Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02332 -0.70352 -0.70243 C 1.09395 -1.35483 0.10133 C 1.09438 1.35483 0.10064 C 2.02352 0.7028 -0.70278 H 2.61792 -1.2489 -1.42838 H 0.93448 -2.4287 0.0088 H 0.93507 2.42866 0.00741 H 2.61823 1.24761 -1.42907 C -2.36133 0.00014 0.35922 C -0.62825 0.70027 -0.99635 C -0.62828 -0.7006 -0.99608 H -2.21813 0.00031 1.4474 H -3.40337 0.00012 0.01255 H -0.36811 1.41628 -1.75258 H -0.36801 -1.41686 -1.75204 O -1.69735 1.16502 -0.19896 O -1.69753 -1.16503 -0.1986 C 0.70337 0.77089 1.43427 H 1.42212 1.14277 2.19419 H -0.28795 1.16095 1.74103 C 0.70317 -0.77009 1.43465 H -0.28825 -1.15974 1.74172 H 1.42194 -1.14177 2.19466 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H12 and H20 Dist= 4.29D+00. Add virtual bond connecting atoms H12 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.1444 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1446 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4524 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4524 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4009 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(12,20) 2.2713 calculate D2E/DX2 analytically ! ! R22 R(12,22) 2.2709 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9425 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1547 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1487 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6852 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 95.6276 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 120.1839 calculate D2E/DX2 analytically ! ! A7 A(6,2,11) 98.0295 calculate D2E/DX2 analytically ! ! A8 A(6,2,21) 114.8016 calculate D2E/DX2 analytically ! ! A9 A(11,2,21) 97.2444 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.687 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 95.627 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.184 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 98.0243 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 114.8057 calculate D2E/DX2 analytically ! ! A15 A(10,3,18) 97.2356 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9452 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1465 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.1538 calculate D2E/DX2 analytically ! ! A19 A(12,9,13) 115.8979 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 108.7398 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 108.7401 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 108.2097 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 108.205 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 106.6721 calculate D2E/DX2 analytically ! ! A25 A(3,10,11) 107.7661 calculate D2E/DX2 analytically ! ! A26 A(3,10,14) 87.8287 calculate D2E/DX2 analytically ! ! A27 A(3,10,16) 102.6387 calculate D2E/DX2 analytically ! ! A28 A(11,10,14) 131.8497 calculate D2E/DX2 analytically ! ! A29 A(11,10,16) 109.2037 calculate D2E/DX2 analytically ! ! A30 A(14,10,16) 111.2047 calculate D2E/DX2 analytically ! ! A31 A(2,11,10) 107.7686 calculate D2E/DX2 analytically ! ! A32 A(2,11,15) 87.8283 calculate D2E/DX2 analytically ! ! A33 A(2,11,17) 102.6346 calculate D2E/DX2 analytically ! ! A34 A(10,11,15) 131.8452 calculate D2E/DX2 analytically ! ! A35 A(10,11,17) 109.2043 calculate D2E/DX2 analytically ! ! A36 A(15,11,17) 111.2093 calculate D2E/DX2 analytically ! ! A37 A(9,12,20) 103.8348 calculate D2E/DX2 analytically ! ! A38 A(9,12,22) 103.8452 calculate D2E/DX2 analytically ! ! A39 A(20,12,22) 61.4503 calculate D2E/DX2 analytically ! ! A40 A(9,16,10) 107.4047 calculate D2E/DX2 analytically ! ! A41 A(9,17,11) 107.4009 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 107.9325 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 109.9042 calculate D2E/DX2 analytically ! ! A44 A(3,18,21) 112.8069 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7636 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.567 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5894 calculate D2E/DX2 analytically ! ! A48 A(12,20,18) 122.9796 calculate D2E/DX2 analytically ! ! A49 A(2,21,18) 112.808 calculate D2E/DX2 analytically ! ! A50 A(2,21,22) 109.9063 calculate D2E/DX2 analytically ! ! A51 A(2,21,23) 107.9279 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5889 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5656 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7669 calculate D2E/DX2 analytically ! ! A55 A(12,22,21) 122.9949 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.2731 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 66.4651 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) -35.3001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.7925 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -103.6005 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) 154.6343 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -170.1651 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.1705 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0045 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,10) -58.2713 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,15) 75.271 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,17) -173.474 calculate D2E/DX2 analytically ! ! D14 D(6,2,11,10) 179.6036 calculate D2E/DX2 analytically ! ! D15 D(6,2,11,15) -46.8542 calculate D2E/DX2 analytically ! ! D16 D(6,2,11,17) 64.4009 calculate D2E/DX2 analytically ! ! D17 D(21,2,11,10) 63.1821 calculate D2E/DX2 analytically ! ! D18 D(21,2,11,15) -163.2757 calculate D2E/DX2 analytically ! ! D19 D(21,2,11,17) -52.0206 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,18) 33.6281 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,22) 157.5464 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,23) -87.5624 calculate D2E/DX2 analytically ! ! D23 D(6,2,21,18) -169.5734 calculate D2E/DX2 analytically ! ! D24 D(6,2,21,22) -45.6551 calculate D2E/DX2 analytically ! ! D25 D(6,2,21,23) 69.2361 calculate D2E/DX2 analytically ! ! D26 D(11,2,21,18) -67.2251 calculate D2E/DX2 analytically ! ! D27 D(11,2,21,22) 56.6933 calculate D2E/DX2 analytically ! ! D28 D(11,2,21,23) 171.5844 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.2596 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.8024 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) -66.4577 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,8) 103.6043 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) 35.2968 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,8) -154.6412 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,11) 58.2531 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,14) -75.2935 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,16) 173.456 calculate D2E/DX2 analytically ! ! D38 D(7,3,10,11) -179.6211 calculate D2E/DX2 analytically ! ! D39 D(7,3,10,14) 46.8323 calculate D2E/DX2 analytically ! ! D40 D(7,3,10,16) -64.4183 calculate D2E/DX2 analytically ! ! D41 D(18,3,10,11) -63.1984 calculate D2E/DX2 analytically ! ! D42 D(18,3,10,14) 163.2549 calculate D2E/DX2 analytically ! ! D43 D(18,3,10,16) 52.0044 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,19) 87.5719 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -157.5394 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) -33.6227 calculate D2E/DX2 analytically ! ! D47 D(7,3,18,19) -69.2419 calculate D2E/DX2 analytically ! ! D48 D(7,3,18,20) 45.6467 calculate D2E/DX2 analytically ! ! D49 D(7,3,18,21) 169.5634 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -171.581 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) -56.6924 calculate D2E/DX2 analytically ! ! D52 D(10,3,18,21) 67.2244 calculate D2E/DX2 analytically ! ! D53 D(13,9,12,20) -148.2464 calculate D2E/DX2 analytically ! ! D54 D(13,9,12,22) 148.2559 calculate D2E/DX2 analytically ! ! D55 D(16,9,12,20) -26.1364 calculate D2E/DX2 analytically ! ! D56 D(16,9,12,22) -89.6341 calculate D2E/DX2 analytically ! ! D57 D(17,9,12,20) 89.6495 calculate D2E/DX2 analytically ! ! D58 D(17,9,12,22) 26.1518 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,10) 113.8195 calculate D2E/DX2 analytically ! ! D60 D(13,9,16,10) -119.5152 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,10) -3.2937 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,11) -113.8157 calculate D2E/DX2 analytically ! ! D63 D(13,9,17,11) 119.5218 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,11) 3.2972 calculate D2E/DX2 analytically ! ! D65 D(3,10,11,2) 0.0095 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,15) -103.4975 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,17) 110.7936 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,2) 103.5169 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0099 calculate D2E/DX2 analytically ! ! D70 D(14,10,11,17) -145.699 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,2) -110.7779 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,15) 145.7151 calculate D2E/DX2 analytically ! ! D73 D(16,10,11,17) 0.0062 calculate D2E/DX2 analytically ! ! D74 D(3,10,16,9) -112.0789 calculate D2E/DX2 analytically ! ! D75 D(11,10,16,9) 2.0781 calculate D2E/DX2 analytically ! ! D76 D(14,10,16,9) 155.322 calculate D2E/DX2 analytically ! ! D77 D(2,11,17,9) 112.0702 calculate D2E/DX2 analytically ! ! D78 D(10,11,17,9) -2.088 calculate D2E/DX2 analytically ! ! D79 D(15,11,17,9) -155.3316 calculate D2E/DX2 analytically ! ! D80 D(9,12,20,18) -69.3013 calculate D2E/DX2 analytically ! ! D81 D(22,12,20,18) 29.1272 calculate D2E/DX2 analytically ! ! D82 D(9,12,22,21) 69.2742 calculate D2E/DX2 analytically ! ! D83 D(20,12,22,21) -29.137 calculate D2E/DX2 analytically ! ! D84 D(3,18,20,12) 98.6539 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,12) -145.0849 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,12) -26.544 calculate D2E/DX2 analytically ! ! D87 D(3,18,21,2) -0.0026 calculate D2E/DX2 analytically ! ! D88 D(3,18,21,22) -123.5439 calculate D2E/DX2 analytically ! ! D89 D(3,18,21,23) 120.2526 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,2) -120.2639 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.1949 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -0.0087 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,2) 123.5355 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.0057 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.2093 calculate D2E/DX2 analytically ! ! D96 D(2,21,22,12) -98.6362 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,12) 26.5642 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,12) 145.1051 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023321 -0.703516 -0.702429 2 6 0 1.093948 -1.354831 0.101326 3 6 0 1.094377 1.354833 0.100637 4 6 0 2.023521 0.702798 -0.702782 5 1 0 2.617917 -1.248895 -1.428375 6 1 0 0.934476 -2.428698 0.008796 7 1 0 0.935068 2.428658 0.007411 8 1 0 2.618232 1.247610 -1.429068 9 6 0 -2.361329 0.000144 0.359215 10 6 0 -0.628247 0.700273 -0.996348 11 6 0 -0.628275 -0.700602 -0.996076 12 1 0 -2.218129 0.000310 1.447403 13 1 0 -3.403369 0.000117 0.012551 14 1 0 -0.368108 1.416283 -1.752579 15 1 0 -0.368014 -1.416857 -1.752041 16 8 0 -1.697354 1.165017 -0.198962 17 8 0 -1.697525 -1.165028 -0.198598 18 6 0 0.703369 0.770885 1.434268 19 1 0 1.422116 1.142770 2.194190 20 1 0 -0.287951 1.160949 1.741030 21 6 0 0.703165 -0.770094 1.434653 22 1 0 -0.288246 -1.159738 1.741715 23 1 0 1.421937 -1.141766 2.194661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390672 0.000000 3 C 2.396800 2.709664 0.000000 4 C 1.406314 2.396775 1.390662 0.000000 5 H 1.085348 2.161872 3.382078 2.165386 0.000000 6 H 2.160481 1.089579 3.788022 3.390963 2.508260 7 H 3.390971 3.787988 1.089574 2.160485 4.291603 8 H 2.165367 3.382048 2.161858 1.085354 2.496505 9 C 4.565893 3.720404 3.720746 4.566012 5.435850 10 C 3.014602 2.897291 2.144588 2.667969 3.810969 11 C 2.667808 2.144378 2.897434 3.014560 3.320432 12 H 4.806979 3.823373 3.823769 4.807118 5.763502 13 H 5.518628 4.697832 4.698163 5.518750 6.316026 14 H 3.363822 3.640555 2.361577 2.707586 4.015548 15 H 2.707217 2.361387 3.640504 3.363528 3.008115 16 O 4.193843 3.772423 2.814170 3.783172 5.095095 17 O 3.783059 2.813948 3.772792 4.193943 4.488031 18 C 2.912320 2.539282 1.507466 2.512851 3.992459 19 H 3.487208 3.275024 2.129636 2.991272 4.502552 20 H 3.845608 3.305665 2.153906 3.394852 4.929153 21 C 2.512840 1.507445 2.539283 2.912281 3.477421 22 H 3.394896 2.153926 3.305730 3.845630 4.301535 23 H 2.991130 2.129560 3.274941 3.487047 3.816836 6 7 8 9 10 6 H 0.000000 7 H 4.857356 0.000000 8 H 4.291588 2.508264 0.000000 9 C 4.109063 4.109462 5.436005 0.000000 10 C 3.639076 2.537479 3.320610 2.308962 0.000000 11 C 2.537375 3.639134 3.810882 2.308968 1.400875 12 H 4.231854 4.232387 5.763699 1.097570 2.998265 13 H 4.971524 4.971908 6.316184 1.098191 3.034699 14 H 4.425274 2.412620 3.008544 3.230798 1.073419 15 H 2.412644 4.425119 4.015141 3.230882 2.262970 16 O 4.459202 2.927290 4.488236 1.452361 1.412374 17 O 2.926996 4.459548 5.095158 1.452383 2.293275 18 C 3.510372 2.199504 3.477450 3.337987 2.772378 19 H 4.215344 2.583162 3.817025 4.357429 3.818288 20 H 4.168996 2.471497 4.301503 2.748777 2.796652 21 C 2.199441 3.510386 3.992431 3.337807 3.137579 22 H 2.471501 4.169040 4.929179 2.748510 3.327496 23 H 2.582986 4.215333 4.502405 4.357284 4.216503 11 12 13 14 15 11 C 0.000000 12 H 2.998250 0.000000 13 H 3.034713 1.861073 0.000000 14 H 2.263004 3.958212 3.786030 0.000000 15 H 1.073424 3.958248 3.786156 2.833140 0.000000 16 O 2.293219 2.082851 2.076588 2.060038 3.293216 17 O 1.412430 2.082873 2.076548 3.293231 2.060146 18 C 3.137694 3.021442 4.413690 3.423536 4.010816 19 H 4.216624 3.887710 5.417611 4.342430 5.032792 20 H 3.327603 2.271318 3.747132 3.503844 4.342009 21 C 2.772365 3.021199 4.413527 4.010775 3.423557 22 H 2.796770 2.270854 3.746900 4.341930 3.504112 23 H 3.818219 3.887520 5.417479 5.032751 4.342356 16 17 18 19 20 16 O 0.000000 17 O 2.330045 0.000000 18 C 2.930231 3.489742 0.000000 19 H 3.931764 4.558895 1.110125 0.000000 20 H 2.397916 3.340543 1.108588 1.769184 0.000000 21 C 3.489390 2.930323 1.540979 2.180100 2.192055 22 H 3.340105 2.398105 2.192060 2.903724 2.320687 23 H 4.558580 3.931828 2.180085 2.284536 2.903790 21 22 23 21 C 0.000000 22 H 1.108605 0.000000 23 H 1.110129 1.769240 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023321 0.703516 -0.702429 2 6 0 -1.093948 1.354831 0.101326 3 6 0 -1.094377 -1.354833 0.100637 4 6 0 -2.023521 -0.702798 -0.702782 5 1 0 -2.617917 1.248895 -1.428375 6 1 0 -0.934476 2.428698 0.008796 7 1 0 -0.935068 -2.428658 0.007411 8 1 0 -2.618232 -1.247610 -1.429068 9 6 0 2.361329 -0.000144 0.359215 10 6 0 0.628247 -0.700273 -0.996348 11 6 0 0.628275 0.700602 -0.996076 12 1 0 2.218129 -0.000310 1.447403 13 1 0 3.403369 -0.000118 0.012551 14 1 0 0.368108 -1.416283 -1.752579 15 1 0 0.368014 1.416857 -1.752041 16 8 0 1.697354 -1.165017 -0.198962 17 8 0 1.697525 1.165028 -0.198598 18 6 0 -0.703369 -0.770885 1.434268 19 1 0 -1.422116 -1.142770 2.194190 20 1 0 0.287951 -1.160949 1.741030 21 6 0 -0.703165 0.770094 1.434653 22 1 0 0.288246 1.159738 1.741715 23 1 0 -1.421937 1.141766 2.194661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999906 1.0977634 1.0231562 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4840001278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499630363 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.08D-07 9.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.90D-10 2.82D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.34D-13 8.03D-08. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.92D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17098 -19.17098 -10.29395 -10.24173 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18861 -10.18106 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16669 -1.08842 -0.99970 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64123 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51100 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40684 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35591 -0.34742 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31336 -0.27962 -0.20300 Alpha occ. eigenvalues -- -0.18442 Alpha virt. eigenvalues -- -0.00012 0.01687 0.07995 0.10680 0.11283 Alpha virt. eigenvalues -- 0.12073 0.12476 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16373 0.16799 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20297 0.22832 0.23496 0.24211 0.25172 Alpha virt. eigenvalues -- 0.30800 0.31193 0.32585 0.35714 0.43451 Alpha virt. eigenvalues -- 0.46899 0.47318 0.48715 0.51054 0.51835 Alpha virt. eigenvalues -- 0.54052 0.54075 0.55056 0.56053 0.57137 Alpha virt. eigenvalues -- 0.60166 0.61517 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68292 0.70208 0.71523 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77036 0.78962 0.79359 0.79977 0.82182 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84418 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87510 0.87974 0.90292 0.90821 Alpha virt. eigenvalues -- 0.92311 0.93555 0.99399 0.99976 1.01848 Alpha virt. eigenvalues -- 1.02578 1.07832 1.08863 1.11294 1.17071 Alpha virt. eigenvalues -- 1.17633 1.21180 1.22000 1.27044 1.27307 Alpha virt. eigenvalues -- 1.33339 1.34017 1.36823 1.39069 1.39571 Alpha virt. eigenvalues -- 1.44398 1.44531 1.47318 1.49363 1.57977 Alpha virt. eigenvalues -- 1.58882 1.61621 1.66091 1.70209 1.70262 Alpha virt. eigenvalues -- 1.72154 1.72803 1.76998 1.80709 1.84708 Alpha virt. eigenvalues -- 1.85553 1.86994 1.89887 1.91280 1.91393 Alpha virt. eigenvalues -- 1.91750 1.92085 1.94471 1.94765 1.96210 Alpha virt. eigenvalues -- 1.99029 2.00951 2.02047 2.05293 2.06066 Alpha virt. eigenvalues -- 2.06308 2.06697 2.08337 2.13529 2.15159 Alpha virt. eigenvalues -- 2.21534 2.25506 2.26584 2.27568 2.28556 Alpha virt. eigenvalues -- 2.30294 2.32466 2.33993 2.36525 2.39037 Alpha virt. eigenvalues -- 2.39818 2.43139 2.43814 2.44544 2.45301 Alpha virt. eigenvalues -- 2.46767 2.47831 2.49600 2.50469 2.52959 Alpha virt. eigenvalues -- 2.55558 2.55572 2.58724 2.58913 2.60646 Alpha virt. eigenvalues -- 2.61883 2.62133 2.63838 2.69590 2.72016 Alpha virt. eigenvalues -- 2.72878 2.75371 2.76316 2.77370 2.80451 Alpha virt. eigenvalues -- 2.81260 2.83926 2.88992 2.89190 2.91820 Alpha virt. eigenvalues -- 2.95897 2.98217 3.06869 3.09742 3.10840 Alpha virt. eigenvalues -- 3.23881 3.25170 3.26128 3.27564 3.28233 Alpha virt. eigenvalues -- 3.33135 3.35189 3.37729 3.41073 3.47759 Alpha virt. eigenvalues -- 3.53477 3.68064 3.77211 4.08006 4.22001 Alpha virt. eigenvalues -- 4.26315 4.37025 4.41051 4.54295 4.54482 Alpha virt. eigenvalues -- 4.60764 4.68642 4.86213 5.12579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882113 0.505146 -0.048927 0.550103 0.378599 -0.040292 2 C 0.505146 5.001720 -0.025236 -0.048920 -0.051760 0.373932 3 C -0.048927 -0.025236 5.001680 0.505185 0.006127 0.000176 4 C 0.550103 -0.048920 0.505185 4.882019 -0.048999 0.007216 5 H 0.378599 -0.051760 0.006127 -0.048999 0.653956 -0.008028 6 H -0.040292 0.373932 0.000176 0.007216 -0.008028 0.641892 7 H 0.007216 0.000176 0.373932 -0.040292 -0.000143 -0.000004 8 H -0.049004 0.006127 -0.051760 0.378597 -0.007980 -0.000143 9 C -0.000137 0.000247 0.000248 -0.000137 0.000000 -0.000081 10 C -0.032293 -0.013143 0.159684 -0.034555 0.000032 0.001970 11 C -0.034590 0.159701 -0.013138 -0.032288 0.001014 -0.014149 12 H -0.000071 0.000880 0.000879 -0.000071 0.000000 0.000016 13 H 0.000013 -0.000126 -0.000126 0.000013 0.000000 0.000001 14 H 0.002433 0.001753 -0.030498 -0.006506 0.000003 -0.000049 15 H -0.006508 -0.030514 0.001753 0.002432 0.000639 -0.002131 16 O 0.001011 -0.000631 -0.020238 0.001012 0.000002 -0.000025 17 O 0.001013 -0.020248 -0.000629 0.001011 -0.000033 0.001414 18 C -0.029153 -0.037043 0.373582 -0.026364 -0.000126 0.005472 19 H 0.002146 0.002093 -0.038574 -0.006214 0.000007 -0.000133 20 H 0.000966 0.001872 -0.033837 0.004067 0.000017 -0.000180 21 C -0.026361 0.373582 -0.037047 -0.029154 0.005258 -0.048574 22 H 0.004068 -0.033838 0.001873 0.000966 -0.000201 -0.001377 23 H -0.006216 -0.038578 0.002092 0.002146 -0.000034 -0.001070 7 8 9 10 11 12 1 C 0.007216 -0.049004 -0.000137 -0.032293 -0.034590 -0.000071 2 C 0.000176 0.006127 0.000247 -0.013143 0.159701 0.000880 3 C 0.373932 -0.051760 0.000248 0.159684 -0.013138 0.000879 4 C -0.040292 0.378597 -0.000137 -0.034555 -0.032288 -0.000071 5 H -0.000143 -0.007980 0.000000 0.000032 0.001014 0.000000 6 H -0.000004 -0.000143 -0.000081 0.001970 -0.014149 0.000016 7 H 0.641890 -0.008028 -0.000081 -0.014145 0.001969 0.000016 8 H -0.008028 0.653967 0.000000 0.001015 0.000032 0.000000 9 C -0.000081 0.000000 4.559971 -0.050602 -0.050587 0.368471 10 C -0.014145 0.001015 -0.050602 4.897935 0.451439 0.005077 11 C 0.001969 0.000032 -0.050587 0.451439 4.897965 0.005073 12 H 0.000016 0.000000 0.368471 0.005077 0.005073 0.674706 13 H 0.000001 0.000000 0.375527 0.002908 0.002911 -0.063816 14 H -0.002129 0.000638 0.005391 0.394473 -0.039753 -0.000373 15 H -0.000049 0.000003 0.005390 -0.039756 0.394470 -0.000373 16 O 0.001413 -0.000033 0.245800 0.205978 -0.033164 -0.047599 17 O -0.000025 0.000002 0.245791 -0.033155 0.205961 -0.047597 18 C -0.048573 0.005258 -0.000274 -0.009612 -0.018412 0.000434 19 H -0.001069 -0.000034 -0.000031 0.002563 0.000420 0.000048 20 H -0.001376 -0.000201 -0.001317 -0.012580 0.001349 -0.002279 21 C 0.005472 -0.000126 -0.000274 -0.018416 -0.009617 0.000433 22 H -0.000180 0.000017 -0.001317 0.001349 -0.012575 -0.002281 23 H -0.000133 0.000006 -0.000031 0.000420 0.002564 0.000048 13 14 15 16 17 18 1 C 0.000013 0.002433 -0.006508 0.001011 0.001013 -0.029153 2 C -0.000126 0.001753 -0.030514 -0.000631 -0.020248 -0.037043 3 C -0.000126 -0.030498 0.001753 -0.020238 -0.000629 0.373582 4 C 0.000013 -0.006506 0.002432 0.001012 0.001011 -0.026364 5 H 0.000000 0.000003 0.000639 0.000002 -0.000033 -0.000126 6 H 0.000001 -0.000049 -0.002131 -0.000025 0.001414 0.005472 7 H 0.000001 -0.002129 -0.000049 0.001413 -0.000025 -0.048573 8 H 0.000000 0.000638 0.000003 -0.000033 0.000002 0.005258 9 C 0.375527 0.005391 0.005390 0.245800 0.245791 -0.000274 10 C 0.002908 0.394473 -0.039756 0.205978 -0.033155 -0.009612 11 C 0.002911 -0.039753 0.394470 -0.033164 0.205961 -0.018412 12 H -0.063816 -0.000373 -0.000373 -0.047599 -0.047597 0.000434 13 H 0.642096 0.000103 0.000103 -0.037316 -0.037321 0.000086 14 H 0.000103 0.581374 -0.001061 -0.036939 0.002428 0.001260 15 H 0.000103 -0.001061 0.581382 0.002429 -0.036930 0.000303 16 O -0.037316 -0.036939 0.002429 8.256452 -0.039999 -0.007998 17 O -0.037321 0.002428 -0.036930 -0.039999 8.256501 0.001206 18 C 0.000086 0.001260 0.000303 -0.007998 0.001206 4.950690 19 H -0.000002 -0.000107 0.000007 0.000090 -0.000033 0.381682 20 H 0.000307 0.000720 -0.000068 0.016059 -0.000036 0.361420 21 C 0.000086 0.000303 0.001262 0.001209 -0.007992 0.343829 22 H 0.000308 -0.000068 0.000719 -0.000036 0.016053 -0.030757 23 H -0.000002 0.000007 -0.000107 -0.000033 0.000090 -0.032721 19 20 21 22 23 1 C 0.002146 0.000966 -0.026361 0.004068 -0.006216 2 C 0.002093 0.001872 0.373582 -0.033838 -0.038578 3 C -0.038574 -0.033837 -0.037047 0.001873 0.002092 4 C -0.006214 0.004067 -0.029154 0.000966 0.002146 5 H 0.000007 0.000017 0.005258 -0.000201 -0.000034 6 H -0.000133 -0.000180 -0.048574 -0.001377 -0.001070 7 H -0.001069 -0.001376 0.005472 -0.000180 -0.000133 8 H -0.000034 -0.000201 -0.000126 0.000017 0.000006 9 C -0.000031 -0.001317 -0.000274 -0.001317 -0.000031 10 C 0.002563 -0.012580 -0.018416 0.001349 0.000420 11 C 0.000420 0.001349 -0.009617 -0.012575 0.002564 12 H 0.000048 -0.002279 0.000433 -0.002281 0.000048 13 H -0.000002 0.000307 0.000086 0.000308 -0.000002 14 H -0.000107 0.000720 0.000303 -0.000068 0.000007 15 H 0.000007 -0.000068 0.001262 0.000719 -0.000107 16 O 0.000090 0.016059 0.001209 -0.000036 -0.000033 17 O -0.000033 -0.000036 -0.007992 0.016053 0.000090 18 C 0.381682 0.361420 0.343829 -0.030757 -0.032721 19 H 0.638821 -0.040863 -0.032722 0.004869 -0.014867 20 H -0.040863 0.645209 -0.030750 -0.015447 0.004869 21 C -0.032722 -0.030750 4.950688 0.361417 0.381683 22 H 0.004869 -0.015447 0.361417 0.645228 -0.040856 23 H -0.014867 0.004869 0.381683 -0.040856 0.638812 Mulliken charges: 1 1 C -0.061273 2 C -0.127192 3 C -0.127201 4 C -0.061264 5 H 0.071650 6 H 0.084145 7 H 0.084141 8 H 0.071647 9 C 0.298032 10 C 0.133413 11 C 0.133406 12 H 0.108380 13 H 0.114246 14 H 0.126599 15 H 0.126604 16 O -0.507445 17 O -0.507471 18 C -0.184188 19 H 0.101904 20 H 0.102079 21 C -0.184188 22 H 0.102064 23 H 0.101911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010377 2 C -0.043047 3 C -0.043060 4 C 0.010383 9 C 0.520658 10 C 0.260012 11 C 0.260010 16 O -0.507445 17 O -0.507471 18 C 0.019794 21 C 0.019787 APT charges: 1 1 C -0.464152 2 C -0.569542 3 C -0.569528 4 C -0.464127 5 H 0.561790 6 H 0.432043 7 H 0.432034 8 H 0.561785 9 C -0.471598 10 C -0.327808 11 C -0.327695 12 H 0.283876 13 H 0.608949 14 H 0.486187 15 H 0.486138 16 O -0.354328 17 O -0.354374 18 C -0.794322 19 H 0.522795 20 H 0.296710 21 C -0.794310 22 H 0.296699 23 H 0.522776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097638 2 C -0.137499 3 C -0.137494 4 C 0.097658 9 C 0.421227 10 C 0.158378 11 C 0.158443 16 O -0.354328 17 O -0.354374 18 C 0.025183 21 C 0.025165 Electronic spatial extent (au): = 1390.9214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3149 Y= -0.0001 Z= -0.1882 Tot= 0.3668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8465 YY= -66.1937 ZZ= -61.7554 XY= -0.0012 XZ= 2.5565 