.00219 0.42767 D20 1.95853 0.00000 0.00000 -0.00232 -0.00232 1.95621 D21 -1.56792 0.00001 0.00000 0.00310 0.00310 -1.56482 D22 -0.03487 0.00000 0.00000 -0.00141 -0.00141 -0.03628 D23 2.04127 0.00002 0.00000 0.00283 0.00283 2.04409 D24 -2.70887 0.00001 0.00000 -0.00169 -0.00169 -2.71056 D25 -1.17200 -0.00001 0.00000 -0.00101 -0.00101 -1.17300 D26 2.99558 0.00001 0.00000 -0.00039 -0.00039 2.99518 D27 0.99058 0.00001 0.00000 -0.00069 -0.00069 0.98989 D28 -2.95876 -0.00001 0.00000 -0.00043 -0.00043 -2.95919 D29 1.20882 0.00001 0.00000 0.00018 0.00019 1.20900 D30 -0.79617 0.00001 0.00000 -0.00012 -0.00012 -0.79629 D31 0.58877 -0.00001 0.00000 -0.00129 -0.00129 0.58748 D32 -1.52684 0.00001 0.00000 -0.00068 -0.00068 -1.52752 D33 2.75135 0.00001 0.00000 -0.00098 -0.00098 2.75038 D34 1.16026 0.00000 0.00000 -0.00012 -0.00012 1.16014 D35 -1.80815 0.00000 0.00000 0.00021 0.00021 -1.80794 D36 2.95539 -0.00001 0.00000 -0.00112 -0.00112 2.95428 D37 -0.01303 -0.00001 0.00000 -0.00079 -0.00079 -0.01381 D38 -0.61611 -0.00001 0.00000 -0.00023 -0.00023 -0.61634 D39 2.69866 0.00000 0.00000 0.00010 0.00010 2.69876 D40 -3.13184 -0.00001 0.00000 -0.00318 -0.00318 -3.13501 D41 0.82049 0.00000 0.00000 -0.00311 -0.00311 0.81738 D42 -1.12146 0.00000 0.00000 -0.00291 -0.00291 -1.12437 D43 -1.10001 0.00000 0.00000 -0.00310 -0.00310 -1.10311 D44 2.85232 0.00000 0.00000 -0.00304 -0.00304 2.84928 D45 0.91037 0.00000 0.00000 -0.00284 -0.00284 0.90753 D46 1.02005 0.00000 0.00000 -0.00339 -0.00339 1.01666 D47 -1.31080 0.00000 0.00000 -0.00333 -0.00333 -1.31413 D48 3.03043 0.00000 0.00000 -0.00312 -0.00313 3.02730 D49 -2.99315 -0.00001 0.00000 -0.00119 -0.00119 -2.99434 D50 -0.98808 -0.00002 0.00000 -0.00117 -0.00117 -0.98924 D51 1.17442 -0.00001 0.00000 -0.00081 -0.00081 1.17362 D52 -1.20638 -0.00002 0.00000 -0.00187 -0.00187 -1.20825 D53 0.79869 -0.00002 0.00000 -0.00184 -0.00184 0.79685 D54 2.96119 -0.00002 0.00000 -0.00148 -0.00148 2.95971 D55 1.53076 -0.00001 0.00000 -0.00178 -0.00178 1.52897 D56 -2.74735 -0.00002 0.00000 -0.00176 -0.00176 -2.74911 D57 -0.58485 -0.00001 0.00000 -0.00140 -0.00140 -0.58625 D58 1.80801 0.00002 0.00000 0.00039 0.00039 1.80840 D59 -1.16005 0.00002 0.00000 0.00026 0.00027 -1.15978 D60 0.01395 0.00000 0.00000 0.00015 0.00015 0.01410 D61 -2.95411 0.00000 0.00000 0.00003 0.00003 -2.95408 D62 -2.69924 -0.00001 0.00000 0.00001 0.00001 -2.69923 D63 0.61589 -0.00001 0.00000 -0.00011 -0.00011 0.61578 D64 0.03732 -0.00001 0.00000 -0.00151 -0.00151 0.03581 D65 -1.95418 -0.00003 0.00000 -0.00232 -0.00232 -1.95649 D66 2.71296 -0.00001 0.00000 -0.00212 -0.00212 2.71084 D67 -0.00264 0.00001 0.00000 0.00191 0.00191 -0.00074 D68 2.09628 0.00000 0.00000 0.00171 0.00171 2.09799 D69 -2.15920 0.00002 0.00000 0.00219 0.00220 -2.15700 D70 -2.10161 -0.00001 0.00000 0.00183 0.00183 -2.09978 D71 -0.00268 -0.00002 0.00000 0.00163 0.00163 -0.00105 D72 2.02502 0.00000 0.00000 0.00212 0.00212 2.02714 D73 2.15349 -0.00001 0.00000 0.00196 0.00196 2.15545 D74 -2.03077 -0.00002 0.00000 0.00176 0.00176 -2.02901 D75 -0.00307 0.00001 0.00000 0.00225 0.00225 -0.00082 D76 -0.73371 0.00001 0.00000 0.00223 0.00223 -0.73148 D77 -1.72147 0.00000 0.00000 0.00047 0.00047 -1.72100 D78 1.45193 -0.00006 0.00000 0.00169 0.00169 1.45362 D79 0.46417 -0.00006 0.00000 -0.00007 -0.00007 0.46410 D80 -2.76244 -0.00002 0.00000 0.00180 0.00180 -2.76065 D81 2.53298 -0.00003 0.00000 0.00004 0.00004 2.53302 D82 0.04547 -0.00001 0.00000 -0.00351 -0.00351 0.04195 D83 -1.82891 -0.00001 0.00000 -0.00347 -0.00347 -1.83238 D84 2.10830 0.00000 0.00000 0.00108 0.00108 2.10937 D85 0.23392 0.00000 0.00000 0.00112 0.00112 0.23504 D86 1.21126 -0.00001 0.00000 -0.00303 -0.00303 1.20822 D87 -0.32101 0.00001 0.00000 -0.00163 -0.00163 -0.32264 D88 -0.05757 0.00001 0.00000 0.00063 0.00063 -0.05694 D89 -2.08605 0.00001 0.00000 0.00068 0.00068 -2.08538 D90 1.98662 0.00001 0.00000 0.00050 0.00050 1.98712 D91 0.05665 -0.00001 0.00000 0.00047 0.00046 0.05711 D92 2.08508 -0.00001 0.00000 0.00046 0.00046 2.08554 D93 -1.98741 -0.00001 0.00000 0.00046 0.00047 -1.98694 D94 1.62712 0.00001 0.00000 -0.00103 -0.00104 1.62608 D95 -2.62764 0.00000 0.00000 -0.00104 -0.00104 -2.62867 D96 -0.41694 0.00001 0.00000 -0.00103 -0.00103 -0.41797 D97 -1.56723 0.00001 0.00000 0.00301 0.00302 -1.56421 D98 0.45375 0.00000 0.00000 0.00292 0.00292 0.45667 D99 2.58499 0.00001 0.00000 0.00284 0.00285 2.58783 D100 -0.00059 0.00000 0.00000 0.00068 0.00068 0.00009 D101 2.96963 0.00000 0.00000 0.00035 0.00035 2.96999 D102 -2.97046 0.00000 0.00000 0.00055 0.00055 -2.96991 D103 -0.00023 0.00000 0.00000 0.00023 0.00023 -0.00001 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012103 0.001800 NO RMS Displacement 0.002004 0.001200 NO Predicted change in Energy=-9.212215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155366 0.247775 -0.004145 2 6 0 1.873538 -0.420363 1.090588 3 6 0 1.892043 2.289190 1.097037 4 6 0 0.164408 1.648582 -0.000840 5 1 0 0.410368 -0.468132 -0.762253 6 1 0 0.429034 2.364891 -0.755214 7 1 0 1.739757 3.364276 1.006698 8 1 0 1.706822 -1.492889 0.995263 9 6 0 1.497507 1.704314 2.429133 10 1 0 2.218651 2.069641 3.189976 11 1 0 0.508729 2.099976 2.737001 12 6 0 1.487504 0.163373 2.425755 13 1 0 2.204613 -0.214640 3.184211 14 1 0 0.493957 -0.220852 2.732712 15 8 0 -0.901125 2.118205 0.798442 16 8 0 -0.916421 -0.211779 0.792653 17 6 0 -1.572591 0.956160 1.353598 18 1 0 -2.614623 0.963866 1.006988 19 1 0 -1.429361 0.952512 2.441758 20 6 0 2.816424 1.633156 0.291428 21 1 0 3.414388 2.175931 -0.433708 22 6 0 2.806884 0.226857 0.288098 23 1 0 3.397437 -0.320549 -0.439613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144054 0.000000 3 C 2.897590 2.709625 0.000000 4 C 1.400840 2.897046 2.144863 0.000000 5 H 1.073442 2.361392 3.640762 2.262901 0.000000 6 H 2.263003 3.640223 2.361559 1.073408 2.833094 7 H 3.639324 3.787932 1.089570 2.537807 4.425360 8 H 2.536877 1.089584 3.787980 3.638695 2.412423 9 C 3.137465 2.539164 1.507388 2.772188 4.010777 10 H 4.216485 3.275157 2.129617 3.818182 5.032921 11 H 3.327070 3.305373 2.153798 2.796085 4.341616 12 C 2.772387 1.507462 2.539339 3.137642 3.423802 13 H 3.818226 2.129598 3.274623 4.216465 4.342597 14 H 2.797255 2.153978 3.306114 3.328016 3.504698 15 O 2.293213 3.772059 2.814282 1.412359 3.293162 16 O 1.412375 2.813565 3.772926 2.293199 2.060053 17 C 2.308919 3.720188 3.721087 2.308921 3.230721 18 H 3.034471 4.697518 4.698365 3.034397 3.785684 19 H 2.998408 3.823557 3.824488 2.998483 3.958348 20 C 3.014610 2.396796 1.390635 2.668117 3.363742 21 H 3.810976 3.382076 2.161838 3.320820 4.015364 22 C 2.667657 1.390690 2.396776 3.014543 2.707312 23 H 3.320189 2.161885 3.382048 3.810837 3.008066 6 7 8 9 10 6 H 0.000000 7 H 2.412695 0.000000 8 H 4.424860 4.857291 0.000000 9 C 3.423165 2.199427 3.510257 0.000000 10 H 4.342168 2.583046 4.215490 1.110133 0.000000 11 H 3.503155 2.471404 4.168664 1.108609 1.769164 12 C 4.010686 3.510433 2.199457 1.540977 2.180016 13 H 5.032467 4.215008 2.583256 2.180029 2.284331 14 H 4.342339 4.169447 2.471406 2.192154 2.903450 15 O 2.060102 2.927511 4.458713 2.929828 3.931259 16 O 3.293231 4.459738 2.926380 3.489487 4.558586 17 C 3.230807 4.109868 4.108625 3.337965 4.357252 18 H 3.785773 4.972182 4.970983 4.413657 5.417445 19 H 3.958419 4.233121 4.231782 3.021907 3.887904 20 C 2.707494 2.160463 3.390982 2.512844 2.991560 21 H 3.008556 2.508251 4.291618 3.477458 3.817352 22 C 3.363608 3.390950 2.160497 2.912280 3.487516 23 H 4.015297 4.291580 2.508272 3.992432 4.502940 11 12 13 14 15 11 H 0.000000 12 C 2.192101 0.000000 13 H 2.904043 1.110132 0.000000 14 H 2.320879 1.108597 1.769247 0.000000 15 O 2.397088 3.489278 4.558471 3.340485 0.000000 16 O 3.340022 2.930293 3.931972 2.398556 2.330041 17 C 2.748456 3.337996 4.357658 2.749169 1.452383 18 H 3.746867 4.413744 5.417952 3.747659 2.076551 19 H 2.271570 3.021771 3.888347 2.271693 2.082874 20 C 3.394732 2.912326 3.486668 3.845915 3.783187 21 H 4.301398 3.992468 4.501968 4.929473 4.488338 22 C 3.845415 2.512842 2.990839 3.395028 4.193683 23 H 4.928941 3.477407 3.816562 4.301602 5.094893 16 17 18 19 20 16 O 0.000000 17 C 1.452342 0.000000 18 H 2.076528 1.098193 0.000000 19 H 2.082841 1.097552 1.861059 0.000000 20 C 4.193941 4.566178 5.518717 4.807690 0.000000 21 H 5.095196 5.436200 6.316144 5.764284 1.085352 22 C 3.782853 4.565849 5.518399 4.807349 1.406335 23 H 4.487726 5.435695 6.315635 5.763763 2.165402 21 22 23 21 H 0.000000 22 C 2.165399 0.000000 23 H 2.496545 1.085343 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 0.628272 0.700737 -0.995899 2 6 0 -1.093594 1.354804 0.101525 3 6 0 -1.094717 -1.354820 0.100470 4 6 0 0.628216 -0.700103 -0.996475 5 1 0 0.368298 1.417090 -1.751894 6 1 0 0.367806 -1.416003 -1.752701 7 1 0 -0.935584 -2.428652 0.007075 8 1 0 -0.933808 2.428638 0.009092 9 6 0 -0.703262 -0.771116 1.433988 10 1 0 -1.421662 -1.143168 2.194170 11 1 0 0.288189 -1.161277 1.740273 12 6 0 -0.703145 0.769861 1.434879 13 1 0 -1.422278 1.141163 2.194731 14 1 0 0.288074 1.159600 1.742412 15 8 0 1.697145 -1.165092 -0.199021 16 8 0 1.697494 1.164948 -0.198356 17 6 0 2.361427 -0.000306 0.359026 18 1 0 3.403310 -0.000368 0.011885 19 1 0 2.218729 -0.000591 1.447263 20 6 0 -2.023695 -0.702500 -0.702863 21 1 0 -2.618535 -1.247089 -1.429209 22 6 0 -2.023177 0.703835 -0.702299 23 1 0 -2.617599 1.249455 -1.428199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0977981 1.0231759 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648753072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 -0.000088 0.000559 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543298195203E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9999 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 0.000016618 -0.000016908 -0.000011395 2 6 -0.000005455 -0.000010951 0.000004120 3 6 -0.000010207 -0.000006300 -0.000007704 4 6 0.000003228 0.000025906 -0.000001768 5 1 0.000001498 -0.000002257 -0.000002718 6 1 0.000001848 0.000001432 -0.000000814 7 1 0.000001859 0.000001306 0.000001763 8 1 0.000005177 -0.000002824 0.000002956 9 6 -0.000012078 0.000004625 0.000045002 10 1 0.000003229 0.000004435 -0.000004634 11 1 -0.000002003 -0.000006181 0.000001955 12 6 0.000004322 0.000013240 -0.000029439 13 1 -0.000004735 -0.000006186 -0.000000224 14 1 0.000008098 0.000011846 -0.000009136 15 8 -0.000002353 0.000002975 -0.000002475 16 8 -0.000011605 -0.000016495 0.000012748 17 6 -0.000007521 0.000005479 0.000003021 18 1 -0.000001408 -0.000000209 -0.000000372 19 1 0.000004168 0.000002134 0.000005297 20 6 0.000007014 -0.000013281 -0.000006140 21 1 0.000000637 -0.000000940 0.000000605 22 6 -0.000000205 0.000009404 -0.000001258 23 1 -0.000000126 -0.000000250 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045002 RMS 0.000009790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018486 RMS 0.000004267 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09623 0.00088 0.00129 0.00226 0.00273 Eigenvalues --- 0.00699 0.01071 0.01212 0.01321 0.01408 Eigenvalues --- 0.01663 0.01835 0.02134 0.02160 0.02310 Eigenvalues --- 0.02565 0.02701 0.02743 0.02946 0.03109 Eigenvalues --- 0.03566 0.03682 0.03831 0.04048 0.04476 Eigenvalues --- 0.04594 0.04673 0.04907 0.05468 0.05746 Eigenvalues --- 0.05890 0.06898 0.07313 0.07671 0.09439 Eigenvalues --- 0.09757 0.10238 0.10481 0.12434 0.14175 Eigenvalues --- 0.20123 0.20601 0.21116 0.22008 0.23458 Eigenvalues --- 0.24482 0.25137 0.25783 0.26132 0.26321 Eigenvalues --- 0.26497 0.26842 0.27590 0.28329 0.29373 Eigenvalues --- 0.30176 0.31770 0.33296 0.34679 0.40400 Eigenvalues --- 0.48025 0.48689 0.58057 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 D17 1 0.59563 0.54071 -0.16097 0.16018 -0.14619 R11 R7 D15 D66 D39 1 -0.14552 -0.14277 0.12546 0.11216 0.10138 RFO step: Lambda0=8.758363340D-10 Lambda=-6.51703499D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029474 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05167 0.00000 0.00000 0.00108 0.00108 4.05275 R2 2.64720 0.00002 0.00000 0.00005 0.00005 2.64725 R3 2.02851 0.00000 0.00000 -0.00004 -0.00004 2.02847 R4 2.66900 0.00002 0.00000 0.00000 0.00000 2.66900 R5 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05900 R6 2.84869 0.00000 0.00000 -0.00007 -0.00007 2.84862 R7 2.62802 0.00000 0.00000 -0.00007 -0.00007 2.62795 R8 4.05320 0.00000 0.00000 -0.00094 -0.00094 4.05227 R9 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R10 2.84855 0.00002 0.00000 0.00011 0.00011 2.84866 R11 2.62792 0.00001 0.00000 0.00007 0.00007 2.62799 R12 2.02845 0.00000 0.00000 0.00004 0.00004 2.02849 R13 2.66897 0.00000 0.00000 0.00006 0.00006 2.66903 R14 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09783 R15 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R16 2.91203 0.00000 0.00000 -0.00003 -0.00003 2.91200 R17 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09783 R18 2.09494 -0.00001 0.00000 0.00000 0.00000 2.09495 R19 4.53261 0.00000 0.00000 -0.00167 -0.00167 4.53094 R20 4.29288 0.00000 0.00000 -0.00174 -0.00174 4.29114 R21 2.74461 0.00001 0.00000 -0.00003 -0.00003 2.74457 R22 2.74453 0.00001 0.00000 0.00007 0.00007 2.74460 R23 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07528 R24 2.07407 0.00000 0.00000 0.00003 0.00003 2.07410 R25 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R26 2.65759 -0.00001 0.00000 -0.00002 -0.00002 2.65757 R27 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 A1 1.88099 0.00000 0.00000 -0.00014 -0.00014 1.88085 A2 1.53319 0.00000 0.00000 -0.00037 -0.00037 1.53282 A3 1.79125 0.00000 0.00000 -0.00002 -0.00002 1.79123 A4 2.30103 0.00000 0.00000 0.00018 0.00018 2.30121 A5 1.90597 0.00000 0.00000 0.00002 0.00002 1.90600 A6 1.94088 0.00000 0.00000 0.00011 0.00011 1.94099 A7 1.71071 0.00000 0.00000 0.00023 0.00023 1.71094 A8 1.69748 0.00000 0.00000 -0.00043 -0.00043 1.69705 A9 1.66912 0.00000 0.00000 -0.00018 -0.00018 1.66894 A10 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A11 2.10635 0.00000 0.00000 0.00003 0.00003 2.10638 A12 2.09756 0.00000 0.00000 0.00010 0.00010 2.09767 A13 1.71094 0.00000 0.00000 -0.00003 -0.00003 1.71091 A14 1.69676 0.00001 0.00000 0.00041 0.00041 1.69717 A15 1.66894 0.00000 0.00000 0.00013 0.00013 1.66907 A16 2.00373 0.00000 0.00000 -0.00006 -0.00006 2.00367 A17 2.10639 0.00000 0.00000 -0.00006 -0.00006 2.10634 A18 2.09772 0.00000 0.00000 -0.00009 -0.00009 2.09764 A19 1.88081 0.00000 0.00000 0.00012 0.00012 1.88093 A20 2.30129 0.00000 0.00000 -0.00015 -0.00015 2.30115 A21 1.90601 0.00000 0.00000 -0.00004 -0.00004 1.90596 A22 1.53263 0.00000 0.00000 0.00031 0.00031 1.53295 A23 1.79127 0.00000 0.00000 0.00003 0.00003 1.79130 A24 1.94101 0.00000 0.00000 -0.00008 -0.00008 1.94093 A25 1.88384 0.00000 0.00000 -0.00009 -0.00009 1.88375 A26 1.91811 0.00001 0.00000 0.00011 0.00011 1.91822 A27 1.96900 -0.00002 0.00000 -0.00019 -0.00019 1.96881 A28 1.84586 0.00000 0.00000 0.00010 0.00010 1.84596 A29 1.91218 0.00001 0.00000 0.00016 0.00016 1.91234 A30 1.93019 0.00000 0.00000 -0.00007 -0.00007 1.93012 A31 1.96872 0.00002 0.00000 0.00020 0.00020 1.96892 A32 1.88373 -0.00001 0.00000 0.00003 0.00003 1.88376 A33 1.91828 0.00000 0.00000 -0.00010 -0.00010 1.91819 A34 1.91220 0.00000 0.00000 0.00013 0.00013 1.91233 A35 1.93028 -0.00001 0.00000 -0.00022 -0.00022 1.93006 A36 1.84600 0.00000 0.00000 -0.00006 -0.00006 1.84594 A37 1.87729 0.00001 0.00000 0.00078 0.00078 1.87807 A38 2.14635 0.00000 0.00000 0.00057 0.00057 2.14692 A39 0.92306 0.00000 0.00000 0.00039 0.00039 0.92345 A40 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 A41 1.58213 -0.00001 0.00000 0.00000 0.00000 1.58212 A42 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A43 1.52709 0.00000 0.00000 -0.00017 -0.00017 1.52692 A44 1.86179 0.00000 0.00000 -0.00001 -0.00001 1.86179 A45 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A46 1.89789 0.00000 0.00000 0.00000 0.00000 1.89789 A47 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A48 1.89789 0.00000 0.00000 -0.00004 -0.00004 1.89786 A49 2.02280 0.00000 0.00000 0.00003 0.00003 2.02283 A50 1.81232 0.00000 0.00000 -0.00012 -0.00012 1.81220 A51 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11454 A52 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05850 A53 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A54 2.05847 0.00000 0.00000 0.00003 0.00003 2.05849 A55 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A56 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 D1 3.13463 0.00000 0.00000 0.00006 0.00006 3.13469 D2 1.10269 0.00000 0.00000 0.00009 0.00009 1.10277 D3 -1.01710 0.00000 0.00000 0.00010 0.00010 -1.01700 D4 -0.81778 0.00000 0.00000 0.00008 0.00008 -0.81771 D5 -2.84972 0.00000 0.00000 0.00010 0.00010 -2.84962 D6 1.31368 0.00000 0.00000 0.00011 0.00011 1.31379 D7 1.12396 0.00000 0.00000 0.00010 0.00010 1.12406 D8 -0.90798 0.00000 0.00000 0.00012 0.00012 -0.90785 D9 -3.02777 0.00000 0.00000 0.00014 0.00014 -3.02763 D10 0.00024 0.00000 0.00000 -0.00011 -0.00011 0.00013 D11 1.80638 0.00000 0.00000 0.00038 0.00038 1.80677 D12 -1.93322 0.00000 0.00000 -0.00018 -0.00018 -1.93340 D13 -1.80673 0.00000 0.00000 0.00046 0.00046 -1.80628 D14 -0.00059 0.00000 0.00000 0.00095 0.00095 0.00036 D15 2.54299 0.00000 0.00000 0.00039 0.00039 2.54337 D16 1.93375 -0.00001 0.00000 -0.00020 -0.00020 1.93356 D17 -2.54329 0.00000 0.00000 0.00030 0.00030 -2.54299 D18 0.00029 0.00000 0.00000 -0.00027 -0.00027 0.00002 D19 0.42767 0.00000 0.00000 0.00007 0.00007 0.42774 D20 1.95621 0.00000 0.00000 -0.00011 -0.00011 1.95610 D21 -1.56482 0.00000 0.00000 0.00023 0.00023 -1.56459 D22 -0.03628 0.00000 0.00000 0.00005 0.00005 -0.03623 D23 2.04409 0.00000 0.00000 -0.00032 -0.00032 2.04377 D24 -2.71056 0.00000 0.00000 -0.00049 -0.00049 -2.71105 D25 -1.17300 0.00000 0.00000 -0.00037 -0.00037 -1.17338 D26 2.99518 0.00000 0.00000 -0.00069 -0.00069 2.99450 D27 0.98989 0.00000 0.00000 -0.00059 -0.00059 0.98930 D28 -2.95919 0.00000 0.00000 -0.00042 -0.00043 -2.95961 D29 1.20900 0.00000 0.00000 -0.00074 -0.00074 1.20826 D30 -0.79629 0.00000 0.00000 -0.00064 -0.00064 -0.79693 D31 0.58748 0.00000 0.00000 -0.00082 -0.00082 0.58666 D32 -1.52752 0.00000 0.00000 -0.00114 -0.00114 -1.52865 D33 2.75038 0.00000 0.00000 -0.00104 -0.00104 2.74934 D34 1.16014 0.00000 0.00000 -0.00019 -0.00019 1.15995 D35 -1.80794 0.00000 0.00000 -0.00028 -0.00028 -1.80822 D36 2.95428 0.00000 0.00000 -0.00002 -0.00002 2.95426 D37 -0.01381 0.00000 0.00000 -0.00011 -0.00011 -0.01392 D38 -0.61634 0.00000 0.00000 0.00040 0.00040 -0.61594 D39 2.69876 0.00000 0.00000 0.00031 0.00031 2.69907 D40 -3.13501 0.00000 0.00000 0.00007 0.00007 -3.13494 D41 0.81738 0.00000 0.00000 0.00007 0.00007 0.81745 D42 -1.12437 0.00000 0.00000 0.00008 0.00008 -1.12429 D43 -1.10311 0.00000 0.00000 0.00009 0.00009 -1.10302 D44 2.84928 0.00000 0.00000 0.00009 0.00009 2.84937 D45 0.90753 0.00000 0.00000 0.00010 0.00010 0.90763 D46 1.01666 0.00000 0.00000 0.00010 0.00010 1.01677 D47 -1.31413 0.00000 0.00000 0.00011 0.00011 -1.31402 D48 3.02730 0.00000 0.00000 0.00012 0.00012 3.02742 D49 -2.99434 0.00000 0.00000 -0.00033 -0.00033 -2.99467 D50 -0.98924 0.00000 0.00000 -0.00020 -0.00020 -0.98945 D51 1.17362 0.00000 0.00000 -0.00035 -0.00035 1.17327 D52 -1.20825 0.00000 0.00000 -0.00017 -0.00017 -1.20842 D53 0.79685 0.00000 0.00000 -0.00004 -0.00004 0.79680 D54 2.95971 0.00000 0.00000 -0.00019 -0.00019 2.95952 D55 1.52897 0.00000 0.00000 -0.00071 -0.00071 1.52827 D56 -2.74911 0.00000 0.00000 -0.00058 -0.00058 -2.74969 D57 -0.58625 0.00000 0.00000 -0.00073 -0.00073 -0.58698 D58 1.80840 0.00000 0.00000 -0.00025 -0.00025 1.80814 D59 -1.15978 0.00000 0.00000 -0.00024 -0.00024 -1.16002 D60 0.01410 0.00000 0.00000 -0.00029 -0.00029 0.01381 D61 -2.95408 0.00000 0.00000 -0.00027 -0.00027 -2.95435 D62 -2.69923 0.00000 0.00000 0.00029 0.00029 -2.69894 D63 0.61578 0.00000 0.00000 0.00030 0.00030 0.61608 D64 0.03581 0.00000 0.00000 0.00038 0.00038 0.03619 D65 -1.95649 0.00001 0.00000 0.00024 0.00024 -1.95625 D66 2.71084 0.00000 0.00000 -0.00009 -0.00009 2.71075 D67 -0.00074 0.00000 0.00000 0.00093 0.00093 0.00020 D68 2.09799 0.00000 0.00000 0.00120 0.00120 2.09919 D69 -2.15700 0.00000 0.00000 0.00108 0.00108 -2.15593 D70 -2.09978 0.00001 0.00000 0.00106 0.00106 -2.09872 D71 -0.00105 0.00001 0.00000 0.00132 0.00132 0.00028 D72 2.02714 0.00000 0.00000 0.00120 0.00120 2.02835 D73 2.15545 0.00000 0.00000 0.00088 0.00088 2.15634 D74 -2.02901 0.00000 0.00000 0.00115 0.00115 -2.02785 D75 -0.00082 0.00000 0.00000 0.00103 0.00103 0.00021 D76 -0.73148 0.00000 0.00000 0.00005 0.00005 -0.73143 D77 -1.72100 -0.00001 0.00000 -0.00083 -0.00083 -1.72183 D78 1.45362 0.00001 0.00000 0.00008 0.00008 1.45371 D79 0.46410 0.00001 0.00000 -0.00080 -0.00080 0.46330 D80 -2.76065 0.00001 0.00000 0.00009 0.00009 -2.76055 D81 2.53302 0.00000 0.00000 -0.00079 -0.00079 2.53223 D82 0.04195 0.00000 0.00000 -0.00022 -0.00022 0.04173 D83 -1.83238 0.00000 0.00000 -0.00021 -0.00021 -1.83259 D84 2.10937 0.00000 0.00000 -0.00006 -0.00006 2.10932 D85 0.23504 0.00000 0.00000 -0.00005 -0.00005 0.23500 D86 1.20822 0.00001 0.00000 0.00100 0.00100 1.20922 D87 -0.32264 0.00000 0.00000 0.00007 0.00007 -0.32257 D88 -0.05694 0.00000 0.00000 -0.00034 -0.00034 -0.05727 D89 -2.08538 0.00000 0.00000 -0.00033 -0.00033 -2.08571 D90 1.98712 0.00000 0.00000 -0.00038 -0.00038 1.98673 D91 0.05711 0.00000 0.00000 0.00018 0.00018 0.05729 D92 2.08554 0.00000 0.00000 0.00019 0.00019 2.08573 D93 -1.98694 0.00000 0.00000 0.00020 0.00020 -1.98674 D94 1.62608 0.00000 0.00000 0.00012 0.00012 1.62621 D95 -2.62867 0.00000 0.00000 0.00013 0.00013 -2.62854 D96 -0.41797 0.00000 0.00000 0.00014 0.00014 -0.41783 D97 -1.56421 0.00000 0.00000 -0.00013 -0.00013 -1.56435 D98 0.45667 0.00000 0.00000 -0.00016 -0.00016 0.45651 D99 2.58783 0.00000 0.00000 -0.00018 -0.00018 2.58766 D100 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D101 2.96999 0.00000 0.00000 -0.00001 -0.00001 2.96998 D102 -2.96991 0.00000 0.00000 -0.00008 -0.00008 -2.96999 D103 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-3.214397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1441 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,16) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5075 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1449 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(3,20) 1.3906 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(4,15) 1.4124 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R16 R(9,12) 1.541 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R19 R(14,16) 2.3986 -DE/DX = 0.0 ! ! R20 R(14,19) 2.2717 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4524 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4523 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0976 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0854 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4063 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7726 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.8452 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.6311 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8393 -DE/DX = 0.0 ! ! A5 A(4,1,16) 109.2042 -DE/DX = 0.0 ! ! A6 A(5,1,16) 111.2044 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.0165 -DE/DX = 0.0 ! ! A8 A(1,2,12) 97.2585 -DE/DX = 0.0 ! ! A9 A(1,2,22) 95.6336 -DE/DX = 0.0 ! ! A10 A(8,2,12) 114.8014 -DE/DX = 0.0 ! ! A11 A(8,2,22) 120.6848 -DE/DX = 0.0 ! ! A12 A(12,2,22) 120.1816 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.0294 -DE/DX = 0.0 ! ! A14 A(4,3,9) 97.2172 -DE/DX = 0.0 ! ! A15 A(4,3,20) 95.6233 -DE/DX = 0.0 ! ! A16 A(7,3,9) 114.8054 -DE/DX = 0.0 ! ! A17 A(7,3,20) 120.6874 -DE/DX = 0.0 ! ! A18 A(9,3,20) 120.1907 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.7624 -DE/DX = 0.0 ! ! A20 A(1,4,6) 131.8544 -DE/DX = 0.0 ! ! A21 A(1,4,15) 109.2061 -DE/DX = 0.0 ! ! A22 A(3,4,6) 87.8134 -DE/DX = 0.0 ! ! A23 A(3,4,15) 102.6323 -DE/DX = 0.0 ! ! A24 A(6,4,15) 111.2119 -DE/DX = 0.0 ! ! A25 A(3,9,10) 107.9359 -DE/DX = 0.0 ! ! A26 A(3,9,11) 109.8999 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.8152 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.7598 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.5601 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.5919 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.7991 -DE/DX = 0.0 ! ! A32 A(2,12,13) 107.9295 -DE/DX = 0.0 ! ! A33 A(2,12,14) 109.9096 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.5612 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.5968 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.7678 -DE/DX = 0.0 ! ! A37 A(12,14,16) 107.5608 -DE/DX = 0.0 ! ! A38 A(12,14,19) 122.9769 -DE/DX = 0.0 ! ! A39 A(16,14,19) 52.8873 -DE/DX = 0.0 ! ! A40 A(4,15,17) 107.4016 -DE/DX = 0.0 ! ! A41 A(1,16,14) 90.6491 -DE/DX = 0.0 ! ! A42 A(1,16,17) 107.4028 -DE/DX = 0.0 ! ! A43 A(14,16,17) 87.4955 -DE/DX = 0.0 ! ! A44 A(15,17,16) 106.6728 -DE/DX = 0.0 ! ! A45 A(15,17,18) 108.2052 -DE/DX = 0.0 ! ! A46 A(15,17,19) 108.7412 -DE/DX = 0.0 ! ! A47 A(16,17,18) 108.2062 -DE/DX = 0.0 ! ! A48 A(16,17,19) 108.7414 -DE/DX = 0.0 ! ! A49 A(18,17,19) 115.8978 -DE/DX = 0.0 ! ! A50 A(14,19,17) 103.8385 -DE/DX = 0.0 ! ! A51 A(3,20,21) 121.1544 -DE/DX = 0.0 ! ! A52 A(3,20,22) 117.9436 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.1478 -DE/DX = 0.0 ! ! A54 A(2,22,20) 117.9415 -DE/DX = 0.0 ! ! A55 A(2,22,23) 121.1548 -DE/DX = 0.0 ! ! A56 A(20,22,23) 120.1487 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.6009 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 63.1793 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -58.2756 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -46.8554 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -163.277 -DE/DX = 0.0 ! ! D6 D(5,1,2,22) 75.2681 -DE/DX = 0.0 ! ! D7 D(16,1,2,8) 64.3983 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -52.0233 -DE/DX = 0.0 ! ! D9 D(16,1,2,22) -173.4782 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0139 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.4982 -DE/DX = 0.0 ! ! D12 D(2,1,4,15) -110.7654 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.5183 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.034 -DE/DX = 0.0 ! ! D15 D(5,1,4,15) 145.7025 -DE/DX = 0.0 ! ! D16 D(16,1,4,3) 110.7959 -DE/DX = 0.0 ! ! D17 D(16,1,4,6) -145.7198 -DE/DX = 0.0 ! ! D18 D(16,1,4,15) 0.0167 -DE/DX = 0.0 ! ! D19 D(2,1,16,14) 24.5035 -DE/DX = 0.0 ! ! D20 D(2,1,16,17) 112.0824 -DE/DX = 0.0 ! ! D21 D(4,1,16,14) -89.6574 -DE/DX = 0.0 ! ! D22 D(4,1,16,17) -2.0785 -DE/DX = 0.0 ! ! D23 D(5,1,16,14) 117.1178 -DE/DX = 0.0 ! ! D24 D(5,1,16,17) -155.3034 -DE/DX = 0.0 ! ! D25 D(1,2,12,9) -67.2082 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 171.6114 -DE/DX = 0.0 ! ! D27 D(1,2,12,14) 56.7166 -DE/DX = 0.0 ! ! D28 D(8,2,12,9) -169.5489 -DE/DX = 0.0 ! ! D29 D(8,2,12,13) 69.2707 -DE/DX = 0.0 ! ! D30 D(8,2,12,14) -45.6241 -DE/DX = 0.0 ! ! D31 D(22,2,12,9) 33.6601 -DE/DX = 0.0 ! ! D32 D(22,2,12,13) -87.5202 -DE/DX = 0.0 ! ! D33 D(22,2,12,14) 157.5849 -DE/DX = 0.0 ! ! D34 D(1,2,22,20) 66.4713 -DE/DX = 0.0 ! ! D35 D(1,2,22,23) -103.5875 -DE/DX = 0.0 ! ! D36 D(8,2,22,20) 169.2675 -DE/DX = 0.0 ! ! D37 D(8,2,22,23) -0.7913 -DE/DX = 0.0 ! ! D38 D(12,2,22,20) -35.3137 -DE/DX = 0.0 ! ! D39 D(12,2,22,23) 154.6275 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) -179.623 -DE/DX = 0.0 ! ! D41 D(7,3,4,6) 46.8323 -DE/DX = 0.0 ! ! D42 D(7,3,4,15) -64.4219 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -63.2036 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 163.2518 -DE/DX = 0.0 ! ! D45 D(9,3,4,15) 51.9976 -DE/DX = 0.0 ! ! D46 D(20,3,4,1) 58.2506 -DE/DX = 0.0 ! ! D47 D(20,3,4,6) -75.2941 -DE/DX = 0.0 ! ! D48 D(20,3,4,15) 173.4517 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) -171.5632 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) -56.6794 -DE/DX = 0.0 ! ! D51 D(4,3,9,12) 67.2433 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -69.2277 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 45.6561 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 169.5788 -DE/DX = 0.0 ! ! D55 D(20,3,9,10) 87.6038 -DE/DX = 0.0 ! ! D56 D(20,3,9,11) -157.5124 -DE/DX = 0.0 ! ! D57 D(20,3,9,12) -33.5897 -DE/DX = 0.0 ! ! D58 D(4,3,20,21) 103.6135 -DE/DX = 0.0 ! ! D59 D(4,3,20,22) -66.4507 -DE/DX = 0.0 ! ! D60 D(7,3,20,21) 0.8078 -DE/DX = 0.0 ! ! D61 D(7,3,20,22) -169.2564 -DE/DX = 0.0 ! ! D62 D(9,3,20,21) -154.6544 -DE/DX = 0.0 ! ! D63 D(9,3,20,22) 35.2813 -DE/DX = 0.0 ! ! D64 D(1,4,15,17) 2.052 -DE/DX = 0.0 ! ! D65 D(3,4,15,17) -112.0987 -DE/DX = 0.0 ! ! D66 D(6,4,15,17) 155.3197 -DE/DX = 0.0 ! ! D67 D(3,9,12,2) -0.0422 -DE/DX = 0.0 ! ! D68 D(3,9,12,13) 120.2061 -DE/DX = 0.0 ! ! D69 D(3,9,12,14) -123.5873 -DE/DX = 0.0 ! ! D70 D(10,9,12,2) -120.3083 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.06 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.1466 -DE/DX = 0.0 ! ! D73 D(11,9,12,2) 123.4983 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.2535 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0468 -DE/DX = 0.0 ! ! D76 D(2,12,14,16) -41.9107 -DE/DX = 0.0 ! ! D77 D(2,12,14,19) -98.606 -DE/DX = 0.0 ! ! D78 D(9,12,14,16) 83.2864 -DE/DX = 0.0 ! ! D79 D(9,12,14,19) 26.591 -DE/DX = 0.0 ! ! D80 D(13,12,14,16) -158.1733 -DE/DX = 0.0 ! ! D81 D(13,12,14,19) 145.1313 -DE/DX = 0.0 ! ! D82 D(12,14,16,1) 2.4037 -DE/DX = 0.0 ! ! D83 D(12,14,16,17) -104.9877 -DE/DX = 0.0 ! ! D84 D(19,14,16,1) 120.8583 -DE/DX = 0.0 ! ! D85 D(19,14,16,17) 13.4669 -DE/DX = 0.0 ! ! D86 D(12,14,19,17) 69.2262 -DE/DX = 0.0 ! ! D87 D(16,14,19,17) -18.486 -DE/DX = 0.0 ! ! D88 D(4,15,17,16) -3.2623 -DE/DX = 0.0 ! ! D89 D(4,15,17,18) -119.4834 -DE/DX = 0.0 ! ! D90 D(4,15,17,19) 113.8535 -DE/DX = 0.0 ! ! D91 D(1,16,17,15) 3.2723 -DE/DX = 0.0 ! ! D92 D(1,16,17,18) 119.4927 -DE/DX = 0.0 ! ! D93 D(1,16,17,19) -113.8434 -DE/DX = 0.0 ! ! D94 D(14,16,17,15) 93.1677 -DE/DX = 0.0 ! ! D95 D(14,16,17,18) -150.6119 -DE/DX = 0.0 ! ! D96 D(14,16,17,19) -23.9479 -DE/DX = 0.0 ! ! D97 D(15,17,19,14) -89.6229 -DE/DX = 0.0 ! ! D98 D(16,17,19,14) 26.1654 -DE/DX = 0.0 ! ! D99 D(18,17,19,14) 148.272 -DE/DX = 0.0 ! ! D100 D(3,20,22,2) 0.0049 -DE/DX = 0.0 ! ! D101 D(3,20,22,23) 170.1677 -DE/DX = 0.0 ! ! D102 D(21,20,22,2) -170.1632 -DE/DX = 0.0 ! ! D103 D(21,20,22,23) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155366 0.247775 -0.004145 2 6 0 1.873538 -0.420363 1.090588 3 6 0 1.892043 2.289190 1.097037 4 6 0 0.164408 1.648582 -0.000840 5 1 0 0.410368 -0.468132 -0.762253 6 1 0 0.429034 2.364891 -0.755214 7 1 0 1.739757 3.364276 1.006698 8 1 0 1.706822 -1.492889 0.995263 9 6 0 1.497507 1.704314 2.429133 10 1 0 2.218651 2.069641 3.189976 11 1 0 0.508729 2.099976 2.737001 12 6 0 1.487504 0.163373 2.425755 13 1 0 2.204613 -0.214640 3.184211 14 1 0 0.493957 -0.220852 2.732712 15 8 0 -0.901125 2.118205 0.798442 16 8 0 -0.916421 -0.211779 0.792653 17 6 0 -1.572591 0.956160 1.353598 18 1 0 -2.614623 0.963866 1.006988 19 1 0 -1.429361 0.952512 2.441758 20 6 0 2.816424 1.633156 0.291428 21 1 0 3.414388 2.175931 -0.433708 22 6 0 2.806884 0.226857 0.288098 23 1 0 3.397437 -0.320549 -0.439613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144054 0.000000 3 C 2.897590 2.709625 0.000000 4 C 1.400840 2.897046 2.144863 0.000000 5 H 1.073442 2.361392 3.640762 2.262901 0.000000 6 H 2.263003 3.640223 2.361559 1.073408 2.833094 7 H 3.639324 3.787932 1.089570 2.537807 4.425360 8 H 2.536877 1.089584 3.787980 3.638695 2.412423 9 C 3.137465 2.539164 1.507388 2.772188 4.010777 10 H 4.216485 3.275157 2.129617 3.818182 5.032921 11 H 3.327070 3.305373 2.153798 2.796085 4.341616 12 C 2.772387 1.507462 2.539339 3.137642 3.423802 13 H 3.818226 2.129598 3.274623 4.216465 4.342597 14 H 2.797255 2.153978 3.306114 3.328016 3.504698 15 O 2.293213 3.772059 2.814282 1.412359 3.293162 16 O 1.412375 2.813565 3.772926 2.293199 2.060053 17 C 2.308919 3.720188 3.721087 2.308921 3.230721 18 H 3.034471 4.697518 4.698365 3.034397 3.785684 19 H 2.998408 3.823557 3.824488 2.998483 3.958348 20 C 3.014610 2.396796 1.390635 2.668117 3.363742 21 H 3.810976 3.382076 2.161838 3.320820 4.015364 22 C 2.667657 1.390690 2.396776 3.014543 2.707312 23 H 3.320189 2.161885 3.382048 3.810837 3.008066 6 7 8 9 10 6 H 0.000000 7 H 2.412695 0.000000 8 H 4.424860 4.857291 0.000000 9 C 3.423165 2.199427 3.510257 0.000000 10 H 4.342168 2.583046 4.215490 1.110133 0.000000 11 H 3.503155 2.471404 4.168664 1.108609 1.769164 12 C 4.010686 3.510433 2.199457 1.540977 2.180016 13 H 5.032467 4.215008 2.583256 2.180029 2.284331 14 H 4.342339 4.169447 2.471406 2.192154 2.903450 15 O 2.060102 2.927511 4.458713 2.929828 3.931259 16 O 3.293231 4.459738 2.926380 3.489487 4.558586 17 C 3.230807 4.109868 4.108625 3.337965 4.357252 18 H 3.785773 4.972182 4.970983 4.413657 5.417445 19 H 3.958419 4.233121 4.231782 3.021907 3.887904 20 C 2.707494 2.160463 3.390982 2.512844 2.991560 21 H 3.008556 2.508251 4.291618 3.477458 3.817352 22 C 3.363608 3.390950 2.160497 2.912280 3.487516 23 H 4.015297 4.291580 2.508272 3.992432 4.502940 11 12 13 14 15 11 H 0.000000 12 C 2.192101 0.000000 13 H 2.904043 1.110132 0.000000 14 H 2.320879 1.108597 1.769247 0.000000 15 O 2.397088 3.489278 4.558471 3.340485 0.000000 16 O 3.340022 2.930293 3.931972 2.398556 2.330041 17 C 2.748456 3.337996 4.357658 2.749169 1.452383 18 H 3.746867 4.413744 5.417952 3.747659 2.076551 19 H 2.271570 3.021771 3.888347 2.271693 2.082874 20 C 3.394732 2.912326 3.486668 3.845915 3.783187 21 H 4.301398 3.992468 4.501968 4.929473 4.488338 22 C 3.845415 2.512842 2.990839 3.395028 4.193683 23 H 4.928941 3.477407 3.816562 4.301602 5.094893 16 17 18 19 20 16 O 0.000000 17 C 1.452342 0.000000 18 H 2.076528 1.098193 0.000000 19 H 2.082841 1.097552 1.861059 0.000000 20 C 4.193941 4.566178 5.518717 4.807690 0.000000 21 H 5.095196 5.436200 6.316144 5.764284 1.085352 22 C 3.782853 4.565849 5.518399 4.807349 1.406335 23 H 4.487726 5.435695 6.315635 5.763763 2.165402 21 22 23 21 H 0.000000 22 C 2.165399 0.000000 23 H 2.496545 1.085343 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 0.628272 0.700737 -0.995899 2 6 0 -1.093594 1.354804 0.101525 3 6 0 -1.094717 -1.354820 0.100470 4 6 0 0.628216 -0.700103 -0.996475 5 1 0 0.368298 1.417090 -1.751894 6 1 0 0.367806 -1.416003 -1.752701 7 1 0 -0.935584 -2.428652 0.007075 8 1 0 -0.933808 2.428638 0.009092 9 6 0 -0.703262 -0.771116 1.433988 10 1 0 -1.421662 -1.143168 2.194170 11 1 0 0.288189 -1.161277 1.740273 12 6 0 -0.703145 0.769861 1.434879 13 1 0 -1.422278 1.141163 2.194731 14 1 0 0.288074 1.159600 1.742412 15 8 0 1.697145 -1.165092 -0.199021 16 8 0 1.697494 1.164948 -0.198356 17 6 0 2.361427 -0.000306 0.359026 18 1 0 3.403310 -0.000368 0.011885 19 1 0 2.218729 -0.000591 1.447263 20 6 0 -2.023695 -0.702500 -0.702863 21 1 0 -2.618535 -1.247089 -1.429209 22 6 0 -2.023177 0.703835 -0.702299 23 1 0 -2.617599 1.249455 -1.428199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0977981 1.0231759 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15321 