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2480 YY= -1.5952 ZZ= 2.8432 XY= -0.0012 XZ= 2.5565 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9577 YYY= 0.0029 ZZZ= -2.8210 XYY= -5.2240 XXY= -0.0026 XXZ= 1.5649 XZZ= 3.9993 YZZ= -0.0018 YYZ= -5.0496 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5991 YYYY= -455.3371 ZZZZ= -407.7047 XXXY= -0.0095 XXXZ= 19.1432 YYYX= -0.0025 YYYZ= 0.0005 ZZZX= -0.4905 ZZZY= 0.0054 XXYY= -253.8539 XXZZ= -216.7816 YYZZ= -138.1524 XXYZ= -0.0043 YYXZ= 3.4666 ZZXY= 0.0001 N-N= 6.604840001278D+02 E-N=-2.486060416862D+03 KE= 4.958254408390D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.447 -0.003 177.340 1.115 0.009 130.400 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 0.018912218 0.018633242 0.000137666 2 6 -0.019611181 0.000619472 -0.006881615 3 6 -0.019624391 -0.000631777 -0.006867380 4 6 0.018904212 -0.018634566 0.000124346 5 1 -0.000639870 -0.000548116 -0.001837876 6 1 0.004568070 0.000176181 0.000222904 7 1 0.004574263 -0.000173348 0.000229614 8 1 -0.000640147 0.000547661 -0.001834834 9 6 0.020615748 -0.000016673 -0.021304568 10 6 -0.001742857 0.021432215 0.021774785 11 6 -0.001749089 -0.021438518 0.021792587 12 1 -0.007348786 0.000001067 -0.001529561 13 1 -0.000883199 0.000006514 0.008261864 14 1 -0.003219088 -0.005665092 -0.009300180 15 1 -0.003235184 0.005660789 -0.009298565 16 8 -0.007341144 -0.017400316 -0.001419438 17 8 -0.007312659 0.017421238 -0.001441445 18 6 -0.000934801 0.009012998 0.012783796 19 1 -0.004966366 -0.001842785 -0.004977333 20 1 0.008786676 -0.000373415 -0.003229654 21 6 -0.000937332 -0.008996471 0.012800988 22 1 0.008799276 0.000368676 -0.003231806 23 1 -0.004974368 0.001841025 -0.004974295 ------------------------------------------------------------------- Cartesian Forces: Max 0.021792587 RMS 0.010037177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015150623 RMS 0.003630288 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01373 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02867 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04689 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05721 0.06133 0.06362 Eigenvalues --- 0.08172 0.08387 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15413 0.16192 Eigenvalues --- 0.16877 0.18770 0.22949 0.23775 0.25409 Eigenvalues --- 0.25937 0.27435 0.28215 0.29698 0.30201 Eigenvalues --- 0.30833 0.31890 0.33111 0.33752 0.34977 Eigenvalues --- 0.34996 0.35868 0.35957 0.38582 0.38714 Eigenvalues --- 0.40528 0.40837 0.43171 Eigenvectors required to have negative eigenvalues: R5 R9 D70 D72 R16 1 -0.55282 -0.55273 0.18550 -0.18550 0.13844 D79 D76 D66 D68 D34 1 0.13785 -0.13783 -0.11666 0.11664 0.11487 RFO step: Lambda0=4.226408683D-03 Lambda=-1.42588455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03213379 RMS(Int)= 0.00051865 Iteration 2 RMS(Cart)= 0.00053886 RMS(Int)= 0.00021895 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.01515 0.00000 -0.00330 -0.00355 2.62444 R2 2.65755 -0.01391 0.00000 -0.00266 -0.00319 2.65436 R3 2.05101 0.00115 0.00000 0.00261 0.00261 2.05362 R4 2.05901 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R5 4.05229 0.00088 0.00000 0.17392 0.17410 4.22638 R6 2.84866 0.00287 0.00000 0.00806 0.00818 2.85684 R7 2.62797 0.01515 0.00000 -0.00329 -0.00354 2.62443 R8 2.05900 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R9 4.05268 0.00088 0.00000 0.17385 0.17402 4.22671 R10 2.84870 0.00286 0.00000 0.00803 0.00815 2.85684 R11 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R12 2.07411 -0.00216 0.00000 -0.00073 -0.00099 2.07311 R13 2.07528 -0.00177 0.00000 0.00063 0.00063 2.07591 R14 2.74457 -0.01297 0.00000 -0.03725 -0.03729 2.70727 R15 2.74461 -0.01297 0.00000 -0.03728 -0.03732 2.70728 R16 2.64727 0.00395 0.00000 -0.01716 -0.01660 2.63067 R17 2.02847 0.00199 0.00000 0.00329 0.00329 2.03176 R18 2.66900 -0.00839 0.00000 -0.02624 -0.02643 2.64257 R19 2.02848 0.00199 0.00000 0.00328 0.00328 2.03176 R20 2.66911 -0.00842 0.00000 -0.02632 -0.02651 2.64259 R21 4.29217 0.00201 0.00000 0.05689 0.05696 4.34913 R22 4.29129 0.00201 0.00000 0.05694 0.05701 4.34830 R23 2.09783 -0.00724 0.00000 -0.01595 -0.01595 2.08188 R24 2.09493 -0.00778 0.00000 -0.01726 -0.01711 2.07782 R25 2.91203 0.00323 0.00000 0.02041 0.02034 2.93236 R26 2.09496 -0.00779 0.00000 -0.01728 -0.01713 2.07783 R27 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08188 A1 2.05849 -0.00018 0.00000 0.00589 0.00566 2.06414 A2 2.11455 -0.00012 0.00000 -0.00872 -0.00880 2.10575 A3 2.09699 -0.00006 0.00000 -0.00192 -0.00207 2.09493 A4 2.10635 -0.00134 0.00000 -0.01286 -0.01330 2.09305 A5 1.66902 0.00669 0.00000 0.03218 0.03195 1.70096 A6 2.09761 -0.00056 0.00000 0.00018 0.00070 2.09831 A7 1.71094 0.00004 0.00000 0.00547 0.00599 1.71693 A8 2.00367 0.00028 0.00000 0.01048 0.01043 2.01410 A9 1.69723 -0.00308 0.00000 -0.03410 -0.03417 1.66307 A10 2.10639 -0.00134 0.00000 -0.01288 -0.01332 2.09307 A11 1.66901 0.00668 0.00000 0.03218 0.03195 1.70095 A12 2.09761 -0.00056 0.00000 0.00020 0.00072 2.09832 A13 1.71085 0.00005 0.00000 0.00551 0.00604 1.71688 A14 2.00374 0.00027 0.00000 0.01045 0.01041 2.01414 A15 1.69708 -0.00308 0.00000 -0.03408 -0.03414 1.66294 A16 2.05853 -0.00018 0.00000 0.00588 0.00564 2.06417 A17 2.09695 -0.00006 0.00000 -0.00189 -0.00204 2.09491 A18 2.11453 -0.00012 0.00000 -0.00872 -0.00880 2.10573 A19 2.02280 -0.00533 0.00000 -0.05780 -0.05761 1.96519 A20 1.89787 -0.00032 0.00000 0.00802 0.00778 1.90565 A21 1.89787 -0.00031 0.00000 0.00801 0.00778 1.90565 A22 1.88861 0.00121 0.00000 0.01822 0.01785 1.90646 A23 1.88853 0.00122 0.00000 0.01826 0.01790 1.90643 A24 1.86178 0.00434 0.00000 0.01031 0.01037 1.87215 A25 1.88087 -0.00065 0.00000 -0.00873 -0.00868 1.87219 A26 1.53290 0.00296 0.00000 0.00520 0.00449 1.53739 A27 1.79138 0.00529 0.00000 0.01981 0.01965 1.81103 A28 2.30121 -0.00516 0.00000 -0.03943 -0.03922 2.26199 A29 1.90596 -0.00240 0.00000 -0.00167 -0.00183 1.90414 A30 1.94089 0.00405 0.00000 0.03591 0.03581 1.97670 A31 1.88092 -0.00065 0.00000 -0.00873 -0.00868 1.87223 A32 1.53289 0.00297 0.00000 0.00522 0.00451 1.53741 A33 1.79131 0.00529 0.00000 0.01981 0.01965 1.81096 A34 2.30113 -0.00516 0.00000 -0.03941 -0.03920 2.26194 A35 1.90598 -0.00241 0.00000 -0.00167 -0.00183 1.90415 A36 1.94097 0.00404 0.00000 0.03587 0.03578 1.97674 A37 1.81226 -0.00012 0.00000 -0.00160 -0.00161 1.81065 A38 1.81244 -0.00012 0.00000 -0.00159 -0.00160 1.81084 A39 1.07251 -0.00019 0.00000 -0.00557 -0.00577 1.06674 A40 1.87457 0.00018 0.00000 -0.00421 -0.00420 1.87036 A41 1.87450 0.00019 0.00000 -0.00417 -0.00416 1.87034 A42 1.88378 0.00027 0.00000 -0.00569 -0.00572 1.87806 A43 1.91819 -0.00006 0.00000 0.00346 0.00384 1.92203 A44 1.96885 -0.00114 0.00000 -0.00096 -0.00133 1.96752 A45 1.84592 -0.00037 0.00000 -0.00164 -0.00176 1.84416 A46 1.91230 0.00043 0.00000 -0.00307 -0.00280 1.90951 A47 1.93015 0.00091 0.00000 0.00748 0.00730 1.93745 A48 2.14640 -0.00057 0.00000 0.00471 0.00483 2.15123 A49 1.96887 -0.00114 0.00000 -0.00097 -0.00133 1.96754 A50 1.91823 -0.00006 0.00000 0.00345 0.00383 1.92206 A51 1.88370 0.00027 0.00000 -0.00566 -0.00569 1.87800 A52 1.93014 0.00092 0.00000 0.00748 0.00730 1.93744 A53 1.91228 0.00043 0.00000 -0.00306 -0.00278 1.90950 A54 1.84598 -0.00038 0.00000 -0.00167 -0.00180 1.84419 A55 2.14667 -0.00057 0.00000 0.00470 0.00482 2.15149 D1 2.95437 0.00063 0.00000 0.01206 0.01174 2.96612 D2 1.16003 -0.00332 0.00000 -0.01170 -0.01201 1.14802 D3 -0.61610 -0.00368 0.00000 0.00865 0.00846 -0.60764 D4 -0.01383 0.00296 0.00000 0.04319 0.04304 0.02921 D5 -1.80817 -0.00100 0.00000 0.01943 0.01929 -1.78889 D6 2.69888 -0.00135 0.00000 0.03978 0.03976 2.73864 D7 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D8 -2.96994 0.00231 0.00000 0.03149 0.03177 -2.93817 D9 2.97004 -0.00231 0.00000 -0.03151 -0.03179 2.93824 D10 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D11 -1.01703 0.00253 0.00000 0.01781 0.01756 -0.99946 D12 1.31373 -0.00201 0.00000 -0.02484 -0.02490 1.28883 D13 -3.02769 0.00305 0.00000 0.01406 0.01413 -3.01356 D14 3.13467 0.00237 0.00000 0.02259 0.02227 -3.12624 D15 -0.81776 -0.00217 0.00000 -0.02005 -0.02019 -0.83795 D16 1.12401 0.00290 0.00000 0.01885 0.01883 1.14284 D17 1.10274 0.00275 0.00000 0.01814 0.01775 1.12048 D18 -2.84970 -0.00178 0.00000 -0.02450 -0.02471 -2.87441 D19 -0.90793 0.00328 0.00000 0.01440 0.01431 -0.89362 D20 0.58692 0.00320 0.00000 -0.01047 -0.01029 0.57663 D21 2.74970 0.00352 0.00000 0.00115 0.00117 2.75087 D22 -1.52825 0.00319 0.00000 -0.00213 -0.00209 -1.53034 D23 -2.95961 -0.00124 0.00000 -0.01902 -0.01888 -2.97849 D24 -0.79683 -0.00091 0.00000 -0.00739 -0.00742 -0.80425 D25 1.20840 -0.00124 0.00000 -0.01067 -0.01068 1.19772 D26 -1.17330 -0.00267 0.00000 -0.02752 -0.02710 -1.20039 D27 0.98948 -0.00234 0.00000 -0.01589 -0.01564 0.97385 D28 2.99471 -0.00267 0.00000 -0.01917 -0.01890 2.97582 D29 -2.95414 -0.00064 0.00000 -0.01215 -0.01183 -2.96597 D30 0.01400 -0.00296 0.00000 -0.04324 -0.04309 -0.02908 D31 -1.15991 0.00332 0.00000 0.01166 0.01198 -1.14793 D32 1.80824 0.00100 0.00000 -0.01943 -0.01928 1.78895 D33 0.61604 0.00368 0.00000 -0.00866 -0.00847 0.60757 D34 -2.69900 0.00135 0.00000 -0.03974 -0.03973 -2.73873 D35 1.01671 -0.00252 0.00000 -0.01778 -0.01754 0.99917 D36 -1.31412 0.00201 0.00000 0.02490 0.02496 -1.28916 D37 3.02738 -0.00305 0.00000 -0.01403 -0.01410 3.01328 D38 -3.13498 -0.00237 0.00000 -0.02258 -0.02225 3.12595 D39 0.81738 0.00217 0.00000 0.02010 0.02024 0.83762 D40 -1.12431 -0.00290 0.00000 -0.01883 -0.01881 -1.14313 D41 -1.10302 -0.00275 0.00000 -0.01813 -0.01774 -1.12076 D42 2.84934 0.00178 0.00000 0.02454 0.02475 2.87409 D43 0.90765 -0.00328 0.00000 -0.01439 -0.01430 0.89335 D44 1.52842 -0.00319 0.00000 0.00209 0.00206 1.53048 D45 -2.74958 -0.00352 0.00000 -0.00116 -0.00117 -2.75075 D46 -0.58683 -0.00320 0.00000 0.01047 0.01029 -0.57654 D47 -1.20850 0.00124 0.00000 0.01071 0.01072 -1.19778 D48 0.79669 0.00092 0.00000 0.00746 0.00749 0.80418 D49 2.95944 0.00124 0.00000 0.01909 0.01895 2.97839 D50 -2.99465 0.00267 0.00000 0.01916 0.01888 -2.97577 D51 -0.98947 0.00235 0.00000 0.01591 0.01566 -0.97381 D52 1.17329 0.00267 0.00000 0.02754 0.02711 1.20040 D53 -2.58739 -0.00012 0.00000 -0.00313 -0.00323 -2.59062 D54 2.58755 0.00012 0.00000 0.00316 0.00326 2.59082 D55 -0.45617 -0.00252 0.00000 -0.01361 -0.01376 -0.46993 D56 -1.56441 -0.00229 0.00000 -0.00732 -0.00727 -1.57168 D57 1.56468 0.00228 0.00000 0.00729 0.00724 1.57192 D58 0.45644 0.00252 0.00000 0.01358 0.01373 0.47017 D59 1.98652 0.00030 0.00000 -0.00145 -0.00153 1.98499 D60 -2.08593 -0.00575 0.00000 -0.05603 -0.05635 -2.14229 D61 -0.05749 -0.00150 0.00000 -0.02045 -0.02048 -0.07796 D62 -1.98646 -0.00029 0.00000 0.00143 0.00152 -1.98494 D63 2.08605 0.00574 0.00000 0.05599 0.05631 2.14236 D64 0.05755 0.00150 0.00000 0.02044 0.02047 0.07802 D65 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D66 -1.80637 -0.00083 0.00000 0.02260 0.02228 -1.78410 D67 1.93371 0.00467 0.00000 0.01786 0.01760 1.95132 D68 1.80671 0.00083 0.00000 -0.02268 -0.02235 1.78436 D69 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00012 D70 -2.54293 0.00550 0.00000 -0.00480 -0.00473 -2.54766 D71 -1.93344 -0.00468 0.00000 -0.01790 -0.01764 -1.95108 D72 2.54321 -0.00551 0.00000 0.00472 0.00465 2.54786 D73 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D74 -1.95615 -0.00004 0.00000 0.01366 0.01364 -1.94251 D75 0.03627 0.00081 0.00000 0.01266 0.01257 0.04884 D76 2.71088 -0.00638 0.00000 -0.00864 -0.00890 2.70198 D77 1.95599 0.00004 0.00000 -0.01364 -0.01362 1.94238 D78 -0.03644 -0.00081 0.00000 -0.01262 -0.01254 -0.04898 D79 -2.71105 0.00639 0.00000 0.00868 0.00894 -2.70211 D80 -1.20954 -0.00074 0.00000 -0.02252 -0.02262 -1.23216 D81 0.50837 -0.00085 0.00000 -0.02447 -0.02460 0.48377 D82 1.20906 0.00074 0.00000 0.02252 0.02262 1.23168 D83 -0.50854 0.00085 0.00000 0.02448 0.02461 -0.48393 D84 1.72184 -0.00030 0.00000 0.02623 0.02625 1.74809 D85 -2.53221 -0.00021 0.00000 0.02038 0.02048 -2.51173 D86 -0.46328 0.00056 0.00000 0.01970 0.01995 -0.44333 D87 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D88 -2.15625 0.00023 0.00000 -0.00944 -0.00959 -2.16584 D89 2.09880 -0.00010 0.00000 -0.00994 -0.00999 2.08882 D90 -2.09900 0.00011 0.00000 0.00997 0.01002 -2.08898 D91 2.02798 0.00033 0.00000 0.00053 0.00043 2.02842 D92 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D93 2.15610 -0.00023 0.00000 0.00945 0.00960 2.16570 D94 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D95 -2.02823 -0.00033 0.00000 -0.00049 -0.00039 -2.02862 D96 -1.72153 0.00030 0.00000 -0.02625 -0.02627 -1.74780 D97 0.46363 -0.00056 0.00000 -0.01973 -0.01998 0.44365 D98 2.53256 0.00021 0.00000 -0.02041 -0.02051 2.51206 Item Value Threshold Converged? Maximum Force 0.015151 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.122283 0.001800 NO RMS Displacement 0.032135 0.001200 NO Predicted change in Energy=-5.071243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072681 -0.702669 -0.677394 2 6 0 1.134410 -1.360043 0.107628 3 6 0 1.134810 1.360019 0.106932 4 6 0 2.072868 0.701956 -0.677759 5 1 0 2.657435 -1.246804 -1.414256 6 1 0 0.999177 -2.435497 0.006162 7 1 0 0.999777 2.435434 0.004803 8 1 0 2.657738 1.245536 -1.414942 9 6 0 -2.384074 0.000139 0.351325 10 6 0 -0.689688 0.695885 -1.003408 11 6 0 -0.689726 -0.696206 -1.003141 12 1 0 -2.236434 0.000300 1.438389 13 1 0 -3.445845 0.000140 0.069542 14 1 0 -0.418617 1.381096 -1.786337 15 1 0 -0.418590 -1.381689 -1.785811 16 8 0 -1.746718 1.153619 -0.210535 17 8 0 -1.746859 -1.153596 -0.210181 18 6 0 0.709575 0.776265 1.435042 19 1 0 1.412421 1.142437 2.200309 20 1 0 -0.275396 1.170632 1.723631 21 6 0 0.709385 -0.775475 1.435444 22 1 0 -0.275662 -1.169445 1.724332 23 1 0 1.412230 -1.141412 2.200824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388795 0.000000 3 C 2.397802 2.720062 0.000000 4 C 1.404625 2.397785 1.388791 0.000000 5 H 1.086732 2.156052 3.380522 2.163749 0.000000 6 H 2.149966 1.088663 3.799276 3.385879 2.486041 7 H 3.385883 3.799255 1.088660 2.149967 4.280237 8 H 2.163741 3.380501 2.156042 1.086734 2.492340 9 C 4.627620 3.780107 3.780416 4.627730 5.485340 10 C 3.113345 2.964553 2.236677 2.781689 3.891795 11 C 2.781554 2.236506 2.964668 3.113302 3.416967 12 H 4.851718 3.870922 3.871292 4.851853 5.800242 13 H 5.613019 4.778104 4.778397 5.613127 6.403636 14 H 3.431967 3.675981 2.449092 2.810279 4.062807 15 H 2.809997 2.448957 3.675935 3.431722 3.101319 16 O 4.272186 3.836746 2.906303 3.874472 5.158250 17 O 3.874340 2.906085 3.837036 4.272238 4.566869 18 C 2.916795 2.550750 1.511777 2.515556 4.000684 19 H 3.481599 3.273989 2.122883 2.985547 4.508171 20 H 3.845471 3.317127 2.153663 3.391265 4.928674 21 C 2.515544 1.511774 2.550738 2.916764 3.483940 22 H 3.391295 2.153685 3.317168 3.845487 4.296484 23 H 2.985437 2.122841 3.273912 3.481478 3.824977 6 7 8 9 10 6 H 0.000000 7 H 4.870931 0.000000 8 H 4.280230 2.486034 0.000000 9 C 4.183043 4.183442 5.485488 0.000000 10 C 3.698250 2.626178 3.417124 2.278225 0.000000 11 C 2.626066 3.698315 3.891716 2.278221 1.392091 12 H 4.295760 4.296290 5.800433 1.097044 2.972984 13 H 5.068981 5.069359 6.403783 1.098526 3.038370 14 H 4.448548 2.516277 3.101656 3.215535 1.075161 15 H 2.516295 4.448426 4.062469 3.215576 2.236507 16 O 4.524230 3.038529 4.567087 1.432628 1.398386 17 O 3.038221 4.524529 5.158271 1.432633 2.273192 18 C 3.527179 2.209670 3.483958 3.368602 2.812550 19 H 4.217424 2.581155 3.825111 4.374581 3.857729 20 H 4.192661 2.485993 4.296455 2.774851 2.798887 21 C 2.209638 3.527180 4.000658 3.368439 3.173374 22 H 2.486003 4.192693 4.928692 2.774613 3.330382 23 H 2.581049 4.217399 4.508056 4.374439 4.249803 11 12 13 14 15 11 C 0.000000 12 H 2.972960 0.000000 13 H 3.038378 1.826586 0.000000 14 H 2.236533 3.950938 3.809914 0.000000 15 H 1.075163 3.950939 3.809995 2.762785 0.000000 16 O 2.273172 2.070969 2.072677 2.073344 3.266988 17 O 1.398400 2.070976 2.072657 3.266981 2.073388 18 C 3.173477 3.046490 4.442350 3.466399 4.037750 19 H 4.249909 3.898608 5.426579 4.393518 5.060926 20 H 3.330471 2.301458 3.762686 3.519188 4.341778 21 C 2.812560 3.046257 4.442207 4.037705 3.466455 22 H 2.799020 2.301020 3.762488 4.341716 3.519457 23 H 3.857697 3.898405 5.426454 5.060880 4.393507 16 17 18 19 20 16 O 0.000000 17 O 2.307215 0.000000 18 C 2.980553 3.530608 0.000000 19 H 3.973972 4.589475 1.101684 0.000000 20 H 2.430242 3.362569 1.099534 1.754065 0.000000 21 C 3.530311 2.980636 1.551740 2.181207 2.200040 22 H 3.362193 2.430435 2.200038 2.901892 2.340077 23 H 4.589202 3.974033 2.181199 2.283849 2.901954 21 22 23 21 C 0.000000 22 H 1.099539 0.000000 23 H 1.101684 1.754084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068591 0.702637 -0.707027 2 6 0 -1.141407 1.360034 0.091038 3 6 0 -1.141770 -1.360027 0.090389 4 6 0 -2.068759 -0.701989 -0.707369 5 1 0 -2.642980 1.246751 -1.452012 6 1 0 -1.004778 2.435489 -0.008546 7 1 0 -1.005310 -2.435442 -0.009820 8 1 0 -2.643248 -1.245589 -1.452654 9 6 0 2.373335 -0.000106 0.383985 10 6 0 0.698084 -0.695895 -0.994318 11 6 0 0.698104 0.696195 -0.994077 12 1 0 2.210494 -0.000248 1.468876 13 1 0 3.438946 -0.000101 0.117092 14 1 0 0.438005 -1.381124 -1.780952 15 1 0 0.437943 1.381661 -1.780479 16 8 0 1.743918 -1.153603 -0.186718 17 8 0 1.744030 1.153612 -0.186407 18 6 0 -0.735172 -0.776244 1.424310 19 1 0 -1.448657 -1.142409 2.179670 20 1 0 0.245667 -1.170594 1.726664 21 6 0 -0.735003 0.775496 1.424684 22 1 0 0.245899 1.169482 1.727324 23 1 0 -1.448496 1.141440 2.180145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071053 1.0593991 0.9900840 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3680849187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000009 0.006057 -0.000005 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504733733 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008186990 0.005891463 0.001103034 2 6 -0.008430259 0.000414325 -0.003590150 3 6 -0.008437966 -0.000420531 -0.003586978 4 6 0.008182859 -0.005890460 0.001095967 5 1 -0.000666317 -0.000149109 -0.000992307 6 1 0.002396702 -0.000084969 0.000487944 7 1 0.002400478 0.000086304 0.000492066 8 1 -0.000665977 0.000148934 -0.000990770 9 6 0.007004334 -0.000005576 -0.007647077 10 6 0.000591348 0.009504181 0.008763642 11 6 0.000592522 -0.009504326 0.008770101 12 1 -0.003872933 0.000001169 0.000276630 13 1 -0.000487490 0.000002641 0.003695163 14 1 -0.001425998 -0.002889095 -0.004094916 15 1 -0.001434615 0.002886297 -0.004095288 16 8 -0.003940756 -0.005640377 -0.001330249 17 8 -0.003931868 0.005646215 -0.001335727 18 6 0.000184377 0.002797113 0.004851387 19 1 -0.001563228 -0.000607280 -0.001514121 20 1 0.003347614 0.000513886 -0.001850967 21 6 0.000184923 -0.002789983 0.004856748 22 1 0.003352015 -0.000517528 -0.001851915 23 1 -0.001566755 0.000606706 -0.001512219 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504326 RMS 0.004021785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596623 RMS 0.001382303 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04688 0.04963 0.05228 Eigenvalues --- 0.05242 0.05359 0.05575 0.06133 0.06361 Eigenvalues --- 0.08169 0.08344 0.08766 0.09375 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15411 0.16197 Eigenvalues --- 0.16874 0.18781 0.22946 0.23772 0.25403 Eigenvalues --- 0.25928 0.27432 0.28212 0.29685 0.30201 Eigenvalues --- 0.30816 0.31889 0.33141 0.33765 0.34977 Eigenvalues --- 0.34998 0.35867 0.35957 0.38582 0.38713 Eigenvalues --- 0.40524 0.40836 0.43116 Eigenvectors required to have negative eigenvalues: R5 R9 D70 D72 D79 1 -0.55633 -0.55625 0.18164 -0.18164 0.14240 D76 R16 D66 D68 D34 1 -0.14239 0.13466 -0.11338 0.11335 0.11041 RFO step: Lambda0=6.993399045D-04 Lambda=-3.61486351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707751 RMS(Int)= 0.00035380 Iteration 2 RMS(Cart)= 0.00034739 RMS(Int)= 0.00016635 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62444 0.00560 0.00000 -0.00442 -0.00454 2.61990 R2 2.65436 -0.00452 0.00000 0.00328 0.00302 2.65738 R3 2.05362 0.00039 0.00000 0.00139 0.00139 2.05502 R4 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R5 4.22638 0.00088 0.00000 0.12403 0.12416 4.35054 R6 2.85684 0.00117 0.00000 0.00487 0.00491 2.86175 R7 2.62443 0.00560 0.00000 -0.00441 -0.00454 2.61990 R8 2.05727 -0.00026 0.00000 -0.00059 -0.00059 2.05668 R9 4.22671 0.00088 0.00000 0.12393 0.12406 4.35077 R10 2.85684 0.00117 0.00000 0.00486 0.00489 2.86174 R11 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R12 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R13 2.07591 -0.00048 0.00000 0.00040 0.00040 2.07631 R14 2.70727 -0.00386 0.00000 -0.01442 -0.01452 2.69275 R15 2.70728 -0.00386 0.00000 -0.01443 -0.01454 2.69275 R16 2.63067 0.00233 0.00000 -0.00763 -0.00722 2.62345 R17 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R18 2.64257 -0.00209 0.00000 -0.01132 -0.01132 2.63125 R19 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R20 2.64259 -0.00210 0.00000 -0.01135 -0.01134 2.63125 R21 4.34913 0.00150 0.00000 0.07070 0.07069 4.41982 R22 4.34830 0.00150 0.00000 0.07095 0.07094 4.41924 R23 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R24 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06912 R25 2.93236 0.00126 0.00000 0.01148 0.01141 2.94378 R26 2.07783 -0.00234 0.00000 -0.00871 -0.00871 2.06911 R27 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 A1 2.06414 -0.00013 0.00000 0.00330 0.00318 2.06733 A2 2.10575 -0.00009 0.00000 -0.00656 -0.00677 2.09898 A3 2.09493 0.00001 0.00000 -0.00322 -0.00348 2.09144 A4 2.09305 -0.00068 0.00000 -0.01191 -0.01235 2.08070 A5 1.70096 0.00289 0.00000 0.02303 0.02291 1.72387 A6 2.09831 -0.00032 0.00000 0.00065 0.00089 2.09919 A7 1.71693 0.00019 0.00000 0.01671 0.01693 1.73386 A8 2.01410 0.00021 0.00000 0.00488 0.00498 2.01908 A9 1.66307 -0.00129 0.00000 -0.02507 -0.02504 1.63803 A10 2.09307 -0.00068 0.00000 -0.01193 -0.01237 2.08070 A11 1.70095 0.00289 0.00000 0.02303 0.02291 1.72386 A12 2.09832 -0.00032 0.00000 0.00066 0.00089 2.09921 A13 1.71688 0.00019 0.00000 0.01676 0.01699 1.73387 A14 2.01414 0.00021 0.00000 0.00486 0.00495 2.01910 A15 1.66294 -0.00129 0.00000 -0.02503 -0.02500 1.63794 A16 2.06417 -0.00013 0.00000 0.00329 0.00317 2.06734 A17 2.09491 0.00001 0.00000 -0.00320 -0.00347 2.09144 A18 2.10573 -0.00009 0.00000 -0.00655 -0.00676 2.09897 A19 1.96519 -0.00218 0.00000 -0.04353 -0.04350 1.92169 A20 1.90565 -0.00010 0.00000 0.01100 0.01106 1.91671 A21 1.90565 -0.00010 0.00000 0.01099 0.01105 1.91670 A22 1.90646 0.00050 0.00000 0.01031 0.01023 1.91669 A23 1.90643 0.00050 0.00000 0.01034 0.01027 1.91670 A24 1.87215 0.00157 0.00000 0.00299 0.00265 1.87481 A25 1.87219 -0.00033 0.00000 -0.00640 -0.00638 1.86581 A26 1.53739 0.00138 0.00000 0.00817 0.00766 1.54505 A27 1.81103 0.00227 0.00000 0.03085 0.03078 1.84181 A28 2.26199 -0.00235 0.00000 -0.03745 -0.03727 2.22472 A29 1.90414 -0.00093 0.00000 -0.00067 -0.00091 1.90323 A30 1.97670 0.00165 0.00000 0.02273 0.02225 1.99895 A31 1.87223 -0.00033 0.00000 -0.00640 -0.00638 1.86585 A32 1.53741 0.00138 0.00000 0.00820 0.00770 1.54510 A33 1.81096 0.00227 0.00000 0.03086 0.03079 1.84175 A34 2.26194 -0.00235 0.00000 -0.03742 -0.03724 2.22469 A35 1.90415 -0.00093 0.00000 -0.00068 -0.00092 1.90323 A36 1.97674 0.00165 0.00000 0.02269 0.02221 1.99895 A37 1.81065 -0.00016 0.00000 -0.00348 -0.00346 1.80719 A38 1.81084 -0.00016 0.00000 -0.00353 -0.00351 1.80732 A39 1.06674 -0.00022 0.00000 -0.00685 -0.00695 1.05979 A40 1.87036 0.00010 0.00000 -0.00283 -0.00298 1.86738 A41 1.87034 0.00011 0.00000 -0.00281 -0.00296 1.86738 A42 1.87806 0.00005 0.00000 -0.00055 -0.00058 1.87747 A43 1.92203 0.00002 0.00000 -0.00782 -0.00758 1.91445 A44 1.96752 -0.00038 0.00000 -0.00017 -0.00035 1.96717 A45 1.84416 -0.00013 0.00000 -0.00024 -0.00030 1.84386 A46 1.90951 0.00016 0.00000 -0.00216 -0.00200 1.90751 A47 1.93745 0.00029 0.00000 0.01060 0.01046 1.94791 A48 2.15123 0.00003 0.00000 0.00475 0.00455 2.15578 A49 1.96754 -0.00038 0.00000 -0.00017 -0.00035 1.96719 A50 1.92206 0.00002 0.00000 -0.00783 -0.00759 1.91447 A51 1.87800 0.00005 0.00000 -0.00052 -0.00055 1.87745 A52 1.93744 0.00029 0.00000 0.01060 0.01047 1.94790 A53 1.90950 0.00016 0.00000 -0.00215 -0.00199 1.90751 A54 1.84419 -0.00013 0.00000 -0.00026 -0.00032 1.84386 A55 2.15149 0.00004 0.00000 0.00468 0.00448 2.15597 D1 2.96612 0.00042 0.00000 0.02237 0.02208 2.98820 D2 1.14802 -0.00142 0.00000 -0.00856 -0.00867 1.13935 D3 -0.60764 -0.00161 0.00000 0.00672 0.00660 -0.60103 D4 0.02921 0.00158 0.00000 0.05832 0.05813 0.08734 D5 -1.78889 -0.00027 0.00000 0.02739 0.02738 -1.76151 D6 2.73864 -0.00045 0.00000 0.04266 0.04265 2.78129 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D8 -2.93817 0.00116 0.00000 0.03609 0.03625 -2.90192 D9 2.93824 -0.00116 0.00000 -0.03613 -0.03630 2.90195 D10 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 -0.99946 0.00105 0.00000 0.01186 0.01174 -0.98773 D12 1.28883 -0.00102 0.00000 -0.02654 -0.02658 1.26225 D13 -3.01356 0.00119 0.00000 0.00110 0.00119 -3.01237 D14 -3.12624 0.00098 0.00000 0.01429 0.01396 -3.11229 D15 -0.83795 -0.00109 0.00000 -0.02412 -0.02436 -0.86231 D16 1.14284 0.00112 0.00000 0.00353 0.00341 1.14626 D17 1.12048 0.00099 0.00000 0.01161 0.01138 1.13186 D18 -2.87441 -0.00107 0.00000 -0.02680 -0.02694 -2.90135 D19 -0.89362 0.00114 0.00000 0.00085 0.00084 -0.89278 D20 0.57663 0.00145 0.00000 -0.00749 -0.00737 0.56926 D21 2.75087 0.00157 0.00000 0.00030 0.00028 2.75115 D22 -1.53034 0.00145 0.00000 -0.00435 -0.00430 -1.53465 D23 -2.97849 -0.00070 0.00000 -0.02641 -0.02640 -3.00489 D24 -0.80425 -0.00058 0.00000 -0.01862 -0.01875 -0.82300 D25 1.19772 -0.00070 0.00000 -0.02327 -0.02333 1.17439 D26 -1.20039 -0.00110 0.00000 -0.01933 -0.01913 -1.21952 D27 0.97385 -0.00097 0.00000 -0.01155 -0.01147 0.96237 D28 2.97582 -0.00109 0.00000 -0.01620 -0.01606 2.95976 D29 -2.96597 -0.00042 0.00000 -0.02248 -0.02218 -2.98815 D30 -0.02908 -0.00158 0.00000 -0.05839 -0.05820 -0.08728 D31 -1.14793 0.00142 0.00000 0.00852 0.00864 -1.13929 D32 1.78895 0.00027 0.00000 -0.02739 -0.02738 1.76158 D33 0.60757 0.00161 0.00000 -0.00671 -0.00659 0.60098 D34 -2.73873 0.00045 0.00000 -0.04261 -0.04260 -2.78133 D35 0.99917 -0.00105 0.00000 -0.01178 -0.01165 0.98752 D36 -1.28916 0.00102 0.00000 0.02666 0.02670 -1.26246 D37 3.01328 -0.00119 0.00000 -0.00101 -0.00110 3.01217 D38 3.12595 -0.00097 0.00000 -0.01421 -0.01387 3.11208 D39 0.83762 0.00109 0.00000 0.02424 0.02448 0.86210 D40 -1.14313 -0.00112 0.00000 -0.00344 -0.00333 -1.14645 D41 -1.12076 -0.00099 0.00000 -0.01154 -0.01131 -1.13207 D42 2.87409 0.00107 0.00000 0.02691 0.02705 2.90114 D43 0.89335 -0.00114 0.00000 -0.00077 -0.00076 0.89259 D44 1.53048 -0.00145 0.00000 0.00431 0.00426 1.53473 D45 -2.75075 -0.00157 0.00000 -0.00033 -0.00031 -2.75106 D46 -0.57654 -0.00144 0.00000 0.00747 0.00736 -0.56918 D47 -1.19778 0.00070 0.00000 0.02333 0.02340 -1.17439 D48 0.80418 0.00058 0.00000 0.01870 0.01883 0.82301 D49 2.97839 0.00070 0.00000 0.02650 0.02649 3.00488 D50 -2.97577 0.00109 0.00000 0.01618 0.01604 -2.95973 D51 -0.97381 0.00097 0.00000 0.01155 0.01148 -0.96234 D52 1.20040 0.00110 0.00000 0.01935 0.01914 1.21954 D53 -2.59062 -0.00014 0.00000 -0.00412 -0.00416 -2.59477 D54 2.59082 0.00014 0.00000 0.00407 0.00411 2.59493 D55 -0.46993 -0.00102 0.00000 -0.01218 -0.01223 -0.48215 D56 -1.57168 -0.00075 0.00000 -0.00399 -0.00396 -1.57564 D57 1.57192 0.00075 0.00000 0.00391 0.00388 1.57580 D58 0.47017 0.00102 0.00000 0.01209 0.01214 0.48231 D59 1.98499 -0.00030 0.00000 -0.02211 -0.02213 1.96286 D60 -2.14229 -0.00275 0.00000 -0.06235 -0.06241 -2.20470 D61 -0.07796 -0.00100 0.00000 -0.04279 -0.04296 -0.12092 D62 -1.98494 0.00030 0.00000 0.02208 0.02210 -1.96284 D63 2.14236 0.00275 0.00000 0.06230 0.06236 2.20473 D64 0.07802 0.00100 0.00000 0.04277 0.04294 0.12095 D65 0.00015 0.00000 0.00000 -0.00005 -0.00004 0.00010 D66 -1.78410 -0.00045 0.00000 0.01301 0.01298 -1.77112 D67 1.95132 0.00203 0.00000 0.03223 0.03205 1.98337 D68 1.78436 0.00044 0.00000 -0.01316 -0.01312 1.77124 D69 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00001 D70 -2.54766 0.00247 0.00000 0.01911 0.01897 -2.52869 D71 -1.95108 -0.00203 0.00000 -0.03231 -0.03213 -1.98321 D72 2.54786 -0.00247 0.00000 -0.01925 -0.01911 2.52875 D73 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D74 -1.94251 0.00022 0.00000 0.01921 0.01915 -1.92336 D75 0.04884 0.00056 0.00000 0.02671 0.02674 0.07558 D76 2.70198 -0.00280 0.00000 -0.01001 -0.01054 2.69144 D77 1.94238 -0.00022 0.00000 -0.01915 -0.01909 1.92329 D78 -0.04898 -0.00056 0.00000 -0.02665 -0.02667 -0.07565 D79 -2.70211 0.00280 0.00000 0.01011 0.01063 -2.69148 D80 -1.23216 -0.00049 0.00000 -0.02930 -0.02930 -1.26145 D81 0.48377 -0.00063 0.00000 -0.03270 -0.03268 0.45109 D82 1.23168 0.00049 0.00000 0.02943 0.02943 1.26111 D83 -0.48393 0.00063 0.00000 0.03275 0.03273 -0.45120 D84 1.74809 0.00022 0.00000 0.02836 0.02839 1.77648 D85 -2.51173 0.00021 0.00000 0.02376 0.02386 -2.48787 D86 -0.44333 0.00048 0.00000 0.02663 0.02686 -0.41647 D87 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D88 -2.16584 0.00003 0.00000 0.00233 0.00225 -2.16359 D89 2.08882 -0.00008 0.00000 -0.00222 -0.00227 2.08655 D90 -2.08898 0.00008 0.00000 0.00228 0.00232 -2.08665 D91 2.02842 0.00010 0.00000 0.00460 0.00457 2.03298 D92 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D93 2.16570 -0.00003 0.00000 -0.00230 -0.00222 2.16348 D94 -0.00009 0.00000 0.00000 0.00002 0.00003 -0.00007 D95 -2.02862 -0.00010 0.00000 -0.00453 -0.00449 -2.03311 D96 -1.74780 -0.00022 0.00000 -0.02845 -0.02848 -1.77628 D97 0.44365 -0.00048 0.00000 -0.02674 -0.02696 0.41669 D98 2.51206 -0.00021 0.00000 -0.02386 -0.02397 2.48809 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115959 0.001800 NO RMS Displacement 0.027036 0.001200 NO Predicted change in Energy=-1.615467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111175 -0.703455 -0.658227 2 6 0 1.167987 -1.363594 0.114234 3 6 0 1.168322 1.363544 0.113534 4 6 0 2.111333 0.702769 -0.658596 5 1 0 2.678259 -1.244669 -1.411943 6 1 0 1.060540 -2.442051 0.014812 7 1 0 1.061102 2.441967 0.013505 8 1 0 2.678534 1.243457 -1.412603 9 6 0 -2.414301 0.000169 0.344061 10 6 0 -0.730805 0.693968 -1.002578 11 6 0 -0.730855 -0.694303 -1.002286 12 1 0 -2.261853 0.000359 1.431567 13 1 0 -3.488527 0.000183 0.113274 14 1 0 -0.453058 1.348649 -1.810766 15 1 0 -0.453137 -1.349321 -1.810212 16 8 0 -1.796692 1.148569 -0.230572 17 8 0 -1.796812 -1.148506 -0.230142 18 6 0 0.719859 0.779269 1.436716 19 1 0 1.409568 1.142142 2.210058 20 1 0 -0.262300 1.182634 1.704168 21 6 0 0.719700 -0.778511 1.437125 22 1 0 -0.262524 -1.181530 1.704856 23 1 0 1.409383 -1.141116 2.210614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386392 0.000000 3 C 2.399390 2.727138 0.000000 4 C 1.406224 2.399380 1.386391 0.000000 5 H 1.087468 2.150414 3.377835 2.163667 0.000000 6 H 2.139984 1.088347 3.808400 3.383421 2.467057 7 H 3.383424 3.808394 1.088346 2.139980 4.270643 8 H 2.163665 3.377824 2.150409 1.087468 2.488126 9 C 4.688241 3.839981 3.840198 4.688319 5.528774 10 C 3.185627 3.014339 2.302329 2.862892 3.943046 11 C 2.862795 2.302209 3.014409 3.185588 3.477468 12 H 4.897547 3.919125 3.919386 4.897645 5.834412 13 H 5.696226 4.852115 4.852319 5.696302 6.473423 14 H 3.480627 3.699955 2.516351 2.884572 4.085279 15 H 2.884426 2.516296 3.699942 3.480490 3.158357 16 O 4.345607 3.901176 2.992646 3.956590 5.210414 17 O 3.956475 2.992473 3.901350 4.345618 4.629489 18 C 2.919421 2.557663 1.514367 2.516423 4.005811 19 H 3.482174 3.275599 2.121940 2.985749 4.519440 20 H 3.843387 3.325190 2.146980 3.383350 4.924311 21 C 2.516413 1.514372 2.557646 2.919397 3.488616 22 H 3.383365 2.146995 3.325210 3.843395 4.285630 23 H 2.985684 2.121928 3.275542 3.482099 3.839752 6 7 8 9 10 6 H 0.000000 7 H 4.884018 0.000000 8 H 4.270642 2.467043 0.000000 9 C 4.259972 4.260290 5.528888 0.000000 10 C 3.752147 2.701640 3.477593 2.264719 0.000000 11 C 2.701518 3.752217 3.942995 2.264715 1.388271 12 H 4.360144 4.360548 5.834554 1.098139 2.958084 13 H 5.164127 5.164435 6.473537 1.098738 3.054750 14 H 4.471366 2.610745 3.158554 3.210631 1.076531 15 H 2.610745 4.471324 4.085090 3.210636 2.214589 16 O 4.595273 3.146337 4.629670 1.424944 1.392397 17 O 3.146064 4.595491 5.210415 1.424941 2.264451 18 C 3.537623 2.215071 3.488625 3.409377 2.839341 19 H 4.217507 2.576007 3.839820 4.405453 3.886268 20 H 4.212145 2.489107 4.285612 2.806995 2.790119 21 C 2.215064 3.537616 4.005788 3.409266 3.197547 22 H 2.489108 4.212170 4.924321 2.806834 3.326706 23 H 2.575980 4.217472 4.519362 4.405351 4.274639 11 12 13 14 15 11 C 0.000000 12 H 2.958065 0.000000 13 H 3.054757 1.800729 0.000000 14 H 2.214602 3.949980 3.838537 0.000000 15 H 1.076532 3.949965 3.838561 2.697970 0.000000 16 O 2.264449 2.073033 2.073482 2.083842 3.246514 17 O 1.392398 2.073025 2.073481 3.246510 2.083845 18 C 3.197611 3.081775 4.479843 3.499438 4.055781 19 H 4.274704 3.922888 5.449028 4.436106 5.083270 20 H 3.326760 2.338867 3.786513 3.524018 4.335676 21 C 2.839353 3.081612 4.479746 4.055732 3.499510 22 H 2.790222 2.338561 3.786380 4.335631 3.524229 23 H 3.886256 3.922736 5.448939 5.083219 4.436145 16 17 18 19 20 16 O 0.000000 17 O 2.297075 0.000000 18 C 3.041259 3.581671 0.000000 19 H 4.029493 4.634924 1.097922 0.000000 20 H 2.469562 3.395659 1.094929 1.747199 0.000000 21 C 3.581491 3.041301 1.557780 2.182259 2.209463 22 H 3.395425 2.469685 2.209458 2.906987 2.364164 23 H 4.634756 4.029520 2.182256 2.283258 2.907031 21 22 23 21 C 0.000000 22 H 1.094928 0.000000 23 H 1.097921 1.747198 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104111 0.703334 -0.714003 2 6 0 -1.181558 1.363574 0.082905 3 6 0 -1.181802 -1.363563 0.082458 4 6 0 -2.104222 -0.702890 -0.714241 5 1 0 -2.651215 1.244460 -1.482408 6 1 0 -1.071565 2.442025 -0.013764 7 1 0 -1.071962 -2.441993 -0.014616 8 1 0 -2.651406 -1.243666 -1.482836 9 6 0 2.393493 -0.000062 0.406888 10 6 0 0.745971 -0.694038 -0.983444 11 6 0 0.745976 0.694233 -0.983284 12 1 0 2.212530 -0.000153 1.490013 13 1 0 3.473411 -0.000067 0.204399 14 1 0 0.489568 -1.348804 -1.798586 15 1 0 0.489561 1.349166 -1.798290 16 8 0 1.791222 -1.148534 -0.183661 17 8 0 1.791270 1.148541 -0.183449 18 6 0 -0.768268 -0.779149 1.416908 19 1 0 -1.478044 -1.141969 2.171900 20 1 0 0.206537 -1.182460 1.710107 21 6 0 -0.768162 0.778631 1.417171 22 1 0 0.206680 1.181704 1.710573 23 1 0 -1.477936 1.141289 2.172242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111142 1.0259239 0.9602638 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3291551098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000037 0.005004 -0.000009 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506453304 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267951 0.000220779 0.000014705 2 6 -0.000906442 -0.000063925 -0.000512898 3 6 -0.000907643 0.000063338 -0.000514091 4 6 0.001266388 -0.000219899 0.000013707 5 1 -0.000000989 0.000008736 -0.000051092 6 1 0.000276558 -0.000079564 0.000316665 7 1 0.000277112 0.000079898 0.000317818 8 1 -0.000000805 -0.000008674 -0.000050818 9 6 -0.000119639 -0.000000203 -0.000633154 10 6 0.000470066 0.001292376 0.001051437 11 6 0.000471002 -0.001292122 0.001052579 12 1 -0.000229801 0.000001429 0.000347374 13 1 -0.000045985 -0.000000001 0.000213537 14 1 -0.000248903 -0.000350492 -0.000515620 15 1 -0.000250593 0.000349926 -0.000515888 16 8 -0.001307330 -0.000043438 -0.000324100 17 8 -0.001308387 0.000043034 -0.000323805 18 6 0.000443719 -0.000046851 0.000431394 19 1 -0.000001828 -0.000010841 0.000039657 20 1 0.000206757 0.000216616 -0.000414380 21 6 0.000443864 0.000047379 0.000432061 22 1 0.000207253 -0.000218344 -0.000415147 23 1 -0.000002324 0.000010844 0.000040061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308387 RMS 0.000515421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960343 RMS 0.000239180 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01765 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02857 0.03064 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04685 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05420 0.06137 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09301 0.11109 Eigenvalues --- 0.11644 0.12039 0.12653 0.15403 0.16187 Eigenvalues --- 0.16865 0.18770 0.22900 0.23765 0.25389 Eigenvalues --- 0.25894 0.27430 0.28192 0.29663 0.30200 Eigenvalues --- 0.30798 0.31878 0.33141 0.33759 0.34977 Eigenvalues --- 0.34997 0.35867 0.35955 0.38581 0.38712 Eigenvalues --- 0.40516 0.40818 0.43030 Eigenvectors required to have negative eigenvalues: R5 R9 D72 D70 D79 1 0.55858 0.55851 0.17876 -0.17875 -0.14479 D76 R16 D66 D68 D3 1 0.14477 -0.13278 0.11099 -0.11094 0.10567 RFO step: Lambda0=2.249168723D-06 Lambda=-2.06864469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851286 RMS(Int)= 0.00008791 Iteration 2 RMS(Cart)= 0.00008036 RMS(Int)= 0.00005041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61990 0.00096 0.00000 0.00047 0.00047 2.62037 R2 2.65738 -0.00007 0.00000 0.00183 0.00183 2.65921 R3 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R4 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R5 4.35054 0.00063 0.00000 0.02186 0.02188 4.37243 R6 2.86175 0.00008 0.00000 0.00074 0.00070 2.86245 R7 2.61990 0.00096 0.00000 0.00048 0.00048 2.62038 R8 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R9 4.35077 0.00063 0.00000 0.02161 0.02163 4.37240 R10 2.86174 0.00008 0.00000 0.00076 0.00071 2.86245 R11 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R12 2.07518 0.00025 0.00000 0.00181 0.00185 2.07703 R13 2.07631 0.00000 0.00000 -0.00096 -0.00096 2.07536 R14 2.69275 -0.00014 0.00000 0.00076 0.00073 2.69348 R15 2.69275 -0.00014 0.00000 0.00077 0.00074 2.69349 R16 2.62345 0.00083 0.00000 0.00190 0.00198 2.62543 R17 2.03435 0.00011 0.00000 0.00053 0.00053 2.03487 R18 2.63125 0.00052 0.00000 0.00097 0.00104 2.63229 R19 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R20 2.63125 0.00052 0.00000 0.00096 0.00103 2.63228 R21 4.41982 0.00049 0.00000 -0.01007 -0.01008 4.40973 R22 4.41924 0.00049 0.00000 -0.00957 -0.00958 4.40966 R23 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R24 2.06912 0.00016 0.00000 -0.00016 -0.00022 2.06889 R25 2.94378 -0.00003 0.00000 0.00035 0.00029 2.94407 R26 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R27 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 A1 2.06733 -0.00010 0.00000 0.00023 0.00022 2.06755 A2 2.09898 0.00007 0.00000 0.00010 0.00010 2.09908 A3 2.09144 0.00001 0.00000 -0.00059 -0.00059 2.09086 A4 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08012 A5 1.72387 0.00057 0.00000 0.00444 0.00447 1.72834 A6 2.09919 -0.00011 0.00000 -0.00061 -0.00061 2.09858 A7 1.73386 0.00002 0.00000 0.00597 0.00597 1.73983 A8 2.01908 0.00000 0.00000 -0.00183 -0.00182 2.01726 A9 1.63803 -0.00026 0.00000 -0.00364 -0.00366 1.63436 A10 2.08070 -0.00004 0.00000 -0.00055 -0.00058 2.08011 A11 1.72386 0.00057 0.00000 0.00447 0.00449 1.72836 A12 2.09921 -0.00011 0.00000 -0.00064 -0.00064 2.09857 A13 1.73387 0.00002 0.00000 0.00598 0.00597 1.73984 A14 2.01910 0.00000 0.00000 -0.00186 -0.00185 2.01725 A15 1.63794 -0.00026 0.00000 -0.00356 -0.00358 1.63436 A16 2.06734 -0.00010 0.00000 0.00021 0.00021 2.06755 A17 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A18 2.09897 0.00007 0.00000 0.00010 0.00011 2.09908 A19 1.92169 0.00017 0.00000 -0.00297 -0.00304 1.91865 A20 1.91671 -0.00022 0.00000 0.00259 0.00272 1.91942 A21 1.91670 -0.00022 0.00000 0.00259 0.00272 1.91942 A22 1.91669 -0.00005 0.00000 -0.00021 -0.00017 1.91652 A23 1.91670 -0.00005 0.00000 -0.00021 -0.00018 1.91652 A24 1.87481 0.00037 0.00000 -0.00173 -0.00199 1.87281 A25 1.86581 -0.00010 0.00000 -0.00133 -0.00134 1.86448 A26 1.54505 0.00013 0.00000 -0.00030 -0.00034 1.54471 A27 1.84181 0.00052 0.00000 0.01909 0.01914 1.86095 A28 2.22472 -0.00023 0.00000 -0.00771 -0.00770 2.21702 A29 1.90323 -0.00016 0.00000 -0.00082 -0.00094 1.90229 A30 1.99895 0.00010 0.00000 -0.00071 -0.00077 1.99818 A31 1.86585 -0.00010 0.00000 -0.00137 -0.00138 1.86447 A32 1.54510 0.00013 0.00000 -0.00036 -0.00040 1.54470 A33 1.84175 0.00052 0.00000 0.01912 0.01916 1.86091 A34 2.22469 -0.00023 0.00000 -0.00767 -0.00766 2.21703 A35 1.90323 -0.00016 0.00000 -0.00081 -0.00093 1.90230 A36 1.99895 0.00010 0.00000 -0.00071 -0.00076 1.99819 A37 1.80719 0.00012 0.00000 0.01601 0.01595 1.82314 A38 1.80732 0.00012 0.00000 0.01590 0.01583 1.82316 A39 1.05979 -0.00017 0.00000 0.00530 0.00530 1.06508 A40 1.86738 -0.00004 0.00000 -0.00128 -0.00153 1.86584 A41 1.86738 -0.00004 0.00000 -0.00128 -0.00153 1.86584 A42 1.87747 -0.00004 0.00000 0.00163 0.00165 1.87912 A43 1.91445 0.00000 0.00000 -0.00500 -0.00503 1.90942 A44 1.96717 0.00007 0.00000 0.00046 0.00047 1.96764 A45 1.84386 0.00003 0.00000 0.00030 0.00032 1.84418 A46 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90751 A47 1.94791 -0.00006 0.00000 0.00261 0.00261 1.95052 A48 2.15578 0.00020 0.00000 -0.00252 -0.00255 2.15323 A49 1.96719 0.00007 0.00000 0.00044 0.00045 1.96764 A50 1.91447 0.00000 0.00000 -0.00502 -0.00505 1.90941 A51 1.87745 -0.00004 0.00000 0.00165 0.00167 1.87912 A52 1.94790 -0.00006 0.00000 0.00262 0.00262 1.95052 A53 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A54 1.84386 0.00003 0.00000 0.00030 0.00032 1.84418 A55 2.15597 0.00020 0.00000 -0.00269 -0.00272 2.15325 D1 2.98820 0.00014 0.00000 0.00826 0.00826 2.99646 D2 1.13935 -0.00022 0.00000 -0.00145 -0.00146 1.13789 D3 -0.60103 -0.00024 0.00000 0.00027 0.00028 -0.60075 D4 0.08734 0.00024 0.00000 0.00956 0.00956 0.09690 D5 -1.76151 -0.00012 0.00000 -0.00015 -0.00016 -1.76167 D6 2.78129 -0.00014 0.00000 0.00157 0.00158 2.78288 D7 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D8 -2.90192 0.00009 0.00000 0.00118 0.00119 -2.90073 D9 2.90195 -0.00009 0.00000 -0.00123 -0.00123 2.90071 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.98773 0.00012 0.00000 0.00188 0.00189 -0.98584 D12 1.26225 -0.00010 0.00000 -0.00672 -0.00672 1.25554 D13 -3.01237 0.00010 0.00000 -0.00562 -0.00560 -3.01797 D14 -3.11229 -0.00001 0.00000 -0.00051 -0.00053 -3.11282 D15 -0.86231 -0.00022 0.00000 -0.00911 -0.00913 -0.87144 D16 1.14626 -0.00002 0.00000 -0.00801 -0.00801 1.13824 D17 1.13186 0.00004 0.00000 0.00122 0.00121 1.13306 D18 -2.90135 -0.00017 0.00000 -0.00738 -0.00740 -2.90874 D19 -0.89278 0.00003 0.00000 -0.00629 -0.00628 -0.89906 D20 0.56926 0.00028 0.00000 -0.00022 -0.00022 0.56904 D21 2.75115 0.00025 0.00000 -0.00029 -0.00031 2.75084 D22 -1.53465 0.00026 0.00000 -0.00162 -0.00162 -1.53627 D23 -3.00489 -0.00010 0.00000 -0.00763 -0.00763 -3.01253 D24 -0.82300 -0.00013 0.00000 -0.00771 -0.00772 -0.83072 D25 1.17439 -0.00012 0.00000 -0.00903 -0.00903 1.16536 D26 -1.21952 -0.00021 0.00000 -0.00309 -0.00310 -1.22262 D27 0.96237 -0.00024 0.00000 -0.00316 -0.00319 0.95918 D28 2.95976 -0.00023 0.00000 -0.00449 -0.00450 2.95526 D29 -2.98815 -0.00014 0.00000 -0.00831 -0.00831 -2.99647 D30 -0.08728 -0.00024 0.00000 -0.00964 -0.00964 -0.09692 D31 -1.13929 0.00022 0.00000 0.00142 0.00143 -1.13787 D32 1.76158 0.00012 0.00000 0.00009 0.00010 1.76168 D33 0.60098 0.00024 0.00000 -0.00020 -0.00021 0.60077 D34 -2.78133 0.00014 0.00000 -0.00153 -0.00154 -2.78287 D35 0.98752 -0.00011 0.00000 -0.00172 -0.00172 0.98580 D36 -1.26246 0.00010 0.00000 0.00689 0.00689 -1.25557 D37 3.01217 -0.00010 0.00000 0.00578 0.00575 3.01793 D38 3.11208 0.00001 0.00000 0.00068 0.00070 3.11278 D39 0.86210 0.00022 0.00000 0.00929 0.00931 0.87141 D40 -1.14645 0.00003 0.00000 0.00818 0.00818 -1.13827 D41 -1.13207 -0.00004 0.00000 -0.00105 -0.00104 -1.13311 D42 2.90114 0.00017 0.00000 0.00756 0.00757 2.90871 D43 0.89259 -0.00003 0.00000 0.00645 0.00644 0.89903 D44 1.53473 -0.00026 0.00000 0.00153 0.00153 1.53627 D45 -2.75106 -0.00025 0.00000 0.00020 0.00022 -2.75084 D46 -0.56918 -0.00028 0.00000 0.00014 0.00014 -0.56904 D47 -1.17439 0.00012 0.00000 0.00906 0.00906 -1.16533 D48 0.82301 0.00013 0.00000 0.00773 0.00774 0.83075 D49 3.00488 0.00010 0.00000 0.00767 0.00767 3.01255 D50 -2.95973 0.00023 0.00000 0.00447 0.00449 -2.95524 D51 -0.96234 0.00024 0.00000 0.00315 0.00317 -0.95916 D52 1.21954 0.00021 0.00000 0.00308 0.00310 1.22264 D53 -2.59477 -0.00007 0.00000 0.00502 0.00511 -2.58966 D54 2.59493 0.00007 0.00000 -0.00517 -0.00526 2.58966 D55 -0.48215 -0.00016 0.00000 0.00452 0.00469 -0.47746 D56 -1.57564 -0.00002 0.00000 -0.00567 -0.00568 -1.58132 D57 1.57580 0.00002 0.00000 0.00552 0.00553 1.58133 D58 0.48231 0.00016 0.00000 -0.00467 -0.00484 0.47747 D59 1.96286 -0.00041 0.00000 -0.03729 -0.03724 1.92562 D60 -2.20470 -0.00037 0.00000 -0.03945 -0.03939 -2.24409 D61 -0.12092 -0.00024 0.00000 -0.04085 -0.04087 -0.16179 D62 -1.96284 0.00041 0.00000 0.03725 0.03720 -1.92563 D63 2.20473 0.00037 0.00000 0.03941 0.03935 2.24408 D64 0.12095 0.00024 0.00000 0.04081 0.04083 0.16178 D65 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D66 -1.77112 0.00001 0.00000 0.00513 0.00514 -1.76598 D67 1.98337 0.00048 0.00000 0.02106 0.02108 2.00444 D68 1.77124 -0.00001 0.00000 -0.00519 -0.00520 1.76603 D69 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D70 -2.52869 0.00047 0.00000 0.01595 0.01595 -2.51273 D71 -1.98321 -0.00048 0.00000 -0.02121 -0.02123 -2.00444 D72 2.52875 -0.00047 0.00000 -0.01600 -0.01600 2.51275 D73 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D74 -1.92336 0.00005 0.00000 0.01782 0.01777 -1.90559 D75 0.07558 0.00013 0.00000 0.02557 0.02558 0.10116 D76 2.69144 -0.00039 0.00000 0.00912 0.00908 2.70052 D77 1.92329 -0.00005 0.00000 -0.01774 -0.01769 1.90560 D78 -0.07565 -0.00013 0.00000 -0.02546 -0.02547 -0.10113 D79 -2.69148 0.00039 0.00000 -0.00910 -0.00906 -2.70054 D80 -1.26145 -0.00019 0.00000 -0.01864 -0.01867 -1.28012 D81 0.45109 -0.00014 0.00000 -0.00789 -0.00785 0.44324 D82 1.26111 0.00019 0.00000 0.01895 0.01898 1.28009 D83 -0.45120 0.00014 0.00000 0.00799 0.00795 -0.44325 D84 1.77648 0.00016 0.00000 0.00614 0.00609 1.78257 D85 -2.48787 0.00013 0.00000 0.00578 0.00575 -2.48212 D86 -0.41647 0.00011 0.00000 0.00737 0.00734 -0.40913 D87 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D88 -2.16359 -0.00001 0.00000 0.00433 0.00436 -2.15923 D89 2.08655 0.00000 0.00000 0.00241 0.00243 2.08898 D90 -2.08665 0.00000 0.00000 -0.00231 -0.00233 -2.08898 D91 2.03298 0.00000 0.00000 0.00198 0.00199 2.03498 D92 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D93 2.16348 0.00001 0.00000 -0.00422 -0.00426 2.15922 D94 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D95 -2.03311 0.00000 0.00000 -0.00186 -0.00187 -2.03498 D96 -1.77628 -0.00016 0.00000 -0.00632 -0.00627 -1.78255 D97 0.41669 -0.00012 0.00000 -0.00758 -0.00755 0.40915 D98 2.48809 -0.00013 0.00000 -0.00598 -0.00595 2.48214 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042399 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-1.042124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118363 -0.703913 -0.655620 2 6 0 1.173966 -1.364480 0.115446 3 6 0 1.174170 1.364391 0.114735 4 6 0 2.118476 0.703279 -0.655980 5 1 0 2.685929 -1.244578 -1.409442 6 1 0 1.072689 -2.444026 0.020920 7 1 0 1.073072 2.443906 0.019658 8 1 0 2.686129 1.243465 -1.410080 9 6 0 -2.424071 0.000254 0.342036 10 6 0 -0.738781 0.694475 -1.001238 11 6 0 -0.738879 -0.694842 -1.000902 12 1 0 -2.250691 0.000509 1.427393 13 1 0 -3.502652 0.000267 0.135217 14 1 0 -0.457749 1.342687 -1.813863 15 1 0 -0.457912 -1.343497 -1.813195 16 8 0 -1.819108 1.148079 -0.247952 17 8 0 -1.819248 -1.147939 -0.247382 18 6 0 0.723849 0.779302 1.437358 19 1 0 1.410674 1.142211 2.213343 20 1 0 -0.258701 1.185252 1.698913 21 6 0 0.723736 -0.778634 1.437764 22 1 0 -0.258873 -1.184307 1.699532 23 1 0 1.410512 -1.141237 2.213936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386642 0.000000 3 C 2.400590 2.728872 0.000000 4 C 1.407192 2.400588 1.386646 0.000000 5 H 1.087519 2.150742 3.378646 2.164221 0.000000 6 H 2.139891 1.088399 3.810924 3.384877 2.467216 7 H 3.384878 3.810926 1.088399 2.139893 4.271832 8 H 2.164220 3.378645 2.150745 1.087519 2.488043 9 C 4.703708 3.854830 3.854850 4.703724 5.543409 10 C 3.199720 3.024050 2.313777 2.878055 3.956664 11 C 2.878043 2.313790 3.024044 3.199718 3.492624 12 H 4.891195 3.913142 3.913172 4.891212 5.828215 13 H 5.719886 4.871723 4.871747 5.719904 6.498780 14 H 3.488044 3.703172 2.526484 2.895941 4.091480 15 H 2.895901 2.526484 3.703142 3.488010 3.171204 16 O 4.370326 3.924730 3.022920 3.983580 5.231560 17 O 3.983541 3.022891 3.924727 4.370313 4.653638 18 C 2.919786 2.558488 1.514745 2.516512 4.006260 19 H 3.484243 3.277302 2.123548 2.987752 4.521903 20 H 3.842291 3.325813 2.143555 3.380649 4.923087 21 C 2.516510 1.514743 2.558487 2.919783 3.489109 22 H 3.380646 2.143553 3.325817 3.842292 4.282663 23 H 2.987751 2.123548 3.277297 3.484232 3.842686 6 7 8 9 10 6 H 0.000000 7 H 4.887932 0.000000 8 H 4.271831 2.467218 0.000000 9 C 4.278428 4.278478 5.543431 0.000000 10 C 3.765158 2.717637 3.492643 2.264184 0.000000 11 C 2.717635 3.765162 3.956658 2.264180 1.389317 12 H 4.358758 4.358819 5.828241 1.099118 2.943758 13 H 5.188581 5.188639 6.498807 1.098231 3.067969 14 H 4.477484 2.630189 3.171255 3.211924 1.076809 15 H 2.630186 4.477464 4.091439 3.211926 2.211671 16 O 4.619307 3.180486 4.653687 1.425331 1.392948 17 O 3.180429 4.619327 5.231549 1.425332 2.264994 18 C 3.538055 2.214213 3.489111 3.422871 2.844861 19 H 4.216877 2.573060 3.842686 4.417140 3.892834 20 H 4.214252 2.485503 4.282668 2.816765 2.786065 21 C 2.214215 3.538054 4.006256 3.422861 3.202770 22 H 2.485495 4.214259 4.923088 2.816747 3.324799 23 H 2.573074 4.216867 4.521891 4.417130 4.280963 11 12 13 14 15 11 C 0.000000 12 H 2.943757 0.000000 13 H 3.067961 1.799201 0.000000 14 H 2.211666 3.939775 3.856480 0.000000 15 H 1.076808 3.939774 3.856482 2.686184 0.000000 16 O 2.264991 2.076045 2.073309 2.084047 3.242035 17 O 1.392942 2.076042 2.073308 3.242031 2.084047 18 C 3.202778 3.074818 4.490633 3.504857 4.058193 19 H 4.280971 3.914946 5.455586 4.444051 5.087570 20 H 3.324804 2.333531 3.791116 3.521932 4.332339 21 C 2.844882 3.074799 4.490621 4.058200 3.504868 22 H 2.786095 2.333493 3.791095 4.332343 3.521961 23 H 3.892857 3.914926 5.455574 5.087578 4.444064 16 17 18 19 20 16 O 0.000000 17 O 2.296018 0.000000 18 C 3.072931 3.608317 0.000000 19 H 4.060727 4.661798 1.097991 0.000000 20 H 2.495304 3.415722 1.094811 1.747370 0.000000 21 C 3.608313 3.072926 1.557936 2.182442 2.211386 22 H 3.415707 2.495309 2.211388 2.909308 2.369559 23 H 4.661793 4.060725 2.182441 2.283448 2.909307 21 22 23 21 C 0.000000 22 H 1.094812 0.000000 23 H 1.097992 1.747373 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111027 0.703616 -0.720464 2 6 0 -1.191426 1.364437 0.079803 3 6 0 -1.191441 -1.364435 0.079761 4 6 0 -2.111043 -0.703577 -0.720479 5 1 0 -2.654600 1.244057 -1.491923 6 1 0 -1.087287 2.443966 -0.011754 7 1 0 -1.087333 -2.443966 -0.011817 8 1 0 -2.654629 -1.243987 -1.491951 9 6 0 2.397771 0.000005 0.419950 10 6 0 0.755671 -0.694661 -0.975569 11 6 0 0.755674 0.694656 -0.975574 12 1 0 2.190291 0.000004 1.499307 13 1 0 3.482332 0.000015 0.247206 14 1 0 0.500414 -1.343092 -1.796483 15 1 0 0.500392 1.343092 -1.796475 16 8 0 1.811763 -1.148006 -0.188517 17 8 0 1.811745 1.148012 -0.188511 18 6 0 -0.783040 -0.778990 1.415767 19 1 0 -1.493944 -1.141756 2.169824 20 1 0 0.190808 -1.184808 1.708242 21 6 0 -0.783035 0.778946 1.415791 22 1 0 0.190817 1.184751 1.708279 23 1 0 -1.493940 1.141692 2.169856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107315 1.0157653 0.9512560 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9502124793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000073 0.001959 -0.000016 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506561910 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039933 -0.000054328 0.000017178 2 6 0.000351079 0.000044409 -0.000031638 3 6 0.000352821 -0.000045480 -0.000031024 4 6 -0.000042867 0.000055515 0.000017093 5 1 0.000012133 -0.000006417 0.000019333 6 1 -0.000033830 0.000005156 0.000007792 7 1 -0.000034264 -0.000005225 0.000007311 8 1 0.000012122 0.000006593 0.000019351 9 6 -0.000099871 -0.000000229 -0.000599183 10 6 -0.000274281 -0.000224728 0.000036613 11 6 -0.000271511 0.000224478 0.000039233 12 1 0.000192465 0.000000189 -0.000125615 13 1 0.000075750 0.000000211 -0.000028481 14 1 0.000049278 0.000005613 0.000042850 15 1 0.000048996 -0.000005595 0.000042433 16 8 -0.000152932 -0.000146620 0.000236898 17 8 -0.000155296 0.000146614 0.000235951 18 6 -0.000004869 -0.000013177 0.000024057 19 1 0.000021294 -0.000003091 -0.000049879 20 1 -0.000011256 -0.000091456 0.000072711 21 6 -0.000005628 0.000012959 0.000024298 22 1 -0.000010338 0.000091874 0.000072749 23 1 0.000020938 0.000002736 -0.000050032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599183 RMS 0.000131568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313958 RMS 0.000060474 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01501 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02498 Eigenvalues --- 0.02858 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04683 0.04967 0.05223 Eigenvalues --- 0.05225 0.05354 0.05433 0.06127 0.06358 Eigenvalues --- 0.08154 0.08266 0.08766 0.09271 0.11103 Eigenvalues --- 0.11643 0.12034 0.12650 0.15396 0.16180 Eigenvalues --- 0.16857 0.18758 0.22849 0.23762 0.25382 Eigenvalues --- 0.25876 0.27427 0.28163 0.29659 0.30200 Eigenvalues --- 0.30797 0.31874 0.33135 0.33754 0.34977 Eigenvalues --- 0.34997 0.35866 0.35955 0.38581 0.38712 Eigenvalues --- 0.40514 0.40812 0.43030 Eigenvectors required to have negative eigenvalues: R5 R9 D72 D70 D79 1 0.56320 0.56305 0.17253 -0.17253 -0.14680 D76 R16 D66 D68 D3 1 0.14679 -0.13308 0.11265 -0.11263 0.10556 RFO step: Lambda0=2.227567902D-06 Lambda=-7.23687768D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191806 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 -0.00007 0.00000 0.00039 0.00039 2.62077 R2 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R3 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R4 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R5 4.37243 0.00023 0.00000 -0.00256 -0.00256 4.36987 R6 2.86245 -0.00003 0.00000 0.00029 0.00029 2.86274 R7 2.62038 -0.00007 0.00000 0.00038 0.00038 2.62076 R8 2.05678 0.00000 0.00000 0.00002 0.00002 2.05679 R9 4.37240 0.00023 0.00000 -0.00237 -0.00236 4.37004 R10 2.86245 -0.00003 0.00000 0.00028 0.00028 2.86274 R11 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R12 2.07703 0.00005 0.00000 -0.00021 -0.00021 2.07682 R13 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R14 2.69348 -0.00031 0.00000 -0.00107 -0.00107 2.69242 R15 2.69349 -0.00031 0.00000 -0.00107 -0.00107 2.69242 R16 2.62543 -0.00014 0.00000 0.00065 0.00065 2.62608 R17 2.03487 -0.00002 0.00000 0.00003 0.00003 2.03490 R18 2.63229 0.00000 0.00000 -0.00014 -0.00014 2.63215 R19 2.03487 -0.00002 0.00000 0.00004 0.00004 2.03491 R20 2.63228 0.00000 0.00000 -0.00011 -0.00011 2.63217 R21 4.40973 0.00002 0.00000 0.01327 0.01327 4.42301 R22 4.40966 0.00002 0.00000 0.01336 0.01336 4.42303 R23 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R24 2.06889 0.00001 0.00000 0.00003 0.00003 2.06892 R25 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94366 R26 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R27 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 A1 2.06755 -0.00002 0.00000 -0.00021 -0.00021 2.06734 A2 2.09908 0.00000 0.00000 0.00007 0.00007 2.09915 A3 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A4 2.08012 -0.00001 0.00000 -0.00008 -0.00008 2.08004 A5 1.72834 0.00007 0.00000 0.00051 0.00051 1.72884 A6 2.09858 0.00002 0.00000 -0.00027 -0.00027 2.09831 A7 1.73983 -0.00002 0.00000 0.00043 0.00043 1.74026 A8 2.01726 -0.00001 0.00000 -0.00037 -0.00037 2.01689 A9 1.63436 -0.00006 0.00000 0.00069 0.00068 1.63505 A10 2.08011 -0.00001 0.00000 -0.00007 -0.00007 2.08004 A11 1.72836 0.00007 0.00000 0.00046 0.00046 1.72881 A12 2.09857 0.00002 0.00000 -0.00025 -0.00025 2.09832 A13 1.73984 -0.00002 0.00000 0.00042 0.00042 1.74026 A14 2.01725 -0.00001 0.00000 -0.00036 -0.00036 2.01689 A15 1.63436 -0.00006 0.00000 0.00066 0.00066 1.63501 A16 2.06755 -0.00002 0.00000 -0.00020 -0.00020 2.06735 A17 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A18 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 A19 1.91865 0.00011 0.00000 0.00082 0.00082 1.91948 A20 1.91942 -0.00013 0.00000 -0.00122 -0.00122 1.91820 A21 1.91942 -0.00013 0.00000 -0.00121 -0.00121 1.91821 A22 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A23 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A24 1.87281 0.00018 0.00000 0.00080 0.00080 1.87361 A25 1.86448 -0.00002 0.00000 -0.00006 -0.00006 1.86441 A26 1.54471 -0.00007 0.00000 -0.00016 -0.00016 1.54456 A27 1.86095 0.00010 0.00000 0.00229 0.00229 1.86324 A28 2.21702 0.00002 0.00000 -0.00094 -0.00094 2.21608 A29 1.90229 -0.00002 0.00000 -0.00019 -0.00019 1.90210 A30 1.99818 -0.00001 0.00000 0.00000 0.00000 1.99818 A31 1.86447 -0.00002 0.00000 -0.00002 -0.00002 1.86445 A32 1.54470 -0.00007 0.00000 -0.00009 -0.00009 1.54461 A33 1.86091 0.00010 0.00000 0.00232 0.00233 1.86324 A34 2.21703 0.00002 0.00000 -0.00097 -0.00097 2.21606 A35 1.90230 -0.00002 0.00000 -0.00022 -0.00022 1.90208 A36 1.99819 -0.00001 0.00000 -0.00003 -0.00003 1.99816 A37 1.82314 0.00011 0.00000 -0.00021 -0.00021 1.82293 A38 1.82316 0.00011 0.00000 -0.00022 -0.00023 1.82293 A39 1.06508 -0.00005 0.00000 -0.00453 -0.00452 1.06056 A40 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A41 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86592 A42 1.87912 -0.00001 0.00000 -0.00018 -0.00018 1.87894 A43 1.90942 0.00000 0.00000 0.00054 0.00055 1.90996 A44 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A45 1.84418 0.00003 0.00000 0.00041 0.00042 1.84460 A46 1.90751 -0.00001 0.00000 0.00032 0.00032 1.90782 A47 1.95052 -0.00001 0.00000 -0.00086 -0.00086 1.94966 A48 2.15323 0.00002 0.00000 0.00160 0.00159 2.15482 A49 1.96764 0.00000 0.00000 -0.00018 -0.00017 1.96747 A50 1.90941 0.00000 0.00000 0.00054 0.00055 1.90996 A51 1.87912 -0.00001 0.00000 -0.00019 -0.00019 1.87893 A52 1.95052 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A53 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A54 1.84418 0.00003 0.00000 0.00042 0.00042 1.84460 A55 2.15325 0.00002 0.00000 0.00156 0.00156 2.15481 D1 2.99646 0.00000 0.00000 0.00061 0.00061 2.99707 D2 1.13789 -0.00002 0.00000 -0.00019 -0.00019 1.13770 D3 -0.60075 0.00001 0.00000 -0.00125 -0.00125 -0.60200 D4 0.09690 -0.00001 0.00000 0.00004 0.00004 0.09694 D5 -1.76167 -0.00003 0.00000 -0.00077 -0.00077 -1.76244 D6 2.78288 0.00000 0.00000 -0.00182 -0.00182 2.78105 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D8 -2.90073 -0.00001 0.00000 -0.00055 -0.00055 -2.90128 D9 2.90071 0.00001 0.00000 0.00058 0.00058 2.90129 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.98584 0.00001 0.00000 0.00000 0.00000 -0.98584 D12 1.25554 0.00000 0.00000 -0.00108 -0.00108 1.25446 D13 -3.01797 -0.00002 0.00000 -0.00088 -0.00088 -3.01884 D14 -3.11282 0.00000 0.00000 -0.00019 -0.00019 -3.11301 D15 -0.87144 -0.00001 0.00000 -0.00127 -0.00127 -0.87271 D16 1.13824 -0.00003 0.00000 -0.00107 -0.00107 1.13717 D17 1.13306 0.00002 0.00000 -0.00003 -0.00003 1.13303 D18 -2.90874 0.00002 0.00000 -0.00111 -0.00111 -2.90985 D19 -0.89906 0.00000 0.00000 -0.00091 -0.00091 -0.89997 D20 0.56904 0.00000 0.00000 0.00119 0.00119 0.57023 D21 2.75084 -0.00001 0.00000 0.00036 0.00035 2.75120 D22 -1.53627 0.00002 0.00000 0.00103 0.00103 -1.53524 D23 -3.01253 0.00001 0.00000 -0.00053 -0.00053 -3.01306 D24 -0.83072 -0.00001 0.00000 -0.00137 -0.00137 -0.83209 D25 1.16536 0.00002 0.00000 -0.00070 -0.00070 1.16466 D26 -1.22262 -0.00005 0.00000 0.00023 0.00023 -1.22239 D27 0.95918 -0.00006 0.00000 -0.00060 -0.00061 0.95857 D28 2.95526 -0.00003 0.00000 0.00007 0.00006 2.95532 D29 -2.99647 0.00000 0.00000 -0.00058 -0.00058 -2.99704 D30 -0.09692 0.00001 0.00000 0.00003 0.00003 -0.09689 D31 -1.13787 0.00002 0.00000 0.00018 0.00018 -1.13768 D32 1.76168 0.00003 0.00000 0.00079 0.00079 1.76247 D33 0.60077 -0.00001 0.00000 0.00118 0.00118 0.60195 D34 -2.78287 0.00000 0.00000 0.00179 0.00179 -2.78108 D35 0.98580 -0.00001 0.00000 0.00004 0.00004 0.98583 D36 -1.25557 0.00000 0.00000 0.00110 0.00110 -1.25447 D37 3.01793 0.00002 0.00000 0.00090 0.00090 3.01883 D38 3.11278 0.00000 0.00000 0.00022 0.00022 3.11300 D39 0.87141 0.00001 0.00000 0.00129 0.00129 0.87270 D40 -1.13827 0.00003 0.00000 0.00109 0.00109 -1.13718 D41 -1.13311 -0.00002 0.00000 0.00006 0.00007 -1.13304 D42 2.90871 -0.00002 0.00000 0.00113 0.00113 2.90984 D43 0.89903 0.00000 0.00000 0.00093 0.00093 0.89996 D44 1.53627 -0.00002 0.00000 -0.00096 -0.00096 1.53531 D45 -2.75084 0.00001 0.00000 -0.00029 -0.00028 -2.75113 D46 -0.56904 0.00000 0.00000 -0.00112 -0.00112 -0.57016 D47 -1.16533 -0.00002 0.00000 0.00067 0.00067 -1.16465 D48 0.83075 0.00001 0.00000 0.00134 0.00134 0.83209 D49 3.01255 -0.00001 0.00000 0.00051 0.00051 3.01306 D50 -2.95524 0.00003 0.00000 -0.00007 -0.00007 -2.95531 D51 -0.95916 0.00006 0.00000 0.00060 0.00061 -0.95856 D52 1.22264 0.00005 0.00000 -0.00023 -0.00023 1.22241 D53 -2.58966 -0.00001 0.00000 -0.00241 -0.00240 -2.59206 D54 2.58966 0.00001 0.00000 0.00240 0.00239 2.59206 D55 -0.47746 -0.00003 0.00000 -0.00217 -0.00216 -0.47962 D56 -1.58132 -0.00002 0.00000 0.00263 0.00263 -1.57869 D57 1.58133 0.00002 0.00000 -0.00266 -0.00265 1.57867 D58 0.47747 0.00004 0.00000 0.00214 0.00214 0.47961 D59 1.92562 -0.00006 0.00000 0.00113 0.00113 1.92675 D60 -2.24409 -0.00002 0.00000 0.00163 0.00163 -2.24246 D61 -0.16179 0.00007 0.00000 0.00281 0.00281 -0.15898 D62 -1.92563 0.00006 0.00000 -0.00111 -0.00110 -1.92674 D63 2.24408 0.00002 0.00000 -0.00161 -0.00161 2.24246 D64 0.16178 -0.00007 0.00000 -0.00279 -0.00279 0.15899 D65 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D66 -1.76598 0.00010 0.00000 0.00056 0.00056 -1.76541 D67 2.00444 0.00010 0.00000 0.00258 0.00258 2.00702 D68 1.76603 -0.00010 0.00000 -0.00071 -0.00071 1.76533 D69 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D70 -2.51273 0.00001 0.00000 0.00189 0.00189 -2.51084 D71 -2.00444 -0.00010 0.00000 -0.00256 -0.00256 -2.00700 D72 2.51275 -0.00001 0.00000 -0.00198 -0.00198 2.51077 D73 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D74 -1.90559 -0.00008 0.00000 -0.00285 -0.00285 -1.90844 D75 0.10116 -0.00006 0.00000 -0.00183 -0.00183 0.09933 D76 2.70052 -0.00005 0.00000 -0.00379 -0.00379 2.69673 D77 1.90560 0.00008 0.00000 0.00286 0.00286 1.90845 D78 -0.10113 0.00006 0.00000 0.00177 0.00177 -0.09935 D79 -2.70054 0.00005 0.00000 0.00388 0.00388 -2.69666 D80 -1.28012 -0.00002 0.00000 0.00545 0.00545 -1.27467 D81 0.44324 0.00004 0.00000 0.00450 0.00450 0.44774 D82 1.28009 0.00002 0.00000 -0.00544 -0.00544 1.27465 D83 -0.44325 -0.00004 0.00000 -0.00452 -0.00452 -0.44776 D84 1.78257 -0.00005 0.00000 -0.00497 -0.00497 1.77759 D85 -2.48212 -0.00004 0.00000 -0.00470 -0.00470 -2.48682 D86 -0.40913 -0.00004 0.00000 -0.00453 -0.00453 -0.41366 D87 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D88 -2.15923 0.00001 0.00000 0.00004 0.00004 -2.15919 D89 2.08898 -0.00001 0.00000 -0.00016 -0.00016 2.08881 D90 -2.08898 0.00001 0.00000 0.00009 0.00009 -2.08890 D91 2.03498 0.00002 0.00000 0.00016 0.00016 2.03514 D92 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D93 2.15922 -0.00001 0.00000 -0.00011 -0.00011 2.15911 D94 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D95 -2.03498 -0.00003 0.00000 -0.00024 -0.00024 -2.03522 D96 -1.78255 0.00005 0.00000 0.00501 0.00501 -1.77754 D97 0.40915 0.00004 0.00000 0.00457 0.00457 0.41372 D98 2.48214 0.00004 0.00000 0.00475 0.00475 2.48688 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011916 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-2.504512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118214 -0.703770 -0.656445 2 6 0 1.173923 -1.364179 0.115257 3 6 0 1.174165 1.364108 0.114582 4 6 0 2.118328 0.703147 -0.656798 5 1 0 2.685753 -1.244673 -1.410105 6 1 0 1.072883 -2.443804 0.021276 7 1 0 1.073284 2.443697 0.020040 8 1 0 2.685955 1.243579 -1.410730 9 6 0 -2.427402 0.000256 0.339293 10 6 0 -0.738820 0.694628 -0.998999 11 6 0 -0.738892 -0.695031 -0.998628 12 1 0 -2.256744 0.000536 1.424968 13 1 0 -3.505225 0.000271 0.128911 14 1 0 -0.457800 1.342030 -1.812296 15 1 0 -0.458007 -1.342876 -1.811622 16 8 0 -1.820378 1.147956 -0.247452 17 8 0 -1.820522 -1.147826 -0.246847 18 6 0 0.725906 0.779194 1.438154 19 1 0 1.413973 1.142415 2.212829 20 1 0 -0.256592 1.184267 1.701318 21 6 0 0.725797 -0.778526 1.438552 22 1 0 -0.256746 -1.183327 1.701958 23 1 0 1.413846 -1.141449 2.213381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386849 0.000000 3 C 2.400381 2.728287 0.000000 4 C 1.406918 2.400377 1.386845 0.000000 5 H 1.087510 2.150963 3.378654 2.164127 0.000000 6 H 2.140033 1.088407 3.810401 3.384677 2.467410 7 H 3.384681 3.810396 1.088407 2.140033 4.271937 8 H 2.164127 3.378651 2.150956 1.087511 2.488253 9 C 4.706355 3.857644 3.857702 4.706369 5.545682 10 C 3.199297 3.023052 2.312526 2.877580 3.956968 11 C 2.877538 2.312437 3.023091 3.199290 3.492795 12 H 4.895772 3.917558 3.917598 4.895780 5.832362 13 H 5.721497 4.874048 4.874110 5.721514 6.499744 14 H 3.486708 3.701560 2.525204 2.894784 4.090808 15 H 2.894789 2.525176 3.701622 3.486736 3.170818 16 O 4.371347 3.925331 3.024083 3.984824 5.232748 17 O 3.984796 3.024009 3.925378 4.371350 4.655004 18 C 2.919769 2.558285 1.514894 2.516634 4.006197 19 H 3.483832 3.277262 2.123510 2.987278 4.521201 20 H 3.842322 3.325137 2.144094 3.381188 4.923220 21 C 2.516630 1.514897 2.558282 2.919758 3.489063 22 H 3.381195 2.144095 3.325160 3.842329 4.283340 23 H 2.987239 2.123509 3.277227 3.483785 3.841620 6 7 8 9 10 6 H 0.000000 7 H 4.887501 0.000000 8 H 4.271936 2.467406 0.000000 9 C 4.280953 4.281019 5.545705 0.000000 10 C 3.764702 2.716873 3.492843 2.263733 0.000000 11 C 2.716789 3.764742 3.956970 2.263741 1.389659 12 H 4.362518 4.362562 5.832375 1.099006 2.943038 13 H 5.190777 5.190851 6.499771 1.098164 3.067134 14 H 4.476328 2.629704 3.170826 3.210767 1.076825 15 H 2.629674 4.476379 4.090839 3.210756 2.211477 16 O 4.619947 3.181788 4.655040 1.424767 1.392874 17 O 3.181705 4.619998 5.232760 1.424765 2.265049 18 C 3.537747 2.214112 3.489066 3.428934 2.844695 19 H 4.216659 2.572494 3.841659 4.423892 3.892411 20 H 4.213424 2.486249 4.283333 2.823014 2.786396 21 C 2.214111 3.537746 4.006187 3.428926 3.202646 22 H 2.486244 4.213447 4.923229 2.823025 3.324798 23 H 2.572490 4.216634 4.521150 4.423899 4.280716 11 12 13 14 15 11 C 0.000000 12 H 2.943043 0.000000 13 H 3.067147 1.799575 0.000000 14 H 2.211489 3.938995 3.854271 0.000000 15 H 1.076827 3.938999 3.854250 2.684905 0.000000 16 O 2.265056 2.074602 2.073051 2.083992 3.241438 17 O 1.392882 2.074605 2.073052 3.241454 2.083989 18 C 3.202637 3.082642 4.497034 3.504764 4.057816 19 H 4.280712 3.924127 5.463124 4.443535 5.086962 20 H 3.324768 2.340554 3.798412 3.522905 4.332178 21 C 2.844667 3.082640 4.497025 4.057791 3.504784 22 H 2.786407 2.340564 3.798420 4.332185 3.522954 23 H 3.892374 3.924150 5.463131 5.086924 4.443540 16 17 18 19 20 16 O 0.000000 17 O 2.295782 0.000000 18 C 3.075844 3.610669 0.000000 19 H 4.063747 4.664458 1.097946 0.000000 20 H 2.498890 3.417584 1.094825 1.747622 0.000000 21 C 3.610672 3.075824 1.557720 2.182454 2.210586 22 H 3.417605 2.498899 2.210585 2.908843 2.367593 23 H 4.664470 4.063729 2.182455 2.283865 2.908870 21 22 23 21 C 0.000000 22 H 1.094823 0.000000 23 H 1.097946 1.747623 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110782 0.703496 -0.722194 2 6 0 -1.191584 1.364141 0.079040 3 6 0 -1.191656 -1.364146 0.078990 4 6 0 -2.110807 -0.703422 -0.722224 5 1 0 -2.654058 1.244191 -1.493672 6 1 0 -1.087661 2.443750 -0.011926 7 1 0 -1.087756 -2.443751 -0.012041 8 1 0 -2.654105 -1.244062 -1.493726 9 6 0 2.400852 -0.000021 0.417980 10 6 0 0.755789 -0.694805 -0.973253 11 6 0 0.755774 0.694855 -0.973203 12 1 0 2.195702 -0.000061 1.497668 13 1 0 3.484830 -0.000017 0.242033 14 1 0 0.500850 -1.342411 -1.794937 15 1 0 0.500890 1.342494 -1.794880 16 8 0 1.812887 -1.147893 -0.187534 17 8 0 1.812887 1.147889 -0.187458 18 6 0 -0.785812 -0.778900 1.416032 19 1 0 -1.498183 -1.141985 2.168483 20 1 0 0.187828 -1.183851 1.710449 21 6 0 -0.785800 0.778820 1.416071 22 1 0 0.187833 1.183742 1.710544 23 1 0 -1.498198 1.141879 2.168508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115180 1.0149604 0.9504971 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8940679050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000246 0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564732 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028650 -0.000052099 0.000004586 2 6 0.000106702 0.000007547 0.000023755 3 6 0.000104255 -0.000007373 0.000023398 4 6 -0.000027149 0.000052197 0.000003805 5 1 0.000005988 -0.000004727 0.000008801 6 1 -0.000029466 0.000005416 -0.000012191 7 1 -0.000028785 -0.000005344 -0.000011943 8 1 0.000006024 0.000004660 0.000008889 9 6 -0.000084377 -0.000000123 -0.000008719 10 6 -0.000058576 -0.000132343 -0.000027260 11 6 -0.000062097 0.000132627 -0.000028095 12 1 0.000009213 -0.000000215 0.000010466 13 1 0.000003148 -0.000000122 -0.000014140 14 1 0.000019386 0.000017662 0.000029268 15 1 0.000020426 -0.000017604 0.000029974 16 8 0.000012057 0.000058816 -0.000022722 17 8 0.000011743 -0.000058924 -0.000022281 18 6 -0.000008994 0.000001299 -0.000037399 19 1 0.000011157 -0.000000346 -0.000006790 20 1 0.000008139 -0.000012648 0.000046747 21 6 -0.000008988 -0.000001256 -0.000038495 22 1 0.000007550 0.000012685 0.000047166 23 1 0.000011294 0.000000216 -0.000006821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132627 RMS 0.000038822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053644 RMS 0.000012593 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04030 0.00053 0.00090 0.00207 0.00372 Eigenvalues --- 0.00525 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02498 Eigenvalues --- 0.02859 0.03064 0.03278 0.03282 0.03656 Eigenvalues --- 0.04010 0.04246 0.04683 0.04940 0.05223 Eigenvalues --- 0.05230 0.05354 0.05425 0.06078 0.06358 Eigenvalues --- 0.08154 0.08256 0.08776 0.09273 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16152 Eigenvalues --- 0.16858 0.18774 0.22886 0.23763 0.25384 Eigenvalues --- 0.25874 0.27422 0.28165 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33137 0.33765 0.34977 Eigenvalues --- 0.34998 0.35866 0.35955 0.38581 0.38712 Eigenvalues --- 0.40514 0.40817 0.43025 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D72 D76 1 0.56590 0.56543 -0.17025 0.16990 0.14312 D79 R16 D68 D66 D33 1 -0.14282 -0.13250 -0.11604 0.11557 -0.10519 RFO step: Lambda0=2.396268976D-07 Lambda=-1.04315769D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135528 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 -0.00004 0.00000 0.00018 0.00018 2.62094 R2 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R3 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R5 4.36987 0.00005 0.00000 -0.00127 -0.00127 4.36861 R6 2.86274 -0.00001 0.00000 -0.00009 -0.00009 2.86265 R7 2.62076 -0.00003 0.00000 0.00024 0.00024 2.62100 R8 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R9 4.37004 0.00005 0.00000 -0.00231 -0.00231 4.36773 R10 2.86274 -0.00001 0.00000 -0.00004 -0.00005 2.86269 R11 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R12 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R13 2.07523 0.00000 0.00000 0.00003 0.00003 2.07526 R14 2.69242 0.00003 0.00000 0.00030 0.00030 2.69272 R15 2.69242 0.00003 0.00000 0.00034 0.00034 2.69275 R16 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62612 R17 2.03490 -0.00001 0.00000 0.00000 0.00000 2.03490 R18 2.63215 0.00001 0.00000 0.00008 0.00008 2.63223 R19 2.03491 -0.00001 0.00000 -0.00003 -0.00003 2.03488 R20 2.63217 0.00001 0.00000 -0.00003 -0.00003 2.63214 R21 4.42301 0.00002 0.00000 0.01101 0.01102 4.43402 R22 4.42303 0.00002 0.00000 0.01097 0.01097 4.43400 R23 2.07482 0.00000 0.00000 0.00002 0.00002 2.07484 R24 2.06892 0.00001 0.00000 0.00000 0.00000 2.06892 R25 2.94366 -0.00001 0.00000 -0.00009 -0.00009 2.94357 R26 2.06892 0.00001 0.00000 0.00002 0.00001 2.06893 R27 2.07482 0.00000 0.00000 0.00003 0.00003 2.07484 A1 2.06734 0.00000 0.00000 -0.00009 -0.00009 2.06725 A2 2.09915 0.00000 0.00000 0.00004 0.00004 2.09918 A3 2.09112 0.00001 0.00000 0.00009 0.00009 2.09121 A4 2.08004 0.00000 0.00000 0.00018 0.00018 2.08022 A5 1.72884 0.00000 0.00000 -0.00006 -0.00006 1.72878 A6 2.09831 0.00000 0.00000 -0.00030 -0.00030 2.09801 A7 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A8 2.01689 0.00000 0.00000 0.00004 0.00004 2.01693 A9 1.63505 0.00000 0.00000 0.00073 0.00072 1.63577 A10 2.08004 0.00000 0.00000 0.00014 0.00014 2.08018 A11 1.72881 0.00000 0.00000 0.00014 0.00014 1.72896 A12 2.09832 0.00000 0.00000 -0.00041 -0.00041 2.09791 A13 1.74026 -0.00001 0.00000 -0.00049 -0.00049 1.73977 A14 2.01689 0.00000 0.00000 -0.00001 -0.00001 2.01689 A15 1.63501 0.00000 0.00000 0.00096 0.00096 1.63597 A16 2.06735 0.00000 0.00000 -0.00016 -0.00016 2.06719 A17 2.09112 0.00001 0.00000 0.00010 0.00010 2.09122 A18 2.09914 0.00000 0.00000 0.00007 0.00007 2.09921 A19 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A20 1.91820 -0.00001 0.00000 -0.00004 -0.00004 1.91816 A21 1.91821 -0.00001 0.00000 -0.00008 -0.00008 1.91813 A22 1.91692 0.00000 0.00000 -0.00001 -0.00001 1.91691 A23 1.91692 0.00000 0.00000 -0.00004 -0.00004 1.91689 A24 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A25 1.86441 0.00000 0.00000 0.00018 0.00018 1.86460 A26 1.54456 -0.00002 0.00000 -0.00023 -0.00023 1.54432 A27 1.86324 0.00000 0.00000 0.00064 0.00063 1.86387 A28 2.21608 0.00001 0.00000 -0.00014 -0.00014 2.21595 A29 1.90210 0.00002 0.00000 0.00005 0.00005 1.90215 A30 1.99818 -0.00002 0.00000 -0.00025 -0.00025 1.99793 A31 1.86445 0.00000 0.00000 -0.00005 -0.00005 1.86440 A32 1.54461 -0.00002 0.00000 -0.00058 -0.00058 1.54403 A33 1.86324 0.00000 0.00000 0.00059 0.00059 1.86383 A34 2.21606 0.00001 0.00000 0.00003 0.00003 2.21609 A35 1.90208 0.00002 0.00000 0.00016 0.00016 1.90224 A36 1.99816 -0.00002 0.00000 -0.00013 -0.00013 1.99803 A37 1.82293 0.00001 0.00000 -0.00101 -0.00102 1.82191 A38 1.82293 0.00001 0.00000 -0.00107 -0.00107 1.82186 A39 1.06056 -0.00001 0.00000 -0.00310 -0.00310 1.05746 A40 1.86592 -0.00001 0.00000 0.00010 0.00010 1.86602 A41 1.86592 -0.00001 0.00000 0.00008 0.00008 1.86600 A42 1.87894 -0.00001 0.00000 -0.00027 -0.00027 1.87867 A43 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A44 1.96747 0.00000 0.00000 -0.00005 -0.00005 1.96742 A45 1.84460 0.00000 0.00000 -0.00005 -0.00005 1.84454 A46 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90772 A47 1.94966 -0.00001 0.00000 -0.00017 -0.00017 1.94949 A48 2.15482 0.00001 0.00000 0.00037 0.00037 2.15519 A49 1.96747 0.00000 0.00000 -0.00006 -0.00006 1.96741 A50 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A51 1.87893 -0.00001 0.00000 -0.00023 -0.00023 1.87870 A52 1.94966 -0.00001 0.00000 -0.00016 -0.00017 1.94949 A53 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90771 A54 1.84460 0.00000 0.00000 -0.00008 -0.00008 1.84452 A55 2.15481 0.00001 0.00000 0.00044 0.00044 2.15524 D1 2.99707 -0.00001 0.00000 -0.00065 -0.00065 2.99642 D2 1.13770 0.00000 0.00000 -0.00009 -0.00009 1.13761 D3 -0.60200 0.00000 0.00000 -0.00083 -0.00083 -0.60283 D4 0.09694 -0.00001 0.00000 -0.00085 -0.00085 0.09609 D5 -1.76244 0.00000 0.00000 -0.00029 -0.00029 -1.76273 D6 2.78105 0.00000 0.00000 -0.00103 -0.00103 2.78002 D7 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00012 D8 -2.90128 0.00000 0.00000 -0.00020 -0.00020 -2.90147 D9 2.90129 0.00000 0.00000 0.00006 0.00006 2.90136 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.98584 0.00000 0.00000 -0.00007 -0.00007 -0.98591 D12 1.25446 0.00000 0.00000 -0.00025 -0.00025 1.25421 D13 -3.01884 -0.00002 0.00000 -0.00051 -0.00051 -3.01935 D14 -3.11301 0.00000 0.00000 -0.00009 -0.00009 -3.11311 D15 -0.87271 0.00001 0.00000 -0.00028 -0.00028 -0.87299 D16 1.13717 -0.00002 0.00000 -0.00054 -0.00054 1.13664 D17 1.13303 0.00000 0.00000 -0.00022 -0.00022 1.13281 D18 -2.90985 0.00001 0.00000 -0.00041 -0.00041 -2.91026 D19 -0.89997 -0.00002 0.00000 -0.00067 -0.00067 -0.90063 D20 0.57023 0.00000 0.00000 0.00072 0.00072 0.57096 D21 2.75120 0.00000 0.00000 0.00095 0.00095 2.75214 D22 -1.53524 0.00000 0.00000 0.00105 0.00105 -1.53418 D23 -3.01306 0.00001 0.00000 0.00058 0.00059 -3.01247 D24 -0.83209 0.00001 0.00000 0.00081 0.00081 -0.83129 D25 1.16466 0.00001 0.00000 0.00092 0.00092 1.16557 D26 -1.22239 0.00000 0.00000 0.00041 0.00041 -1.22198 D27 0.95857 0.00000 0.00000 0.00064 0.00063 0.95921 D28 2.95532 0.00000 0.00000 0.00074 0.00074 2.95606 D29 -2.99704 0.00001 0.00000 0.00047 0.00047 -2.99658 D30 -0.09689 0.00001 0.00000 