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 1 1 C 1S 0.29182 0.07913 -0.15749 0.36405 -0.22069 2 1PX 0.13048 -0.09779 -0.11557 -0.00274 -0.01700 3 1PY -0.07011 -0.01762 -0.11099 -0.07824 0.04156 4 1PZ 0.10474 -0.00691 -0.08468 -0.04917 0.00417 5 2 C 1S 0.07569 0.34945 -0.04560 -0.01399 0.04269 6 1PX 0.01826 -0.03892 -0.01517 -0.02017 -0.12732 7 1PY -0.02593 -0.10880 -0.00250 0.00175 -0.03207 8 1PZ 0.00109 0.00645 0.00277 -0.13297 -0.13716 9 3 C 1S 0.07565 0.34944 0.04555 -0.01436 0.04479 10 1PX 0.01825 -0.03881 0.01516 -0.02022 -0.12748 11 1PY 0.02591 0.10884 -0.00250 -0.00162 0.03220 12 1PZ 0.00112 0.00653 -0.00275 -0.13293 -0.13718 13 4 C 1S 0.29182 0.07909 0.15744 0.36396 -0.22033 14 1PX 0.13048 -0.09775 0.11555 -0.00268 -0.01719 15 1PY 0.07001 0.01766 -0.11110 0.07834 -0.04182 16 1PZ 0.10482 -0.00691 0.08465 -0.04908 0.00414 17 5 H 1S 0.07243 0.05049 -0.06545 0.16186 -0.08352 18 6 H 1S 0.07241 0.05049 0.06543 0.16178 -0.08320 19 7 H 1S 0.02717 0.11187 0.02569 0.00000 -0.00006 20 8 H 1S 0.02720 0.11187 -0.02573 0.00019 -0.00107 21 9 C 1S 0.08107 0.32369 0.02502 -0.30793 -0.28325 22 1PX 0.01142 -0.03523 0.00482 -0.00649 -0.03100 23 1PY 0.01308 0.05002 -0.01501 -0.05617 -0.05041 24 1PZ -0.02365 -0.07929 -0.01048 -0.03811 -0.04086 25 10 H 1S 0.02514 0.12581 0.00898 -0.14072 -0.12393 26 11 H 1S 0.04719 0.11257 0.02053 -0.14376 -0.13409 27 12 C 1S 0.08105 0.32367 -0.02499 -0.30777 -0.28426 28 1PX 0.01141 -0.03522 -0.00481 -0.00649 -0.03085 29 1PY -0.01307 -0.04994 -0.01503 0.05631 0.04986 30 1PZ -0.02367 -0.07936 0.01047 -0.03810 -0.04044 31 13 H 1S 0.02514 0.12583 -0.00896 -0.14063 -0.12438 32 14 H 1S 0.04715 0.11255 -0.02048 -0.14370 -0.13455 33 15 O 1S 0.47132 -0.14685 0.62426 -0.04703 0.05179 34 1PX -0.05738 -0.03530 -0.05465 -0.16517 0.14855 35 1PY 0.21082 -0.05205 0.08859 -0.04771 0.05363 36 1PZ -0.03217 -0.00508 -0.03463 -0.15670 0.10284 37 16 O 1S 0.47130 -0.14690 -0.62422 -0.04718 0.05216 38 1PX -0.05744 -0.03529 0.05469 -0.16523 0.14878 39 1PY -0.21079 0.05207 0.08857 0.04789 -0.05383 40 1PZ -0.03227 -0.00507 0.03466 -0.15668 0.10293 41 17 C 1S 0.33186 -0.11908 -0.00001 -0.34966 0.29613 42 1PX -0.15157 0.02325 -0.00003 -0.02437 0.03452 43 1PY 0.00006 -0.00003 -0.25060 -0.00003 0.00014 44 1PZ -0.11791 0.04120 -0.00007 -0.04427 0.00186 45 18 H 1S 0.10120 -0.04738 0.00000 -0.15744 0.14576 46 19 H 1S 0.10828 -0.02764 0.00000 -0.18250 0.12002 47 20 C 1S 0.05035 0.35476 0.01500 0.14069 0.38523 48 1PX 0.02395 0.08930 0.00890 0.01436 -0.01150 49 1PY 0.00884 0.06364 -0.01133 0.03200 0.09466 50 1PZ 0.01353 0.07425 0.00400 -0.03795 -0.02288 51 21 H 1S 0.01264 0.10626 0.00632 0.06565 0.16480 52 22 C 1S 0.05036 0.35476 -0.01504 0.14087 0.38411 53 1PX 0.02395 0.08926 -0.00892 0.01442 -0.01194 54 1PY -0.00887 -0.06376 -0.01132 -0.03186 -0.09543 55 1PZ 0.01352 0.07419 -0.00401 -0.03794 -0.02325 56 23 H 1S 0.01265 0.10626 -0.00634 0.06573 0.16428 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.08190 0.26143 -0.33690 0.09355 -0.04208 2 1PX -0.05066 -0.11500 -0.02723 0.02456 -0.06288 3 1PY 0.05915 -0.21534 -0.22906 0.06330 0.08137 4 1PZ 0.00125 -0.11234 0.03608 0.00897 0.03029 5 2 C 1S 0.45403 -0.02358 0.05742 -0.06514 0.36563 6 1PX -0.03410 0.04074 -0.02496 0.17612 0.02628 7 1PY 0.01879 -0.00083 -0.00333 0.00850 0.13716 8 1PZ 0.00180 -0.01773 0.11102 0.23805 -0.01580 9 3 C 1S -0.45386 -0.02351 -0.05774 0.06510 0.36558 10 1PX 0.03351 0.04073 0.02483 -0.17619 0.02619 11 1PY 0.01888 0.00078 -0.00310 0.00880 -0.13715 12 1PZ -0.00230 -0.01766 -0.11097 -0.23803 -0.01605 13 4 C 1S -0.08314 0.26145 0.33703 -0.09348 -0.04183 14 1PX 0.05051 -0.11496 0.02721 -0.02445 -0.06281 15 1PY 0.05889 0.21542 -0.22896 0.06342 -0.08155 16 1PZ -0.00113 -0.11218 -0.03627 -0.00897 0.03016 17 5 H 1S 0.07160 0.10568 -0.25178 0.05399 0.01542 18 6 H 1S -0.07210 0.10569 0.25183 -0.05400 0.01565 19 7 H 1S -0.21779 -0.00840 -0.01293 0.01915 0.25248 20 8 H 1S 0.21778 -0.00845 0.01268 -0.01916 0.25250 21 9 C 1S -0.23504 -0.02628 -0.17087 -0.31600 -0.15485 22 1PX 0.02799 0.02640 0.01192 -0.02754 -0.03891 23 1PY 0.13923 -0.00035 0.09401 0.17138 -0.15137 24 1PZ 0.07889 -0.00225 -0.00713 -0.03214 -0.19144 25 10 H 1S -0.11122 -0.02191 -0.10076 -0.17609 -0.10286 26 11 H 1S -0.10623 0.00703 -0.09152 -0.19323 -0.08800 27 12 C 1S 0.23398 -0.02640 0.17101 0.31608 -0.15469 28 1PX -0.02803 0.02641 -0.01190 0.02754 -0.03879 29 1PY 0.13947 0.00028 0.09388 0.17128 0.15167 30 1PZ -0.07892 -0.00223 0.00734 0.03239 -0.19128 31 13 H 1S 0.11076 -0.02198 0.10084 0.17612 -0.10272 32 14 H 1S 0.10573 0.00697 0.09158 0.19327 -0.08794 33 15 O 1S 0.09104 -0.37411 -0.10983 0.04675 0.03741 34 1PX 0.05554 0.09077 -0.28289 0.11637 0.01507 35 1PY 0.02240 0.16762 -0.06240 0.02359 -0.03610 36 1PZ 0.02430 0.07013 -0.24517 0.06968 0.03420 37 16 O 1S -0.09085 -0.37414 0.10975 -0.04683 0.03745 38 1PX -0.05471 0.09074 0.28289 -0.11636 0.01530 39 1PY 0.02213 -0.16768 -0.06267 0.02358 0.03602 40 1PZ -0.02366 0.07002 0.24502 -0.06973 0.03449 41 17 C 1S 0.00085 0.43115 -0.00002 0.00000 0.04223 42 1PX 0.00009 0.09798 0.00004 -0.00001 0.02502 43 1PY -0.06685 -0.00006 0.27617 -0.10145 0.00012 44 1PZ 0.00002 0.08083 0.00005 -0.00005 0.01775 45 18 H 1S 0.00042 0.23011 0.00000 0.00001 0.03094 46 19 H 1S 0.00037 0.23109 -0.00002 0.00000 0.02120 47 20 C 1S -0.23691 -0.07767 0.00980 0.29739 -0.19332 48 1PX -0.07872 0.02541 0.00864 0.01651 0.17501 49 1PY 0.16969 -0.01741 -0.00549 -0.19924 -0.22365 50 1PZ -0.06389 -0.01097 -0.02742 -0.01135 0.15030 51 21 H 1S -0.10873 -0.03513 0.01381 0.19243 -0.13852 52 22 C 1S 0.23851 -0.07767 -0.00961 -0.29744 -0.19338 53 1PX 0.07878 0.02543 -0.00877 -0.01668 0.17517 54 1PY 0.16918 0.01739 -0.00570 -0.19920 0.22335 55 1PZ 0.06393 -0.01097 0.02735 0.01122 0.15050 56 23 H 1S 0.10942 -0.03513 -0.01371 -0.19245 -0.13857 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64636 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.07133 0.01614 0.04092 0.03961 0.02235 2 1PX -0.05307 -0.09270 -0.14226 -0.10798 -0.25525 3 1PY 0.25482 0.06632 0.09476 0.02870 -0.17995 4 1PZ -0.25132 0.13366 -0.03153 -0.05785 -0.20398 5 2 C 1S -0.02672 -0.01455 -0.05573 0.22119 -0.00970 6 1PX 0.01840 0.11334 0.03102 0.13863 -0.00534 7 1PY 0.12928 0.12161 -0.29046 0.17467 0.02436 8 1PZ -0.03986 -0.06264 -0.01516 -0.00372 -0.08098 9 3 C 1S -0.02666 -0.01481 -0.05596 -0.22113 -0.00898 10 1PX 0.01834 0.11302 0.03104 -0.13849 -0.00550 11 1PY -0.12924 -0.12149 0.29066 0.17464 -0.02476 12 1PZ -0.03995 -0.06285 -0.01496 0.00389 -0.08065 13 4 C 1S 0.07136 0.01615 0.04090 -0.03971 0.02098 14 1PX -0.05316 -0.09268 -0.14229 0.10814 -0.25396 15 1PY -0.25464 -0.06643 -0.09472 0.02864 0.18097 16 1PZ -0.25149 0.13357 -0.03164 0.05797 -0.20206 17 5 H 1S 0.26671 0.00220 0.09418 0.08628 0.07332 18 6 H 1S 0.26672 0.00228 0.09421 -0.08643 0.07109 19 7 H 1S 0.07860 0.08640 -0.20900 -0.24491 0.01465 20 8 H 1S 0.07858 0.08664 -0.20872 0.24501 0.01401 21 9 C 1S 0.03704 -0.02624 -0.01666 0.16841 0.00831 22 1PX 0.01440 0.23283 0.02052 0.00308 0.01536 23 1PY -0.03137 -0.06325 0.14517 -0.06479 0.02057 24 1PZ 0.12957 0.02856 -0.14793 0.17457 0.08586 25 10 H 1S 0.07539 -0.08110 -0.11856 0.17287 0.03341 26 11 H 1S 0.05282 0.16728 -0.04674 0.12666 0.02175 27 12 C 1S 0.03710 -0.02636 -0.01682 -0.16833 0.00879 28 1PX 0.01442 0.23282 0.02045 -0.00291 0.01559 29 1PY 0.03125 0.06314 -0.14506 -0.06473 -0.02049 30 1PZ 0.12964 0.02852 -0.14818 -0.17462 0.08646 31 13 H 1S 0.07537 -0.08131 -0.11861 -0.17285 0.03383 32 14 H 1S 0.05294 0.16712 -0.04697 -0.12670 0.02232 33 15 O 1S 0.14363 -0.00052 0.12567 0.02627 0.15352 34 1PX 0.11169 -0.23599 -0.02286 -0.12718 0.31672 35 1PY -0.27356 -0.06632 -0.21353 -0.04248 -0.00466 36 1PZ -0.09832 0.21828 0.10822 -0.11815 0.29357 37 16 O 1S 0.14363 -0.00053 0.12566 -0.02644 0.15289 38 1PX 0.11173 -0.23585 -0.02280 0.12742 0.31881 39 1PY 0.27360 0.06621 0.21345 -0.04280 0.00345 40 1PZ -0.09819 0.21841 0.10833 0.11766 0.29463 41 17 C 1S 0.09887 0.01923 0.03061 0.00000 -0.14284 42 1PX 0.32125 -0.22110 0.05173 0.00029 -0.31597 43 1PY -0.00008 -0.00002 -0.00007 0.15657 0.00131 44 1PZ 0.05320 0.41439 0.23580 -0.00041 -0.15175 45 18 H 1S 0.23989 -0.20487 0.00453 0.00026 -0.25921 46 19 H 1S 0.07022 0.30830 0.16749 -0.00033 -0.15711 47 20 C 1S 0.01425 0.02952 -0.03573 0.23071 -0.01943 48 1PX -0.06884 -0.07045 0.19175 -0.12900 0.05216 49 1PY -0.06247 -0.03262 0.19548 -0.13114 -0.06940 50 1PZ -0.11713 -0.16568 0.15876 -0.10421 -0.04275 51 21 H 1S 0.10086 0.12001 -0.21929 0.25453 0.01359 52 22 C 1S 0.01426 0.02922 -0.03602 -0.23070 -0.01915 53 1PX -0.06881 -0.07033 0.19171 0.12879 0.05207 54 1PY 0.06263 0.03263 -0.19591 -0.13121 0.06951 55 1PZ -0.11710 -0.16555 0.15869 0.10400 -0.04314 56 23 H 1S 0.10089 0.11973 -0.21956 -0.25440 0.01404 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.19171 -0.03194 0.03622 -0.03543 -0.06849 2 1PX -0.17251 -0.05639 -0.03747 -0.02189 0.08324 3 1PY 0.11918 -0.01999 -0.06587 -0.00210 0.37836 4 1PZ -0.25223 0.04575 -0.06048 0.03212 -0.18575 5 2 C 1S -0.11594 0.02126 0.01449 -0.08574 -0.00351 6 1PX 0.01797 0.20341 0.15316 0.15822 0.00550 7 1PY -0.06140 -0.01647 0.04510 0.38782 0.01020 8 1PZ -0.04884 0.02955 0.35749 -0.06275 0.01705 9 3 C 1S 0.11595 0.02153 0.01445 0.08574 -0.00412 10 1PX -0.01818 0.20351 0.15324 -0.15781 0.00672 11 1PY -0.06119 0.01604 -0.04547 0.38780 -0.01294 12 1PZ 0.04918 0.02943 0.35749 0.06332 0.01658 13 4 C 1S -0.19180 -0.03215 0.03613 0.03497 -0.06880 14 1PX 0.17434 -0.05629 -0.03745 0.02238 0.08301 15 1PY 0.11773 0.02008 0.06597 -0.00474 -0.37820 16 1PZ 0.25375 0.04601 -0.06033 -0.03346 -0.18571 17 5 H 1S 0.31433 -0.03716 0.01943 -0.02081 0.23019 18 6 H 1S -0.31484 -0.03744 0.01928 0.02245 0.22994 19 7 H 1S 0.09263 0.02027 0.03737 -0.26616 0.01378 20 8 H 1S -0.09282 0.01992 0.03742 0.26626 0.01191 21 9 C 1S -0.07163 0.02968 -0.00610 0.03419 -0.00934 22 1PX -0.03945 0.37883 -0.19594 -0.19702 0.07194 23 1PY 0.02615 0.00873 -0.26761 0.01256 -0.07346 24 1PZ -0.10062 -0.20954 -0.22533 -0.13315 0.00926 25 10 H 1S -0.07032 -0.26069 0.04158 0.04017 -0.01862 26 11 H 1S -0.08462 0.18890 -0.10308 -0.14724 0.06289 27 12 C 1S 0.07154 0.02991 -0.00610 -0.03423 -0.00910 28 1PX 0.03897 0.37897 -0.19592 0.19744 0.07056 29 1PY 0.02613 -0.00847 0.26787 0.01296 0.07335 30 1PZ 0.10036 -0.20916 -0.22508 0.13328 0.00843 31 13 H 1S 0.07031 -0.26052 0.04176 -0.04038 -0.01835 32 14 H 1S 0.08435 0.18905 -0.10318 0.14769 0.06186 33 15 O 1S 0.08218 0.00330 0.04436 -0.01825 -0.12829 34 1PX -0.27999 0.12084 0.04542 0.06786 0.01397 35 1PY -0.12348 0.01057 -0.06055 0.07728 0.28980 36 1PZ -0.16111 -0.06699 0.07983 -0.10120 -0.06267 37 16 O 1S -0.08321 0.00324 0.04427 0.01735 -0.12849 38 1PX 0.27751 0.12114 0.04553 -0.06763 0.01439 39 1PY -0.12351 -0.01071 0.06035 0.07514 -0.29050 40 1PZ 0.15907 -0.06705 0.07991 0.10091 -0.06354 41 17 C 1S 0.00052 -0.04242 -0.00936 0.00020 0.06157 42 1PX 0.00110 0.16932 -0.03564 -0.00133 -0.35321 43 1PY 0.33310 0.00019 0.00007 -0.03270 0.00026 44 1PZ 0.00093 -0.31614 0.06650 -0.00040 -0.10007 45 18 H 1S 0.00081 0.16520 -0.04650 -0.00079 -0.20865 46 19 H 1S 0.00078 -0.24256 0.03333 -0.00003 0.00033 47 20 C 1S -0.05163 0.00167 -0.00941 0.01736 0.01881 48 1PX 0.03357 0.00236 -0.24117 0.18623 0.03729 49 1PY 0.02482 0.11428 0.27994 0.02445 0.16951 50 1PZ 0.07550 -0.12479 -0.07038 0.24731 0.07031 51 21 H 1S -0.08447 0.01858 0.02553 -0.19983 -0.10330 52 22 C 1S 0.05174 0.00190 -0.00951 -0.01724 0.01892 53 1PX -0.03377 0.00207 -0.24128 -0.18604 0.03851 54 1PY 0.02454 -0.11406 -0.27976 0.02349 -0.16977 55 1PZ -0.07502 -0.12506 -0.07046 -0.24680 0.07199 56 23 H 1S 0.08427 0.01890 0.02534 0.19910 -0.10478 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.01084 -0.07853 -0.00355 -0.01109 -0.01931 2 1PX -0.00329 -0.06739 -0.17504 0.23569 0.05459 3 1PY 0.12822 0.02955 0.03174 -0.18104 -0.01847 4 1PZ -0.04965 -0.19026 0.06389 -0.23229 -0.04639 5 2 C 1S 0.01070 -0.00471 0.01378 0.01678 0.03822 6 1PX 0.03078 -0.05495 0.08422 -0.21087 0.15275 7 1PY -0.07758 0.05133 -0.21803 -0.03146 -0.11158 8 1PZ 0.09082 0.01561 -0.06898 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0.06372 0.32972 0.35467 0.14164 0.27523 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00724 2 1PX 0.00836 3 1PY 0.00431 4 1PZ 0.00740 5 2 C 1S 0.02692 6 1PX -0.12038 7 1PY 0.00245 8 1PZ -0.17822 9 3 C 1S 0.02721 10 1PX -0.12068 11 1PY -0.00270 12 1PZ -0.17871 13 4 C 1S 0.00729 14 1PX 0.00839 15 1PY -0.00431 16 1PZ 0.00742 17 5 H 1S -0.00403 18 6 H 1S -0.00403 19 7 H 1S -0.01496 20 8 H 1S -0.01445 21 9 C 1S 0.31720 22 1PX 0.06500 23 1PY -0.18818 24 1PZ 0.08975 25 10 H 1S -0.23734 26 11 H 1S -0.30452 27 12 C 1S 0.31532 28 1PX 0.06442 29 1PY 0.18786 30 1PZ 0.08922 31 13 H 1S -0.23601 32 14 H 1S -0.30269 33 15 O 1S -0.00268 34 1PX -0.00291 35 1PY -0.00669 36 1PZ 0.01521 37 16 O 1S -0.00268 38 1PX -0.00286 39 1PY 0.00664 40 1PZ 0.01514 41 17 C 1S -0.02694 42 1PX -0.01301 43 1PY -0.00002 44 1PZ -0.03738 45 18 H 1S 0.01444 46 19 H 1S 0.07139 47 20 C 1S -0.21739 48 1PX 0.02918 49 1PY 0.17163 50 1PZ 0.06995 51 21 H 1S 0.26503 52 22 C 1S -0.21737 53 1PX 0.02921 54 1PY -0.17124 55 1PZ 0.06989 56 23 H 1S 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0.000000 0.000000 0.000000 0.000000 13 H 0.862202 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857470 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425809 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425867 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791310 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871858 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876213 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201301 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857871 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201444 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857862 Mulliken charges: 1 1 C 0.006951 2 C -0.080721 3 C -0.080864 4 C 0.006858 5 H 0.176732 6 H 0.176756 7 H 0.129825 8 H 0.129819 9 C -0.258258 10 H 0.137788 11 H 0.142567 12 C -0.258246 13 H 0.137798 14 H 0.142530 15 O -0.425809 16 O -0.425867 17 C 0.208690 18 H 0.128142 19 H 0.123787 20 C -0.201301 21 H 0.142129 22 C -0.201444 23 H 0.142138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183682 2 C 0.049097 3 C 0.048961 4 C 0.183615 9 C 0.022098 12 C 0.022082 15 O -0.425809 16 O -0.425867 17 C 0.460618 20 C -0.059172 22 C -0.059306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0682 Y= -0.0004 Z= 0.2344 Tot= 0.2441 N-N= 3.833648753072D+02 E-N=-6.904635300336D+02 KE=-3.754911243008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169907 -1.024698 2 O -1.083892 -1.115500 3 O -1.061958 -0.869021 4 O -0.971859 -0.974410 5 O -0.947497 -0.964130 6 O -0.943819 -0.982712 7 O -0.870948 -0.804204 8 O -0.805744 -0.745577 9 O -0.783580 -0.807164 10 O -0.764681 -0.793703 11 O -0.657746 -0.622427 12 O -0.646363 -0.619377 13 O -0.624522 -0.617277 14 O -0.599628 -0.643696 15 O -0.572014 -0.472076 16 O -0.570925 -0.540387 17 O -0.558006 -0.580341 18 O -0.524319 -0.499596 19 O -0.503390 -0.527379 20 O -0.500865 -0.465164 21 O -0.492313 -0.516470 22 O -0.489796 -0.350417 23 O -0.474261 -0.404827 24 O -0.463243 -0.468015 25 O -0.433056 -0.424608 26 O -0.424104 -0.433303 27 O -0.422741 -0.444417 28 O -0.392715 -0.386260 29 O -0.308196 -0.376305 30 O -0.301898 -0.301097 31 V 0.011600 -0.282779 32 V 0.014583 -0.299749 33 V 0.058984 -0.187660 34 V 0.079005 -0.152298 35 V 0.086246 -0.259060 36 V 0.109596 -0.133738 37 V 0.150531 -0.219136 38 V 0.153205 -0.229129 39 V 0.159000 -0.146446 40 V 0.166133 -0.166960 41 V 0.177841 -0.273423 42 V 0.179298 -0.222143 43 V 0.184520 -0.186226 44 V 0.185229 -0.246040 45 V 0.194131 -0.229552 46 V 0.202625 -0.265675 47 V 0.207601 -0.260452 48 V 0.208744 -0.242835 49 V 0.213923 -0.269468 50 V 0.217962 -0.266527 51 V 0.223408 -0.252213 52 V 0.230723 -0.264173 53 V 0.234485 -0.249923 54 V 0.237110 -0.260402 55 V 0.239253 -0.215192 56 V 0.239903 -0.249482 Total kinetic energy from orbitals=-3.754911243008D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FTS|RPM6|ZDO|C9H12O2|ZX2015|20-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.1553656748,0 .2477748496,-0.0041445303|C,1.873538461,-0.4203632815,1.0905881964|C,1 .8920433682,2.2891904538,1.0970370485|C,0.1644078625,1.6485817188,-0.0 008404616|H,0.4103677188,-0.4681318943,-0.7622529106|H,0.4290341745,2. 3648914741,-0.7552136187|H,1.7397567973,3.3642763819,1.0066976261|H,1. 7068219206,-1.4928892612,0.9952629427|C,1.4975066433,1.7043141331,2.42 91325744|H,2.2186509764,2.0696410568,3.1899761685|H,0.5087285422,2.099 9756435,2.7370010151|C,1.4875038684,0.1633729001,2.4257553348|H,2.2046 127064,-0.2146395633,3.1842105468|H,0.4939565488,-0.2208522414,2.73271 1562|O,-0.9011246747,2.1182045971,0.7984416243|O,-0.9164207825,-0.2117 786402,0.7926531884|C,-1.572591425,0.9561595121,1.3535979574|H,-2.6146 228029,0.9638662762,1.0069879433|H,-1.4293610166,0.9525119882,2.441758 2242|C,2.8164238128,1.6331563252,0.2914284338|H,3.4143882852,2.1759307 445,-0.4337080892|C,2.8068842137,0.2268572873,0.2880981015|H,3.3974371 57,-0.3205492704,-0.4396131377||Version=EM64W-G09RevD.01|State=1-A|HF= -0.005433|RMSD=5.988e-009|RMSF=9.790e-006|Dipole=-0.0267658,0.0000736, 0.0922353|PG=C01 [X(C9H12O2)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 14:29:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1553656748,0.2477748496,-0.0041445303 C,0,1.873538461,-0.4203632815,1.0905881964 C,0,1.8920433682,2.2891904538,1.0970370485 C,0,0.1644078625,1.6485817188,-0.0008404616 H,0,0.4103677188,-0.4681318943,-0.7622529106 H,0,0.4290341745,2.3648914741,-0.7552136187 H,0,1.7397567973,3.3642763819,1.0066976261 H,0,1.7068219206,-1.4928892612,0.9952629427 C,0,1.4975066433,1.7043141331,2.4291325744 H,0,2.2186509764,2.0696410568,3.1899761685 H,0,0.5087285422,2.0999756435,2.7370010151 C,0,1.4875038684,0.1633729001,2.4257553348 H,0,2.2046127064,-0.2146395633,3.1842105468 H,0,0.4939565488,-0.2208522414,2.732711562 O,0,-0.9011246747,2.1182045971,0.7984416243 O,0,-0.9164207825,-0.2117786402,0.7926531884 C,0,-1.572591425,0.9561595121,1.3535979574 H,0,-2.6146228029,0.9638662762,1.0069879433 H,0,-1.4293610166,0.9525119882,2.4417582242 C,0,2.8164238128,1.6331563252,0.2914284338 H,0,3.4143882852,2.1759307445,-0.4337080892 C,0,2.8068842137,0.2268572873,0.2880981015 H,0,3.397437157,-0.3205492704,-0.4396131377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1441 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1449 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.3986 calculate D2E/DX2 analytically ! ! R20 R(14,19) 2.2717 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4523 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0854 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4063 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7726 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8452 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.6311 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8393 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 109.2042 calculate D2E/DX2 analytically ! ! A6 A(5,1,16) 111.2044 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.0165 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 97.2585 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 95.6336 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 114.8014 calculate D2E/DX2 analytically ! ! A11 A(8,2,22) 120.6848 calculate D2E/DX2 analytically ! ! A12 A(12,2,22) 120.1816 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 98.0294 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 97.2172 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 95.6233 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 114.8054 calculate D2E/DX2 analytically ! ! A17 A(7,3,20) 120.6874 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 120.1907 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7624 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8544 calculate D2E/DX2 analytically ! ! A21 A(1,4,15) 109.2061 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8134 calculate D2E/DX2 analytically ! ! A23 A(3,4,15) 102.6323 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 111.2119 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 107.9359 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 109.8999 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.8152 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.7598 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.5601 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.5919 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 112.7991 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 107.9295 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 109.9096 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.5612 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.5968 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.7678 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 107.5608 calculate D2E/DX2 analytically ! ! A38 A(12,14,19) 122.9769 calculate D2E/DX2 analytically ! ! A39 A(16,14,19) 52.8873 calculate D2E/DX2 analytically ! ! A40 A(4,15,17) 107.4016 calculate D2E/DX2 analytically ! ! A41 A(1,16,14) 90.6491 calculate D2E/DX2 analytically ! ! A42 A(1,16,17) 107.4028 calculate D2E/DX2 analytically ! ! A43 A(14,16,17) 87.4955 calculate D2E/DX2 analytically ! ! A44 A(15,17,16) 106.6728 calculate D2E/DX2 analytically ! ! A45 A(15,17,18) 108.2052 calculate D2E/DX2 analytically ! ! A46 A(15,17,19) 108.7412 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 108.2062 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 108.7414 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 115.8978 calculate D2E/DX2 analytically ! ! A50 A(14,19,17) 103.8385 calculate D2E/DX2 analytically ! ! A51 A(3,20,21) 121.1544 calculate D2E/DX2 analytically ! ! A52 A(3,20,22) 117.9436 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 120.1478 calculate D2E/DX2 analytically ! ! A54 A(2,22,20) 117.9415 calculate D2E/DX2 analytically ! ! A55 A(2,22,23) 121.1548 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 120.1487 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.6009 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 63.1793 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,22) -58.2756 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -46.8554 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -163.277 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,22) 75.2681 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,8) 64.3983 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -52.0233 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,22) -173.4782 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0139 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.4982 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,15) -110.7654 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.5183 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.034 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,15) 145.7025 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,3) 110.7959 calculate D2E/DX2 analytically ! ! D17 D(16,1,4,6) -145.7198 calculate D2E/DX2 analytically ! ! D18 D(16,1,4,15) 0.0167 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,14) 24.5035 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,17) 112.0824 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,14) -89.6574 calculate D2E/DX2 analytically ! ! D22 D(4,1,16,17) -2.0785 calculate D2E/DX2 analytically ! ! D23 D(5,1,16,14) 117.1178 calculate D2E/DX2 analytically ! ! D24 D(5,1,16,17) -155.3034 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,9) -67.2082 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 171.6114 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,14) 56.7166 calculate D2E/DX2 analytically ! ! D28 D(8,2,12,9) -169.5489 calculate D2E/DX2 analytically ! ! D29 D(8,2,12,13) 69.2707 calculate D2E/DX2 analytically ! ! D30 D(8,2,12,14) -45.6241 calculate D2E/DX2 analytically ! ! D31 D(22,2,12,9) 33.6601 calculate D2E/DX2 analytically ! ! D32 D(22,2,12,13) -87.5202 calculate D2E/DX2 analytically ! ! D33 D(22,2,12,14) 157.5849 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,20) 66.4713 calculate D2E/DX2 analytically ! ! D35 D(1,2,22,23) -103.5875 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,20) 169.2675 calculate D2E/DX2 analytically ! ! D37 D(8,2,22,23) -0.7913 calculate D2E/DX2 analytically ! ! D38 D(12,2,22,20) -35.3137 calculate D2E/DX2 analytically ! ! D39 D(12,2,22,23) 154.6275 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) -179.623 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,6) 46.8323 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,15) -64.4219 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -63.2036 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 163.2518 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,15) 51.9976 calculate D2E/DX2 analytically ! ! D46 D(20,3,4,1) 58.2506 calculate D2E/DX2 analytically ! ! D47 D(20,3,4,6) -75.2941 calculate D2E/DX2 analytically ! ! D48 D(20,3,4,15) 173.4517 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,10) -171.5632 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,11) -56.6794 calculate D2E/DX2 analytically ! ! D51 D(4,3,9,12) 67.2433 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -69.2277 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 45.6561 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 169.5788 calculate D2E/DX2 analytically ! ! D55 D(20,3,9,10) 87.6038 calculate D2E/DX2 analytically ! ! D56 D(20,3,9,11) -157.5124 calculate D2E/DX2 analytically ! ! D57 D(20,3,9,12) -33.5897 calculate D2E/DX2 analytically ! ! D58 D(4,3,20,21) 103.6135 calculate D2E/DX2 analytically ! ! D59 D(4,3,20,22) -66.4507 calculate D2E/DX2 analytically ! ! D60 D(7,3,20,21) 0.8078 calculate D2E/DX2 analytically ! ! D61 D(7,3,20,22) -169.2564 calculate D2E/DX2 analytically ! ! D62 D(9,3,20,21) -154.6544 calculate D2E/DX2 analytically ! ! D63 D(9,3,20,22) 35.2813 calculate D2E/DX2 analytically ! ! D64 D(1,4,15,17) 2.052 calculate D2E/DX2 analytically ! ! D65 D(3,4,15,17) -112.0987 calculate D2E/DX2 analytically ! ! D66 D(6,4,15,17) 155.3197 calculate D2E/DX2 analytically ! ! D67 D(3,9,12,2) -0.0422 calculate D2E/DX2 analytically ! ! D68 D(3,9,12,13) 120.2061 calculate D2E/DX2 analytically ! ! D69 D(3,9,12,14) -123.5873 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,2) -120.3083 calculate D2E/DX2 analytically ! ! D71 D(10,9,12,13) -0.06 calculate D2E/DX2 analytically ! ! D72 D(10,9,12,14) 116.1466 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,2) 123.4983 calculate D2E/DX2 analytically ! ! D74 D(11,9,12,13) -116.2535 calculate D2E/DX2 analytically ! ! D75 D(11,9,12,14) -0.0468 calculate D2E/DX2 analytically ! ! D76 D(2,12,14,16) -41.9107 calculate D2E/DX2 analytically ! ! D77 D(2,12,14,19) -98.606 calculate D2E/DX2 analytically ! ! D78 D(9,12,14,16) 83.2864 calculate D2E/DX2 analytically ! ! D79 D(9,12,14,19) 26.591 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,16) -158.1733 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,19) 145.1313 calculate D2E/DX2 analytically ! ! D82 D(12,14,16,1) 2.4037 calculate D2E/DX2 analytically ! ! D83 D(12,14,16,17) -104.9877 calculate D2E/DX2 analytically ! ! D84 D(19,14,16,1) 120.8583 calculate D2E/DX2 analytically ! ! D85 D(19,14,16,17) 13.4669 calculate D2E/DX2 analytically ! ! D86 D(12,14,19,17) 69.2262 calculate D2E/DX2 analytically ! ! D87 D(16,14,19,17) -18.486 calculate D2E/DX2 analytically ! ! D88 D(4,15,17,16) -3.2623 calculate D2E/DX2 analytically ! ! D89 D(4,15,17,18) -119.4834 calculate D2E/DX2 analytically ! ! D90 D(4,15,17,19) 113.8535 calculate D2E/DX2 analytically ! ! D91 D(1,16,17,15) 3.2723 calculate D2E/DX2 analytically ! ! D92 D(1,16,17,18) 119.4927 calculate D2E/DX2 analytically ! ! D93 D(1,16,17,19) -113.8434 calculate D2E/DX2 analytically ! ! D94 D(14,16,17,15) 93.1677 calculate D2E/DX2 analytically ! ! D95 D(14,16,17,18) -150.6119 calculate D2E/DX2 analytically ! ! D96 D(14,16,17,19) -23.9479 calculate D2E/DX2 analytically ! ! D97 D(15,17,19,14) -89.6229 calculate D2E/DX2 analytically ! ! D98 D(16,17,19,14) 26.1654 calculate D2E/DX2 analytically ! ! D99 D(18,17,19,14) 148.272 calculate D2E/DX2 analytically ! ! D100 D(3,20,22,2) 0.0049 calculate D2E/DX2 analytically ! ! D101 D(3,20,22,23) 170.1677 calculate D2E/DX2 analytically ! ! D102 D(21,20,22,2) -170.1632 calculate D2E/DX2 analytically ! ! D103 D(21,20,22,23) -0.0005 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 0.155366 0.247775 -0.004145 2 6 0 1.873538 -0.420363 1.090588 3 6 0 1.892043 2.289190 1.097037 4 6 0 0.164408 1.648582 -0.000840 5 1 0 0.410368 -0.468132 -0.762253 6 1 0 0.429034 2.364891 -0.755214 7 1 0 1.739757 3.364276 1.006698 8 1 0 1.706822 -1.492889 0.995263 9 6 0 1.497507 1.704314 2.429133 10 1 0 2.218651 2.069641 3.189976 11 1 0 0.508729 2.099976 2.737001 12 6 0 1.487504 0.163373 2.425755 13 1 0 2.204613 -0.214640 3.184211 14 1 0 0.493957 -0.220852 2.732712 15 8 0 -0.901125 2.118205 0.798442 16 8 0 -0.916421 -0.211779 0.792653 17 6 0 -1.572591 0.956160 1.353598 18 1 0 -2.614623 0.963866 1.006988 19 1 0 -1.429361 0.952512 2.441758 20 6 0 2.816424 1.633156 0.291428 21 1 0 3.414388 2.175931 -0.433708 22 6 0 2.806884 0.226857 0.288098 23 1 0 3.397437 -0.320549 -0.439613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144054 0.000000 3 C 2.897590 2.709625 0.000000 4 C 1.400840 2.897046 2.144863 0.000000 5 H 1.073442 2.361392 3.640762 2.262901 0.000000 6 H 2.263003 3.640223 2.361559 1.073408 2.833094 7 H 3.639324 3.787932 1.089570 2.537807 4.425360 8 H 2.536877 1.089584 3.787980 3.638695 2.412423 9 C 3.137465 2.539164 1.507388 2.772188 4.010777 10 H 4.216485 3.275157 2.129617 3.818182 5.032921 11 H 3.327070 3.305373 2.153798 2.796085 4.341616 12 C 2.772387 1.507462 2.539339 3.137642 3.423802 13 H 3.818226 2.129598 3.274623 4.216465 4.342597 14 H 2.797255 2.153978 3.306114 3.328016 3.504698 15 O 2.293213 3.772059 2.814282 1.412359 3.293162 16 O 1.412375 2.813565 3.772926 2.293199 2.060053 17 C 2.308919 3.720188 3.721087 2.308921 3.230721 18 H 3.034471 4.697518 4.698365 3.034397 3.785684 19 H 2.998408 3.823557 3.824488 2.998483 3.958348 20 C 3.014610 2.396796 1.390635 2.668117 3.363742 21 H 3.810976 3.382076 2.161838 3.320820 4.015364 22 C 2.667657 1.390690 2.396776 3.014543 2.707312 23 H 3.320189 2.161885 3.382048 3.810837 3.008066 6 7 8 9 10 6 H 0.000000 7 H 2.412695 0.000000 8 H 4.424860 4.857291 0.000000 9 C 3.423165 2.199427 3.510257 0.000000 10 H 4.342168 2.583046 4.215490 1.110133 0.000000 11 H 3.503155 2.471404 4.168664 1.108609 1.769164 12 C 4.010686 3.510433 2.199457 1.540977 2.180016 13 H 5.032467 4.215008 2.583256 2.180029 2.284331 14 H 4.342339 4.169447 2.471406 2.192154 2.903450 15 O 2.060102 2.927511 4.458713 2.929828 3.931259 16 O 3.293231 4.459738 2.926380 3.489487 4.558586 17 C 3.230807 4.109868 4.108625 3.337965 4.357252 18 H 3.785773 4.972182 4.970983 4.413657 5.417445 19 H 3.958419 4.233121 4.231782 3.021907 3.887904 20 C 2.707494 2.160463 3.390982 2.512844 2.991560 21 H 3.008556 2.508251 4.291618 3.477458 3.817352 22 C 3.363608 3.390950 2.160497 2.912280 3.487516 23 H 4.015297 4.291580 2.508272 3.992432 4.502940 11 12 13 14 15 11 H 0.000000 12 C 2.192101 0.000000 13 H 2.904043 1.110132 0.000000 14 H 2.320879 1.108597 1.769247 0.000000 15 O 2.397088 3.489278 4.558471 3.340485 0.000000 16 O 3.340022 2.930293 3.931972 2.398556 2.330041 17 C 2.748456 3.337996 4.357658 2.749169 1.452383 18 H 3.746867 4.413744 5.417952 3.747659 2.076551 19 H 2.271570 3.021771 3.888347 2.271693 2.082874 20 C 3.394732 2.912326 3.486668 3.845915 3.783187 21 H 4.301398 3.992468 4.501968 4.929473 4.488338 22 C 3.845415 2.512842 2.990839 3.395028 4.193683 23 H 4.928941 3.477407 3.816562 4.301602 5.094893 16 17 18 19 20 16 O 0.000000 17 C 1.452342 0.000000 18 H 2.076528 1.098193 0.000000 19 H 2.082841 1.097552 1.861059 0.000000 20 C 4.193941 4.566178 5.518717 4.807690 0.000000 21 H 5.095196 5.436200 6.316144 5.764284 1.085352 22 C 3.782853 4.565849 5.518399 4.807349 1.406335 23 H 4.487726 5.435695 6.315635 5.763763 2.165402 21 22 23 21 H 0.000000 22 C 2.165399 0.000000 23 H 2.496545 1.085343 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 0.628272 0.700737 -0.995899 2 6 0 -1.093594 1.354804 0.101525 3 6 0 -1.094717 -1.354820 0.100470 4 6 0 0.628216 -0.700103 -0.996475 5 1 0 0.368298 1.417090 -1.751894 6 1 0 0.367806 -1.416003 -1.752701 7 1 0 -0.935584 -2.428652 0.007075 8 1 0 -0.933808 2.428638 0.009092 9 6 0 -0.703262 -0.771116 1.433988 10 1 0 -1.421662 -1.143168 2.194170 11 1 0 0.288189 -1.161277 1.740273 12 6 0 -0.703145 0.769861 1.434879 13 1 0 -1.422278 1.141163 2.194731 14 1 0 0.288074 1.159600 1.742412 15 8 0 1.697145 -1.165092 -0.199021 16 8 0 1.697494 1.164948 -0.198356 17 6 0 2.361427 -0.000306 0.359026 18 1 0 3.403310 -0.000368 0.011885 19 1 0 2.218729 -0.000591 1.447263 20 6 0 -2.023695 -0.702500 -0.702863 21 1 0 -2.618535 -1.247089 -1.429209 22 6 0 -2.023177 0.703835 -0.702299 23 1 0 -2.617599 1.249455 -1.428199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0977981 1.0231759 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.187262048181 1.324201033490 -1.881976218613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.066593119587 2.560209454026 0.191854431656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.068714995504 -2.560238131688 0.189860216230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.187156417634 -1.323002600471 -1.883064213421 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.695982780818 2.677912187796 -3.310600055359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.695052676085 -2.675858542876 -3.312125328785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.767997534241 -4.589487535514 0.013369569715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.764641869909 4.589460346595 0.017181937160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.328973252804 -1.457198168487 2.709844926613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.686551604158 -2.160273635066 4.146379487025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.544599146285 -2.194496354629 3.288639783382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.328750943866 1.454826598191 2.711528053309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.687715210579 2.156486126335 4.147440552768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.544380504433 2.191327210728 3.292681217624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 3.207139173283 -2.201705622849 -0.376094537798 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 3.207798538453 2.201432828177 -0.374838271800 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.462450222637 -0.000577802210 0.678461299849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.431323836230 -0.000694620062 0.022459510704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 4.192790688542 -0.001116810615 2.734929932722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -3.824229898596 -1.327533220926 -1.328218889082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 -4.948313637606 -2.356656937332 -2.700812661326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 -3.823250907598 1.330055022057 -1.327152207673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.946544892765 2.361127818122 -2.698905862043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648753072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543298195180E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.28D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.45D-08 Max=4.