0.00054 0.00054 -0.09635 D31 -1.13768 0.00000 0.00000 0.00002 0.00002 -1.13766 D32 1.76247 0.00000 0.00000 0.00009 0.00009 1.76256 D33 0.60195 0.00000 0.00000 0.00114 0.00114 0.60310 D34 -2.78108 0.00000 0.00000 0.00121 0.00121 -2.77987 D35 0.98583 0.00000 0.00000 0.00012 0.00012 0.98596 D36 -1.25447 0.00000 0.00000 0.00031 0.00031 -1.25416 D37 3.01883 0.00002 0.00000 0.00057 0.00057 3.01941 D38 3.11300 0.00000 0.00000 0.00017 0.00017 3.11317 D39 0.87270 -0.00001 0.00000 0.00036 0.00036 0.87306 D40 -1.13718 0.00002 0.00000 0.00062 0.00062 -1.13656 D41 -1.13304 0.00000 0.00000 0.00030 0.00030 -1.13274 D42 2.90984 -0.00001 0.00000 0.00049 0.00049 2.91033 D43 0.89996 0.00002 0.00000 0.00075 0.00075 0.90071 D44 1.53531 0.00000 0.00000 -0.00152 -0.00152 1.53379 D45 -2.75113 0.00000 0.00000 -0.00140 -0.00140 -2.75252 D46 -0.57016 0.00000 0.00000 -0.00117 -0.00117 -0.57134 D47 -1.16465 -0.00001 0.00000 -0.00091 -0.00091 -1.16556 D48 0.83209 -0.00001 0.00000 -0.00079 -0.00079 0.83131 D49 3.01306 -0.00001 0.00000 -0.00056 -0.00057 3.01249 D50 -2.95531 0.00000 0.00000 -0.00084 -0.00084 -2.95615 D51 -0.95856 0.00000 0.00000 -0.00073 -0.00072 -0.95928 D52 1.22241 0.00000 0.00000 -0.00050 -0.00050 1.22190 D53 -2.59206 0.00000 0.00000 -0.00180 -0.00180 -2.59386 D54 2.59206 0.00000 0.00000 0.00177 0.00176 2.59382 D55 -0.47962 0.00000 0.00000 -0.00175 -0.00175 -0.48138 D56 -1.57869 0.00001 0.00000 0.00182 0.00181 -1.57687 D57 1.57867 -0.00001 0.00000 -0.00179 -0.00179 1.57688 D58 0.47961 0.00000 0.00000 0.00178 0.00177 0.48138 D59 1.92675 -0.00002 0.00000 0.00204 0.00204 1.92879 D60 -2.24246 0.00000 0.00000 0.00218 0.00218 -2.24028 D61 -0.15898 0.00000 0.00000 0.00215 0.00215 -0.15684 D62 -1.92674 0.00002 0.00000 -0.00215 -0.00215 -1.92888 D63 2.24246 0.00000 0.00000 -0.00224 -0.00224 2.24022 D64 0.15899 0.00000 0.00000 -0.00223 -0.00223 0.15677 D65 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D66 -1.76541 0.00002 0.00000 0.00078 0.00078 -1.76463 D67 2.00702 0.00001 0.00000 0.00073 0.00073 2.00775 D68 1.76533 -0.00002 0.00000 -0.00024 -0.00024 1.76509 D69 -0.00009 0.00000 0.00000 0.00056 0.00056 0.00047 D70 -2.51084 -0.00001 0.00000 0.00050 0.00050 -2.51034 D71 -2.00700 -0.00001 0.00000 -0.00087 -0.00087 -2.00788 D72 2.51077 0.00001 0.00000 -0.00008 -0.00008 2.51069 D73 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00012 D74 -1.90844 -0.00001 0.00000 -0.00182 -0.00182 -1.91026 D75 0.09933 0.00000 0.00000 -0.00125 -0.00125 0.09808 D76 2.69673 0.00002 0.00000 -0.00177 -0.00177 2.69496 D77 1.90845 0.00001 0.00000 0.00179 0.00179 1.91024 D78 -0.09935 0.00000 0.00000 0.00146 0.00146 -0.09789 D79 -2.69666 -0.00002 0.00000 0.00137 0.00137 -2.69529 D80 -1.27467 0.00001 0.00000 0.00498 0.00498 -1.26970 D81 0.44774 0.00001 0.00000 0.00373 0.00373 0.45147 D82 1.27465 -0.00001 0.00000 -0.00472 -0.00472 1.26993 D83 -0.44776 -0.00001 0.00000 -0.00356 -0.00356 -0.45133 D84 1.77759 -0.00001 0.00000 -0.00361 -0.00361 1.77398 D85 -2.48682 -0.00001 0.00000 -0.00365 -0.00365 -2.49047 D86 -0.41366 -0.00001 0.00000 -0.00389 -0.00390 -0.41756 D87 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D88 -2.15919 -0.00001 0.00000 -0.00042 -0.00042 -2.15961 D89 2.08881 -0.00001 0.00000 -0.00016 -0.00016 2.08865 D90 -2.08890 0.00001 0.00000 0.00069 0.00069 -2.08821 D91 2.03514 0.00000 0.00000 0.00002 0.00002 2.03516 D92 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00024 D93 2.15911 0.00001 0.00000 0.00092 0.00092 2.16003 D94 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D95 -2.03522 0.00000 0.00000 0.00051 0.00051 -2.03471 D96 -1.77754 0.00001 0.00000 0.00324 0.00324 -1.77430 D97 0.41372 0.00001 0.00000 0.00352 0.00352 0.41723 D98 2.48688 0.00001 0.00000 0.00325 0.00325 2.49013 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009029 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-4.017875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117904 -0.703739 -0.656757 2 6 0 1.173738 -1.364115 0.115298 3 6 0 1.173673 1.363938 0.114467 4 6 0 2.117943 0.703142 -0.657151 5 1 0 2.685395 -1.244719 -1.410395 6 1 0 1.072099 -2.443659 0.021124 7 1 0 1.072174 2.443453 0.019801 8 1 0 2.685461 1.243677 -1.411084 9 6 0 -2.429268 0.000331 0.337882 10 6 0 -0.738510 0.694684 -0.998091 11 6 0 -0.738736 -0.694996 -0.997801 12 1 0 -2.261521 0.000563 1.424015 13 1 0 -3.506511 0.000366 0.124455 14 1 0 -0.457385 1.341986 -1.811430 15 1 0 -0.457475 -1.342846 -1.810642 16 8 0 -1.820517 1.148163 -0.247202 17 8 0 -1.820729 -1.147916 -0.246646 18 6 0 0.727166 0.779121 1.438646 19 1 0 1.416636 1.142243 2.212132 20 1 0 -0.254869 1.184026 1.703791 21 6 0 0.727050 -0.778549 1.439062 22 1 0 -0.255104 -1.183175 1.704214 23 1 0 1.416284 -1.141358 2.212910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386944 0.000000 3 C 2.400342 2.728054 0.000000 4 C 1.406881 2.400365 1.386972 0.000000 5 H 1.087509 2.151069 3.378698 2.164149 0.000000 6 H 2.140222 1.088399 3.810095 3.384701 2.467676 7 H 3.384686 3.810120 1.088401 2.140229 4.272067 8 H 2.164153 3.378717 2.151109 1.087507 2.488396 9 C 4.707632 3.859134 3.858825 4.707565 5.546747 10 C 3.198624 3.022413 2.311305 2.876741 3.956565 11 C 2.876939 2.311766 3.022194 3.198664 3.492434 12 H 4.899491 3.921236 3.921004 4.899447 5.835802 13 H 5.721896 4.875103 4.874787 5.721825 6.499669 14 H 3.485739 3.700787 2.523869 2.893579 4.090102 15 H 2.893525 2.523995 3.700455 3.485597 3.169772 16 O 4.371320 3.925368 3.023663 3.984667 5.232795 17 O 3.984760 3.024001 3.925081 4.371278 4.654979 18 C 2.919544 2.558152 1.514870 2.516426 4.005949 19 H 3.482808 3.276820 2.123295 2.986206 4.519961 20 H 3.842641 3.325245 2.144540 3.381646 4.923627 21 C 2.516451 1.514850 2.558179 2.919606 3.488815 22 H 3.381598 2.144524 3.325130 3.842602 4.283819 23 H 2.986431 2.123306 3.277017 3.483067 3.840529 6 7 8 9 10 6 H 0.000000 7 H 4.887112 0.000000 8 H 4.272072 2.467710 0.000000 9 C 4.281705 4.281369 5.546643 0.000000 10 C 3.763815 2.715304 3.492211 2.263981 0.000000 11 C 2.715723 3.763612 3.956562 2.263941 1.389681 12 H 4.365243 4.364981 5.835731 1.099011 2.944140 13 H 5.191108 5.190759 6.499555 1.098181 3.066596 14 H 4.475341 2.627964 3.169767 3.210592 1.076825 15 H 2.628070 4.475088 4.089962 3.210646 2.211504 16 O 4.619569 3.180681 4.654845 1.424928 1.392916 17 O 3.181054 4.619288 5.232722 1.424944 2.265180 18 C 3.537606 2.214081 3.488796 3.432386 2.844824 19 H 4.216387 2.572570 3.840300 4.428065 3.892364 20 H 4.213349 2.486568 4.283870 2.827518 2.788105 21 C 2.214090 3.537614 4.006009 3.432433 3.202811 22 H 2.486580 4.213235 4.923578 2.827462 3.326032 23 H 2.572621 4.216517 4.520237 4.428032 4.280738 11 12 13 14 15 11 C 0.000000 12 H 2.944124 0.000000 13 H 3.066524 1.799682 0.000000 14 H 2.211435 3.939851 3.852890 0.000000 15 H 1.076813 3.939839 3.852978 2.684831 0.000000 16 O 2.265146 2.074714 2.073196 2.083868 3.241505 17 O 1.392867 2.074707 2.073193 3.241430 2.083877 18 C 3.202837 3.088466 4.500842 3.504708 4.057585 19 H 4.280742 3.931082 5.468058 4.443074 5.086322 20 H 3.326177 2.346383 3.803752 3.524592 4.333286 21 C 2.844962 3.088495 4.500882 4.057740 3.504584 22 H 2.788028 2.346371 3.803690 4.333256 3.524296 23 H 3.892559 3.930979 5.468006 5.086546 4.443033 16 17 18 19 20 16 O 0.000000 17 O 2.296079 0.000000 18 C 3.077169 3.611849 0.000000 19 H 4.065406 4.665936 1.097956 0.000000 20 H 2.501783 3.419661 1.094825 1.747594 0.000000 21 C 3.611898 3.077210 1.557671 2.182341 2.210418 22 H 3.419603 2.501655 2.210427 2.908654 2.367202 23 H 4.665935 4.065430 2.182340 2.283602 2.908499 21 22 23 21 C 0.000000 22 H 1.094831 0.000000 23 H 1.097960 1.747587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110344 0.703212 -0.723294 2 6 0 -1.191541 1.364036 0.078408 3 6 0 -1.191150 -1.364017 0.078759 4 6 0 -2.110217 -0.703668 -0.723081 5 1 0 -2.653390 1.243800 -1.495008 6 1 0 -1.087047 2.443552 -0.012918 7 1 0 -1.086544 -2.443560 -0.012131 8 1 0 -2.653162 -1.244596 -1.494624 9 6 0 2.402605 0.000130 0.417216 10 6 0 0.755715 -0.695004 -0.972083 11 6 0 0.755778 0.694677 -0.972387 12 1 0 2.200052 0.000343 1.497399 13 1 0 3.486148 0.000136 0.238506 14 1 0 0.500935 -1.342689 -1.793755 15 1 0 0.500705 1.342143 -1.794124 16 8 0 1.813090 -1.148028 -0.186626 17 8 0 1.813032 1.148051 -0.187056 18 6 0 -0.787478 -0.778578 1.416347 19 1 0 -1.501401 -1.141454 2.167441 20 1 0 0.185576 -1.183248 1.713078 21 6 0 -0.787546 0.779093 1.416093 22 1 0 0.185539 1.183953 1.712485 23 1 0 -1.501324 1.142148 2.167243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116316 1.0146860 0.9502326 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8571433767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000162 -0.000024 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565013 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009822 0.000016257 -0.000004241 2 6 -0.000022833 0.000008775 -0.000007705 3 6 -0.000009027 -0.000012181 -0.000003819 4 6 -0.000001546 -0.000014742 -0.000001699 5 1 -0.000000398 0.000001281 -0.000001025 6 1 0.000006193 -0.000000895 -0.000001639 7 1 0.000002438 0.000000206 -0.000003988 8 1 -0.000000897 -0.000000892 -0.000001574 9 6 0.000047981 0.000000644 -0.000039711 10 6 -0.000003974 0.000037668 0.000013745 11 6 0.000016606 -0.000039099 0.000020100 12 1 0.000013484 -0.000000023 -0.000007048 13 1 0.000000727 0.000000772 -0.000004010 14 1 -0.000000704 0.000001344 -0.000000381 15 1 -0.000005776 -0.000001381 -0.000004652 16 8 -0.000016286 -0.000054073 0.000019720 17 8 -0.000020526 0.000054702 0.000018298 18 6 0.000007911 0.000006818 0.000010064 19 1 -0.000003858 -0.000001042 0.000001209 20 1 -0.000012788 0.000005774 -0.000007804 21 6 0.000008190 -0.000005899 0.000014549 22 1 -0.000010682 -0.000005381 -0.000009121 23 1 -0.000004055 0.000001368 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054702 RMS 0.000016136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046486 RMS 0.000006575 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04003 0.00053 0.00107 0.00207 0.00372 Eigenvalues --- 0.00541 0.01372 0.01427 0.01474 0.01480 Eigenvalues --- 0.01780 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02858 0.03064 0.03281 0.03282 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04933 0.05223 Eigenvalues --- 0.05230 0.05355 0.05420 0.06065 0.06358 Eigenvalues --- 0.08154 0.08261 0.08778 0.09276 0.11103 Eigenvalues --- 0.11644 0.12035 0.12651 0.15398 0.16156 Eigenvalues --- 0.16858 0.18780 0.22885 0.23763 0.25385 Eigenvalues --- 0.25873 0.27418 0.28167 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33139 0.33768 0.34977 Eigenvalues --- 0.34998 0.35866 0.35955 0.38581 0.38712 Eigenvalues --- 0.40514 0.40819 0.43025 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D72 D76 1 0.56618 0.56523 -0.17008 0.16958 0.14718 D79 R16 D68 D66 D33 1 -0.14673 -0.13241 -0.11563 0.11503 -0.10587 RFO step: Lambda0=1.609268997D-08 Lambda=-9.82378628D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036088 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62094 0.00001 0.00000 0.00003 0.00003 2.62098 R2 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05509 R4 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R5 4.36861 -0.00001 0.00000 -0.00103 -0.00103 4.36758 R6 2.86265 0.00000 0.00000 0.00008 0.00008 2.86273 R7 2.62100 0.00000 0.00000 -0.00013 -0.00013 2.62087 R8 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R9 4.36773 -0.00001 0.00000 0.00171 0.00171 4.36944 R10 2.86269 0.00000 0.00000 -0.00004 -0.00004 2.86265 R11 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R12 2.07683 -0.00001 0.00000 0.00001 0.00001 2.07684 R13 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R14 2.69272 -0.00005 0.00000 -0.00015 -0.00015 2.69258 R15 2.69275 -0.00005 0.00000 -0.00024 -0.00024 2.69251 R16 2.62612 0.00001 0.00000 0.00001 0.00001 2.62613 R17 2.03490 0.00000 0.00000 -0.00004 -0.00004 2.03487 R18 2.63223 -0.00002 0.00000 -0.00018 -0.00018 2.63205 R19 2.03488 0.00000 0.00000 0.00003 0.00003 2.03491 R20 2.63214 -0.00001 0.00000 0.00011 0.00011 2.63225 R21 4.43402 -0.00001 0.00000 -0.00276 -0.00276 4.43126 R22 4.43400 0.00000 0.00000 -0.00264 -0.00264 4.43135 R23 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R24 2.06892 0.00000 0.00000 0.00004 0.00004 2.06896 R25 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R26 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 R27 2.07484 0.00000 0.00000 -0.00002 -0.00002 2.07482 A1 2.06725 0.00000 0.00000 -0.00009 -0.00009 2.06717 A2 2.09918 0.00000 0.00000 0.00004 0.00004 2.09922 A3 2.09121 0.00000 0.00000 0.00001 0.00001 2.09122 A4 2.08022 0.00000 0.00000 -0.00009 -0.00009 2.08012 A5 1.72878 0.00000 0.00000 0.00025 0.00025 1.72903 A6 2.09801 0.00000 0.00000 -0.00005 -0.00005 2.09796 A7 1.73977 0.00000 0.00000 0.00003 0.00003 1.73980 A8 2.01693 0.00000 0.00000 -0.00006 -0.00006 2.01687 A9 1.63577 0.00000 0.00000 0.00017 0.00017 1.63594 A10 2.08018 0.00000 0.00000 0.00000 0.00000 2.08019 A11 1.72896 0.00000 0.00000 -0.00030 -0.00030 1.72866 A12 2.09791 0.00000 0.00000 0.00025 0.00024 2.09816 A13 1.73977 0.00000 0.00000 0.00002 0.00002 1.73980 A14 2.01689 0.00000 0.00000 0.00007 0.00007 2.01696 A15 1.63597 0.00000 0.00000 -0.00044 -0.00044 1.63553 A16 2.06719 0.00000 0.00000 0.00012 0.00012 2.06730 A17 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09120 A18 2.09921 0.00000 0.00000 -0.00005 -0.00005 2.09916 A19 1.91962 0.00000 0.00000 0.00002 0.00002 1.91964 A20 1.91816 0.00000 0.00000 -0.00006 -0.00006 1.91809 A21 1.91813 0.00000 0.00000 0.00003 0.00003 1.91815 A22 1.91691 0.00000 0.00000 -0.00003 -0.00003 1.91688 A23 1.91689 0.00000 0.00000 0.00004 0.00004 1.91693 A24 1.87364 0.00001 0.00000 0.00001 0.00001 1.87365 A25 1.86460 0.00000 0.00000 -0.00032 -0.00032 1.86427 A26 1.54432 0.00000 0.00000 -0.00048 -0.00048 1.54384 A27 1.86387 0.00001 0.00000 -0.00004 -0.00004 1.86383 A28 2.21595 0.00000 0.00000 0.00030 0.00030 2.21625 A29 1.90215 -0.00001 0.00000 0.00009 0.00009 1.90223 A30 1.99793 0.00000 0.00000 0.00015 0.00015 1.99808 A31 1.86440 0.00000 0.00000 0.00028 0.00028 1.86468 A32 1.54403 0.00000 0.00000 0.00042 0.00042 1.54445 A33 1.86383 0.00001 0.00000 0.00010 0.00010 1.86393 A34 2.21609 0.00000 0.00000 -0.00015 -0.00015 2.21595 A35 1.90224 -0.00001 0.00000 -0.00020 -0.00020 1.90204 A36 1.99803 0.00001 0.00000 -0.00015 -0.00015 1.99788 A37 1.82191 0.00000 0.00000 0.00046 0.00046 1.82237 A38 1.82186 0.00000 0.00000 0.00061 0.00061 1.82247 A39 1.05746 0.00001 0.00000 0.00075 0.00076 1.05822 A40 1.86602 0.00000 0.00000 -0.00005 -0.00005 1.86597 A41 1.86600 0.00001 0.00000 0.00000 0.00000 1.86601 A42 1.87867 0.00000 0.00000 0.00011 0.00011 1.87878 A43 1.91060 -0.00001 0.00000 -0.00010 -0.00010 1.91050 A44 1.96742 0.00000 0.00000 -0.00003 -0.00003 1.96739 A45 1.84454 0.00000 0.00000 -0.00002 -0.00002 1.84452 A46 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A47 1.94949 0.00000 0.00000 0.00004 0.00004 1.94952 A48 2.15519 -0.00001 0.00000 -0.00010 -0.00010 2.15509 A49 1.96741 0.00000 0.00000 0.00001 0.00001 1.96742 A50 1.91060 -0.00001 0.00000 -0.00009 -0.00009 1.91051 A51 1.87870 0.00000 0.00000 0.00000 0.00000 1.87871 A52 1.94949 0.00000 0.00000 0.00002 0.00002 1.94951 A53 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A54 1.84452 0.00000 0.00000 0.00005 0.00005 1.84457 A55 2.15524 -0.00001 0.00000 -0.00028 -0.00028 2.15496 D1 2.99642 0.00000 0.00000 0.00028 0.00028 2.99670 D2 1.13761 0.00000 0.00000 0.00011 0.00011 1.13772 D3 -0.60283 0.00000 0.00000 -0.00024 -0.00024 -0.60306 D4 0.09609 0.00000 0.00000 0.00046 0.00046 0.09655 D5 -1.76273 0.00000 0.00000 0.00030 0.00030 -1.76243 D6 2.78002 0.00000 0.00000 -0.00005 -0.00005 2.77997 D7 -0.00012 0.00000 0.00000 0.00036 0.00036 0.00025 D8 -2.90147 0.00000 0.00000 0.00019 0.00019 -2.90129 D9 2.90136 0.00000 0.00000 0.00018 0.00018 2.90154 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.98591 0.00000 0.00000 -0.00007 -0.00007 -0.98598 D12 1.25421 0.00000 0.00000 -0.00001 -0.00001 1.25420 D13 -3.01935 0.00001 0.00000 -0.00002 -0.00002 -3.01937 D14 -3.11311 0.00000 0.00000 -0.00005 -0.00005 -3.11316 D15 -0.87299 0.00000 0.00000 0.00000 0.00000 -0.87299 D16 1.13664 0.00001 0.00000 -0.00001 -0.00001 1.13663 D17 1.13281 0.00000 0.00000 -0.00004 -0.00004 1.13277 D18 -2.91026 0.00000 0.00000 0.00002 0.00002 -2.91024 D19 -0.90063 0.00001 0.00000 0.00001 0.00001 -0.90062 D20 0.57096 0.00000 0.00000 0.00042 0.00042 0.57137 D21 2.75214 0.00000 0.00000 0.00038 0.00038 2.75252 D22 -1.53418 0.00000 0.00000 0.00039 0.00039 -1.53380 D23 -3.01247 0.00000 0.00000 -0.00009 -0.00009 -3.01256 D24 -0.83129 0.00000 0.00000 -0.00013 -0.00013 -0.83141 D25 1.16557 0.00000 0.00000 -0.00012 -0.00012 1.16546 D26 -1.22198 0.00000 0.00000 0.00003 0.00003 -1.22195 D27 0.95921 0.00000 0.00000 -0.00001 -0.00001 0.95919 D28 2.95606 0.00000 0.00000 0.00000 0.00000 2.95606 D29 -2.99658 0.00000 0.00000 0.00019 0.00019 -2.99638 D30 -0.09635 0.00000 0.00000 0.00038 0.00038 -0.09598 D31 -1.13766 0.00000 0.00000 0.00003 0.00003 -1.13762 D32 1.76256 0.00000 0.00000 0.00022 0.00022 1.76278 D33 0.60310 0.00000 0.00000 -0.00061 -0.00061 0.60248 D34 -2.77987 0.00000 0.00000 -0.00043 -0.00043 -2.78030 D35 0.98596 0.00000 0.00000 -0.00006 -0.00006 0.98589 D36 -1.25416 0.00000 0.00000 -0.00014 -0.00014 -1.25430 D37 3.01941 -0.00001 0.00000 -0.00014 -0.00014 3.01927 D38 3.11317 0.00000 0.00000 -0.00014 -0.00014 3.11303 D39 0.87306 0.00000 0.00000 -0.00022 -0.00022 0.87284 D40 -1.13656 -0.00001 0.00000 -0.00022 -0.00022 -1.13678 D41 -1.13274 0.00000 0.00000 -0.00016 -0.00016 -1.13290 D42 2.91033 0.00000 0.00000 -0.00024 -0.00024 2.91009 D43 0.90071 -0.00001 0.00000 -0.00024 -0.00024 0.90047 D44 1.53379 0.00000 0.00000 0.00085 0.00085 1.53464 D45 -2.75252 0.00000 0.00000 0.00083 0.00083 -2.75169 D46 -0.57134 0.00000 0.00000 0.00078 0.00078 -0.57056 D47 -1.16556 0.00000 0.00000 0.00009 0.00009 -1.16547 D48 0.83131 0.00000 0.00000 0.00007 0.00007 0.83138 D49 3.01249 0.00000 0.00000 0.00002 0.00002 3.01252 D50 -2.95615 0.00000 0.00000 0.00027 0.00027 -2.95588 D51 -0.95928 0.00000 0.00000 0.00026 0.00026 -0.95902 D52 1.22190 0.00000 0.00000 0.00021 0.00021 1.22211 D53 -2.59386 0.00000 0.00000 0.00054 0.00054 -2.59332 D54 2.59382 0.00000 0.00000 -0.00042 -0.00042 2.59340 D55 -0.48138 0.00000 0.00000 0.00047 0.00047 -0.48091 D56 -1.57687 -0.00001 0.00000 -0.00049 -0.00049 -1.57736 D57 1.57688 0.00001 0.00000 0.00046 0.00046 1.57734 D58 0.48138 0.00000 0.00000 -0.00050 -0.00050 0.48088 D59 1.92879 0.00000 0.00000 -0.00071 -0.00071 1.92808 D60 -2.24028 0.00000 0.00000 -0.00075 -0.00075 -2.24102 D61 -0.15684 0.00000 0.00000 -0.00071 -0.00071 -0.15755 D62 -1.92888 0.00000 0.00000 0.00099 0.00099 -1.92789 D63 2.24022 0.00000 0.00000 0.00092 0.00092 2.24114 D64 0.15677 0.00000 0.00000 0.00094 0.00094 0.15770 D65 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D66 -1.76463 0.00000 0.00000 -0.00069 -0.00069 -1.76533 D67 2.00775 0.00001 0.00000 0.00020 0.00020 2.00794 D68 1.76509 0.00000 0.00000 -0.00074 -0.00074 1.76435 D69 0.00047 0.00000 0.00000 -0.00146 -0.00146 -0.00100 D70 -2.51034 0.00000 0.00000 -0.00057 -0.00057 -2.51091 D71 -2.00788 -0.00001 0.00000 0.00020 0.00020 -2.00767 D72 2.51069 -0.00001 0.00000 -0.00052 -0.00052 2.51016 D73 -0.00012 0.00000 0.00000 0.00037 0.00037 0.00025 D74 -1.91026 0.00000 0.00000 0.00057 0.00057 -1.90968 D75 0.09808 0.00000 0.00000 0.00022 0.00022 0.09829 D76 2.69496 -0.00001 0.00000 0.00109 0.00109 2.69605 D77 1.91024 0.00000 0.00000 -0.00052 -0.00052 1.90972 D78 -0.09789 0.00000 0.00000 -0.00080 -0.00080 -0.09869 D79 -2.69529 0.00001 0.00000 -0.00004 -0.00004 -2.69533 D80 -1.26970 0.00000 0.00000 -0.00141 -0.00141 -1.27111 D81 0.45147 0.00000 0.00000 -0.00081 -0.00081 0.45066 D82 1.26993 0.00000 0.00000 0.00070 0.00070 1.27063 D83 -0.45133 0.00000 0.00000 0.00036 0.00036 -0.45097 D84 1.77398 0.00000 0.00000 0.00106 0.00106 1.77504 D85 -2.49047 0.00000 0.00000 0.00113 0.00113 -2.48934 D86 -0.41756 0.00000 0.00000 0.00114 0.00114 -0.41642 D87 0.00021 0.00000 0.00000 -0.00065 -0.00065 -0.00044 D88 -2.15961 0.00001 0.00000 -0.00055 -0.00055 -2.16016 D89 2.08865 0.00000 0.00000 -0.00063 -0.00063 2.08803 D90 -2.08821 0.00000 0.00000 -0.00078 -0.00078 -2.08899 D91 2.03516 0.00000 0.00000 -0.00068 -0.00068 2.03448 D92 0.00024 0.00000 0.00000 -0.00076 -0.00076 -0.00052 D93 2.16003 -0.00001 0.00000 -0.00078 -0.00078 2.15926 D94 0.00021 0.00000 0.00000 -0.00067 -0.00067 -0.00046 D95 -2.03471 0.00000 0.00000 -0.00075 -0.00075 -2.03546 D96 -1.77430 0.00000 0.00000 -0.00008 -0.00008 -1.77437 D97 0.41723 0.00000 0.00000 -0.00012 -0.00012 0.41711 D98 2.49013 0.00000 0.00000 -0.00006 -0.00006 2.49007 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-4.107222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117850 -0.703772 -0.656749 2 6 0 1.173386 -1.363984 0.115115 3 6 0 1.174127 1.364081 0.114698 4 6 0 2.118075 0.703109 -0.657039 5 1 0 2.685275 -1.244778 -1.410413 6 1 0 1.071804 -2.443543 0.021019 7 1 0 1.072724 2.443594 0.019919 8 1 0 2.685683 1.243606 -1.410938 9 6 0 -2.428860 0.000138 0.338087 10 6 0 -0.738761 0.694564 -0.998372 11 6 0 -0.738589 -0.695123 -0.997866 12 1 0 -2.260231 0.000485 1.424087 13 1 0 -3.506266 0.000130 0.125515 14 1 0 -0.457234 1.342070 -1.811384 15 1 0 -0.457642 -1.342901 -1.810895 16 8 0 -1.820690 1.147932 -0.247484 17 8 0 -1.820749 -1.147988 -0.246811 18 6 0 0.726903 0.779258 1.438608 19 1 0 1.415843 1.142368 2.212574 20 1 0 -0.255321 1.184185 1.703103 21 6 0 0.726810 -0.778435 1.438973 22 1 0 -0.255336 -1.183102 1.704109 23 1 0 1.416099 -1.141273 2.212744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386962 0.000000 3 C 2.400366 2.728065 0.000000 4 C 1.406880 2.400318 1.386903 0.000000 5 H 1.087505 2.151105 3.378709 2.164151 0.000000 6 H 2.140184 1.088404 3.810151 3.384651 2.467656 7 H 3.384683 3.810097 1.088400 2.140168 4.272032 8 H 2.164143 3.378669 2.151018 1.087511 2.488384 9 C 4.707203 3.858332 3.858985 4.707342 5.546300 10 C 3.198792 3.022214 2.312211 2.877168 3.956620 11 C 2.876748 2.311223 3.022681 3.198710 3.492157 12 H 4.898310 3.919810 3.920294 4.898400 5.834646 13 H 5.721721 4.874429 4.875095 5.721869 6.499542 14 H 3.485642 3.700411 2.524206 2.893614 4.089978 15 H 2.893734 2.523928 3.701125 3.485952 3.169849 16 O 4.371315 3.925008 3.024372 3.984906 5.232703 17 O 3.984713 3.023656 3.925616 4.371405 4.654846 18 C 2.919698 2.558216 1.514848 2.516524 4.006103 19 H 3.483398 3.277181 2.123362 2.986763 4.520614 20 H 3.842554 3.325068 2.144461 3.381525 4.923509 21 C 2.516470 1.514892 2.558158 2.919565 3.488848 22 H 3.381629 2.144497 3.325317 3.842641 4.283835 23 H 2.986278 2.123337 3.276759 3.482839 3.840415 6 7 8 9 10 6 H 0.000000 7 H 4.887137 0.000000 8 H 4.272023 2.467582 0.000000 9 C 4.280977 4.281682 5.546517 0.000000 10 C 3.763644 2.716155 3.492631 2.263800 0.000000 11 C 2.715258 3.764078 3.956632 2.263885 1.389687 12 H 4.363981 4.364522 5.834790 1.099014 2.943625 13 H 5.190489 5.191224 6.499780 1.098175 3.066667 14 H 4.475100 2.628269 3.169854 3.210657 1.076805 15 H 2.628027 4.475650 4.090291 3.210541 2.211443 16 O 4.619233 3.181523 4.655123 1.424850 1.392820 17 O 3.180733 4.619826 5.232862 1.424815 2.265070 18 C 3.537650 2.214110 3.488890 3.431766 2.845034 19 H 4.216638 2.572675 3.840909 4.427204 3.892688 20 H 4.213203 2.486548 4.283723 2.826572 2.787725 21 C 2.214091 3.537632 4.005974 3.431673 3.202855 22 H 2.486525 4.213450 4.923618 2.826708 3.326068 23 H 2.572568 4.216356 4.520018 4.427287 4.280769 11 12 13 14 15 11 C 0.000000 12 H 2.943658 0.000000 13 H 3.066822 1.799692 0.000000 14 H 2.211589 3.939406 3.853437 0.000000 15 H 1.076830 3.939431 3.853248 2.684971 0.000000 16 O 2.265142 2.074604 2.073100 2.083863 3.241358 17 O 1.392925 2.074617 2.073106 3.241520 2.083844 18 C 3.202792 3.087016 4.500108 3.504481 4.057829 19 H 4.280757 3.929265 5.466962 4.443032 5.086728 20 H 3.325745 2.344922 3.802553 3.523821 4.333045 21 C 2.844736 3.086965 4.500030 4.057502 3.504738 22 H 2.787889 2.344972 3.802702 4.333122 3.524445 23 H 3.892268 3.929503 5.467083 5.086254 4.443110 16 17 18 19 20 16 O 0.000000 17 O 2.295920 0.000000 18 C 3.077183 3.611849 0.000000 19 H 4.065349 4.665815 1.097957 0.000000 20 H 2.501296 3.419322 1.094846 1.747597 0.000000 21 C 3.611756 3.077092 1.557694 2.182363 2.210481 22 H 3.419469 2.501568 2.210462 2.908468 2.367287 23 H 4.665832 4.065297 2.182365 2.283641 2.908803 21 22 23 21 C 0.000000 22 H 1.094834 0.000000 23 H 1.097949 1.747614 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110208 0.703915 -0.722861 2 6 0 -1.191003 1.364011 0.079012 3 6 0 -1.191829 -1.364053 0.078292 4 6 0 -2.110475 -0.702965 -0.723301 5 1 0 -2.653110 1.245020 -1.494307 6 1 0 -1.086411 2.443577 -0.011661 7 1 0 -1.087473 -2.443560 -0.013291 8 1 0 -2.653591 -1.243364 -1.495101 9 6 0 2.402172 -0.000275 0.417447 10 6 0 0.755852 -0.694499 -0.972686 11 6 0 0.755715 0.695188 -0.972043 12 1 0 2.198743 -0.000726 1.497470 13 1 0 3.485850 -0.000288 0.239595 14 1 0 0.500563 -1.341911 -1.794389 15 1 0 0.501054 1.343060 -1.793610 16 8 0 1.813085 -1.147986 -0.187476 17 8 0 1.813206 1.147934 -0.186566 18 6 0 -0.787344 -0.779382 1.415946 19 1 0 -1.500804 -1.142543 2.167343 20 1 0 0.185862 -1.184375 1.711815 21 6 0 -0.787206 0.778311 1.416473 22 1 0 0.185931 1.182912 1.713064 23 1 0 -1.500982 1.141098 2.167740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116176 1.0147174 0.9502786 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8656981435 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000015 0.000064 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565039 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011649 -0.000002272 0.000003331 2 6 0.000013757 0.000004234 0.000005154 3 6 -0.000015614 0.000003249 -0.000003351 4 6 0.000012797 -0.000001289 -0.000001622 5 1 -0.000000792 -0.000000285 -0.000000595 6 1 -0.000004122 0.000000883 -0.000003710 7 1 0.000003746 0.000000648 0.000001297 8 1 0.000000254 -0.000000532 0.000000522 9 6 -0.000005269 -0.000001283 0.000002424 10 6 0.000024846 0.000002017 0.000005239 11 6 -0.000018944 0.000000685 -0.000008668 12 1 0.000001952 0.000000101 0.000001031 13 1 0.000000206 -0.000001622 -0.000000577 14 1 -0.000004213 0.000000314 -0.000004237 15 1 0.000006442 -0.000000246 0.000004708 16 8 -0.000005624 0.000004725 -0.000002355 17 8 0.000003989 -0.000005890 0.000000142 18 6 -0.000000140 -0.000000982 0.000005851 19 1 -0.000000234 -0.000000268 -0.000000075 20 1 0.000001789 0.000000270 -0.000002390 21 6 -0.000000788 -0.000001134 -0.000003300 22 1 -0.000002470 -0.000001040 0.000000176 23 1 0.000000082 -0.000000281 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024846 RMS 0.000005736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007480 RMS 0.000001633 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00050 0.00133 0.00214 0.00416 Eigenvalues --- 0.00536 0.01372 0.01420 0.01473 0.01480 Eigenvalues --- 0.01771 0.01957 0.02288 0.02327 0.02502 Eigenvalues --- 0.02856 0.03066 0.03279 0.03287 0.03657 Eigenvalues --- 0.04017 0.04246 0.04684 0.04927 0.05223 Eigenvalues --- 0.05230 0.05355 0.05413 0.06055 0.06358 Eigenvalues --- 0.08154 0.08263 0.08780 0.09283 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15398 0.16158 Eigenvalues --- 0.16858 0.18789 0.22904 0.23764 0.25386 Eigenvalues --- 0.25872 0.27421 0.28166 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33140 0.33774 0.34977 Eigenvalues --- 0.34998 0.35866 0.35956 0.38582 0.38712 Eigenvalues --- 0.40515 0.40821 0.43025 Eigenvectors required to have negative eigenvalues: R5 R9 D72 D70 D79 1 0.56593 0.56444 0.17050 -0.16991 -0.14818 D76 R16 D66 D68 D3 1 0.14753 -0.13188 0.11597 -0.11496 0.10661 RFO step: Lambda0=1.416982850D-11 Lambda=-4.31285630D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031752 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62098 -0.00001 0.00000 -0.00010 -0.00010 2.62088 R2 2.65862 0.00000 0.00000 0.00001 0.00001 2.65862 R3 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R4 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05678 R5 4.36758 0.00000 0.00000 0.00133 0.00133 4.36891 R6 2.86273 0.00000 0.00000 -0.00006 -0.00006 2.86267 R7 2.62087 0.00001 0.00000 0.00009 0.00009 2.62096 R8 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R9 4.36944 0.00000 0.00000 -0.00125 -0.00125 4.36820 R10 2.86265 0.00000 0.00000 0.00007 0.00007 2.86272 R11 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R12 2.07684 0.00000 0.00000 0.00002 0.00002 2.07686 R13 2.07525 0.00000 0.00000 -0.00004 -0.00004 2.07521 R14 2.69258 0.00001 0.00000 -0.00003 -0.00003 2.69254 R15 2.69251 0.00000 0.00000 0.00006 0.00006 2.69257 R16 2.62613 0.00000 0.00000 0.00001 0.00001 2.62614 R17 2.03487 0.00000 0.00000 0.00003 0.00003 2.03490 R18 2.63205 0.00001 0.00000 0.00017 0.00017 2.63222 R19 2.03491 0.00000 0.00000 -0.00004 -0.00004 2.03487 R20 2.63225 0.00000 0.00000 -0.00015 -0.00015 2.63210 R21 4.43126 0.00000 0.00000 -0.00263 -0.00263 4.42863 R22 4.43135 0.00000 0.00000 -0.00227 -0.00227 4.42909 R23 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07482 R24 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 R25 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R26 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R27 2.07482 0.00000 0.00000 0.00001 0.00001 2.07484 A1 2.06717 0.00000 0.00000 0.00010 0.00010 2.06727 A2 2.09922 0.00000 0.00000 -0.00004 -0.00004 2.09918 A3 2.09122 0.00000 0.00000 -0.00002 -0.00002 2.09120 A4 2.08012 0.00000 0.00000 0.00007 0.00007 2.08019 A5 1.72903 0.00000 0.00000 -0.00027 -0.00027 1.72876 A6 2.09796 0.00000 0.00000 0.00012 0.00012 2.09808 A7 1.73980 0.00000 0.00000 -0.00007 -0.00007 1.73973 A8 2.01687 0.00000 0.00000 0.00007 0.00007 2.01694 A9 1.63594 0.00000 0.00000 -0.00023 -0.00023 1.63571 A10 2.08019 0.00000 0.00000 -0.00006 -0.00006 2.08013 A11 1.72866 0.00000 0.00000 0.00027 0.00027 1.72893 A12 2.09816 0.00000 0.00000 -0.00013 -0.00013 2.09803 A13 1.73980 0.00000 0.00000 0.00006 0.00006 1.73986 A14 2.01696 0.00000 0.00000 -0.00007 -0.00007 2.01689 A15 1.63553 0.00000 0.00000 0.00024 0.00024 1.63577 A16 2.06730 0.00000 0.00000 -0.00010 -0.00010 2.06720 A17 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A18 2.09916 0.00000 0.00000 0.00004 0.00004 2.09920 A19 1.91964 0.00000 0.00000 0.00004 0.00004 1.91968 A20 1.91809 0.00000 0.00000 0.00005 0.00005 1.91815 A21 1.91815 0.00000 0.00000 -0.00005 -0.00005 1.91811 A22 1.91688 0.00000 0.00000 0.00004 0.00004 1.91691 A23 1.91693 0.00000 0.00000 -0.00004 -0.00004 1.91689 A24 1.87365 0.00000 0.00000 -0.00004 -0.00005 1.87360 A25 1.86427 0.00000 0.00000 0.00031 0.00031 1.86458 A26 1.54384 0.00000 0.00000 0.00045 0.00045 1.54429 A27 1.86383 0.00000 0.00000 0.00022 0.00022 1.86405 A28 2.21625 0.00000 0.00000 -0.00022 -0.00022 2.21603 A29 1.90223 0.00000 0.00000 -0.00018 -0.00018 1.90205 A30 1.99808 0.00000 0.00000 -0.00019 -0.00019 1.99789 A31 1.86468 0.00000 0.00000 -0.00031 -0.00031 1.86437 A32 1.54445 0.00000 0.00000 -0.00050 -0.00050 1.54396 A33 1.86393 0.00000 0.00000 0.00001 0.00001 1.86394 A34 2.21595 0.00000 0.00000 0.00023 0.00023 2.21618 A35 1.90204 0.00000 0.00000 0.00015 0.00015 1.90219 A36 1.99788 0.00000 0.00000 0.00012 0.00012 1.99800 A37 1.82237 0.00000 0.00000 0.00074 0.00074 1.82310 A38 1.82247 0.00000 0.00000 0.00074 0.00074 1.82321 A39 1.05822 0.00000 0.00000 0.00066 0.00066 1.05888 A40 1.86597 0.00000 0.00000 -0.00003 -0.00003 1.86594 A41 1.86601 0.00000 0.00000 -0.00010 -0.00010 1.86591 A42 1.87878 0.00000 0.00000 -0.00001 -0.00001 1.87877 A43 1.91050 0.00000 0.00000 -0.00005 -0.00005 1.91044 A44 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A45 1.84452 0.00000 0.00000 0.00004 0.00004 1.84456 A46 1.90772 0.00000 0.00000 0.00001 0.00001 1.90773 A47 1.94952 0.00000 0.00000 0.00001 0.00001 1.94954 A48 2.15509 0.00000 0.00000 -0.00025 -0.00025 2.15483 A49 1.96742 0.00000 0.00000 -0.00001 -0.00001 1.96741 A50 1.91051 0.00000 0.00000 0.00001 0.00001 1.91051 A51 1.87871 0.00000 0.00000 0.00003 0.00003 1.87874 A52 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A53 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A54 1.84457 0.00000 0.00000 -0.00002 -0.00002 1.84455 A55 2.15496 0.00000 0.00000 -0.00031 -0.00031 2.15465 D1 2.99670 0.00000 0.00000 -0.00024 -0.00024 2.99647 D2 1.13772 0.00000 0.00000 0.00000 0.00000 1.13772 D3 -0.60306 0.00000 0.00000 0.00041 0.00041 -0.60265 D4 0.09655 0.00000 0.00000 -0.00043 -0.00043 0.09612 D5 -1.76243 0.00000 0.00000 -0.00020 -0.00020 -1.76263 D6 2.77997 0.00000 0.00000 0.00021 0.00021 2.78018 D7 0.00025 0.00000 0.00000 -0.00042 -0.00042 -0.00017 D8 -2.90129 0.00000 0.00000 -0.00023 -0.00023 -2.90152 D9 2.90154 0.00000 0.00000 -0.00023 -0.00023 2.90131 D10 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D11 -0.98598 0.00000 0.00000 0.00003 0.00003 -0.98594 D12 1.25420 0.00000 0.00000 0.00003 0.00003 1.25423 D13 -3.01937 0.00000 0.00000 0.00001 0.00001 -3.01937 D14 -3.11316 0.00000 0.00000 0.00006 0.00006 -3.11310 D15 -0.87299 0.00000 0.00000 0.00006 0.00006 -0.87292 D16 1.13663 0.00000 0.00000 0.00004 0.00004 1.13666 D17 1.13277 0.00000 0.00000 0.00005 0.00005 1.13283 D18 -2.91024 0.00000 0.00000 0.00005 0.00005 -2.91019 D19 -0.90062 0.00000 0.00000 0.00003 0.00003 -0.90060 D20 0.57137 0.00000 0.00000 -0.00043 -0.00043 0.57094 D21 2.75252 0.00000 0.00000 -0.00041 -0.00041 2.75211 D22 -1.53380 0.00000 0.00000 -0.00042 -0.00042 -1.53422 D23 -3.01256 0.00000 0.00000 0.00019 0.00019 -3.01237 D24 -0.83141 0.00000 0.00000 0.00021 0.00021 -0.83120 D25 1.16546 0.00000 0.00000 0.00020 0.00020 1.16566 D26 -1.22195 0.00000 0.00000 0.00000 0.00000 -1.22195 D27 0.95919 0.00000 0.00000 0.00003 0.00003 0.95922 D28 2.95606 0.00000 0.00000 0.00002 0.00002 2.95608 D29 -2.99638 0.00000 0.00000 -0.00023 -0.00023 -2.99661 D30 -0.09598 0.00000 0.00000 -0.00043 -0.00043 -0.09640 D31 -1.13762 0.00000 0.00000 -0.00001 -0.00001 -1.13763 D32 1.76278 0.00000 0.00000 -0.00020 -0.00020 1.76258 D33 0.60248 0.00000 0.00000 0.00041 0.00041 0.60289 D34 -2.78030 0.00000 0.00000 0.00022 0.00021 -2.78008 D35 0.98589 0.00000 0.00000 0.00003 0.00003 0.98593 D36 -1.25430 0.00000 0.00000 0.00005 0.00005 -1.25425 D37 3.01927 0.00000 0.00000 0.00008 0.00008 3.01935 D38 3.11303 0.00000 0.00000 0.00007 0.00007 3.11310 D39 0.87284 0.00000 0.00000 0.00008 0.00008 0.87292 D40 -1.13678 0.00000 0.00000 0.00011 0.00011 -1.13667 D41 -1.13290 0.00000 0.00000 0.00006 0.00006 -1.13284 D42 2.91009 0.00000 0.00000 0.00007 0.00007 2.91017 D43 0.90047 0.00000 0.00000 0.00011 0.00011 0.90058 D44 1.53464 0.00000 0.00000 -0.00043 -0.00043 1.53421 D45 -2.75169 0.00000 0.00000 -0.00041 -0.00041 -2.75211 D46 -0.57056 0.00000 0.00000 -0.00043 -0.00043 -0.57099 D47 -1.16547 0.00000 0.00000 0.00019 0.00019 -1.16528 D48 0.83138 0.00000 0.00000 0.00020 0.00020 0.83158 D49 3.01252 0.00000 0.00000 0.00018 0.00018 3.01270 D50 -2.95588 0.00000 0.00000 0.00001 0.00001 -2.95587 D51 -0.95902 0.00000 0.00000 0.00002 0.00002 -0.95900 D52 1.22211 0.00000 0.00000 0.00000 0.00000 1.22212 D53 -2.59332 0.00000 0.00000 0.00040 0.00040 -2.59293 D54 2.59340 0.00000 0.00000 -0.00052 -0.00052 2.59288 D55 -0.48091 0.00000 0.00000 0.00050 0.00050 -0.48040 D56 -1.57736 0.00000 0.00000 -0.00042 -0.00042 -1.57778 D57 1.57734 0.00000 0.00000 0.00045 0.00045 1.57779 D58 0.48088 0.00000 0.00000 -0.00047 -0.00047 0.48041 D59 1.92808 0.00000 0.00000 -0.00125 -0.00125 1.92683 D60 -2.24102 0.00000 0.00000 -0.00115 -0.00115 -2.24217 D61 -0.15755 0.00000 0.00000 -0.00120 -0.00120 -0.15875 D62 -1.92789 0.00000 0.00000 0.00094 0.00094 -1.92696 D63 2.24114 0.00000 0.00000 0.00094 0.00094 2.24209 D64 0.15770 0.00000 0.00000 0.00095 0.00095 0.15865 D65 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D66 -1.76533 0.00000 0.00000 0.00080 0.00080 -1.76453 D67 2.00794 0.00000 0.00000 -0.00009 -0.00009 2.00786 D68 1.76435 0.00000 0.00000 0.00073 0.00073 1.76508 D69 -0.00100 0.00001 0.00000 0.00155 0.00155 0.00055 D70 -2.51091 0.00000 0.00000 0.00066 0.00066 -2.51025 D71 -2.00767 0.00000 0.00000 -0.00033 -0.00033 -2.00801 D72 2.51016 0.00000 0.00000 0.00048 0.00048 2.51064 D73 0.00025 0.00000 0.00000 -0.00041 -0.00041 -0.00016 D74 -1.90968 0.00000 0.00000 0.00062 0.00062 -1.90907 D75 0.09829 0.00000 0.00000 0.00100 0.00100 0.09929 D76 2.69605 0.00000 0.00000 0.00006 0.00006 2.69611 D77 1.90972 0.00000 0.00000 -0.00063 -0.00063 1.90909 D78 -0.09869 0.00000 0.00000 -0.00034 -0.00034 -0.09903 D79 -2.69533 0.00000 0.00000 -0.00115 -0.00115 -2.69648 D80 -1.27111 0.00000 0.00000 -0.00061 -0.00061 -1.27172 D81 0.45066 0.00000 0.00000 -0.00003 -0.00003 0.45063 D82 1.27063 0.00000 0.00000 0.00090 0.00090 1.27153 D83 -0.45097 0.00000 0.00000 0.00032 0.00032 -0.45065 D84 1.77504 0.00000 0.00000 -0.00009 -0.00009 1.77496 D85 -2.48934 0.00000 0.00000 -0.00010 -0.00010 -2.48944 D86 -0.41642 0.00000 0.00000 -0.00007 -0.00007 -0.41648 D87 -0.00044 0.00000 0.00000 0.00042 0.00042 -0.00002 D88 -2.16016 0.00000 0.00000 0.00041 0.00041 -2.15975 D89 2.08803 0.00000 0.00000 0.00044 0.00044 2.08847 D90 -2.08899 0.00000 0.00000 0.00043 0.00043 -2.08856 D91 2.03448 0.00000 0.00000 0.00041 0.00041 2.03489 D92 -0.00052 0.00000 0.00000 0.00044 0.00044 -0.00007 D93 2.15926 0.00000 0.00000 0.00037 0.00037 2.15963 D94 -0.00046 0.00000 0.00000 0.00035 0.00035 -0.00011 D95 -2.03546 0.00000 0.00000 0.00039 0.00039 -2.03507 D96 -1.77437 0.00000 0.00000 -0.00056 -0.00056 -1.77494 D97 0.41711 0.00000 0.00000 -0.00055 -0.00055 0.41656 D98 2.49007 0.00000 0.00000 -0.00059 -0.00059 2.48948 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.155693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117881 -0.703769 -0.656626 2 6 0 1.173647 -1.364117 0.115309 3 6 0 1.173698 1.363955 0.114519 4 6 0 2.118008 0.703114 -0.656977 5 1 0 2.685406 -1.244752 -1.410239 6 1 0 1.072012 -2.443657 0.021091 7 1 0 1.072360 2.443486 0.019845 8 1 0 2.685651 1.243630 -1.410829 9 6 0 -2.428541 0.000310 0.338234 10 6 0 -0.738555 0.694710 -0.998433 11 6 0 -0.738796 -0.694983 -0.998165 12 1 0 -2.258943 0.000532 1.424097 13 1 0 -3.506107 0.000328 0.126583 14 1 0 -0.457310 1.342089 -1.811669 15 1 0 -0.457363 -1.342890 -1.810893 16 8 0 -1.820802 1.148062 -0.247827 17 8 0 -1.820980 -1.147830 -0.247279 18 6 0 0.726664 0.779145 1.438540 19 1 0 1.415678 1.142333 2.212393 20 1 0 -0.255546 1.184041 1.703080 21 6 0 0.726654 -0.778550 1.438982 22 1 0 -0.255546 -1.183275 1.703862 23 1 0 1.415728 -1.141291 2.212999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386911 0.000000 3 C 2.400340 2.728072 0.000000 4 C 1.406884 2.400352 1.386952 0.000000 5 H 1.087510 2.151036 3.378683 2.164146 0.000000 6 H 2.140176 1.088399 3.810115 3.384680 2.467614 7 H 3.384663 3.810147 1.088402 2.140178 4.272020 8 H 2.164151 3.378698 2.151085 1.087506 2.488382 9 C 4.706955 3.858382 3.858199 4.706961 5.546150 10 C 3.198719 3.022534 2.311549 2.876910 3.956590 11 C 2.877035 2.311926 3.022403 3.198814 3.492450 12 H 4.897146 3.918912 3.918793 4.897161 5.833590 13 H 5.721749 4.874622 4.874443 5.721760 6.499760 14 H 3.485867 3.700922 2.524057 2.893763 4.090178 15 H 2.893560 2.524064 3.700619 3.485712 3.169724 16 O 4.371455 3.925511 3.024058 3.984922 5.232845 17 O 3.984894 3.024242 3.925309 4.371438 4.655038 18 C 2.919631 2.558185 1.514884 2.516507 4.006042 19 H 3.483167 3.276985 2.123381 2.986547 4.520381 20 H 3.842551 3.325165 2.144443 3.381556 4.923514 21 C 2.516482 1.514860 2.558198 2.919630 3.488855 22 H 3.381566 2.144481 3.325226 3.842627 4.283760 23 H 2.986502 2.123336 3.276958 3.483072 3.840656 6 7 8 9 10 6 H 0.000000 7 H 4.887144 0.000000 8 H 4.272039 2.467628 0.000000 9 C 4.281054 4.280980 5.546172 0.000000 10 C 3.763899 2.715607 3.492359 2.263829 0.000000 11 C 2.715836 3.763857 3.956684 2.263765 1.389693 12 H 4.363226 4.363202 5.833619 1.099027 2.943147 13 H 5.190700 5.190643 6.499793 1.098155 3.067112 14 H 4.475457 2.628196 3.169949 3.210639 1.076824 15 H 2.628087 4.475299 4.090070 3.210681 2.211555 16 O 4.619646 3.181220 4.655086 1.424833 1.392909 17 O 3.181287 4.619559 5.232844 1.424844 2.265134 18 C 3.537638 2.214098 3.488879 3.431119 2.844791 19 H 4.216543 2.572572 3.840681 4.426590 3.892363 20 H 4.213276 2.486528 4.283763 2.825939 2.787637 21 C 2.214107 3.537651 4.006033 3.431256 3.202862 22 H 2.486502 4.213388 4.923597 2.826256 3.326038 23 H 2.572695 4.216450 4.520252 4.426782 4.280786 11 12 13 14 15 11 C 0.000000 12 H 2.943117 0.000000 13 H 3.067006 1.799711 0.000000 14 H 2.211489 3.939014 3.853869 0.000000 15 H 1.076808 3.938989 3.853945 2.684979 0.000000 16 O 2.265073 2.074637 2.073097 2.083832 3.241448 17 O 1.392847 2.074619 2.073088 3.241390 2.083840 18 C 3.202836 3.085498 4.499349 3.504648 4.057557 19 H 4.280790 3.927844 5.466145 4.443091 5.086398 20 H 3.325806 2.343528 3.801666 3.524082 4.332911 21 C 2.845032 3.085608 4.499478 4.057784 3.504577 22 H 2.787994 2.343772 3.801956 4.333259 3.524161 23 H 3.892651 3.928019 5.466341 5.086590 4.443064 16 17 18 19 20 16 O 0.000000 17 O 2.295892 0.000000 18 C 3.077258 3.611885 0.000000 19 H 4.065404 4.665917 1.097949 0.000000 20 H 2.501471 3.419372 1.094833 1.747606 0.000000 21 C 3.612019 3.077382 1.557695 2.182363 2.210481 22 H 3.419685 2.501758 2.210481 2.908615 2.367315 23 H 4.666039 4.065623 2.182354 2.283624 2.908666 21 22 23 21 C 0.000000 22 H 1.094842 0.000000 23 H 1.097956 1.747609 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110345 0.703304 -0.723127 2 6 0 -1.191514 1.364039 0.078559 3 6 0 -1.191257 -1.364033 0.078762 4 6 0 -2.110315 -0.703580 -0.722969 5 1 0 -2.653376 1.243950 -1.494812 6 1 0 -1.087010 2.443557 -0.012732 7 1 0 -1.086814 -2.443587 -0.012208 8 1 0 -2.653345 -1.244433 -1.494503 9 6 0 2.401773 0.000107 0.417805 10 6 0 0.755757 -0.694970 -0.972310 11 6 0 0.755845 0.694723 -0.972540 12 1 0 2.197314 0.000257 1.497647 13 1 0 3.485594 0.000136 0.240947 14 1 0 0.500900 -1.342675 -1.793940 15 1 0 0.500650 1.342304 -1.794141 16 8 0 1.813331 -1.147927 -0.187094 17 8 0 1.813254 1.147965 -0.187378 18 6 0 -0.787131 -0.778695 1.416272 19 1 0 -1.500657 -1.141682 2.167679 20 1 0 0.186098 -1.183381 1.712436 21 6 0 -0.787295 0.779000 1.416146 22 1 0 0.185828 1.183934 1.712355 23 1 0 -1.500962 1.141941 2.167452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115580 1.0147385 0.9503137 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8680101651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000008 -0.000059 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565037 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010744 0.000001353 -0.000003694 2 6 -0.000012284 -0.000002755 -0.000001365 3 6 0.000013549 -0.000006156 0.000001386 4 6 -0.000012384 0.000003067 0.000006328 5 1 0.000000117 0.000000515 0.000000452 6 1 0.000003600 -0.000000598 0.000000533 7 1 -0.000004268 -0.000000791 -0.000002943 8 1 -0.000000741 0.000000279 -0.000000698 9 6 -0.000000462 0.000002055 -0.000002904 10 6 -0.000018126 -0.000000475 -0.000007497 11 6 0.000020415 -0.000002853 0.000003848 12 1 -0.000004017 0.000000483 -0.000003219 13 1 0.000000443 0.000001594 -0.000001220 14 1 0.000004433 -0.000000596 0.000003688 15 1 -0.000003236 -0.000000912 -0.000003350 16 8 0.000003579 0.000001966 0.000005365 17 8 -0.000003578 0.000000454 -0.000000495 18 6 -0.000000354 0.000001180 -0.000005836 19 1 0.000001789 0.000000729 0.000000022 20 1 -0.000001143 0.000001644 0.000005972 21 6 0.000000986 0.000001244 0.000005267 22 1 0.000002432 -0.000001241 -0.000000739 23 1 -0.000001492 -0.000000184 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020415 RMS 0.000005198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009514 RMS 0.000001608 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00057 0.00130 0.00217 0.00449 Eigenvalues --- 0.00528 0.01372 0.01416 0.01474 0.01480 Eigenvalues --- 0.01767 0.01960 0.02291 0.02325 0.02507 Eigenvalues --- 0.02853 0.03067 0.03277 0.03290 0.03658 Eigenvalues --- 0.04017 0.04246 0.04684 0.04922 0.05223 Eigenvalues --- 0.05231 0.05355 0.05405 0.06051 0.06358 Eigenvalues --- 0.08154 0.08265 0.08781 0.09290 0.11104 Eigenvalues --- 0.11644 0.12036 0.12652 0.15399 0.16163 Eigenvalues --- 0.16859 0.18800 0.22928 0.23765 0.25387 Eigenvalues --- 0.25873 0.27424 0.28166 0.29651 0.30200 Eigenvalues --- 0.30796 0.31876 0.33142 0.33782 0.34977 Eigenvalues --- 0.34998 0.35867 0.35956 0.38582 0.38712 Eigenvalues --- 0.40519 0.40824 0.43025 Eigenvectors required to have negative eigenvalues: R5 R9 D70 D72 D76 1 0.56548 0.56516 -0.17044 0.16952 0.14815 D79 R16 D68 D66 D33 1 -0.14722 -0.13164 -0.11600 0.11402 -0.10726 RFO step: Lambda0=7.346043912D-12 Lambda=-2.57041054D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024444 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62088 0.00001 0.00000 0.00003 0.00003 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05510 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 4.36891 0.00000 0.00000 -0.00039 -0.00039 4.36852 R6 2.86267 0.00000 0.00000 0.00002 0.00002 2.86269 R7 2.62096 -0.00001 0.00000 -0.00004 -0.00004 2.62092 R8 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R9 4.36820 0.00000 0.00000 0.00032 0.00032 4.36852 R10 2.86272 0.00000 0.00000 -0.00002 -0.00002 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.07686 0.00000 0.00000 -0.00002 -0.00002 2.07684 R13 2.07521 0.00000 0.00000 0.00003 0.00003 2.07524 R14 2.69254 0.00000 0.00000 0.00001 0.00001 2.69255 R15 2.69257 0.00000 0.00000 -0.00001 -0.00001 2.69255 R16 2.62614 0.00000 0.00000 -0.00001 -0.00001 2.62613 R17 2.03490 0.00000 0.00000 -0.00001 -0.00001 2.03489 R18 2.63222 0.00000 0.00000 -0.00006 -0.00006 2.63216 R19 2.03487 0.00000 0.00000 0.00001 0.00001 2.03489 R20 2.63210 0.00000 0.00000 0.00005 0.00005 2.63215 R21 4.42863 0.00000 0.00000 0.00231 0.00231 4.43094 R22 4.42909 0.00000 0.00000 0.00193 0.00193 4.43102 R23 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R24 2.06893 0.00000 0.00000 0.00001 0.00001 2.06895 R25 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R26 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R27 2.07484 0.00000 0.00000 0.00000 0.00000 2.07483 A1 2.06727 0.00000 0.00000 -0.00003 -0.00003 2.06724 A2 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A3 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A4 2.08019 0.00000 0.00000 -0.00003 -0.00003 2.08016 A5 1.72876 0.00000 0.00000 0.00007 0.00007 1.72883 A6 2.09808 0.00000 0.00000 -0.00002 -0.00002 2.09806 A7 1.73973 0.00000 0.00000 0.00003 0.00003 1.73976 A8 2.01694 0.00000 0.00000 -0.00002 -0.00002 2.01692 A9 1.63571 0.00000 0.00000 0.00004 0.00004 1.63576 A10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 A11 1.72893 0.00000 0.00000 -0.00008 -0.00008 1.72884 A12 2.09803 0.00000 0.00000 0.00003 0.00003 2.09806 A13 1.73986 0.00000 0.00000 -0.00006 -0.00006 1.73980 A14 2.01689 0.00000 0.00000 0.00003 0.00003 2.01692 A15 1.63577 0.00000 0.00000 -0.00003 -0.00003 1.63574 A16 2.06720 0.00000 0.00000 0.00003 0.00003 2.06723 A17 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A18 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A19 1.91968 0.00000 0.00000 -0.00002 -0.00002 1.91965 A20 1.91815 0.00000 0.00000 -0.00003 -0.00003 1.91812 A21 1.91811 0.00000 0.00000 0.00001 0.00001 1.91812 A22 1.91691 0.00000 0.00000 -0.00001 -0.00001 1.91690 A23 1.91689 0.00000 0.00000 0.00001 0.00001 1.91690 A24 1.87360 0.00000 0.00000 0.00004 0.00004 1.87364 A25 1.86458 0.00000 0.00000 -0.00009 -0.00009 1.86448 A26 1.54429 0.00000 0.00000 -0.00014 -0.00014 1.54414 A27 1.86405 0.00000 0.00000 -0.00014 -0.00014 1.86391 A28 2.21603 0.00000 0.00000 0.00007 0.00007 2.21610 A29 1.90205 0.00000 0.00000 0.00008 0.00008 1.90213 A30 1.99789 0.00000 0.00000 0.00008 0.00008 1.99797 A31 1.86437 0.00000 0.00000 0.00010 0.00010 1.86447 A32 1.54396 0.00000 0.00000 0.00016 0.00016 1.54411 A33 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A34 2.21618 0.00000 0.00000 -0.00006 -0.00006 2.21611 A35 1.90219 0.00000 0.00000 -0.00005 -0.00005 1.90214 A36 1.99800 0.00000 0.00000 -0.00003 -0.00003 1.99798 A37 1.82310 0.00000 0.00000 -0.00057 -0.00057 1.82253 A38 1.82321 0.00000 0.00000 -0.00064 -0.00064 1.82256 A39 1.05888 0.00000 0.00000 -0.00057 -0.00057 1.05831 A40 1.86594 0.00000 0.00000 0.00004 0.00004 1.86598 A41 1.86591 0.00000 0.00000 0.00006 0.00006 1.86597 A42 1.87877 0.00000 0.00000 -0.00002 -0.00002 1.87875 A43 1.91044 0.00000 0.00000 0.00005 0.00005 1.91049 A44 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A45 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A46 1.90773 0.00000 0.00000 0.00000 0.00000 1.90772 A47 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94952 A48 2.15483 0.00000 0.00000 0.00016 0.00016 2.15499 A49 1.96741 0.00000 0.00000 -0.00001 -0.00001 1.96741 A50 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91051 A51 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A52 1.94953 0.00000 0.00000 0.00000 0.00000 1.94952 A53 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A54 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A55 2.15465 0.00000 0.00000 0.00030 0.00030 2.15495 D1 2.99647 0.00000 0.00000 0.00005 0.00005 2.99652 D2 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D3 -0.60265 0.00000 0.00000 -0.00012 -0.00012 -0.60277 D4 0.09612 0.00000 0.00000 0.00013 0.00013 0.09625 D5 -1.76263 0.00000 0.00000 0.00006 0.00006 -1.76257 D6 2.78018 0.00000 0.00000 -0.00003 -0.00003 2.78015 D7 -0.00017 0.00000 0.00000 0.00015 0.00015 -0.00002 D8 -2.90152 0.00000 0.00000 0.00011 0.00011 -2.90141 D9 2.90131 0.00000 0.00000 0.00007 0.00007 2.90138 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D11 -0.98594 0.00000 0.00000 0.00000 0.00000 -0.98595 D12 1.25423 0.00000 0.00000 0.00001 0.00001 1.25423 D13 -3.01937 0.00000 0.00000 0.00002 0.00002 -3.01934 D14 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D15 -0.87292 0.00000 0.00000 0.00001 0.00001 -0.87291 D16 1.13666 0.00000 0.00000 0.00003 0.00003 1.13669 D17 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D18 -2.91019 0.00000 0.00000 0.00001 0.00001 -2.91018 D19 -0.90060 0.00000 0.00000 0.00003 0.00003 -0.90057 D20 0.57094 0.00000 0.00000 0.00005 0.00005 0.57099 D21 2.75211 0.00000 0.00000 0.00004 0.00004 2.75214 D22 -1.53422 0.00000 0.00000 0.00003 0.00003 -1.53418 D23 -3.01237 0.00000 0.00000 -0.00011 -0.00011 -3.01248 D24 -0.83120 0.00000 0.00000 -0.00013 -0.00013 -0.83133 D25 1.16566 0.00000 0.00000 -0.00013 -0.00013 1.16553 D26 -1.22195 0.00000 0.00000 -0.00006 -0.00006 -1.22201 D27 0.95922 0.00000 0.00000 -0.00007 -0.00007 0.95914 D28 2.95608 0.00000 0.00000 -0.00007 -0.00007 2.95601 D29 -2.99661 0.00000 0.00000 0.00009 0.00009 -2.99653 D30 -0.09640 0.00000 0.00000 0.00013 0.00013 -0.09627 D31 -1.13763 0.00000 0.00000 -0.00003 -0.00003 -1.13766 D32 1.76258 0.00000 0.00000 0.00001 0.00001 1.76259 D33 0.60289 0.00000 0.00000 -0.00011 -0.00011 0.60278 D34 -2.78008 0.00000 0.00000 -0.00007 -0.00007 -2.78015 D35 0.98593 0.00000 0.00000 0.00001 0.00001 0.98593 D36 -1.25425 0.00000 0.00000 0.00000 0.00000 -1.25425 D37 3.01935 0.00000 0.00000 -0.00002 -0.00002 3.01932 D38 3.11310 0.00000 0.00000 -0.00001 -0.00001 3.11309 D39 0.87292 0.00000 0.00000 -0.00002 -0.00002 0.87290 D40 -1.13667 0.00000 0.00000 -0.00004 -0.00004 -1.13671 D41 -1.13284 0.00000 0.00000 0.00000 0.00000 -1.13284 D42 2.91017 