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=8.08D-09 Max=1.57D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15321 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16991 -1.08389 -1.06196 -0.97186 -0.94750 1 1 C 1S 0.29182 0.07913 -0.15749 0.36405 -0.22069 2 1PX 0.13048 -0.09779 -0.11557 -0.00274 -0.01700 3 1PY -0.07011 -0.01762 -0.11099 -0.07824 0.04156 4 1PZ 0.10474 -0.00691 -0.08468 -0.04917 0.00417 5 2 C 1S 0.07569 0.34945 -0.04560 -0.01399 0.04269 6 1PX 0.01826 -0.03892 -0.01517 -0.02017 -0.12732 7 1PY -0.02593 -0.10880 -0.00250 0.00175 -0.03207 8 1PZ 0.00109 0.00645 0.00277 -0.13297 -0.13716 9 3 C 1S 0.07565 0.34944 0.04555 -0.01436 0.04479 10 1PX 0.01825 -0.03881 0.01516 -0.02022 -0.12748 11 1PY 0.02591 0.10884 -0.00250 -0.00162 0.03220 12 1PZ 0.00112 0.00653 -0.00275 -0.13293 -0.13718 13 4 C 1S 0.29182 0.07909 0.15744 0.36396 -0.22033 14 1PX 0.13048 -0.09775 0.11555 -0.00268 -0.01719 15 1PY 0.07001 0.01766 -0.11110 0.07834 -0.04182 16 1PZ 0.10482 -0.00691 0.08465 -0.04908 0.00414 17 5 H 1S 0.07243 0.05049 -0.06545 0.16186 -0.08352 18 6 H 1S 0.07241 0.05049 0.06543 0.16178 -0.08320 19 7 H 1S 0.02717 0.11187 0.02569 0.00000 -0.00006 20 8 H 1S 0.02720 0.11187 -0.02573 0.00019 -0.00107 21 9 C 1S 0.08107 0.32369 0.02502 -0.30793 -0.28325 22 1PX 0.01142 -0.03523 0.00482 -0.00649 -0.03100 23 1PY 0.01308 0.05002 -0.01501 -0.05617 -0.05041 24 1PZ -0.02365 -0.07929 -0.01048 -0.03811 -0.04086 25 10 H 1S 0.02514 0.12581 0.00898 -0.14072 -0.12393 26 11 H 1S 0.04719 0.11257 0.02053 -0.14376 -0.13409 27 12 C 1S 0.08105 0.32367 -0.02499 -0.30777 -0.28426 28 1PX 0.01141 -0.03522 -0.00481 -0.00649 -0.03085 29 1PY -0.01307 -0.04994 -0.01503 0.05631 0.04986 30 1PZ -0.02367 -0.07936 0.01047 -0.03810 -0.04044 31 13 H 1S 0.02514 0.12583 -0.00896 -0.14063 -0.12438 32 14 H 1S 0.04715 0.11255 -0.02048 -0.14370 -0.13455 33 15 O 1S 0.47132 -0.14685 0.62426 -0.04703 0.05179 34 1PX -0.05738 -0.03530 -0.05465 -0.16517 0.14855 35 1PY 0.21082 -0.05205 0.08859 -0.04771 0.05363 36 1PZ -0.03217 -0.00508 -0.03463 -0.15670 0.10284 37 16 O 1S 0.47130 -0.14690 -0.62422 -0.04718 0.05216 38 1PX -0.05744 -0.03529 0.05469 -0.16523 0.14878 39 1PY -0.21079 0.05207 0.08857 0.04789 -0.05383 40 1PZ -0.03227 -0.00507 0.03466 -0.15668 0.10293 41 17 C 1S 0.33186 -0.11908 -0.00001 -0.34966 0.29613 42 1PX -0.15157 0.02325 -0.00003 -0.02437 0.03452 43 1PY 0.00006 -0.00003 -0.25060 -0.00003 0.00014 44 1PZ -0.11791 0.04120 -0.00007 -0.04427 0.00186 45 18 H 1S 0.10120 -0.04738 0.00000 -0.15744 0.14576 46 19 H 1S 0.10828 -0.02764 0.00000 -0.18250 0.12002 47 20 C 1S 0.05035 0.35476 0.01500 0.14069 0.38523 48 1PX 0.02395 0.08930 0.00890 0.01436 -0.01150 49 1PY 0.00884 0.06364 -0.01133 0.03200 0.09466 50 1PZ 0.01353 0.07425 0.00400 -0.03795 -0.02288 51 21 H 1S 0.01264 0.10626 0.00632 0.06565 0.16480 52 22 C 1S 0.05036 0.35476 -0.01504 0.14087 0.38411 53 1PX 0.02395 0.08926 -0.00892 0.01442 -0.01194 54 1PY -0.00887 -0.06376 -0.01132 -0.03186 -0.09543 55 1PZ 0.01352 0.07419 -0.00401 -0.03794 -0.02325 56 23 H 1S 0.01265 0.10626 -0.00634 0.06573 0.16428 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.08190 0.26143 -0.33690 0.09355 -0.04208 2 1PX -0.05066 -0.11500 -0.02723 0.02456 -0.06288 3 1PY 0.05915 -0.21534 -0.22906 0.06330 0.08137 4 1PZ 0.00125 -0.11234 0.03608 0.00897 0.03029 5 2 C 1S 0.45403 -0.02358 0.05742 -0.06514 0.36563 6 1PX -0.03410 0.04074 -0.02496 0.17612 0.02628 7 1PY 0.01879 -0.00083 -0.00333 0.00850 0.13716 8 1PZ 0.00180 -0.01773 0.11102 0.23805 -0.01580 9 3 C 1S -0.45386 -0.02351 -0.05774 0.06510 0.36558 10 1PX 0.03351 0.04073 0.02483 -0.17619 0.02619 11 1PY 0.01888 0.00078 -0.00310 0.00880 -0.13715 12 1PZ -0.00230 -0.01766 -0.11097 -0.23803 -0.01605 13 4 C 1S -0.08314 0.26145 0.33703 -0.09348 -0.04183 14 1PX 0.05051 -0.11496 0.02721 -0.02445 -0.06281 15 1PY 0.05889 0.21542 -0.22896 0.06342 -0.08155 16 1PZ -0.00113 -0.11218 -0.03627 -0.00897 0.03016 17 5 H 1S 0.07160 0.10568 -0.25178 0.05399 0.01542 18 6 H 1S -0.07210 0.10569 0.25183 -0.05400 0.01565 19 7 H 1S -0.21779 -0.00840 -0.01293 0.01915 0.25248 20 8 H 1S 0.21778 -0.00845 0.01268 -0.01916 0.25250 21 9 C 1S -0.23504 -0.02628 -0.17087 -0.31600 -0.15485 22 1PX 0.02799 0.02640 0.01192 -0.02754 -0.03891 23 1PY 0.13923 -0.00035 0.09401 0.17138 -0.15137 24 1PZ 0.07889 -0.00225 -0.00713 -0.03214 -0.19144 25 10 H 1S -0.11122 -0.02191 -0.10076 -0.17609 -0.10286 26 11 H 1S -0.10623 0.00703 -0.09152 -0.19323 -0.08800 27 12 C 1S 0.23398 -0.02640 0.17101 0.31608 -0.15469 28 1PX -0.02803 0.02641 -0.01190 0.02754 -0.03879 29 1PY 0.13947 0.00028 0.09388 0.17128 0.15167 30 1PZ -0.07892 -0.00223 0.00734 0.03239 -0.19128 31 13 H 1S 0.11076 -0.02198 0.10084 0.17612 -0.10272 32 14 H 1S 0.10573 0.00697 0.09158 0.19327 -0.08794 33 15 O 1S 0.09104 -0.37411 -0.10983 0.04675 0.03741 34 1PX 0.05554 0.09077 -0.28289 0.11637 0.01507 35 1PY 0.02240 0.16762 -0.06240 0.02359 -0.03610 36 1PZ 0.02430 0.07013 -0.24517 0.06968 0.03420 37 16 O 1S -0.09085 -0.37414 0.10975 -0.04683 0.03745 38 1PX -0.05471 0.09074 0.28289 -0.11636 0.01530 39 1PY 0.02213 -0.16768 -0.06267 0.02358 0.03602 40 1PZ -0.02366 0.07002 0.24502 -0.06973 0.03449 41 17 C 1S 0.00085 0.43115 -0.00002 0.00000 0.04223 42 1PX 0.00009 0.09798 0.00004 -0.00001 0.02502 43 1PY -0.06685 -0.00006 0.27617 -0.10145 0.00012 44 1PZ 0.00002 0.08083 0.00005 -0.00005 0.01775 45 18 H 1S 0.00042 0.23011 0.00000 0.00001 0.03094 46 19 H 1S 0.00037 0.23109 -0.00002 0.00000 0.02120 47 20 C 1S -0.23691 -0.07767 0.00980 0.29739 -0.19332 48 1PX -0.07872 0.02541 0.00864 0.01651 0.17501 49 1PY 0.16969 -0.01741 -0.00549 -0.19924 -0.22365 50 1PZ -0.06389 -0.01097 -0.02742 -0.01135 0.15030 51 21 H 1S -0.10873 -0.03513 0.01381 0.19243 -0.13852 52 22 C 1S 0.23851 -0.07767 -0.00961 -0.29744 -0.19338 53 1PX 0.07878 0.02543 -0.00877 -0.01668 0.17517 54 1PY 0.16918 0.01739 -0.00570 -0.19920 0.22335 55 1PZ 0.06393 -0.01097 0.02735 0.01122 0.15050 56 23 H 1S 0.10942 -0.03513 -0.01371 -0.19245 -0.13857 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64636 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.07133 0.01614 0.04092 0.03961 0.02235 2 1PX -0.05307 -0.09270 -0.14226 -0.10798 -0.25525 3 1PY 0.25482 0.06632 0.09476 0.02870 -0.17995 4 1PZ -0.25132 0.13366 -0.03153 -0.05785 -0.20398 5 2 C 1S -0.02672 -0.01455 -0.05573 0.22119 -0.00970 6 1PX 0.01840 0.11334 0.03102 0.13863 -0.00534 7 1PY 0.12928 0.12161 -0.29046 0.17467 0.02436 8 1PZ -0.03986 -0.06264 -0.01516 -0.00372 -0.08098 9 3 C 1S -0.02666 -0.01481 -0.05596 -0.22113 -0.00898 10 1PX 0.01834 0.11302 0.03104 -0.13849 -0.00550 11 1PY -0.12924 -0.12149 0.29066 0.17464 -0.02476 12 1PZ -0.03995 -0.06285 -0.01496 0.00389 -0.08065 13 4 C 1S 0.07136 0.01615 0.04090 -0.03971 0.02098 14 1PX -0.05316 -0.09268 -0.14229 0.10814 -0.25396 15 1PY -0.25464 -0.06643 -0.09472 0.02864 0.18097 16 1PZ -0.25149 0.13357 -0.03164 0.05797 -0.20206 17 5 H 1S 0.26671 0.00220 0.09418 0.08628 0.07332 18 6 H 1S 0.26672 0.00228 0.09421 -0.08643 0.07109 19 7 H 1S 0.07860 0.08640 -0.20900 -0.24491 0.01465 20 8 H 1S 0.07858 0.08664 -0.20872 0.24501 0.01401 21 9 C 1S 0.03704 -0.02624 -0.01666 0.16841 0.00831 22 1PX 0.01440 0.23283 0.02052 0.00308 0.01536 23 1PY -0.03137 -0.06325 0.14517 -0.06479 0.02057 24 1PZ 0.12957 0.02856 -0.14793 0.17457 0.08586 25 10 H 1S 0.07539 -0.08110 -0.11856 0.17287 0.03341 26 11 H 1S 0.05282 0.16728 -0.04674 0.12666 0.02175 27 12 C 1S 0.03710 -0.02636 -0.01682 -0.16833 0.00879 28 1PX 0.01442 0.23282 0.02045 -0.00291 0.01559 29 1PY 0.03125 0.06314 -0.14506 -0.06473 -0.02049 30 1PZ 0.12964 0.02852 -0.14818 -0.17462 0.08646 31 13 H 1S 0.07537 -0.08131 -0.11861 -0.17285 0.03383 32 14 H 1S 0.05294 0.16712 -0.04697 -0.12670 0.02232 33 15 O 1S 0.14363 -0.00052 0.12567 0.02627 0.15352 34 1PX 0.11169 -0.23599 -0.02286 -0.12718 0.31672 35 1PY -0.27356 -0.06632 -0.21353 -0.04248 -0.00466 36 1PZ -0.09832 0.21828 0.10822 -0.11815 0.29357 37 16 O 1S 0.14363 -0.00053 0.12566 -0.02644 0.15289 38 1PX 0.11173 -0.23585 -0.02280 0.12742 0.31881 39 1PY 0.27360 0.06621 0.21345 -0.04280 0.00345 40 1PZ -0.09819 0.21841 0.10833 0.11766 0.29463 41 17 C 1S 0.09887 0.01923 0.03061 0.00000 -0.14284 42 1PX 0.32125 -0.22110 0.05173 0.00029 -0.31597 43 1PY -0.00008 -0.00002 -0.00007 0.15657 0.00131 44 1PZ 0.05320 0.41439 0.23580 -0.00041 -0.15175 45 18 H 1S 0.23989 -0.20487 0.00453 0.00026 -0.25921 46 19 H 1S 0.07022 0.30830 0.16749 -0.00033 -0.15711 47 20 C 1S 0.01425 0.02952 -0.03573 0.23071 -0.01943 48 1PX -0.06884 -0.07045 0.19175 -0.12900 0.05216 49 1PY -0.06247 -0.03262 0.19548 -0.13114 -0.06940 50 1PZ -0.11713 -0.16568 0.15876 -0.10421 -0.04275 51 21 H 1S 0.10086 0.12001 -0.21929 0.25453 0.01359 52 22 C 1S 0.01426 0.02922 -0.03602 -0.23070 -0.01915 53 1PX -0.06881 -0.07033 0.19171 0.12879 0.05207 54 1PY 0.06263 0.03263 -0.19591 -0.13121 0.06951 55 1PZ -0.11710 -0.16555 0.15869 0.10400 -0.04314 56 23 H 1S 0.10089 0.11973 -0.21956 -0.25440 0.01404 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.19171 -0.03194 0.03622 -0.03543 -0.06849 2 1PX -0.17251 -0.05639 -0.03747 -0.02189 0.08324 3 1PY 0.11918 -0.01999 -0.06587 -0.00210 0.37836 4 1PZ -0.25223 0.04575 -0.06048 0.03212 -0.18575 5 2 C 1S -0.11594 0.02126 0.01449 -0.08574 -0.00351 6 1PX 0.01797 0.20341 0.15316 0.15822 0.00550 7 1PY -0.06140 -0.01647 0.04510 0.38782 0.01020 8 1PZ -0.04884 0.02955 0.35749 -0.06275 0.01705 9 3 C 1S 0.11595 0.02153 0.01445 0.08574 -0.00412 10 1PX -0.01818 0.20351 0.15324 -0.15781 0.00672 11 1PY -0.06119 0.01604 -0.04547 0.38780 -0.01294 12 1PZ 0.04918 0.02943 0.35749 0.06332 0.01658 13 4 C 1S -0.19180 -0.03215 0.03613 0.03497 -0.06880 14 1PX 0.17434 -0.05629 -0.03745 0.02238 0.08301 15 1PY 0.11773 0.02008 0.06597 -0.00474 -0.37820 16 1PZ 0.25375 0.04601 -0.06033 -0.03346 -0.18571 17 5 H 1S 0.31433 -0.03716 0.01943 -0.02081 0.23019 18 6 H 1S -0.31484 -0.03744 0.01928 0.02245 0.22994 19 7 H 1S 0.09263 0.02027 0.03737 -0.26616 0.01378 20 8 H 1S -0.09282 0.01992 0.03742 0.26626 0.01191 21 9 C 1S -0.07163 0.02968 -0.00610 0.03419 -0.00934 22 1PX -0.03945 0.37883 -0.19594 -0.19702 0.07194 23 1PY 0.02615 0.00873 -0.26761 0.01256 -0.07346 24 1PZ -0.10062 -0.20954 -0.22533 -0.13315 0.00926 25 10 H 1S -0.07032 -0.26069 0.04158 0.04017 -0.01862 26 11 H 1S -0.08462 0.18890 -0.10308 -0.14724 0.06289 27 12 C 1S 0.07154 0.02991 -0.00610 -0.03423 -0.00910 28 1PX 0.03897 0.37897 -0.19592 0.19744 0.07056 29 1PY 0.02613 -0.00847 0.26787 0.01296 0.07335 30 1PZ 0.10036 -0.20916 -0.22508 0.13328 0.00843 31 13 H 1S 0.07031 -0.26052 0.04176 -0.04038 -0.01835 32 14 H 1S 0.08435 0.18905 -0.10318 0.14769 0.06186 33 15 O 1S 0.08218 0.00330 0.04436 -0.01825 -0.12829 34 1PX -0.27999 0.12084 0.04542 0.06786 0.01397 35 1PY -0.12348 0.01057 -0.06055 0.07728 0.28980 36 1PZ -0.16111 -0.06699 0.07983 -0.10120 -0.06267 37 16 O 1S -0.08321 0.00324 0.04427 0.01735 -0.12849 38 1PX 0.27751 0.12114 0.04553 -0.06763 0.01439 39 1PY -0.12351 -0.01071 0.06035 0.07514 -0.29050 40 1PZ 0.15907 -0.06705 0.07991 0.10091 -0.06354 41 17 C 1S 0.00052 -0.04242 -0.00936 0.00020 0.06157 42 1PX 0.00110 0.16932 -0.03564 -0.00133 -0.35321 43 1PY 0.33310 0.00019 0.00007 -0.03270 0.00026 44 1PZ 0.00093 -0.31614 0.06650 -0.00040 -0.10007 45 18 H 1S 0.00081 0.16520 -0.04650 -0.00079 -0.20865 46 19 H 1S 0.00078 -0.24256 0.03333 -0.00003 0.00033 47 20 C 1S -0.05163 0.00167 -0.00941 0.01736 0.01881 48 1PX 0.03357 0.00236 -0.24117 0.18623 0.03729 49 1PY 0.02482 0.11428 0.27994 0.02445 0.16951 50 1PZ 0.07550 -0.12479 -0.07038 0.24731 0.07031 51 21 H 1S -0.08447 0.01858 0.02553 -0.19983 -0.10330 52 22 C 1S 0.05174 0.00190 -0.00951 -0.01724 0.01892 53 1PX -0.03377 0.00207 -0.24128 -0.18604 0.03851 54 1PY 0.02454 -0.11406 -0.27976 0.02349 -0.16977 55 1PZ -0.07502 -0.12506 -0.07046 -0.24680 0.07199 56 23 H 1S 0.08427 0.01890 0.02534 0.19910 -0.10478 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.01084 -0.07853 -0.00355 -0.01109 -0.01931 2 1PX -0.00329 -0.06739 -0.17504 0.23569 0.05459 3 1PY 0.12822 0.02955 0.03174 -0.18104 -0.01847 4 1PZ -0.04965 -0.19026 0.06389 -0.23229 -0.04639 5 2 C 1S 0.01070 -0.00471 0.01378 0.01678 0.03822 6 1PX 0.03078 -0.05495 0.08422 -0.21087 0.15275 7 1PY -0.07758 0.05133 -0.21803 -0.03146 -0.11158 8 1PZ 0.09082 0.01561 -0.06898 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0.00811 -0.26121 54 1PY -0.01295 -0.13690 0.53658 0.00526 -0.11033 55 1PZ -0.01057 0.03741 0.07900 0.00404 -0.25815 56 23 H 1S 0.01516 0.10610 -0.07525 -0.00469 -0.13725 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.03059 -0.30010 0.11752 -0.02600 0.05790 2 1PX 0.01383 0.04591 -0.09056 0.03654 -0.01147 3 1PY -0.02702 -0.27720 0.33958 -0.06152 0.06124 4 1PZ 0.01917 0.18750 -0.31023 0.03628 -0.03982 5 2 C 1S 0.17508 -0.02327 0.06690 0.33497 -0.16770 6 1PX -0.11657 -0.00408 -0.02396 -0.12701 -0.11204 7 1PY -0.05905 -0.10420 0.02134 0.00568 -0.31630 8 1PZ -0.00171 -0.01717 -0.02750 -0.12870 -0.00115 9 3 C 1S 0.17508 -0.02277 -0.06713 -0.33523 -0.16734 10 1PX -0.11660 -0.00417 0.02390 0.12704 -0.11207 11 1PY 0.05909 0.10401 0.02234 0.00534 0.31623 12 1PZ -0.00184 -0.01717 0.02743 0.12885 -0.00097 13 4 C 1S -0.03053 -0.29880 -0.12053 0.02618 0.05788 14 1PX 0.01382 0.04520 0.09117 -0.03658 -0.01149 15 1PY 0.02685 0.27376 0.34212 -0.06165 -0.06121 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-0.09438 55 1PZ -0.14399 0.00555 -0.02687 -0.08491 0.05059 56 23 H 1S -0.11816 0.03720 0.01914 0.18678 0.22830 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 1 1 C 1S 0.00299 -0.01428 0.00689 -0.00475 0.00405 2 1PX -0.00102 0.00288 -0.01418 -0.01214 0.00099 3 1PY 0.00084 -0.01274 0.02185 0.00370 -0.01159 4 1PZ 0.00152 0.00164 -0.00437 -0.00307 0.00904 5 2 C 1S 0.09342 0.18473 -0.18492 -0.09375 -0.00776 6 1PX -0.07741 -0.02550 -0.05287 0.08354 0.07872 7 1PY 0.05189 0.20430 -0.20856 0.04544 0.32540 8 1PZ -0.00147 -0.03735 -0.04006 0.08612 -0.03267 9 3 C 1S -0.09390 0.18442 0.18525 0.09364 0.00786 10 1PX 0.07709 -0.02568 0.05267 -0.08300 -0.07876 11 1PY 0.05277 -0.20389 -0.20892 0.04565 0.32548 12 1PZ 0.00139 -0.03767 0.03976 -0.08532 0.03256 13 4 C 1S -0.00286 -0.01428 -0.00691 0.00474 -0.00406 14 1PX 0.00099 0.00286 0.01419 0.01211 -0.00098 15 1PY 0.00070 0.01270 0.02186 0.00370 -0.01157 16 1PZ -0.00160 0.00164 0.00439 0.00306 -0.00902 17 5 H 1S 0.00165 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0.06372 0.32972 0.35467 0.14164 0.27523 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00724 2 1PX 0.00836 3 1PY 0.00431 4 1PZ 0.00740 5 2 C 1S 0.02692 6 1PX -0.12038 7 1PY 0.00245 8 1PZ -0.17822 9 3 C 1S 0.02721 10 1PX -0.12068 11 1PY -0.00270 12 1PZ -0.17871 13 4 C 1S 0.00729 14 1PX 0.00839 15 1PY -0.00431 16 1PZ 0.00742 17 5 H 1S -0.00403 18 6 H 1S -0.00403 19 7 H 1S -0.01496 20 8 H 1S -0.01445 21 9 C 1S 0.31720 22 1PX 0.06500 23 1PY -0.18818 24 1PZ 0.08975 25 10 H 1S -0.23734 26 11 H 1S -0.30452 27 12 C 1S 0.31532 28 1PX 0.06442 29 1PY 0.18786 30 1PZ 0.08922 31 13 H 1S -0.23601 32 14 H 1S -0.30269 33 15 O 1S -0.00268 34 1PX -0.00291 35 1PY -0.00669 36 1PZ 0.01521 37 16 O 1S -0.00268 38 1PX -0.00286 39 1PY 0.00664 40 1PZ 0.01514 41 17 C 1S -0.02694 42 1PX -0.01301 43 1PY -0.00002 44 1PZ -0.03738 45 18 H 1S 0.01444 46 19 H 1S 0.07139 47 20 C 1S -0.21739 48 1PX 0.02918 49 1PY 0.17163 50 1PZ 0.06995 51 21 H 1S 0.26503 52 22 C 1S -0.21737 53 1PX 0.02921 54 1PY -0.17124 55 1PZ 0.06989 56 23 H 1S 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0.000000 0.000000 0.000000 0.000000 13 H 0.862202 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857470 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425809 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425867 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791310 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871858 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876213 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201301 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857871 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.201444 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857862 Mulliken charges: 1 1 C 0.006951 2 C -0.080721 3 C -0.080864 4 C 0.006858 5 H 0.176732 6 H 0.176756 7 H 0.129825 8 H 0.129819 9 C -0.258258 10 H 0.137788 11 H 0.142567 12 C -0.258246 13 H 0.137798 14 H 0.142530 15 O -0.425809 16 O -0.425867 17 C 0.208690 18 H 0.128142 19 H 0.123787 20 C -0.201301 21 H 0.142129 22 C -0.201444 23 H 0.142138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183682 2 C 0.049097 3 C 0.048961 4 C 0.183615 9 C 0.022098 12 C 0.022082 15 O -0.425809 16 O -0.425867 17 C 0.460618 20 C -0.059172 22 C -0.059306 APT charges: 1 1 C 0.173676 2 C -0.040457 3 C -0.040639 4 C 0.174009 5 H 0.142973 6 H 0.142914 7 H 0.120334 8 H 0.120380 9 C -0.258948 10 H 0.131505 11 H 0.127630 12 C -0.258864 13 H 0.131488 14 H 0.127599 15 O -0.612069 16 O -0.611755 17 C 0.403187 18 H 0.102896 19 H 0.065666 20 C -0.239591 21 H 0.168950 22 C -0.239965 23 H 0.168984 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316648 2 C 0.079923 3 C 0.079696 4 C 0.316923 9 C 0.000187 12 C 0.000223 15 O -0.612069 16 O -0.611755 17 C 0.571749 20 C -0.070641 22 C -0.070981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0682 Y= -0.0004 Z= 0.2344 Tot= 0.2441 N-N= 3.833648753072D+02 E-N=-6.904635300300D+02 KE=-3.754911243027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169907 -1.024698 2 O -1.083892 -1.115500 3 O -1.061958 -0.869021 4 O -0.971859 -0.974410 5 O -0.947497 -0.964130 6 O -0.943819 -0.982712 7 O -0.870948 -0.804204 8 O -0.805744 -0.745577 9 O -0.783580 -0.807164 10 O -0.764681 -0.793703 11 O -0.657746 -0.622427 12 O -0.646363 -0.619377 13 O -0.624522 -0.617277 14 O -0.599628 -0.643696 15 O -0.572014 -0.472076 16 O -0.570925 -0.540387 17 O -0.558006 -0.580341 18 O -0.524319 -0.499596 19 O -0.503390 -0.527379 20 O -0.500865 -0.465164 21 O -0.492313 -0.516470 22 O -0.489796 -0.350417 23 O -0.474261 -0.404827 24 O -0.463243 -0.468015 25 O -0.433056 -0.424608 26 O -0.424104 -0.433303 27 O -0.422741 -0.444417 28 O -0.392715 -0.386260 29 O -0.308196 -0.376305 30 O -0.301898 -0.301097 31 V 0.011600 -0.282779 32 V 0.014583 -0.299749 33 V 0.058984 -0.187660 34 V 0.079005 -0.152298 35 V 0.086246 -0.259060 36 V 0.109596 -0.133738 37 V 0.150531 -0.219136 38 V 0.153205 -0.229129 39 V 0.159000 -0.146446 40 V 0.166133 -0.166960 41 V 0.177841 -0.273423 42 V 0.179298 -0.222143 43 V 0.184520 -0.186226 44 V 0.185229 -0.246040 45 V 0.194131 -0.229552 46 V 0.202625 -0.265675 47 V 0.207601 -0.260452 48 V 0.208744 -0.242835 49 V 0.213923 -0.269468 50 V 0.217962 -0.266527 51 V 0.223408 -0.252213 52 V 0.230723 -0.264173 53 V 0.234485 -0.249923 54 V 0.237110 -0.260402 55 V 0.239253 -0.215192 56 V 0.239903 -0.249482 Total kinetic energy from orbitals=-3.754911243027D+01 Exact polarizability: 101.005 -0.010 86.914 7.302 0.003 62.030 Approx polarizability: 81.516 -0.012 83.839 10.166 0.008 46.267 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 --- -959.4305 -3.0233 -2.2184 -0.7701 -0.0076 0.9489 Low frequencies --- 2.6051 90.7377 111.8106 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9826775 7.8724149 13.0224592 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 -- -959.4305 90.7376 111.8106 Red. masses -- 6.6447 4.4318 5.2254 Frc consts -- 3.6037 0.0215 0.0385 IR Inten -- 15.8204 0.2232 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.14 0.19 0.05 0.04 0.06 -0.05 0.11 0.10 2 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 0.23 -0.09 -0.19 3 6 0.31 0.07 -0.12 0.20 0.07 0.01 -0.23 -0.09 0.19 4 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 0.05 0.11 -0.10 5 1 0.30 -0.13 -0.28 0.03 0.16 0.18 0.21 0.12 -0.01 6 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 -0.21 0.12 0.01 7 1 0.01 0.02 -0.02 0.29 0.07 0.07 -0.23 -0.09 0.21 8 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 0.23 -0.09 -0.21 9 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 0.01 0.06 10 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 0.15 0.07 0.23 11 1 -0.01 0.01 0.07 0.10 0.26 0.08 0.06 0.03 -0.09 12 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 0.01 -0.06 13 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 -0.15 0.07 -0.23 14 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 -0.06 0.03 0.09 15 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 0.03 0.03 -0.18 16 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 -0.03 0.03 0.18 17 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.02 0.00 18 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 0.05 0.00 19 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.21 0.00 20 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 -0.09 -0.06 0.09 21 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 -0.15 -0.07 0.14 22 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 0.09 -0.06 -0.09 23 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 0.15 -0.07 -0.14 4 5 6 A A A Frequencies -- 166.4259 207.8053 214.5066 Red. masses -- 2.4613 4.3837 1.9825 Frc consts -- 0.0402 0.1115 0.0537 IR Inten -- 8.9400 9.8809 0.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 2 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 3 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 4 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 5 1 -0.01 0.00 0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 6 1 0.00 0.00 0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 7 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 8 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 9 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 10 1 -0.08 -0.01 0.00 0.31 0.00 -0.03 0.41 -0.19 0.09 11 1 -0.07 0.02 0.01 0.24 -0.01 -0.26 0.30 0.17 -0.30 12 6 -0.08 0.00 0.01 0.21 0.00 -0.13 -0.15 0.01 0.05 13 1 -0.08 0.01 0.00 0.33 0.00 -0.02 -0.41 -0.19 -0.09 14 1 -0.07 -0.02 0.02 0.25 0.01 -0.28 -0.29 0.17 0.29 15 8 0.01 0.00 0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 16 8 0.01 0.00 0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 17 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 0.01 0.00 18 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 19 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 0.01 0.00 20 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 21 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 22 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 23 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 7 8 9 A A A Frequencies -- 226.7864 258.4397 357.8144 Red. masses -- 4.7533 4.7863 2.7923 Frc consts -- 0.1440 0.1884 0.2106 IR Inten -- 0.4116 0.8393 1.8019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.16 -0.01 0.05 0.00 0.12 -0.11 0.01 0.13 2 6 0.01 0.04 0.02 -0.09 -0.01 -0.09 -0.11 0.02 0.05 3 6 -0.01 0.04 -0.02 -0.09 0.01 -0.09 -0.11 -0.02 0.05 4 6 0.07 -0.16 0.01 0.05 0.00 0.12 -0.11 -0.01 0.13 5 1 -0.11 -0.22 -0.06 0.02 0.00 0.13 -0.13 0.00 0.13 6 1 0.11 -0.22 0.06 0.02 0.00 0.13 -0.13 0.00 0.13 7 1 -0.04 0.04 0.00 -0.11 0.01 -0.12 -0.26 -0.05 0.14 8 1 0.04 0.04 0.00 -0.11 -0.01 -0.12 -0.26 0.05 0.14 9 6 -0.12 0.04 0.02 0.01 0.00 -0.11 0.11 0.00 -0.02 10 1 -0.31 0.18 -0.09 0.06 0.00 -0.06 0.30 -0.01 0.15 11 1 -0.22 -0.09 0.19 0.02 -0.01 -0.17 0.19 0.00 -0.24 12 6 0.11 0.04 -0.02 0.01 0.00 -0.11 0.11 0.00 -0.02 13 1 0.30 0.18 0.09 0.06 0.00 -0.06 0.30 0.01 0.15 14 1 0.22 -0.09 -0.18 0.02 0.01 -0.17 0.19 0.00 -0.24 15 8 0.26 -0.02 -0.13 0.19 0.01 -0.04 0.02 0.01 -0.03 16 8 -0.25 -0.02 0.13 0.19 -0.01 -0.04 0.02 -0.01 -0.03 17 6 0.00 0.06 0.00 0.10 0.00 0.09 -0.01 0.00 0.02 18 1 0.00 0.31 0.00 0.16 0.00 0.28 0.01 0.00 0.09 19 1 0.00 -0.08 0.00 -0.09 0.00 0.07 -0.08 0.00 0.01 20 6 0.01 0.07 -0.03 -0.24 0.00 0.07 0.06 0.00 -0.13 21 1 0.04 0.09 -0.07 -0.40 -0.01 0.21 0.18 0.00 -0.23 22 6 -0.01 0.07 0.03 -0.24 0.00 0.07 0.06 0.00 -0.13 23 1 -0.04 0.09 0.07 -0.40 0.01 0.21 0.18 0.00 -0.23 10 11 12 A A A Frequencies -- 452.5301 517.8522 558.1719 Red. masses -- 2.6290 4.4162 4.9164 Frc consts -- 0.3172 0.6978 0.9025 IR Inten -- 1.7746 0.6698 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 0.23 0.00 -0.22 2 6 -0.08 0.02 0.04 0.04 -0.03 0.13 0.08 -0.04 0.05 3 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 -0.08 -0.05 -0.05 4 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 -0.23 0.00 0.22 5 1 0.04 0.03 -0.03 -0.16 0.03 0.16 0.25 -0.05 -0.24 6 1 -0.04 0.03 0.03 0.16 0.03 -0.16 -0.25 -0.05 0.24 7 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 -0.11 -0.07 0.11 8 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 0.11 -0.07 -0.11 9 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 -0.02 0.09 -0.09 10 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 0.10 0.05 -0.01 11 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 0.04 0.10 -0.24 12 6 0.00 -0.05 -0.01 0.04 0.17 0.17 0.02 0.09 0.09 13 1 0.12 -0.05 0.10 0.11 0.14 0.23 -0.10 0.05 0.01 14 1 0.06 -0.08 -0.13 0.06 0.12 0.17 -0.04 0.10 0.24 15 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 0.02 0.04 -0.08 16 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 -0.02 0.04 0.08 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 -0.03 -0.11 -0.15 21 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 0.07 0.00 -0.30 22 6 0.14 0.00 -0.15 0.16 -0.13 0.04 0.03 -0.11 0.16 23 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 -0.07 0.00 0.30 13 14 15 A A A Frequencies -- 571.8409 696.3269 770.5324 Red. masses -- 5.9360 6.8904 5.6672 Frc consts -- 1.1437 1.9684 1.9824 IR Inten -- 1.9403 0.6822 4.7882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 2 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 3 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 4 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 5 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.15 0.27 -0.15 6 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.14 0.27 0.15 7 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 8 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 9 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 10 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 11 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.04 -0.07 12 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.02 -0.02 -0.03 13 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.10 -0.05 -0.11 14 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 15 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 16 8 -0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 17 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 18 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 19 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 20 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 21 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 22 6 0.15 0.02 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 23 1 0.00 -0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 0.08 16 17 18 A A A Frequencies -- 772.0676 792.4637 829.4519 Red. masses -- 1.2638 1.1543 2.3446 Frc consts -- 0.4439 0.4271 0.9504 IR Inten -- 8.7358 63.8975 11.0610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.02 0.02 -0.03 0.07 -0.07 0.05 2 6 0.00 -0.04 -0.01 -0.02 0.02 0.02 0.03 0.12 -0.02 3 6 0.00 0.04 -0.01 -0.02 -0.02 0.02 -0.03 0.12 0.02 4 6 -0.02 0.02 0.03 0.02 -0.02 -0.03 -0.07 -0.07 -0.05 5 1 -0.22 0.08 0.20 0.11 -0.01 -0.08 -0.25 0.10 0.32 6 1 -0.22 -0.09 0.20 0.11 0.01 -0.08 0.25 0.10 -0.32 7 1 0.06 0.05 -0.04 -0.39 -0.09 0.24 0.30 0.17 -0.13 8 1 0.06 -0.05 -0.04 -0.39 0.09 0.24 -0.30 0.17 0.13 9 6 0.09 0.00 -0.02 0.02 0.01 0.01 -0.03 -0.04 0.10 10 1 -0.30 0.25 -0.23 -0.11 0.09 -0.06 0.16 -0.05 0.24 11 1 -0.15 -0.24 0.31 -0.06 -0.09 0.12 0.04 -0.05 -0.09 12 6 0.09 0.00 -0.02 0.02 -0.01 0.01 0.03 -0.04 -0.10 13 1 -0.30 -0.25 -0.22 -0.11 -0.09 -0.06 -0.16 -0.05 -0.24 14 1 -0.15 0.24 0.31 -0.06 0.09 0.12 -0.04 -0.05 0.09 15 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.01 -0.01 0.03 0.01 -0.05 -0.10 -0.07 -0.06 21 1 0.07 -0.01 -0.07 -0.33 -0.05 0.30 0.02 -0.03 -0.16 22 6 -0.01 0.01 -0.01 0.03 -0.01 -0.05 0.10 -0.07 0.06 23 1 0.07 0.01 -0.07 -0.33 0.05 0.30 -0.02 -0.03 0.16 19 20 21 A A A Frequencies -- 858.9134 860.6528 933.3203 Red. masses -- 1.3220 1.1748 1.7242 Frc consts -- 0.5746 0.5127 0.8849 IR Inten -- 20.4825 19.4834 3.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.02 -0.01 2 6 0.01 -0.07 -0.01 0.03 -0.03 -0.02 0.01 -0.08 -0.01 3 6 -0.01 -0.07 0.01 0.03 0.02 -0.01 -0.01 -0.08 0.01 4 6 -0.06 0.01 0.02 0.00 0.02 0.02 -0.02 -0.02 0.01 5 1 -0.40 0.26 0.39 -0.38 0.18 0.34 0.05 0.01 0.01 6 1 0.44 0.28 -0.42 -0.34 -0.15 0.30 -0.05 0.01 -0.01 7 1 -0.21 -0.10 0.09 0.15 0.04 -0.02 0.43 0.02 -0.30 8 1 0.19 -0.10 -0.08 0.17 -0.05 -0.03 -0.43 0.02 0.30 9 6 0.00 0.02 -0.01 -0.03 0.02 0.00 -0.06 0.03 -0.04 10 1 -0.01 0.07 0.01 0.08 -0.13 0.02 0.07 0.04 0.07 11 1 0.00 0.03 0.00 0.05 0.12 -0.09 0.01 0.06 -0.20 12 6 0.01 0.02 0.01 -0.03 -0.01 0.00 0.06 0.03 0.05 13 1 0.00 0.05 -0.01 0.08 0.14 0.02 -0.07 0.04 -0.07 14 1 0.00 0.04 0.01 0.05 -0.12 -0.09 -0.01 0.06 0.20 15 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 19 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 20 6 0.03 0.03 0.02 0.05 -0.01 -0.03 -0.01 0.04 0.12 21 1 0.00 0.04 0.03 -0.28 -0.05 0.28 0.31 0.08 -0.18 22 6 -0.04 0.03 -0.02 0.05 0.01 -0.04 0.01 0.04 -0.12 23 1 0.03 0.04 -0.06 -0.28 0.06 0.28 -0.31 0.08 0.19 22 23 24 A A A Frequencies -- 945.8542 957.8849 978.2508 Red. masses -- 1.4046 1.4636 2.1227 Frc consts -- 0.7404 0.7912 1.1968 IR Inten -- 0.1629 1.4313 45.9749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 2 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 4 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.03 -0.01 0.03 5 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 -0.43 -0.29 -0.14 6 1 0.13 0.18 -0.19 0.02 0.03 -0.03 0.43 -0.29 0.14 7 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 0.05 0.00 -0.05 8 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 -0.05 0.00 0.05 9 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 0.01 10 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 0.03 0.02 0.03 11 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 0.02 0.00 12 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.01 13 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 -0.03 0.02 -0.03 14 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 0.02 0.00 15 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.13 -0.01 16 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.01 17 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 18 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 20 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 -0.01 0.00 0.01 21 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 0.03 0.02 -0.04 22 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 0.01 0.00 -0.01 23 1 -0.25 0.01 0.16 -0.40 0.01 0.38 -0.03 0.02 0.04 25 26 27 A A A Frequencies -- 986.9132 1001.0024 1008.2612 Red. masses -- 1.4889 2.3656 1.6367 Frc consts -- 0.8544 1.3966 0.9803 IR Inten -- 1.2122 10.6442 2.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 4 6 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 5 1 -0.01 -0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 6 1 -0.01 0.01 0.00 0.09 0.26 -0.24 -0.01 0.01 -0.02 7 1 0.00 0.00 -0.01 0.33 0.11 0.25 0.28 0.02 -0.25 8 1 0.00 0.00 -0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 9 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 10 1 0.01 -0.01 0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 11 1 0.00 -0.01 0.00 -0.03 0.13 -0.08 0.01 0.13 0.43 12 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 13 1 0.01 0.01 0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 14 1 0.00 0.01 0.00 -0.03 -0.13 -0.09 0.00 0.13 -0.43 15 8 0.03 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 16 8 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 17 6 -0.13 0.00 0.14 0.03 0.00 0.03 0.00 0.01 0.00 18 1 -0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 19 1 0.66 0.00 0.18 0.06 0.00 0.03 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 21 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 22 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 23 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 28 29 30 A A A Frequencies -- 1029.7442 1045.1341 1052.9879 Red. masses -- 1.0699 1.8257 2.1229 Frc consts -- 0.6684 1.1749 1.3869 IR Inten -- 0.3710 41.2249 14.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 -0.03 -0.01 -0.05 0.02 -0.01 2 6 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.08 -0.08 0.11 3 6 0.00 -0.01 -0.01 0.02 0.00 -0.03 0.08 -0.08 -0.11 4 6 0.01 0.00 0.02 0.00 0.03 -0.01 0.05 0.01 0.01 5 1 -0.07 -0.06 -0.05 -0.41 -0.40 -0.22 0.05 -0.01 -0.06 6 1 0.07 -0.06 0.05 -0.41 0.40 -0.21 -0.05 -0.01 0.06 7 1 -0.01 -0.01 -0.01 -0.16 -0.03 0.01 -0.23 -0.12 0.05 8 1 0.01 -0.01 0.01 -0.16 0.03 0.01 0.23 -0.12 -0.05 9 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.04 0.01 0.13 10 1 0.01 0.00 0.02 -0.01 -0.14 -0.06 0.18 0.13 0.32 11 1 0.01 0.02 0.00 0.02 0.03 0.03 0.08 0.25 0.04 12 6 0.00 0.00 -0.01 0.00 0.02 0.02 0.04 0.01 -0.13 13 1 -0.01 0.00 -0.02 -0.01 0.14 -0.06 -0.18 0.13 -0.32 14 1 -0.01 0.02 0.00 0.02 -0.03 0.03 -0.08 0.26 -0.04 15 8 -0.02 0.02 0.02 -0.06 -0.05 -0.04 -0.02 -0.02 -0.02 16 8 0.02 0.02 -0.02 -0.06 0.05 -0.04 0.02 -0.02 0.02 17 6 0.00 -0.03 0.00 0.17 0.00 0.14 0.00 0.04 0.00 18 1 0.00 0.62 0.00 0.14 0.00 0.13 0.00 -0.09 0.00 19 1 0.00 -0.77 0.00 0.16 0.00 0.11 0.00 0.05 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 21 1 0.00 0.02 -0.01 0.02 0.02 -0.03 -0.08 0.30 -0.21 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 23 1 0.00 0.02 0.01 0.02 -0.02 -0.03 0.08 0.30 0.21 31 32 33 A A A Frequencies -- 1068.7060 1086.3790 1108.8300 Red. masses -- 4.2532 3.3626 1.4947 Frc consts -- 2.8621 2.3382 1.0827 IR Inten -- 1.8263 30.9219 2.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.21 0.15 -0.04 0.15 -0.03 0.00 -0.01 2 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 3 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 4 6 -0.16 0.03 -0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 5 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 6 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 7 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 8 1 0.04 -0.04 -0.04 -0.17 0.00 -0.02 0.22 0.05 0.27 9 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.05 0.05 0.04 10 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 11 1 0.02 0.06 -0.01 0.04 0.16 0.11 0.07 0.35 0.31 12 6 0.02 0.00 -0.03 0.01 0.01 0.01 0.05 -0.05 0.04 13 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 14 1 -0.02 0.06 0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 15 8 0.14 0.05 0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 16 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 17 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 18 1 0.00 0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 19 1 0.00 0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 20 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 21 1 -0.03 0.07 -0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 22 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 23 1 0.03 0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 34 35 36 A A A Frequencies -- 1142.5843 1143.5779 1168.6329 Red. masses -- 1.1135 1.4771 2.0553 Frc consts -- 0.8565 1.1381 1.6538 IR Inten -- 1.0352 15.2867 118.3508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 2 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 3 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 5 1 0.01 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 6 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 7 1 -0.05 0.00 -0.09 0.13 -0.07 0.35 -0.03 -0.02 -0.02 8 1 0.04 0.00 0.08 0.13 0.07 0.36 -0.03 0.02 -0.02 9 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 10 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 11 1 -0.07 -0.41 -0.13 -0.05 -0.23 -0.13 0.01 0.02 0.02 12 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 13 1 -0.02 0.51 -0.20 0.11 -0.32 0.28 0.01 -0.04 0.03 14 1 0.07 -0.41 0.14 -0.05 0.21 -0.13 0.01 -0.02 0.02 15 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 16 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 18 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 19 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 20 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 21 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 22 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 23 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 37 38 39 A A A Frequencies -- 1173.5855 1189.6864 1192.1853 Red. masses -- 1.3225 1.0305 1.3216 Frc consts -- 1.0732 0.8593 1.1068 IR Inten -- 55.3123 0.2399 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 2 6 -0.02 -0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 4 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 5 1 -0.10 -0.10 -0.08 0.01 -0.01 -0.01 0.38 0.39 0.22 6 1 -0.10 0.10 -0.08 -0.01 -0.01 0.01 -0.38 0.39 -0.22 7 1 0.00 0.04 -0.04 -0.30 0.01 -0.49 -0.01 0.00 -0.02 8 1 0.00 -0.04 -0.04 0.30 0.01 0.49 0.01 0.00 0.02 9 6 0.01 0.05 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 10 1 -0.03 -0.06 -0.07 0.00 0.05 0.03 0.02 0.01 0.01 11 1 0.00 -0.01 -0.02 0.04 0.18 0.06 -0.01 -0.01 0.00 12 6 0.01 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 0.06 -0.07 0.00 0.05 -0.03 -0.02 0.01 -0.01 14 1 0.00 0.01 -0.02 -0.04 0.18 -0.06 0.01 -0.01 0.00 15 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 16 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 17 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 -0.38 0.00 19 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.38 0.00 20 6 0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.25 0.60 -0.17 0.13 -0.31 0.11 0.00 0.00 0.00 22 6 0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 -0.25 -0.60 -0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1201.3555 1271.8263 1282.0540 Red. masses -- 1.0819 1.1163 1.3976 Frc consts -- 0.9200 1.0638 1.3535 IR Inten -- 8.0495 15.4828 2.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 5 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 8 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 9 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 10 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 11 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 12 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 13 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 14 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 18 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 19 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 20 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 21 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 22 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 23 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 43 44 45 A A A Frequencies -- 1284.7724 1287.6877 1301.6485 Red. masses -- 1.5367 1.1839 1.5576 Frc consts -- 1.4945 1.1566 1.5549 IR Inten -- 5.1452 36.4969 5.4412 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.06 0.05 0.05 2 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 0.01 -0.01 0.02 3 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 -0.01 -0.01 -0.02 4 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.06 0.05 -0.05 5 1 0.03 0.01 0.02 0.02 0.01 0.01 -0.11 -0.15 -0.09 6 1 0.03 -0.01 0.02 0.02 -0.01 0.01 0.11 -0.15 0.09 7 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 0.05 -0.01 0.09 8 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 -0.05 -0.01 -0.09 9 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 -0.01 0.00 10 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 0.05 0.02 0.05 11 1 0.01 -0.09 -0.16 -0.19 -0.18 0.34 -0.02 0.02 0.09 12 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 -0.01 0.00 13 1 -0.07 0.03 -0.08 0.30 0.18 0.18 -0.05 0.02 -0.05 14 1 0.01 0.09 -0.16 -0.19 0.18 0.34 0.02 0.03 -0.09 15 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.05 -0.04 0.03 16 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.03 17 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 0.14 0.00 18 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 -0.64 0.00 19 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 -0.61 0.00 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 21 1 0.07 -0.14 0.05 -0.03 0.06 -0.02 0.06 -0.13 0.05 22 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.01 23 1 0.07 0.14 0.05 -0.03 -0.06 -0.02 -0.06 -0.13 -0.05 46 47 48 A A A Frequencies -- 1305.0278 1346.7477 1384.8132 Red. masses -- 1.3365 1.8657 4.6633 Frc consts -- 1.3411 1.9937 5.2690 IR Inten -- 0.2879 20.1883 28.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 2 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 3 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 5 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 6 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 7 1 -0.21 0.01 -0.33 0.02 -0.03 -0.02 0.19 -0.02 -0.08 8 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 9 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 10 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 11 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 12 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 13 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 14 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 15 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 18 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 19 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 20 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 21 1 -0.19 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 22 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 23 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 49 50 51 A A A Frequencies -- 1443.8159 1549.3988 1598.3326 Red. masses -- 3.5459 8.6809 7.9385 Frc consts -- 4.3551 12.2784 11.9487 IR Inten -- 2.2786 20.7978 6.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 2 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 3 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 4 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 5 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 6 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 0.01 -0.02 7 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 8 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 9 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 10 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.05 11 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 12 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 13 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 14 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 20 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 21 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 22 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 -0.26 -0.19 -0.23 23 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 52 53 54 A A A Frequencies -- 2651.0412 2657.0706 2673.2035 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5560 4.5879 IR Inten -- 0.1832 25.9245 76.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.31 0.18 -0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 11 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 12 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 13 1 -0.31 0.17 0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 14 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 19 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 20 6 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 6 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 55 56 57 A A A Frequencies -- 2697.1824 2732.6350 2733.8954 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4589 4.6334 4.6051 IR Inten -- 30.3639 9.0849 43.2895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 8 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 9 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 10 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.16 0.33 11 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 12 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 13 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 14 1 -0.01 0.00 0.00 -0.45 -0.17 -0.14 0.45 0.17 0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 20 6 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 -0.01 -0.01 -0.01 0.01 0.00 0.01 22 6 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 0.01 -0.01 0.01 0.01 0.00 0.01 58 59 60 A A A Frequencies -- 2737.3288 2741.4547 2747.5248 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.1763 38.6142 176.2783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 5 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 0.17 -0.44 0.47 6 1 -0.06 -0.16 -0.17 -0.05 -0.13 -0.13 -0.17 -0.43 -0.46 7 1 -0.10 0.62 0.05 -0.10 0.65 0.06 0.04 -0.23 -0.02 8 1 0.10 0.62 -0.05 -0.10 -0.64 0.06 -0.04 -0.23 0.02 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.03 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 11 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 0.00 -0.01 14 1 0.09 0.03 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.08 -0.07 -0.09 -0.07 -0.07 -0.09 0.04 0.03 0.04 22 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.08 -0.07 0.09 -0.07 0.06 -0.08 -0.04 0.03 -0.04 61 62 63 A A A Frequencies -- 2752.6317 2759.1055 2770.1329 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.5769 75.1945 144.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.17 -0.44 0.46 0.00 0.01 -0.01 -0.04 0.09 -0.10 6 1 0.17 0.44 0.47 0.00 0.01 0.01 -0.04 -0.09 -0.10 7 1 -0.02 0.15 0.01 -0.03 0.15 0.01 0.03 -0.16 -0.01 8 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 0.03 0.16 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 11 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 14 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 0.03 0.02 0.04 21 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 -0.37 -0.34 -0.44 22 6 0.01 0.00 0.01 0.03 -0.03 0.03 0.03 -0.02 0.04 23 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 -0.37 0.34 -0.44 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 949.835601643.964641763.86210 X 0.99984 0.00000 0.01797 Y 0.00000 1.00000 -0.00009 Z -0.01797 0.00009 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90006 1.09780 1.02318 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.4 (Joules/Mol) 112.13466 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.87 239.45 298.99 308.63 (Kelvin) 326.29 371.84 514.81 651.09 745.07 803.08 822.75 1001.86 1108.62 1110.83 1140.18 1193.39 1235.78 1238.29 1342.84 1360.87 1378.18 1407.48 1419.95 1440.22 1450.66 1481.57 1503.71 1515.01 1537.63 1563.06 1595.36 1643.92 1645.35 1681.40 1688.53 1711.69 1715.29 1728.48 1829.87 1844.59 1848.50 1852.69 1872.78 1877.64 1937.67 1992.43 2077.33 2229.24 2299.64 3814.25 3822.93 3846.14 3880.64 3931.65 3933.46 3938.40 3944.34 3953.07 3960.42 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.802 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407434D-66 -66.389942 -152.868491 Total V=0 0.638613D+16 15.805238 36.392905 Vib (Bot) 0.930313D-80 -80.031371 -184.279041 Vib (Bot) 1 0.226564D+01 0.355191 0.817857 Vib (Bot) 2 0.183106D+01 0.262704 0.604897 Vib (Bot) 3 0.121230D+01 0.083612 0.192523 Vib (Bot) 4 0.956617D+00 -0.019262 -0.044352 Vib (Bot) 5 0.924234D+00 -0.034218 -0.078790 Vib (Bot) 6 0.869689D+00 -0.060636 -0.139619 Vib (Bot) 7 0.752131D+00 -0.123707 -0.284845 Vib (Bot) 8 0.512994D+00 -0.289887 -0.667490 Vib (Bot) 9 0.378173D+00 -0.422309 -0.972403 Vib (Bot) 10 0.312312D+00 -0.505411 -1.163752 Vib (Bot) 11 0.278945D+00 -0.554482 -1.276742 Vib (Bot) 12 0.268651D+00 -0.570812 -1.314343 Vib (V=0) 0.145817D+03 2.163809 4.982355 Vib (V=0) 1 0.282015D+01 0.450273 1.036792 Vib (V=0) 2 0.239810D+01 0.379868 0.874678 Vib (V=0) 3 0.181137D+01 0.258006 0.594081 Vib (V=0) 4 0.157941D+01 0.198494 0.457049 Vib (V=0) 5 0.155081D+01 0.190559 0.438779 Vib (V=0) 6 0.150317D+01 0.177009 0.407579 Vib (V=0) 7 0.140316D+01 0.147108 0.338728 Vib (V=0) 8 0.121635D+01 0.085060 0.195858 Vib (V=0) 9 0.112691D+01 0.051889 0.119478 Vib (V=0) 10 0.108952D+01 0.037237 0.085741 Vib (V=0) 11 0.107255D+01 0.030416 0.070036 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594086D+06 5.773849 13.294779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016621 -0.000016910 -0.000011395 2 6 -0.000005461 -0.000010952 0.000004118 3 6 -0.000010210 -0.000006299 -0.000007704 4 6 0.000003228 0.000025908 -0.000001765 5 1 0.000001497 -0.000002256 -0.000002719 6 1 0.000001849 0.000001432 -0.000000813 7 1 0.000001858 0.000001305 0.000001762 8 1 0.000005177 -0.000002824 0.000002956 9 6 -0.000012077 0.000004626 0.000045003 10 1 0.000003228 0.000004435 -0.000004634 11 1 -0.000002002 -0.000006181 0.000001955 12 6 0.000004321 0.000013240 -0.000029439 13 1 -0.000004734 -0.000006185 -0.000000224 14 1 0.000008099 0.000011846 -0.000009136 15 8 -0.000002354 0.000002975 -0.000002477 16 8 -0.000011605 -0.000016494 0.000012750 17 6 -0.000007521 0.000005477 0.000003021 18 1 -0.000001408 -0.000000209 -0.000000372 19 1 0.000004169 0.000002134 0.000005297 20 6 0.000007014 -0.000013284 -0.000006141 21 1 0.000000637 -0.000000940 0.000000605 22 6 -0.000000200 0.000009406 -0.000001257 23 1 -0.000000126 -0.000000250 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045003 RMS 0.000009790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018488 RMS 0.000004267 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 --- -0.09739 0.00097 0.00150 0.00211 0.00249 Eigenvalues --- 0.00732 0.01075 0.01146 0.01340 0.01457 Eigenvalues --- 0.01643 0.01839 0.02095 0.02196 0.02340 Eigenvalues --- 0.02634 0.02815 0.02940 0.03034 0.03144 Eigenvalues --- 0.03263 0.03647 0.03818 0.03962 0.04410 Eigenvalues --- 0.04606 0.04681 0.04921 0.05484 0.05799 Eigenvalues --- 0.05915 0.06831 0.07471 0.07685 0.09245 Eigenvalues --- 0.09949 0.10247 0.10482 0.12640 0.14425 Eigenvalues --- 0.20668 0.20741 0.20990 0.22542 0.23555 Eigenvalues --- 0.24513 0.25156 0.25858 0.26165 0.26388 Eigenvalues --- 0.26517 0.26862 0.27601 0.28414 0.29637 Eigenvalues --- 0.30158 0.31920 0.33289 0.34489 0.40325 Eigenvalues --- 0.48068 0.48711 0.58038 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R26 R11 1 0.59578 0.54297 -0.16241 0.16090 -0.14601 D17 R7 D15 D66 D39 1 -0.14466 -0.14378 0.12448 0.11091 0.09952 Angle between quadratic step and forces= 79.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025693 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05167 0.00000 0.00000 0.00082 0.00082 4.05249 R2 2.64720 0.00002 0.00000 0.00004 0.00004 2.64724 R3 2.02851 0.00000 0.00000 -0.00003 -0.00003 2.02848 R4 2.66900 0.00002 0.00000 0.00001 0.00001 2.66901 R5 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R6 2.84869 0.00000 0.00000 -0.00006 -0.00006 2.84863 R7 2.62802 0.00000 0.00000 -0.00005 -0.00005 2.62797 R8 4.05320 0.00000 0.00000 -0.00071 -0.00071 4.05249 R9 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R10 2.84855 0.00002 0.00000 0.00008 0.00008 2.84863 R11 2.62792 0.00001 0.00000 0.00005 0.00005 2.62797 R12 2.02845 0.00000 0.00000 0.00003 0.00003 2.02848 R13 2.66897 0.00000 0.00000 0.00004 0.00004 2.66901 R14 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R15 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R16 2.91203 0.00000 0.00000 -0.00002 -0.00002 2.91200 R17 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R18 2.09494 -0.00001 0.00000 -0.00001 -0.00001 2.09494 R19 4.53261 0.00000 0.00000 -0.00155 -0.00155 4.53106 R20 4.29288 0.00000 0.00000 -0.00095 -0.00095 4.29193 R21 2.74461 0.00001 0.00000 -0.00002 -0.00002 2.74458 R22 2.74453 0.00001 0.00000 0.00005 0.00005 2.74458 R23 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R24 2.07407 0.00000 0.00000 0.00003 0.00003 2.07410 R25 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R26 2.65759 -0.00001 0.00000 -0.00001 -0.00001 2.65757 R27 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 A1 1.88099 0.00000 0.00000 -0.00009 -0.00009 1.88089 A2 1.53319 0.00000 0.00000 -0.00029 -0.00029 1.53290 A3 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A4 2.30103 0.00000 0.00000 0.00015 0.00015 2.30118 A5 1.90597 0.00000 0.00000 0.00001 0.00001 1.90598 A6 1.94088 0.00000 0.00000 0.00007 0.00007 1.94096 A7 1.71071 0.00000 0.00000 0.00019 0.00019 1.71090 A8 1.69748 0.00000 0.00000 -0.00037 -0.00037 1.69711 A9 1.66912 0.00000 0.00000 -0.00010 -0.00010 1.66902 A10 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A11 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A12 2.09756 0.00000 0.00000 0.00009 0.00009 2.09765 A13 1.71094 0.00000 0.00000 -0.00003 -0.00003 1.71090 A14 1.69676 0.00001 0.00000 0.00035 0.00035 1.69711 A15 1.66894 0.00000 0.00000 0.00008 0.00008 1.66902 A16 2.00373 0.00000 0.00000 -0.00005 -0.00005 2.00368 A17 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A18 2.09772 0.00000 0.00000 -0.00007 -0.00007 2.09765 A19 1.88081 0.00000 0.00000 0.00008 0.00008 1.88089 A20 2.30129 0.00000 0.00000 -0.00012 -0.00012 2.30118 A21 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90598 A22 1.53263 0.00000 0.00000 0.00026 0.00026 1.53289 A23 1.79127 0.00000 0.00000 -0.00002 -0.00002 1.79125 A24 1.94101 0.00000 0.00000 -0.00006 -0.00006 1.94096 A25 1.88384 0.00000 0.00000 -0.00008 -0.00008 1.88375 A26 1.91811 0.00001 0.00000 0.00008 0.00008 1.91820 A27 1.96900 -0.00002 0.00000 -0.00013 -0.00013 1.96886 A28 1.84586 0.00000 0.00000 0.00009 0.00009 1.84595 A29 1.91218 0.00001 0.00000 0.00010 0.00010 1.91228 A30 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93016 A31 1.96872 0.00002 0.00000 0.00015 0.00015 1.96886 A32 1.88373 -0.00001 0.00000 0.00003 0.00003 1.88375 A33 1.91828 0.00000 0.00000 -0.00009 -0.00009 1.91820 A34 1.91220 0.00000 0.00000 0.00008 0.00008 1.91228 A35 1.93028 -0.00001 0.00000 -0.00012 -0.00012 1.93016 A36 1.84600 0.00000 0.00000 -0.00005 -0.00005 1.84595 A37 1.87729 0.00001 0.00000 0.00062 0.00062 1.87791 A38 2.14635 0.00000 0.00000 0.00025 0.00025 2.14660 A39 0.92306 0.00000 0.00000 0.00030 0.00030 0.92336 A40 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A41 1.58213 -0.00001 0.00000 0.00004 0.00004 1.58216 A42 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A43 1.52709 0.00000 0.00000 0.00005 0.00005 1.52713 A44 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A45 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A46 1.89789 0.00000 0.00000 -0.00002 -0.00002 1.89787 A47 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A48 1.89789 0.00000 0.00000 -0.00002 -0.00002 1.89787 A49 2.02280 0.00000 0.00000 0.00003 0.00003 2.02283 A50 1.81232 0.00000 0.00000 -0.00020 -0.00020 1.81213 A51 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A52 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A53 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A54 2.05847 0.00000 0.00000 0.00003 0.00003 2.05849 A55 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A56 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 D1 3.13463 0.00000 0.00000 0.00019 0.00019 3.13482 D2 1.10269 0.00000 0.00000 0.00021 0.00021 1.10290 D3 -1.01710 0.00000 0.00000 0.00022 0.00022 -1.01688 D4 -0.81778 0.00000 0.00000 0.00021 0.00021 -0.81757 D5 -2.84972 0.00000 0.00000 0.00023 0.00023 -2.84949 D6 1.31368 0.00000 0.00000 0.00023 0.00023 1.31391 D7 1.12396 0.00000 0.00000 0.00022 0.00022 1.12418 D8 -0.90798 0.00000 0.00000 0.00024 0.00024 -0.90774 D9 -3.02777 0.00000 0.00000 0.00024 0.00024 -3.02752 D10 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D11 1.80638 0.00000 0.00000 0.00016 0.00016 1.80654 D12 -1.93322 0.00000 0.00000 -0.00025 -0.00025 -1.93347 D13 -1.80673 0.00000 0.00000 0.00020 0.00020 -1.80654 D14 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D15 2.54299 0.00000 0.00000 0.00019 0.00019 2.54318 D16 1.93375 -0.00001 0.00000 -0.00028 -0.00028 1.93347 D17 -2.54329 0.00000 0.00000 0.00012 0.00012 -2.54318 D18 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D19 0.42767 0.00000 0.00000 -0.00006 -0.00006 0.42761 D20 1.95621 0.00000 0.00000 0.00001 0.00001 1.95621 D21 -1.56482 0.00000 0.00000 0.00005 0.00005 -1.56477 D22 -0.03628 0.00000 0.00000 0.00011 0.00011 -0.03617 D23 2.04409 0.00000 0.00000 -0.00036 -0.00036 2.04373 D24 -2.71056 0.00000 0.00000 -0.00030 -0.00030 -2.71085 D25 -1.17300 0.00000 0.00000 -0.00032 -0.00032 -1.17332 D26 2.99518 0.00000 0.00000 -0.00053 -0.00053 2.99466 D27 0.98989 0.00000 0.00000 -0.00044 -0.00044 0.98945 D28 -2.95919 0.00000 0.00000 -0.00035 -0.00035 -2.95954 D29 1.20900 0.00000 0.00000 -0.00056 -0.00056 1.20844 D30 -0.79629 0.00000 0.00000 -0.00047 -0.00047 -0.79676 D31 0.58748 0.00000 0.00000 -0.00065 -0.00065 0.58683 D32 -1.52752 0.00000 0.00000 -0.00086 -0.00086 -1.52837 D33 2.75038 0.00000 0.00000 -0.00077 -0.00077 2.74961 D34 1.16014 0.00000 0.00000 -0.00017 -0.00017 1.15998 D35 -1.80794 0.00000 0.00000 -0.00024 -0.00024 -1.80818 D36 2.95428 0.00000 0.00000 0.00000 0.00000 2.95427 D37 -0.01381 0.00000 0.00000 -0.00008 -0.00008 -0.01389 D38 -0.61634 0.00000 0.00000 0.00032 0.00032 -0.61602 D39 2.69876 0.00000 0.00000 0.00024 0.00024 2.69900 D40 -3.13501 0.00000 0.00000 0.00019 0.00020 -3.13482 D41 0.81738 0.00000 0.00000 0.00020 0.00020 0.81757 D42 -1.12437 0.00000 0.00000 0.00019 0.00019 -1.12418 D43 -1.10311 0.00000 0.00000 0.00021 0.00021 -1.10290 D44 2.84928 0.00000 0.00000 0.00021 0.00021 2.84949 D45 0.90753 0.00000 0.00000 0.00021 0.00021 0.90774 D46 1.01666 0.00000 0.00000 0.00022 0.00022 1.01688 D47 -1.31413 0.00000 0.00000 0.00022 0.00022 -1.31391 D48 3.02730 0.00000 0.00000 0.00022 0.00022 3.02752 D49 -2.99434 0.00000 0.00000 -0.00032 -0.00032 -2.99466 D50 -0.98924 0.00000 0.00000 -0.00021 -0.00021 -0.98945 D51 1.17362 0.00000 0.00000 -0.00030 -0.00030 1.17332 D52 -1.20825 0.00000 0.00000 -0.00019 -0.00019 -1.20844 D53 0.79685 0.00000 0.00000 -0.00009 -0.00009 0.79676 D54 2.95971 0.00000 0.00000 -0.00017 -0.00017 2.95954 D55 1.52897 0.00000 0.00000 -0.00060 -0.00060 1.52837 D56 -2.74911 0.00000 0.00000 -0.00050 -0.00050 -2.74961 D57 -0.58625 0.00000 0.00000 -0.00058 -0.00058 -0.58683 D58 1.80840 0.00000 0.00000 -0.00021 -0.00021 1.80818 D59 -1.15978 0.00000 0.00000 -0.00019 -0.00019 -1.15998 D60 0.01410 0.00000 0.00000 -0.00021 -0.00021 0.01389 D61 -2.95408 0.00000 0.00000 -0.00019 -0.00019 -2.95427 D62 -2.69923 0.00000 0.00000 0.00023 0.00023 -2.69900 D63 0.61578 0.00000 0.00000 0.00025 0.00025 0.61602 D64 0.03581 0.00000 0.00000 0.00036 0.00036 0.03617 D65 -1.95649 0.00001 0.00000 0.00028 0.00028 -1.95621 D66 2.71084 0.00000 0.00000 0.00001 0.00001 2.71085 D67 -0.00074 0.00000 0.00000 0.00074 0.00074 0.00000 D68 2.09799 0.00000 0.00000 0.00092 0.00092 2.09891 D69 -2.15700 0.00000 0.00000 0.00084 0.00084 -2.15617 D70 -2.09978 0.00001 0.00000 0.00086 0.00086 -2.09891 D71 -0.00105 0.00001 0.00000 0.00105 0.00105 0.00000 D72 2.02714 0.00000 0.00000 0.00096 0.00096 2.02810 D73 2.15545 0.00000 0.00000 0.00072 0.00072 2.15617 D74 -2.02901 0.00000 0.00000 0.00090 0.00090 -2.02810 D75 -0.00082 0.00000 0.00000 0.00082 0.00082 0.00000 D76 -0.73148 0.00000 0.00000 -0.00009 -0.00009 -0.73157 D77 -1.72100 -0.00001 0.00000 -0.00078 -0.00078 -1.72178 D78 1.45362 0.00001 0.00000 -0.00005 -0.00005 1.45357 D79 0.46410 0.00001 0.00000 -0.00074 -0.00074 0.46336 D80 -2.76065 0.00001 0.00000 -0.00005 -0.00005 -2.76069 D81 2.53302 0.00000 0.00000 -0.00074 -0.00074 2.53228 D82 0.04195 0.00000 0.00000 0.00001 0.00001 0.04197 D83 -1.83238 0.00000 0.00000 0.00003 0.00003 -1.83236 D84 2.10937 0.00000 0.00000 -0.00012 -0.00012 2.10926 D85 0.23504 0.00000 0.00000 -0.00010 -0.00010 0.23494 D86 1.20822 0.00001 0.00000 0.00105 0.00105 1.20927 D87 -0.32264 0.00000 0.00000 0.00016 0.00016 -0.32248 D88 -0.05694 0.00000 0.00000 -0.00028 -0.00028 -0.05722 D89 -2.08538 0.00000 0.00000 -0.00028 -0.00028 -2.08566 D90 1.98712 0.00000 0.00000 -0.00032 -0.00032 1.98680 D91 0.05711 0.00000 0.00000 0.00011 0.00011 0.05722 D92 2.08554 0.00000 0.00000 0.00012 0.00012 2.08566 D93 -1.98694 0.00000 0.00000 0.00014 0.00014 -1.98680 D94 1.62608 0.00000 0.00000 0.00017 0.00017 1.62625 D95 -2.62867 0.00000 0.00000 0.00017 0.00017 -2.62850 D96 -0.41797 0.00000 0.00000 0.00020 0.00020 -0.41777 D97 -1.56421 0.00000 0.00000 -0.00028 -0.00028 -1.56449 D98 0.45667 0.00000 0.00000 -0.00030 -0.00030 0.45637 D99 2.58783 0.00000 0.00000 -0.00030 -0.00030 2.58753 D100 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D101 2.96999 0.00000 0.00000 -0.00001 -0.00001 2.96997 D102 -2.96991 0.00000 0.00000 -0.00006 -0.00006 -2.96997 D103 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.584049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1441 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4008 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,16) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5075 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1449 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(3,20) 1.3906 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(4,15) 1.4124 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R16 R(9,12) 1.541 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R19 R(14,16) 2.3986 -DE/DX = 0.0 ! ! R20 R(14,19) 2.2717 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4524 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4523 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0976 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0854 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4063 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7726 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.8452 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.6311 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8393 -DE/DX = 0.0 ! ! A5 A(4,1,16) 109.2042 -DE/DX = 0.0 ! ! A6 A(5,1,16) 111.2044 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.0165 -DE/DX = 0.0 ! ! A8 A(1,2,12) 97.2585 -DE/DX = 0.0 ! ! A9 A(1,2,22) 95.6336 -DE/DX = 0.0 ! ! A10 A(8,2,12) 114.8014 -DE/DX = 0.0 ! ! A11 A(8,2,22) 120.6848 -DE/DX = 0.0 ! ! A12 A(12,2,22) 120.1816 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.0294 -DE/DX = 0.0 ! ! A14 A(4,3,9) 97.2172 -DE/DX = 0.0 ! ! A15 A(4,3,20) 95.6233 -DE/DX = 0.0 ! ! A16 A(7,3,9) 114.8054 -DE/DX = 0.0 ! ! A17 A(7,3,20) 120.6874 -DE/DX = 0.0 ! ! A18 A(9,3,20) 120.1907 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.7624 -DE/DX = 0.0 ! ! A20 A(1,4,6) 131.8544 -DE/DX = 0.0 ! ! A21 A(1,4,15) 109.2061 -DE/DX = 0.0 ! ! A22 A(3,4,6) 87.8134 -DE/DX = 0.0 ! ! A23 A(3,4,15) 102.6323 -DE/DX = 0.0 ! ! A24 A(6,4,15) 111.2119 -DE/DX = 0.0 ! ! A25 A(3,9,10) 107.9359 -DE/DX = 0.0 ! ! A26 A(3,9,11) 109.8999 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.8152 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.7598 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.5601 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.5919 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.7991 -DE/DX = 0.0 ! ! A32 A(2,12,13) 107.9295 -DE/DX = 0.0 ! ! A33 A(2,12,14) 109.9096 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.5612 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.5968 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.7678 -DE/DX = 0.0 ! ! A37 A(12,14,16) 107.5608 -DE/DX = 0.0 ! ! A38 A(12,14,19) 122.9769 -DE/DX = 0.0 ! ! A39 A(16,14,19) 52.8873 -DE/DX = 0.0 ! ! A40 A(4,15,17) 107.4016 -DE/DX = 0.0 ! ! A41 A(1,16,14) 90.6491 -DE/DX = 0.0 ! ! A42 A(1,16,17) 107.4028 -DE/DX = 0.0 ! ! A43 A(14,16,17) 87.4955 -DE/DX = 0.0 ! ! A44 A(15,17,16) 106.6728 -DE/DX = 0.0 ! ! A45 A(15,17,18) 108.2052 -DE/DX = 0.0 ! ! A46 A(15,17,19) 108.7412 -DE/DX = 0.0 ! ! A47 A(16,17,18) 108.2062 -DE/DX = 0.0 ! ! A48 A(16,17,19) 108.7414 -DE/DX = 0.0 ! ! A49 A(18,17,19) 115.8978 -DE/DX = 0.0 ! ! A50 A(14,19,17) 103.8385 -DE/DX = 0.0 ! ! A51 A(3,20,21) 121.1544 -DE/DX = 0.0 ! ! A52 A(3,20,22) 117.9436 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.1478 -DE/DX = 0.0 ! ! A54 A(2,22,20) 117.9415 -DE/DX = 0.0 ! ! A55 A(2,22,23) 121.1548 -DE/DX = 0.0 ! ! A56 A(20,22,23) 120.1487 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.6009 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 63.1793 -DE/DX = 0.0 ! ! D3 D(4,1,2,22) -58.2756 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -46.8554 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -163.277 -DE/DX = 0.0 ! ! D6 D(5,1,2,22) 75.2681 -DE/DX = 0.0 ! ! D7 D(16,1,2,8) 64.3983 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -52.0233 -DE/DX = 0.0 ! ! D9 D(16,1,2,22) -173.4782 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0139 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.4982 -DE/DX = 0.0 ! ! D12 D(2,1,4,15) -110.7654 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.5183 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.034 -DE/DX = 0.0 ! ! D15 D(5,1,4,15) 145.7025 -DE/DX = 0.0 ! ! D16 D(16,1,4,3) 110.7959 -DE/DX = 0.0 ! ! D17 D(16,1,4,6) -145.7198 -DE/DX = 0.0 ! ! D18 D(16,1,4,15) 0.0167 -DE/DX = 0.0 ! ! D19 D(2,1,16,14) 24.5035 -DE/DX = 0.0 ! ! D20 D(2,1,16,17) 112.0824 -DE/DX = 0.0 ! ! D21 D(4,1,16,14) -89.6574 -DE/DX = 0.0 ! ! D22 D(4,1,16,17) -2.0785 -DE/DX = 0.0 ! ! D23 D(5,1,16,14) 117.1178 -DE/DX = 0.0 ! ! D24 D(5,1,16,17) -155.3034 -DE/DX = 0.0 ! ! D25 D(1,2,12,9) -67.2082 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 171.6114 -DE/DX = 0.0 ! ! D27 D(1,2,12,14) 56.7166 -DE/DX = 0.0 ! ! D28 D(8,2,12,9) -169.5489 -DE/DX = 0.0 ! ! D29 D(8,2,12,13) 69.2707 -DE/DX = 0.0 ! ! D30 D(8,2,12,14) -45.6241 -DE/DX = 0.0 ! ! D31 D(22,2,12,9) 33.6601 -DE/DX = 0.0 ! ! D32 D(22,2,12,13) -87.5202 -DE/DX = 0.0 ! ! D33 D(22,2,12,14) 157.5849 -DE/DX = 0.0 ! ! D34 D(1,2,22,20) 66.4713 -DE/DX = 0.0 ! ! D35 D(1,2,22,23) -103.5875 -DE/DX = 0.0 ! ! D36 D(8,2,22,20) 169.2675 -DE/DX = 0.0 ! ! D37 D(8,2,22,23) -0.7913 -DE/DX = 0.0 ! ! D38 D(12,2,22,20) -35.3137 -DE/DX = 0.0 ! ! D39 D(12,2,22,23) 154.6275 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) -179.623 -DE/DX = 0.0 ! ! D41 D(7,3,4,6) 46.8323 -DE/DX = 0.0 ! ! D42 D(7,3,4,15) -64.4219 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -63.2036 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 163.2518 -DE/DX = 0.0 ! ! D45 D(9,3,4,15) 51.9976 -DE/DX = 0.0 ! ! D46 D(20,3,4,1) 58.2506 -DE/DX = 0.0 ! ! D47 D(20,3,4,6) -75.2941 -DE/DX = 0.0 ! ! D48 D(20,3,4,15) 173.4517 -DE/DX = 0.0 ! ! D49 D(4,3,9,10) -171.5632 -DE/DX = 0.0 ! ! D50 D(4,3,9,11) -56.6794 -DE/DX = 0.0 ! ! D51 D(4,3,9,12) 67.2433 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -69.2277 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 45.6561 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 169.5788 -DE/DX = 0.0 ! ! D55 D(20,3,9,10) 87.6038 -DE/DX = 0.0 ! ! D56 D(20,3,9,11) -157.5124 -DE/DX = 0.0 ! ! D57 D(20,3,9,12) -33.5897 -DE/DX = 0.0 ! ! D58 D(4,3,20,21) 103.6135 -DE/DX = 0.0 ! ! D59 D(4,3,20,22) -66.4507 -DE/DX = 0.0 ! ! D60 D(7,3,20,21) 0.8078 -DE/DX = 0.0 ! ! D61 D(7,3,20,22) -169.2564 -DE/DX = 0.0 ! ! D62 D(9,3,20,21) -154.6544 -DE/DX = 0.0 ! ! D63 D(9,3,20,22) 35.2813 -DE/DX = 0.0 ! ! D64 D(1,4,15,17) 2.052 -DE/DX = 0.0 ! ! D65 D(3,4,15,17) -112.0987 -DE/DX = 0.0 ! ! D66 D(6,4,15,17) 155.3197 -DE/DX = 0.0 ! ! D67 D(3,9,12,2) -0.0422 -DE/DX = 0.0 ! ! D68 D(3,9,12,13) 120.2061 -DE/DX = 0.0 ! ! D69 D(3,9,12,14) -123.5873 -DE/DX = 0.0 ! ! D70 D(10,9,12,2) -120.3083 -DE/DX = 0.0 ! ! D71 D(10,9,12,13) -0.06 -DE/DX = 0.0 ! ! D72 D(10,9,12,14) 116.1466 -DE/DX = 0.0 ! ! D73 D(11,9,12,2) 123.4983 -DE/DX = 0.0 ! ! D74 D(11,9,12,13) -116.2535 -DE/DX = 0.0 ! ! D75 D(11,9,12,14) -0.0468 -DE/DX = 0.0 ! ! D76 D(2,12,14,16) -41.9107 -DE/DX = 0.0 ! ! D77 D(2,12,14,19) -98.606 -DE/DX = 0.0 ! ! D78 D(9,12,14,16) 83.2864 -DE/DX = 0.0 ! ! D79 D(9,12,14,19) 26.591 -DE/DX = 0.0 ! ! D80 D(13,12,14,16) -158.1733 -DE/DX = 0.0 ! ! D81 D(13,12,14,19) 145.1313 -DE/DX = 0.0 ! ! D82 D(12,14,16,1) 2.4037 -DE/DX = 0.0 ! ! D83 D(12,14,16,17) -104.9877 -DE/DX = 0.0 ! ! D84 D(19,14,16,1) 120.8583 -DE/DX = 0.0 ! ! D85 D(19,14,16,17) 13.4669 -DE/DX = 0.0 ! ! D86 D(12,14,19,17) 69.2262 -DE/DX = 0.0 ! ! D87 D(16,14,19,17) -18.486 -DE/DX = 0.0 ! ! D88 D(4,15,17,16) -3.2623 -DE/DX = 0.0 ! ! D89 D(4,15,17,18) -119.4834 -DE/DX = 0.0 ! ! D90 D(4,15,17,19) 113.8535 -DE/DX = 0.0 ! ! D91 D(1,16,17,15) 3.2723 -DE/DX = 0.0 ! ! D92 D(1,16,17,18) 119.4927 -DE/DX = 0.0 ! ! D93 D(1,16,17,19) -113.8434 -DE/DX = 0.0 ! ! D94 D(14,16,17,15) 93.1677 -DE/DX = 0.0 ! ! D95 D(14,16,17,18) -150.6119 -DE/DX = 0.0 ! ! D96 D(14,16,17,19) -23.9479 -DE/DX = 0.0 ! ! D97 D(15,17,19,14) -89.6229 -DE/DX = 0.0 ! ! D98 D(16,17,19,14) 26.1654 -DE/DX = 0.0 ! ! D99 D(18,17,19,14) 148.272 -DE/DX = 0.0 ! ! D100 D(3,20,22,2) 0.0049 -DE/DX = 0.0 ! ! D101 D(3,20,22,23) 170.1677 -DE/DX = 0.0 ! ! D102 D(21,20,22,2) -170.1632 -DE/DX = 0.0 ! ! 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