0.00000 0.00000 -0.00001 -0.00001 2.91016 D43 0.90058 0.00000 0.00000 -0.00003 -0.00003 0.90055 D44 1.53421 0.00000 0.00000 0.00003 0.00003 1.53424 D45 -2.75211 0.00000 0.00000 0.00003 0.00003 -2.75208 D46 -0.57099 0.00000 0.00000 0.00005 0.00005 -0.57094 D47 -1.16528 0.00000 0.00000 -0.00016 -0.00016 -1.16545 D48 0.83158 0.00000 0.00000 -0.00016 -0.00016 0.83141 D49 3.01270 0.00000 0.00000 -0.00014 -0.00014 3.01256 D50 -2.95587 0.00000 0.00000 -0.00008 -0.00008 -2.95595 D51 -0.95900 0.00000 0.00000 -0.00009 -0.00009 -0.95909 D52 1.22212 0.00000 0.00000 -0.00007 -0.00007 1.22205 D53 -2.59293 0.00000 0.00000 -0.00037 -0.00037 -2.59330 D54 2.59288 0.00000 0.00000 0.00041 0.00041 2.59329 D55 -0.48040 0.00000 0.00000 -0.00042 -0.00042 -0.48082 D56 -1.57778 0.00000 0.00000 0.00037 0.00037 -1.57741 D57 1.57779 0.00000 0.00000 -0.00038 -0.00038 1.57742 D58 0.48041 0.00000 0.00000 0.00041 0.00041 0.48082 D59 1.92683 0.00000 0.00000 0.00097 0.00098 1.92781 D60 -2.24217 0.00000 0.00000 0.00092 0.00092 -2.24125 D61 -0.15875 0.00000 0.00000 0.00095 0.00095 -0.15780 D62 -1.92696 0.00000 0.00000 -0.00086 -0.00086 -1.92782 D63 2.24209 0.00000 0.00000 -0.00085 -0.00085 2.24124 D64 0.15865 0.00000 0.00000 -0.00086 -0.00086 0.15779 D65 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D66 -1.76453 0.00000 0.00000 -0.00026 -0.00026 -1.76479 D67 2.00786 0.00000 0.00000 -0.00003 -0.00003 2.00783 D68 1.76508 0.00000 0.00000 -0.00024 -0.00024 1.76485 D69 0.00055 0.00000 0.00000 -0.00050 -0.00050 0.00005 D70 -2.51025 0.00000 0.00000 -0.00026 -0.00026 -2.51052 D71 -2.00801 0.00000 0.00000 0.00017 0.00017 -2.00784 D72 2.51064 0.00000 0.00000 -0.00009 -0.00009 2.51055 D73 -0.00016 0.00000 0.00000 0.00015 0.00015 -0.00001 D74 -1.90907 0.00000 0.00000 -0.00054 -0.00054 -1.90960 D75 0.09929 0.00000 0.00000 -0.00068 -0.00068 0.09861 D76 2.69611 0.00000 0.00000 -0.00033 -0.00033 2.69578 D77 1.90909 0.00000 0.00000 0.00052 0.00052 1.90961 D78 -0.09903 0.00000 0.00000 0.00045 0.00045 -0.09858 D79 -2.69648 0.00000 0.00000 0.00067 0.00067 -2.69581 D80 -1.27172 0.00000 0.00000 0.00071 0.00071 -1.27101 D81 0.45063 0.00000 0.00000 0.00017 0.00017 0.45080 D82 1.27153 0.00000 0.00000 -0.00060 -0.00060 1.27092 D83 -0.45065 0.00000 0.00000 -0.00018 -0.00018 -0.45083 D84 1.77496 0.00000 0.00000 -0.00021 -0.00021 1.77475 D85 -2.48944 0.00000 0.00000 -0.00022 -0.00022 -2.48966 D86 -0.41648 0.00000 0.00000 -0.00023 -0.00023 -0.41672 D87 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D88 -2.15975 0.00000 0.00000 0.00000 0.00000 -2.15976 D89 2.08847 0.00000 0.00000 -0.00001 -0.00001 2.08846 D90 -2.08856 0.00000 0.00000 0.00001 0.00001 -2.08855 D91 2.03489 0.00000 0.00000 0.00003 0.00003 2.03492 D92 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D93 2.15963 0.00000 0.00000 0.00003 0.00003 2.15966 D94 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D95 -2.03507 0.00000 0.00000 0.00004 0.00004 -2.03503 D96 -1.77494 0.00000 0.00000 0.00025 0.00025 -1.77469 D97 0.41656 0.00000 0.00000 0.00023 0.00023 0.41679 D98 2.48948 0.00000 0.00000 0.00024 0.00024 2.48972 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.284828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117894 -0.703756 -0.656702 2 6 0 1.173639 -1.364075 0.115264 3 6 0 1.173847 1.363988 0.114566 4 6 0 2.118013 0.703126 -0.657054 5 1 0 2.685352 -1.244741 -1.410360 6 1 0 1.072038 -2.443623 0.021080 7 1 0 1.072440 2.443507 0.019844 8 1 0 2.685571 1.243639 -1.410975 9 6 0 -2.428821 0.000263 0.338096 10 6 0 -0.738618 0.694655 -0.998322 11 6 0 -0.738725 -0.695032 -0.997974 12 1 0 -2.260043 0.000525 1.424074 13 1 0 -3.506249 0.000280 0.125657 14 1 0 -0.457318 1.342074 -1.811499 15 1 0 -0.457487 -1.342909 -1.810805 16 8 0 -1.820673 1.148035 -0.247511 17 8 0 -1.820828 -1.147888 -0.246929 18 6 0 0.726880 0.779177 1.438595 19 1 0 1.415993 1.142311 2.212389 20 1 0 -0.255287 1.184108 1.703269 21 6 0 0.726790 -0.778519 1.439001 22 1 0 -0.255412 -1.183194 1.703944 23 1 0 1.415902 -1.141327 2.212951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400342 2.728063 0.000000 4 C 1.406881 2.400341 1.386934 0.000000 5 H 1.087508 2.151057 3.378685 2.164146 0.000000 6 H 2.140173 1.088401 3.810119 3.384665 2.467614 7 H 3.384664 3.810122 1.088402 2.140173 4.272019 8 H 2.164147 3.378686 2.151062 1.087508 2.488380 9 C 4.707216 3.858599 3.858618 4.707233 5.546342 10 C 3.198737 3.022444 2.311720 2.876956 3.956590 11 C 2.876945 2.311720 3.022456 3.198754 3.492355 12 H 4.898160 3.919858 3.919878 4.898175 5.834521 13 H 5.721777 4.874722 4.874743 5.721796 6.499642 14 H 3.485784 3.700767 2.524066 2.893671 4.090098 15 H 2.893624 2.524037 3.700756 3.485772 3.169769 16 O 4.371370 3.925329 3.024051 3.984836 5.232768 17 O 3.984808 3.024029 3.925338 4.371376 4.654956 18 C 2.919637 2.558188 1.514872 2.516502 4.006046 19 H 3.483147 3.276986 2.123355 2.986540 4.520354 20 H 3.842588 3.325180 2.144472 3.381571 4.923551 21 C 2.516493 1.514870 2.558188 2.919627 3.488867 22 H 3.381582 2.144483 3.325213 3.842612 4.283780 23 H 2.986498 2.123346 3.276952 3.483087 3.840648 6 7 8 9 10 6 H 0.000000 7 H 4.887131 0.000000 8 H 4.272022 2.467614 0.000000 9 C 4.281250 4.281303 5.546372 0.000000 10 C 3.763834 2.715709 3.492382 2.263842 0.000000 11 C 2.715678 3.763868 3.956617 2.263834 1.389688 12 H 4.364060 4.364112 5.834547 1.099016 2.943562 13 H 5.190791 5.190853 6.499678 1.098171 3.066801 14 H 4.475352 2.628143 3.169836 3.210613 1.076818 15 H 2.628084 4.475366 4.090099 3.210614 2.211523 16 O 4.619516 3.181168 4.655000 1.424837 1.392880 17 O 3.181106 4.619555 5.232784 1.424837 2.265113 18 C 3.537644 2.214105 3.488874 3.431655 2.844889 19 H 4.216522 2.572624 3.840685 4.427172 3.892481 20 H 4.213310 2.486537 4.283773 2.826559 2.787789 21 C 2.214107 3.537646 4.006035 3.431672 3.202844 22 H 2.486531 4.213354 4.923578 2.826627 3.325966 23 H 2.572647 4.216482 4.520283 4.427212 4.280778 11 12 13 14 15 11 C 0.000000 12 H 2.943557 0.000000 13 H 3.066789 1.799699 0.000000 14 H 2.211518 3.939354 3.853435 0.000000 15 H 1.076816 3.939348 3.853438 2.684983 0.000000 16 O 2.265106 2.074614 2.073105 2.083854 3.241445 17 O 1.392873 2.074612 2.073102 3.241442 2.083852 18 C 3.202836 3.086781 4.499985 3.504610 4.057656 19 H 4.280779 3.929168 5.466915 4.443071 5.086486 20 H 3.325898 2.344753 3.802507 3.524112 4.333061 21 C 2.844917 3.086795 4.500002 4.057682 3.504610 22 H 2.787877 2.344795 3.802570 4.333138 3.524174 23 H 3.892510 3.929213 5.466958 5.086495 4.443065 16 17 18 19 20 16 O 0.000000 17 O 2.295923 0.000000 18 C 3.077180 3.611840 0.000000 19 H 4.065360 4.665862 1.097953 0.000000 20 H 2.501455 3.419415 1.094840 1.747606 0.000000 21 C 3.611856 3.077198 1.557696 2.182365 2.210479 22 H 3.419481 2.501536 2.210477 2.908623 2.367302 23 H 4.665883 4.065399 2.182364 2.283638 2.908658 21 22 23 21 C 0.000000 22 H 1.094841 0.000000 23 H 1.097954 1.747607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110319 0.703456 -0.723086 2 6 0 -1.191403 1.364031 0.078667 3 6 0 -1.191421 -1.364032 0.078638 4 6 0 -2.110340 -0.703425 -0.723093 5 1 0 -2.653294 1.244217 -1.494727 6 1 0 -1.086895 2.443563 -0.012471 7 1 0 -1.086956 -2.443568 -0.012508 8 1 0 -2.653339 -1.244163 -1.494733 9 6 0 2.402118 -0.000002 0.417507 10 6 0 0.755784 -0.694840 -0.972373 11 6 0 0.755794 0.694848 -0.972366 12 1 0 2.198522 -0.000009 1.497500 13 1 0 3.485816 0.000004 0.239807 14 1 0 0.500806 -1.342478 -1.794011 15 1 0 0.500787 1.342505 -1.793977 16 8 0 1.813176 -1.147960 -0.187059 17 8 0 1.813171 1.147963 -0.187042 18 6 0 -0.787276 -0.778865 1.416204 19 1 0 -1.500881 -1.141856 2.167540 20 1 0 0.185901 -1.183662 1.712409 21 6 0 -0.787295 0.778831 1.416227 22 1 0 0.185859 1.183640 1.712501 23 1 0 -1.500948 1.141781 2.167538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116002 1.0147176 0.9502824 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8652642208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000004 0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565051 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002135 0.000000123 -0.000000205 2 6 -0.000002194 -0.000000957 0.000000370 3 6 0.000001416 -0.000000999 0.000000773 4 6 -0.000001530 0.000000743 0.000001228 5 1 0.000000201 0.000000110 0.000000410 6 1 0.000000599 -0.000000095 0.000000071 7 1 -0.000000634 -0.000000133 -0.000000575 8 1 -0.000000003 0.000000006 0.000000163 9 6 -0.000001581 0.000000136 0.000000606 10 6 -0.000001811 -0.000000001 -0.000000975 11 6 0.000003676 -0.000000116 0.000000128 12 1 0.000000335 0.000000092 0.000000444 13 1 0.000000023 0.000000306 -0.000000403 14 1 0.000001158 -0.000000084 0.000000481 15 1 0.000000155 -0.000000072 -0.000000678 16 8 0.000000675 0.000001754 -0.000001018 17 8 -0.000000934 -0.000001523 -0.000001211 18 6 -0.000000354 0.000000264 -0.000000232 19 1 -0.000000126 -0.000000008 0.000000186 20 1 -0.000000410 0.000000261 -0.000000063 21 6 -0.000000337 0.000000327 0.000001623 22 1 0.000000116 -0.000000243 -0.000001500 23 1 -0.000000574 0.000000109 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003676 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001648 RMS 0.000000330 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00085 0.00107 0.00217 0.00477 Eigenvalues --- 0.00522 0.01372 0.01418 0.01467 0.01480 Eigenvalues --- 0.01774 0.01963 0.02294 0.02323 0.02513 Eigenvalues --- 0.02850 0.03068 0.03274 0.03294 0.03660 Eigenvalues --- 0.04013 0.04246 0.04684 0.04918 0.05223 Eigenvalues --- 0.05233 0.05355 0.05393 0.06046 0.06359 Eigenvalues --- 0.08154 0.08260 0.08783 0.09294 0.11105 Eigenvalues --- 0.11644 0.12037 0.12653 0.15401 0.16168 Eigenvalues --- 0.16859 0.18810 0.22949 0.23767 0.25390 Eigenvalues --- 0.25874 0.27425 0.28167 0.29651 0.30200 Eigenvalues --- 0.30796 0.31878 0.33142 0.33786 0.34977 Eigenvalues --- 0.34998 0.35867 0.35956 0.38583 0.38712 Eigenvalues --- 0.40526 0.40824 0.43026 Eigenvectors required to have negative eigenvalues: R5 R9 D70 D72 D76 1 0.56579 0.56551 -0.17014 0.16934 0.14795 D79 R16 D68 D66 D33 1 -0.14720 -0.13154 -0.11520 0.11471 -0.10721 RFO step: Lambda0=7.430618620D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 4.36852 0.00000 0.00000 0.00000 0.00000 4.36851 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62092 0.00000 0.00000 -0.00001 -0.00001 2.62092 R8 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R9 4.36852 0.00000 0.00000 0.00001 0.00001 4.36853 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R13 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R14 2.69255 0.00000 0.00000 0.00001 0.00001 2.69256 R15 2.69255 0.00000 0.00000 0.00001 0.00001 2.69256 R16 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R17 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R18 2.63216 0.00000 0.00000 0.00000 0.00000 2.63216 R19 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R20 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R21 4.43094 0.00000 0.00000 -0.00026 -0.00026 4.43068 R22 4.43102 0.00000 0.00000 -0.00038 -0.00038 4.43064 R23 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R24 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R25 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R26 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R27 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A1 2.06724 0.00000 0.00000 0.00000 0.00000 2.06723 A2 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A3 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A4 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 A5 1.72883 0.00000 0.00000 0.00000 0.00000 1.72884 A6 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73976 0.00000 0.00000 0.00001 0.00001 1.73977 A8 2.01692 0.00000 0.00000 0.00000 0.00000 2.01693 A9 1.63576 0.00000 0.00000 -0.00001 -0.00001 1.63575 A10 2.08015 0.00000 0.00000 0.00001 0.00001 2.08015 A11 1.72884 0.00000 0.00000 -0.00001 -0.00001 1.72884 A12 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A13 1.73980 0.00000 0.00000 -0.00002 -0.00002 1.73978 A14 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A15 1.63574 0.00000 0.00000 0.00002 0.00002 1.63575 A16 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A17 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A18 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A19 1.91965 0.00000 0.00000 0.00000 0.00000 1.91966 A20 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A21 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A22 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A23 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A24 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A25 1.86448 0.00000 0.00000 -0.00001 -0.00001 1.86447 A26 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A27 1.86391 0.00000 0.00000 0.00001 0.00001 1.86392 A28 2.21610 0.00000 0.00000 0.00000 0.00000 2.21611 A29 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A30 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A31 1.86447 0.00000 0.00000 0.00001 0.00001 1.86448 A32 1.54411 0.00000 0.00000 0.00001 0.00001 1.54412 A33 1.86389 0.00000 0.00000 0.00003 0.00003 1.86392 A34 2.21611 0.00000 0.00000 0.00000 0.00000 2.21611 A35 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A36 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A37 1.82253 0.00000 0.00000 0.00012 0.00012 1.82265 A38 1.82256 0.00000 0.00000 0.00009 0.00009 1.82265 A39 1.05831 0.00000 0.00000 0.00009 0.00009 1.05840 A40 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86596 A41 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86597 A42 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A43 1.91049 0.00000 0.00000 0.00001 0.00001 1.91050 A44 1.96740 0.00000 0.00000 0.00000 0.00000 1.96741 A45 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A46 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A47 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A48 2.15499 0.00000 0.00000 -0.00007 -0.00007 2.15492 A49 1.96741 0.00000 0.00000 0.00000 0.00000 1.96740 A50 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A51 1.87874 0.00000 0.00000 0.00001 0.00001 1.87875 A52 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A53 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A54 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A55 2.15495 0.00000 0.00000 -0.00002 -0.00002 2.15493 D1 2.99652 0.00000 0.00000 0.00000 0.00000 2.99651 D2 1.13770 0.00000 0.00000 -0.00001 -0.00001 1.13769 D3 -0.60277 0.00000 0.00000 -0.00001 -0.00001 -0.60278 D4 0.09625 0.00000 0.00000 0.00001 0.00001 0.09626 D5 -1.76257 0.00000 0.00000 0.00000 0.00000 -1.76256 D6 2.78015 0.00000 0.00000 0.00001 0.00001 2.78016 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.90141 0.00000 0.00000 0.00002 0.00002 -2.90139 D9 2.90138 0.00000 0.00000 0.00001 0.00001 2.90138 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98595 D12 1.25423 0.00000 0.00000 0.00000 0.00000 1.25424 D13 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01935 D14 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D15 -0.87291 0.00000 0.00000 0.00001 0.00001 -0.87291 D16 1.13669 0.00000 0.00000 0.00000 0.00000 1.13669 D17 1.13283 0.00000 0.00000 0.00000 0.00000 1.13283 D18 -2.91018 0.00000 0.00000 0.00000 0.00000 -2.91017 D19 -0.90057 0.00000 0.00000 0.00000 0.00000 -0.90057 D20 0.57099 0.00000 0.00000 -0.00003 -0.00003 0.57097 D21 2.75214 0.00000 0.00000 -0.00003 -0.00003 2.75211 D22 -1.53418 0.00000 0.00000 -0.00003 -0.00003 -1.53421 D23 -3.01248 0.00000 0.00000 -0.00003 -0.00003 -3.01252 D24 -0.83133 0.00000 0.00000 -0.00003 -0.00003 -0.83137 D25 1.16553 0.00000 0.00000 -0.00004 -0.00004 1.16549 D26 -1.22201 0.00000 0.00000 -0.00002 -0.00002 -1.22203 D27 0.95914 0.00000 0.00000 -0.00003 -0.00003 0.95912 D28 2.95601 0.00000 0.00000 -0.00003 -0.00003 2.95598 D29 -2.99653 0.00000 0.00000 0.00001 0.00001 -2.99651 D30 -0.09627 0.00000 0.00000 0.00001 0.00001 -0.09627 D31 -1.13766 0.00000 0.00000 -0.00002 -0.00002 -1.13768 D32 1.76259 0.00000 0.00000 -0.00002 -0.00002 1.76257 D33 0.60278 0.00000 0.00000 0.00000 0.00000 0.60278 D34 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78016 D35 0.98593 0.00000 0.00000 0.00001 0.00001 0.98594 D36 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D37 3.01932 0.00000 0.00000 0.00002 0.00002 3.01934 D38 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D39 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D40 -1.13671 0.00000 0.00000 0.00001 0.00001 -1.13669 D41 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D42 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D43 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D44 1.53424 0.00000 0.00000 -0.00004 -0.00004 1.53420 D45 -2.75208 0.00000 0.00000 -0.00004 -0.00004 -2.75212 D46 -0.57094 0.00000 0.00000 -0.00003 -0.00003 -0.57097 D47 -1.16545 0.00000 0.00000 -0.00005 -0.00005 -1.16550 D48 0.83141 0.00000 0.00000 -0.00005 -0.00005 0.83136 D49 3.01256 0.00000 0.00000 -0.00004 -0.00004 3.01251 D50 -2.95595 0.00000 0.00000 -0.00004 -0.00004 -2.95599 D51 -0.95909 0.00000 0.00000 -0.00004 -0.00004 -0.95913 D52 1.22205 0.00000 0.00000 -0.00003 -0.00003 1.22202 D53 -2.59330 0.00000 0.00000 0.00007 0.00007 -2.59323 D54 2.59329 0.00000 0.00000 -0.00006 -0.00006 2.59323 D55 -0.48082 0.00000 0.00000 0.00007 0.00007 -0.48075 D56 -1.57741 0.00000 0.00000 -0.00006 -0.00006 -1.57747 D57 1.57742 0.00000 0.00000 0.00006 0.00006 1.57747 D58 0.48082 0.00000 0.00000 -0.00007 -0.00007 0.48076 D59 1.92781 0.00000 0.00000 -0.00015 -0.00015 1.92766 D60 -2.24125 0.00000 0.00000 -0.00015 -0.00015 -2.24139 D61 -0.15780 0.00000 0.00000 -0.00015 -0.00015 -0.15795 D62 -1.92782 0.00000 0.00000 0.00017 0.00017 -1.92765 D63 2.24124 0.00000 0.00000 0.00016 0.00016 2.24140 D64 0.15779 0.00000 0.00000 0.00016 0.00016 0.15795 D65 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -1.76479 0.00000 0.00000 -0.00001 -0.00001 -1.76480 D67 2.00783 0.00000 0.00000 0.00003 0.00003 2.00786 D68 1.76485 0.00000 0.00000 -0.00004 -0.00004 1.76481 D69 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D70 -2.51052 0.00000 0.00000 0.00000 0.00000 -2.51052 D71 -2.00784 0.00000 0.00000 -0.00001 -0.00001 -2.00785 D72 2.51055 0.00000 0.00000 -0.00003 -0.00003 2.51053 D73 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D74 -1.90960 0.00000 0.00000 0.00008 0.00008 -1.90952 D75 0.09861 0.00000 0.00000 0.00008 0.00008 0.09869 D76 2.69578 0.00000 0.00000 0.00010 0.00010 2.69588 D77 1.90961 0.00000 0.00000 -0.00009 -0.00009 1.90952 D78 -0.09858 0.00000 0.00000 -0.00011 -0.00011 -0.09870 D79 -2.69581 0.00000 0.00000 -0.00008 -0.00008 -2.69589 D80 -1.27101 0.00000 0.00000 -0.00005 -0.00005 -1.27106 D81 0.45080 0.00000 0.00000 0.00000 0.00000 0.45080 D82 1.27092 0.00000 0.00000 0.00014 0.00014 1.27107 D83 -0.45083 0.00000 0.00000 0.00003 0.00003 -0.45080 D84 1.77475 0.00000 0.00000 -0.00001 -0.00001 1.77474 D85 -2.48966 0.00000 0.00000 -0.00001 -0.00001 -2.48967 D86 -0.41672 0.00000 0.00000 -0.00002 -0.00002 -0.41673 D87 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D88 -2.15976 0.00000 0.00000 0.00006 0.00006 -2.15970 D89 2.08846 0.00000 0.00000 0.00005 0.00005 2.08851 D90 -2.08855 0.00000 0.00000 0.00005 0.00005 -2.08850 D91 2.03492 0.00000 0.00000 0.00007 0.00007 2.03499 D92 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D93 2.15966 0.00000 0.00000 0.00005 0.00005 2.15971 D94 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D95 -2.03503 0.00000 0.00000 0.00006 0.00006 -2.03497 D96 -1.77469 0.00000 0.00000 -0.00006 -0.00006 -1.77475 D97 0.41679 0.00000 0.00000 -0.00006 -0.00006 0.41672 D98 2.48972 0.00000 0.00000 -0.00006 -0.00006 2.48966 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.930119D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3117 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R9 R(3,10) 2.3117 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,12) 1.099 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0982 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4248 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4248 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3897 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R18 R(10,16) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0768 -DE/DX = 0.0 ! ! R20 R(11,17) 1.3929 -DE/DX = 0.0 ! ! R21 R(12,20) 2.3448 -DE/DX = 0.0 ! ! R22 R(12,22) 2.3448 -DE/DX = 0.0 ! ! R23 R(18,19) 1.098 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0948 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2746 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8173 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.1841 -DE/DX = 0.0 ! ! A5 A(1,2,11) 99.0549 -DE/DX = 0.0 ! ! A6 A(1,2,21) 120.2099 -DE/DX = 0.0 ! ! A7 A(6,2,11) 99.6812 -DE/DX = 0.0 ! ! A8 A(6,2,21) 115.5612 -DE/DX = 0.0 ! ! A9 A(11,2,21) 93.7221 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.1837 -DE/DX = 0.0 ! ! A11 A(4,3,10) 99.0554 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.2101 -DE/DX = 0.0 ! ! A13 A(7,3,10) 99.6832 -DE/DX = 0.0 ! ! A14 A(7,3,18) 115.5609 -DE/DX = 0.0 ! ! A15 A(10,3,18) 93.7207 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4437 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.8174 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.2747 -DE/DX = 0.0 ! ! A19 A(12,9,13) 109.9881 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.9003 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.9001 -DE/DX = 0.0 ! ! A22 A(13,9,16) 109.8305 -DE/DX = 0.0 ! ! A23 A(13,9,17) 109.8302 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.3518 -DE/DX = 0.0 ! ! A25 A(3,10,11) 106.8269 -DE/DX = 0.0 ! ! A26 A(3,10,14) 88.4729 -DE/DX = 0.0 ! ! A27 A(3,10,16) 106.7943 -DE/DX = 0.0 ! ! A28 A(11,10,14) 126.9732 -DE/DX = 0.0 ! ! A29 A(11,10,16) 108.9839 -DE/DX = 0.0 ! ! A30 A(14,10,16) 114.4752 -DE/DX = 0.0 ! ! A31 A(2,11,10) 106.8262 -DE/DX = 0.0 ! ! A32 A(2,11,15) 88.4713 -DE/DX = 0.0 ! ! A33 A(2,11,17) 106.7933 -DE/DX = 0.0 ! ! A34 A(10,11,15) 126.9738 -DE/DX = 0.0 ! ! A35 A(10,11,17) 108.9849 -DE/DX = 0.0 ! ! A36 A(15,11,17) 114.4757 -DE/DX = 0.0 ! ! A37 A(9,12,20) 104.4233 -DE/DX = 0.0 ! ! A38 A(9,12,22) 104.4252 -DE/DX = 0.0 ! ! A39 A(20,12,22) 60.6367 -DE/DX = 0.0 ! ! A40 A(9,16,10) 106.9126 -DE/DX = 0.0 ! ! A41 A(9,17,11) 106.9124 -DE/DX = 0.0 ! ! A42 A(3,18,19) 107.6445 -DE/DX = 0.0 ! ! A43 A(3,18,20) 109.4631 -DE/DX = 0.0 ! ! A44 A(3,18,21) 112.7239 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6848 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.3046 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6995 -DE/DX = 0.0 ! ! A48 A(12,20,18) 123.4718 -DE/DX = 0.0 ! ! A49 A(2,21,18) 112.7241 -DE/DX = 0.0 ! ! A50 A(2,21,22) 109.464 -DE/DX = 0.0 ! ! A51 A(2,21,23) 107.6439 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6993 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.3044 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6847 -DE/DX = 0.0 ! ! A55 A(12,22,21) 123.4695 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.6877 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 65.1852 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) -34.5362 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.5149 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -100.9876 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) 159.291 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.2384 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.2366 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,11,10) -56.4907 -DE/DX = 0.0 ! ! D12 D(1,2,11,15) 71.8623 -DE/DX = 0.0 ! ! D13 D(1,2,11,17) -172.9957 -DE/DX = 0.0 ! ! D14 D(6,2,11,10) -178.3673 -DE/DX = 0.0 ! ! D15 D(6,2,11,15) -50.0143 -DE/DX = 0.0 ! ! D16 D(6,2,11,17) 65.1277 -DE/DX = 0.0 ! ! D17 D(21,2,11,10) 64.9062 -DE/DX = 0.0 ! ! D18 D(21,2,11,15) -166.7408 -DE/DX = 0.0 ! ! D19 D(21,2,11,17) -51.5988 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) 32.7154 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 157.6862 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -87.9022 -DE/DX = 0.0 ! ! D23 D(6,2,21,18) -172.6026 -DE/DX = 0.0 ! ! D24 D(6,2,21,22) -47.6319 -DE/DX = 0.0 ! ! D25 D(6,2,21,23) 66.7798 -DE/DX = 0.0 ! ! D26 D(11,2,21,18) -70.0158 -DE/DX = 0.0 ! ! D27 D(11,2,21,22) 54.955 -DE/DX = 0.0 ! ! D28 D(11,2,21,23) 169.3666 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.6883 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.5161 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) -65.1832 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) 100.989 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) 34.5369 -DE/DX = 0.0 ! ! D34 D(18,3,4,8) -159.2909 -DE/DX = 0.0 ! ! D35 D(4,3,10,11) 56.4898 -DE/DX = 0.0 ! ! D36 D(4,3,10,14) -71.8633 -DE/DX = 0.0 ! ! D37 D(4,3,10,16) 172.9946 -DE/DX = 0.0 ! ! D38 D(7,3,10,11) 178.3667 -DE/DX = 0.0 ! ! D39 D(7,3,10,14) 50.0136 -DE/DX = 0.0 ! ! D40 D(7,3,10,16) -65.1285 -DE/DX = 0.0 ! ! D41 D(18,3,10,11) -64.9071 -DE/DX = 0.0 ! ! D42 D(18,3,10,14) 166.7398 -DE/DX = 0.0 ! ! D43 D(18,3,10,16) 51.5977 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 87.9056 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -157.6828 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) -32.7126 -DE/DX = 0.0 ! ! D47 D(7,3,18,19) -66.7751 -DE/DX = 0.0 ! ! D48 D(7,3,18,20) 47.6366 -DE/DX = 0.0 ! ! D49 D(7,3,18,21) 172.6067 -DE/DX = 0.0 ! ! D50 D(10,3,18,19) -169.3635 -DE/DX = 0.0 ! ! D51 D(10,3,18,20) -54.9518 -DE/DX = 0.0 ! ! D52 D(10,3,18,21) 70.0184 -DE/DX = 0.0 ! ! D53 D(13,9,12,20) -148.585 -DE/DX = 0.0 ! ! D54 D(13,9,12,22) 148.5848 -DE/DX = 0.0 ! ! D55 D(16,9,12,20) -27.5488 -DE/DX = 0.0 ! ! D56 D(16,9,12,22) -90.379 -DE/DX = 0.0 ! ! D57 D(17,9,12,20) 90.3793 -DE/DX = 0.0 ! ! D58 D(17,9,12,22) 27.5491 -DE/DX = 0.0 ! ! D59 D(12,9,16,10) 110.4552 -DE/DX = 0.0 ! ! D60 D(13,9,16,10) -128.414 -DE/DX = 0.0 ! ! D61 D(17,9,16,10) -9.041 -DE/DX = 0.0 ! ! D62 D(12,9,17,11) -110.4558 -DE/DX = 0.0 ! ! D63 D(13,9,17,11) 128.4136 -DE/DX = 0.0 ! ! D64 D(16,9,17,11) 9.0405 -DE/DX = 0.0 ! ! D65 D(3,10,11,2) 0.0003 -DE/DX = 0.0 ! ! D66 D(3,10,11,15) -101.115 -DE/DX = 0.0 ! ! D67 D(3,10,11,17) 115.0401 -DE/DX = 0.0 ! ! D68 D(14,10,11,2) 101.1182 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0029 -DE/DX = 0.0 ! ! D70 D(14,10,11,17) -143.842 -DE/DX = 0.0 ! ! D71 D(16,10,11,2) -115.0406 -DE/DX = 0.0 ! ! D72 D(16,10,11,15) 143.8441 -DE/DX = 0.0 ! ! D73 D(16,10,11,17) -0.0008 -DE/DX = 0.0 ! ! D74 D(3,10,16,9) -109.4123 -DE/DX = 0.0 ! ! D75 D(11,10,16,9) 5.6497 -DE/DX = 0.0 ! ! D76 D(14,10,16,9) 154.4568 -DE/DX = 0.0 ! ! D77 D(2,11,17,9) 109.4126 -DE/DX = 0.0 ! ! D78 D(10,11,17,9) -5.6484 -DE/DX = 0.0 ! ! D79 D(15,11,17,9) -154.4587 -DE/DX = 0.0 ! ! D80 D(9,12,20,18) -72.8235 -DE/DX = 0.0 ! ! D81 D(22,12,20,18) 25.8288 -DE/DX = 0.0 ! ! D82 D(9,12,22,21) 72.8186 -DE/DX = 0.0 ! ! D83 D(20,12,22,21) -25.8305 -DE/DX = 0.0 ! ! D84 D(3,18,20,12) 101.6857 -DE/DX = 0.0 ! ! D85 D(19,18,20,12) -142.6468 -DE/DX = 0.0 ! ! D86 D(21,18,20,12) -23.8761 -DE/DX = 0.0 ! ! D87 D(3,18,21,2) -0.0021 -DE/DX = 0.0 ! ! D88 D(3,18,21,22) -123.7449 -DE/DX = 0.0 ! ! D89 D(3,18,21,23) 119.6599 -DE/DX = 0.0 ! ! D90 D(19,18,21,2) -119.665 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5923 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -0.003 -DE/DX = 0.0 ! ! D93 D(20,18,21,2) 123.7395 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -0.0033 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5985 -DE/DX = 0.0 ! ! D96 D(2,21,22,12) -101.6822 -DE/DX = 0.0 ! ! D97 D(18,21,22,12) 23.8803 -DE/DX = 0.0 ! ! D98 D(23,21,22,12) 142.6507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117894 -0.703756 -0.656702 2 6 0 1.173639 -1.364075 0.115264 3 6 0 1.173847 1.363988 0.114566 4 6 0 2.118013 0.703126 -0.657054 5 1 0 2.685352 -1.244741 -1.410360 6 1 0 1.072038 -2.443623 0.021080 7 1 0 1.072440 2.443507 0.019844 8 1 0 2.685571 1.243639 -1.410975 9 6 0 -2.428821 0.000263 0.338096 10 6 0 -0.738618 0.694655 -0.998322 11 6 0 -0.738725 -0.695032 -0.997974 12 1 0 -2.260043 0.000525 1.424074 13 1 0 -3.506249 0.000280 0.125657 14 1 0 -0.457318 1.342074 -1.811499 15 1 0 -0.457487 -1.342909 -1.810805 16 8 0 -1.820673 1.148035 -0.247511 17 8 0 -1.820828 -1.147888 -0.246929 18 6 0 0.726880 0.779177 1.438595 19 1 0 1.415993 1.142311 2.212389 20 1 0 -0.255287 1.184108 1.703269 21 6 0 0.726790 -0.778519 1.439001 22 1 0 -0.255412 -1.183194 1.703944 23 1 0 1.415902 -1.141327 2.212951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400342 2.728063 0.000000 4 C 1.406881 2.400341 1.386934 0.000000 5 H 1.087508 2.151057 3.378685 2.164146 0.000000 6 H 2.140173 1.088401 3.810119 3.384665 2.467614 7 H 3.384664 3.810122 1.088402 2.140173 4.272019 8 H 2.164147 3.378686 2.151062 1.087508 2.488380 9 C 4.707216 3.858599 3.858618 4.707233 5.546342 10 C 3.198737 3.022444 2.311720 2.876956 3.956590 11 C 2.876945 2.311720 3.022456 3.198754 3.492355 12 H 4.898160 3.919858 3.919878 4.898175 5.834521 13 H 5.721777 4.874722 4.874743 5.721796 6.499642 14 H 3.485784 3.700767 2.524066 2.893671 4.090098 15 H 2.893624 2.524037 3.700756 3.485772 3.169769 16 O 4.371370 3.925329 3.024051 3.984836 5.232768 17 O 3.984808 3.024029 3.925338 4.371376 4.654956 18 C 2.919637 2.558188 1.514872 2.516502 4.006046 19 H 3.483147 3.276986 2.123355 2.986540 4.520354 20 H 3.842588 3.325180 2.144472 3.381571 4.923551 21 C 2.516493 1.514870 2.558188 2.919627 3.488867 22 H 3.381582 2.144483 3.325213 3.842612 4.283780 23 H 2.986498 2.123346 3.276952 3.483087 3.840648 6 7 8 9 10 6 H 0.000000 7 H 4.887131 0.000000 8 H 4.272022 2.467614 0.000000 9 C 4.281250 4.281303 5.546372 0.000000 10 C 3.763834 2.715709 3.492382 2.263842 0.000000 11 C 2.715678 3.763868 3.956617 2.263834 1.389688 12 H 4.364060 4.364112 5.834547 1.099016 2.943562 13 H 5.190791 5.190853 6.499678 1.098171 3.066801 14 H 4.475352 2.628143 3.169836 3.210613 1.076818 15 H 2.628084 4.475366 4.090099 3.210614 2.211523 16 O 4.619516 3.181168 4.655000 1.424837 1.392880 17 O 3.181106 4.619555 5.232784 1.424837 2.265113 18 C 3.537644 2.214105 3.488874 3.431655 2.844889 19 H 4.216522 2.572624 3.840685 4.427172 3.892481 20 H 4.213310 2.486537 4.283773 2.826559 2.787789 21 C 2.214107 3.537646 4.006035 3.431672 3.202844 22 H 2.486531 4.213354 4.923578 2.826627 3.325966 23 H 2.572647 4.216482 4.520283 4.427212 4.280778 11 12 13 14 15 11 C 0.000000 12 H 2.943557 0.000000 13 H 3.066789 1.799699 0.000000 14 H 2.211518 3.939354 3.853435 0.000000 15 H 1.076816 3.939348 3.853438 2.684983 0.000000 16 O 2.265106 2.074614 2.073105 2.083854 3.241445 17 O 1.392873 2.074612 2.073102 3.241442 2.083852 18 C 3.202836 3.086781 4.499985 3.504610 4.057656 19 H 4.280779 3.929168 5.466915 4.443071 5.086486 20 H 3.325898 2.344753 3.802507 3.524112 4.333061 21 C 2.844917 3.086795 4.500002 4.057682 3.504610 22 H 2.787877 2.344795 3.802570 4.333138 3.524174 23 H 3.892510 3.929213 5.466958 5.086495 4.443065 16 17 18 19 20 16 O 0.000000 17 O 2.295923 0.000000 18 C 3.077180 3.611840 0.000000 19 H 4.065360 4.665862 1.097953 0.000000 20 H 2.501455 3.419415 1.094840 1.747606 0.000000 21 C 3.611856 3.077198 1.557696 2.182365 2.210479 22 H 3.419481 2.501536 2.210477 2.908623 2.367302 23 H 4.665883 4.065399 2.182364 2.283638 2.908658 21 22 23 21 C 0.000000 22 H 1.094841 0.000000 23 H 1.097954 1.747607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110319 0.703456 -0.723086 2 6 0 -1.191403 1.364031 0.078667 3 6 0 -1.191421 -1.364032 0.078638 4 6 0 -2.110340 -0.703425 -0.723093 5 1 0 -2.653294 1.244217 -1.494727 6 1 0 -1.086895 2.443563 -0.012471 7 1 0 -1.086956 -2.443568 -0.012508 8 1 0 -2.653339 -1.244163 -1.494733 9 6 0 2.402118 -0.000002 0.417507 10 6 0 0.755784 -0.694840 -0.972373 11 6 0 0.755794 0.694848 -0.972366 12 1 0 2.198522 -0.000009 1.497500 13 1 0 3.485816 0.000004 0.239807 14 1 0 0.500806 -1.342478 -1.794011 15 1 0 0.500787 1.342505 -1.793977 16 8 0 1.813176 -1.147960 -0.187059 17 8 0 1.813171 1.147963 -0.187042 18 6 0 -0.787276 -0.778865 1.416204 19 1 0 -1.500881 -1.141856 2.167540 20 1 0 0.185901 -1.183662 1.712409 21 6 0 -0.787295 0.778831 1.416227 22 1 0 0.185859 1.183640 1.712501 23 1 0 -1.500948 1.141781 2.167538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116002 1.0147176 0.9502824 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60392 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07571 1.08803 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13781 1.17554 1.19388 1.23494 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37544 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93851 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13134 2.14940 Alpha virt. eigenvalues -- 2.21398 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85033 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05928 4.18898 Alpha virt. eigenvalues -- 4.21724 4.35459 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57796 4.65497 4.82764 5.03832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861642 0.546173 -0.048942 0.511648 0.376961 -0.041026 2 C 0.546173 4.971112 -0.023910 -0.048944 -0.050185 0.372416 3 C -0.048942 -0.023910 4.971109 0.546171 0.005961 0.000126 4 C 0.511648 -0.048944 0.546171 4.861643 -0.050025 0.007435 5 H 0.376961 -0.050185 0.005961 -0.050025 0.655786 -0.008626 6 H -0.041026 0.372416 0.000126 0.007435 -0.008626 0.644883 7 H 0.007435 0.000126 0.372415 -0.041026 -0.000152 -0.000005 8 H -0.050025 0.005961 -0.050185 0.376961 -0.007978 -0.000152 9 C -0.000122 0.000223 0.000223 -0.000122 0.000000 -0.000030 10 C -0.022321 -0.007048 0.112287 -0.017741 -0.000046 0.001179 11 C -0.017741 0.112285 -0.007048 -0.022320 0.000521 -0.008886 12 H -0.000063 0.000702 0.000702 -0.000063 0.000000 0.000012 13 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 14 H 0.002088 0.001023 -0.018275 -0.004305 0.000019 -0.000035 15 H -0.004306 -0.018274 0.001023 0.002088 0.000358 -0.000750 16 O 0.000486 -0.000381 -0.010666 0.000583 0.000001 -0.000013 17 O 0.000583 -0.010667 -0.000381 0.000486 -0.000015 0.000538 18 C -0.029567 -0.034996 0.372360 -0.028127 -0.000095 0.005246 19 H 0.001736 0.002437 -0.039892 -0.006030 -0.000001 -0.000120 20 H 0.001088 0.001531 -0.033732 0.003712 0.000018 -0.000161 21 C -0.028127 0.372361 -0.034997 -0.029566 0.005509 -0.049689 22 H 0.003712 -0.033729 0.001531 0.001087 -0.000209 -0.001263 23 H -0.006030 -0.039894 0.002437 0.001736 -0.000043 -0.000942 7 8 9 10 11 12 1 C 0.007435 -0.050025 -0.000122 -0.022321 -0.017741 -0.000063 2 C 0.000126 0.005961 0.000223 -0.007048 0.112285 0.000702 3 C 0.372415 -0.050185 0.000223 0.112287 -0.007048 0.000702 4 C -0.041026 0.376961 -0.000122 -0.017741 -0.022320 -0.000063 5 H -0.000152 -0.007978 0.000000 -0.000046 0.000521 0.000000 6 H -0.000005 -0.000152 -0.000030 0.001179 -0.008886 0.000012 7 H 0.644883 -0.008626 -0.000030 -0.008885 0.001179 0.000012 8 H -0.008626 0.655786 0.000000 0.000521 -0.000046 0.000000 9 C -0.000030 0.000000 4.546172 -0.056680 -0.056680 0.371230 10 C -0.008885 0.000521 -0.056680 4.864822 0.487561 0.004750 11 C 0.001179 -0.000046 -0.056680 0.487561 4.864814 0.004751 12 H 0.000012 0.000000 0.371230 0.004750 0.004751 0.698682 13 H 0.000000 0.000000 0.376638 0.003812 0.003812 -0.074249 14 H -0.000749 0.000358 0.005403 0.393093 -0.041982 -0.000396 15 H -0.000035 0.000019 0.005403 -0.041982 0.393094 -0.000396 16 O 0.000538 -0.000015 0.255533 0.227814 -0.039772 -0.050683 17 O -0.000013 0.000001 0.255531 -0.039772 0.227817 -0.050683 18 C -0.049689 0.005509 -0.000351 -0.004406 -0.014403 0.000442 19 H -0.000942 -0.000043 -0.000020 0.001980 0.000382 0.000089 20 H -0.001262 -0.000209 -0.000768 -0.010787 0.000517 -0.002381 21 C 0.005246 -0.000095 -0.000351 -0.014403 -0.004406 0.000441 22 H -0.000161 0.000018 -0.000768 0.000517 -0.010785 -0.002380 23 H -0.000120 -0.000001 -0.000020 0.000382 0.001980 0.000089 13 14 15 16 17 18 1 C 0.000006 0.002088 -0.004306 0.000486 0.000583 -0.029567 2 C -0.000072 0.001023 -0.018274 -0.000381 -0.010667 -0.034996 3 C -0.000072 -0.018275 0.001023 -0.010666 -0.000381 0.372360 4 C 0.000006 -0.004305 0.002088 0.000583 0.000486 -0.028127 5 H 0.000000 0.000019 0.000358 0.000001 -0.000015 -0.000095 6 H 0.000000 -0.000035 -0.000750 -0.000013 0.000538 0.005246 7 H 0.000000 -0.000749 -0.000035 0.000538 -0.000013 -0.049689 8 H 0.000000 0.000358 0.000019 -0.000015 0.000001 0.005509 9 C 0.376638 0.005403 0.005403 0.255533 0.255531 -0.000351 10 C 0.003812 0.393093 -0.041982 0.227814 -0.039772 -0.004406 11 C 0.003812 -0.041982 0.393094 -0.039772 0.227817 -0.014403 12 H -0.074249 -0.000396 -0.000396 -0.050683 -0.050683 0.000442 13 H 0.650520 0.000072 0.000072 -0.035062 -0.035062 0.000060 14 H 0.000072 0.570502 -0.000318 -0.035464 0.002530 0.000394 15 H 0.000072 -0.000318 0.570500 0.002530 -0.035463 0.000296 16 O -0.035062 -0.035464 0.002530 8.207630 -0.042330 -0.005146 17 O -0.035062 0.002530 -0.035463 -0.042330 8.207628 0.000395 18 C 0.000060 0.000394 0.000296 -0.005146 0.000395 4.950584 19 H -0.000002 -0.000067 0.000004 0.000032 -0.000028 0.385656 20 H 0.000254 0.000553 -0.000050 0.013111 0.000136 0.362159 21 C 0.000060 0.000296 0.000394 0.000395 -0.005144 0.338142 22 H 0.000254 -0.000050 0.000552 0.000136 0.013108 -0.028221 23 H -0.000002 0.000004 -0.000067 -0.000028 0.000032 -0.033941 19 20 21 22 23 1 C 0.001736 0.001088 -0.028127 0.003712 -0.006030 2 C 0.002437 0.001531 0.372361 -0.033729 -0.039894 3 C -0.039892 -0.033732 -0.034997 0.001531 0.002437 4 C -0.006030 0.003712 -0.029566 0.001087 0.001736 5 H -0.000001 0.000018 0.005509 -0.000209 -0.000043 6 H -0.000120 -0.000161 -0.049689 -0.001263 -0.000942 7 H -0.000942 -0.001262 0.005246 -0.000161 -0.000120 8 H -0.000043 -0.000209 -0.000095 0.000018 -0.000001 9 C -0.000020 -0.000768 -0.000351 -0.000768 -0.000020 10 C 0.001980 -0.010787 -0.014403 0.000517 0.000382 11 C 0.000382 0.000517 -0.004406 -0.010785 0.001980 12 H 0.000089 -0.002381 0.000441 -0.002380 0.000089 13 H -0.000002 0.000254 0.000060 0.000254 -0.000002 14 H -0.000067 0.000553 0.000296 -0.000050 0.000004 15 H 0.000004 -0.000050 0.000394 0.000552 -0.000067 16 O 0.000032 0.013111 0.000395 0.000136 -0.000028 17 O -0.000028 0.000136 -0.005144 0.013108 0.000032 18 C 0.385656 0.362159 0.338142 -0.028221 -0.033941 19 H 0.636239 -0.042528 -0.033941 0.004604 -0.014117 20 H -0.042528 0.642330 -0.028221 -0.013679 0.004605 21 C -0.033941 -0.028221 4.950579 0.362160 0.385658 22 H 0.004604 -0.013679 0.362160 0.642328 -0.042528 23 H -0.014117 0.004605 0.385658 -0.042528 0.636238 Mulliken charges: 1 1 C -0.065286 2 C -0.118249 3 C -0.118246 4 C -0.065288 5 H 0.072239 6 H 0.079862 7 H 0.079861 8 H 0.072239 9 C 0.299589 10 C 0.125352 11 C 0.125355 12 H 0.099391 13 H 0.108955 14 H 0.125304 15 H 0.125306 16 O -0.489230 17 O -0.489227 18 C -0.192302 19 H 0.104571 20 H 0.103768 21 C -0.192302 22 H 0.103765 23 H 0.104573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006953 2 C -0.038387 3 C -0.038385 4 C 0.006951 9 C 0.507936 10 C 0.250656 11 C 0.250661 16 O -0.489230 17 O -0.489227 18 C 0.016036 21 C 0.016036 Electronic spatial extent (au): = 1460.8506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0163 YY= -66.3015 ZZ= -61.1333 XY= 0.0001 XZ= 2.5792 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8178 ZZ= 3.3504 XY= 0.0001 XZ= 2.5792 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3742 YYY= 0.0002 ZZZ= -4.4617 XYY= -4.5793 XXY= 0.0000 XXZ= 2.4196 XZZ= 4.3619 YZZ= 0.0000 YYZ= -4.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8074 YYYY= -454.4629 ZZZZ= -400.8219 XXXY= 0.0006 XXXZ= 25.0757 YYYX= 0.0006 YYYZ= -0.0003 ZZZX= -1.5724 ZZZY= 0.0001 XXYY= -270.1178 XXZZ= -230.5283 YYZZ= -137.1148 XXYZ= -0.0001 YYXZ= 2.4999 ZZXY= 0.0000 N-N= 6.508652642208D+02 E-N=-2.466744773581D+03 KE= 4.958816003874D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d,p)|C9H12O2|YW14115|1 4-Dec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=con nectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.117894 1559,-0.7037557023,-0.6567020766|C,1.1736385924,-1.3640749492,0.115264 2063|C,1.1738473364,1.3639877628,0.1145656524|C,2.1180134391,0.7031256 953,-0.6570540165|H,2.6853524407,-1.2447412762,-1.4103599186|H,1.07203 84358,-2.4436230992,0.0210801472|H,1.0724402908,2.4435073515,0.0198436 666|H,2.685570774,1.243638946,-1.4109754662|C,-2.4288212188,0.00026334 19,0.3380957301|C,-0.7386176186,0.6946554682,-0.998322319|C,-0.7387247 387,-0.6950324152,-0.9979741354|H,-2.2600428849,0.0005247338,1.4240744 994|H,-3.5062487857,0.0002797393,0.1256569082|H,-0.457318305,1.3420735 513,-1.8114993703|H,-0.4574873789,-1.3429091855,-1.8108049471|O,-1.820 6727664,1.1480353013,-0.2475108617|O,-1.8208277727,-1.1478880867,-0.24 69291248|C,0.7268802585,0.7791769318,1.4385949436|H,1.4159934744,1.142 3107026,2.2123890554|H,-0.2552868649,1.1841077575,1.7032691532|C,0.726 7896112,-0.7785192317,1.4390014236|H,-0.2554119969,-1.1831943875,1.703 9442167|H,1.4159015221,-1.1413269498,2.2129506337||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5065651|RMSD=2.589e-009|RMSF=9.214e-007|Dipole =-0.1156075,-0.0000314,-0.0933473|Quadrupole=-1.0124886,-1.3514661,2.3 639547,-0.0004606,-2.0302251,0.0011152|PG=C01 [X(C9H12O2)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 21 minutes 50.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:30:13 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1178941559,-0.7037557023,-0.6567020766 C,0,1.1736385924,-1.3640749492,0.1152642063 C,0,1.1738473364,1.3639877628,0.1145656524 C,0,2.1180134391,0.7031256953,-0.6570540165 H,0,2.6853524407,-1.2447412762,-1.4103599186 H,0,1.0720384358,-2.4436230992,0.0210801472 H,0,1.0724402908,2.4435073515,0.0198436666 H,0,2.685570774,1.243638946,-1.4109754662 C,0,-2.4288212188,0.0002633419,0.3380957301 C,0,-0.7386176186,0.6946554682,-0.998322319 C,0,-0.7387247387,-0.6950324152,-0.9979741354 H,0,-2.2600428849,0.0005247338,1.4240744994 H,0,-3.5062487857,0.0002797393,0.1256569082 H,0,-0.457318305,1.3420735513,-1.8114993703 H,0,-0.4574873789,-1.3429091855,-1.8108049471 O,0,-1.8206727664,1.1480353013,-0.2475108617 O,0,-1.8208277727,-1.1478880867,-0.2469291248 C,0,0.7268802585,0.7791769318,1.4385949436 H,0,1.4159934744,1.1423107026,2.2123890554 H,0,-0.2552868649,1.1841077575,1.7032691532 C,0,0.7267896112,-0.7785192317,1.4390014236 H,0,-0.2554119969,-1.1831943875,1.7039442167 H,0,1.4159015221,-1.1413269498,2.2129506337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3117 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3869 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.3117 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.099 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4248 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4248 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3897 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0768 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(12,20) 2.3448 calculate D2E/DX2 analytically ! ! R22 R(12,22) 2.3448 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.098 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0948 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0948 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2746 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8173 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.1841 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 99.0549 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 120.2099 calculate D2E/DX2 analytically ! ! A7 A(6,2,11) 99.6812 calculate D2E/DX2 analytically ! ! A8 A(6,2,21) 115.5612 calculate D2E/DX2 analytically ! ! A9 A(11,2,21) 93.7221 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.1837 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 99.0554 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 120.2101 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 99.6832 calculate D2E/DX2 analytically ! ! A14 A(7,3,18) 115.5609 calculate D2E/DX2 analytically ! ! A15 A(10,3,18) 93.7207 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4437 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.8174 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.2747 calculate D2E/DX2 analytically ! ! A19 A(12,9,13) 109.9881 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 109.9003 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 109.9001 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 109.8305 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 109.8302 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 107.3518 calculate D2E/DX2 analytically ! ! A25 A(3,10,11) 106.8269 calculate D2E/DX2 analytically ! ! A26 A(3,10,14) 88.4729 calculate D2E/DX2 analytically ! ! A27 A(3,10,16) 106.7943 calculate D2E/DX2 analytically ! ! A28 A(11,10,14) 126.9732 calculate D2E/DX2 analytically ! ! A29 A(11,10,16) 108.9839 calculate D2E/DX2 analytically ! ! A30 A(14,10,16) 114.4752 calculate D2E/DX2 analytically ! ! A31 A(2,11,10) 106.8262 calculate D2E/DX2 analytically ! ! A32 A(2,11,15) 88.4713 calculate D2E/DX2 analytically ! ! A33 A(2,11,17) 106.7933 calculate D2E/DX2 analytically ! ! A34 A(10,11,15) 126.9738 calculate D2E/DX2 analytically ! ! A35 A(10,11,17) 108.9849 calculate D2E/DX2 analytically ! ! A36 A(15,11,17) 114.4757 calculate D2E/DX2 analytically ! ! A37 A(9,12,20) 104.4233 calculate D2E/DX2 analytically ! ! A38 A(9,12,22) 104.4252 calculate D2E/DX2 analytically ! ! A39 A(20,12,22) 60.6367 calculate D2E/DX2 analytically ! ! A40 A(9,16,10) 106.9126 calculate D2E/DX2 analytically ! ! A41 A(9,17,11) 106.9124 calculate D2E/DX2 analytically ! ! A42 A(3,18,19) 107.6445 calculate D2E/DX2 analytically ! ! A43 A(3,18,20) 109.4631 calculate D2E/DX2 analytically ! ! A44 A(3,18,21) 112.7239 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6848 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.3046 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6995 calculate D2E/DX2 analytically ! ! A48 A(12,20,18) 123.4718 calculate D2E/DX2 analytically ! ! A49 A(2,21,18) 112.7241 calculate D2E/DX2 analytically ! ! A50 A(2,21,22) 109.464 calculate D2E/DX2 analytically ! ! A51 A(2,21,23) 107.6439 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6993 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.3044 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6847 calculate D2E/DX2 analytically ! ! A55 A(12,22,21) 123.4695 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.6877 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 65.1852 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) -34.5362 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 5.5149 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -100.9876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) 159.291 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -166.2384 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.2366 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,10) -56.4907 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,15) 71.8623 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,17) -172.9957 calculate D2E/DX2 analytically ! ! D14 D(6,2,11,10) -178.3673 calculate D2E/DX2 analytically ! ! D15 D(6,2,11,15) -50.0143 calculate D2E/DX2 analytically ! ! D16 D(6,2,11,17) 65.1277 calculate D2E/DX2 analytically ! ! D17 D(21,2,11,10) 64.9062 calculate D2E/DX2 analytically ! ! D18 D(21,2,11,15) -166.7408 calculate D2E/DX2 analytically ! ! D19 D(21,2,11,17) -51.5988 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,18) 32.7154 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,22) 157.6862 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,23) -87.9022 calculate D2E/DX2 analytically ! ! D23 D(6,2,21,18) -172.6026 calculate D2E/DX2 analytically ! ! D24 D(6,2,21,22) -47.6319 calculate D2E/DX2 analytically ! ! D25 D(6,2,21,23) 66.7798 calculate D2E/DX2 analytically ! ! D26 D(11,2,21,18) -70.0158 calculate D2E/DX2 analytically ! ! D27 D(11,2,21,22) 54.955 calculate D2E/DX2 analytically ! ! D28 D(11,2,21,23) 169.3666 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.6883 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -5.5161 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) -65.1832 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,8) 100.989 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) 34.5369 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,8) -159.2909 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,11) 56.4898 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,14) -71.8633 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,16) 172.9946 calculate D2E/DX2 analytically ! ! D38 D(7,3,10,11) 178.3667 calculate D2E/DX2 analytically ! ! D39 D(7,3,10,14) 50.0136 calculate D2E/DX2 analytically ! ! D40 D(7,3,10,16) -65.1285 calculate D2E/DX2 analytically ! ! D41 D(18,3,10,11) -64.9071 calculate D2E/DX2 analytically ! ! D42 D(18,3,10,14) 166.7398 calculate D2E/DX2 analytically ! ! D43 D(18,3,10,16) 51.5977 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,19) 87.9056 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -157.6828 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) -32.7126 calculate D2E/DX2 analytically ! ! D47 D(7,3,18,19) -66.7751 calculate D2E/DX2 analytically ! ! D48 D(7,3,18,20) 47.6366 calculate D2E/DX2 analytically ! ! D49 D(7,3,18,21) 172.6067 calculate D2E/DX2 analytically ! ! D50 D(10,3,18,19) -169.3635 calculate D2E/DX2 analytically ! ! D51 D(10,3,18,20) -54.9518 calculate D2E/DX2 analytically ! ! D52 D(10,3,18,21) 70.0184 calculate D2E/DX2 analytically ! ! D53 D(13,9,12,20) -148.585 calculate D2E/DX2 analytically ! ! D54 D(13,9,12,22) 148.5848 calculate D2E/DX2 analytically ! ! D55 D(16,9,12,20) -27.5488 calculate D2E/DX2 analytically ! ! D56 D(16,9,12,22) -90.379 calculate D2E/DX2 analytically ! ! D57 D(17,9,12,20) 90.3793 calculate D2E/DX2 analytically ! ! D58 D(17,9,12,22) 27.5491 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,10) 110.4552 calculate D2E/DX2 analytically ! ! D60 D(13,9,16,10) -128.414 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,10) -9.041 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,11) -110.4558 calculate D2E/DX2 analytically ! ! D63 D(13,9,17,11) 128.4136 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,11) 9.0405 calculate D2E/DX2 analytically ! ! D65 D(3,10,11,2) 0.0003 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,15) -101.115 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,17) 115.0401 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,2) 101.1182 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0029 calculate D2E/DX2 analytically ! ! D70 D(14,10,11,17) -143.842 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,2) -115.0406 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,15) 143.8441 calculate D2E/DX2 analytically ! ! D73 D(16,10,11,17) -0.0008 calculate D2E/DX2 analytically ! ! D74 D(3,10,16,9) -109.4123 calculate D2E/DX2 analytically ! ! D75 D(11,10,16,9) 5.6497 calculate D2E/DX2 analytically ! ! D76 D(14,10,16,9) 154.4568 calculate D2E/DX2 analytically ! ! D77 D(2,11,17,9) 109.4126 calculate D2E/DX2 analytically ! ! D78 D(10,11,17,9) -5.6484 calculate D2E/DX2 analytically ! ! D79 D(15,11,17,9) -154.4587 calculate D2E/DX2 analytically ! ! D80 D(9,12,20,18) -72.8235 calculate D2E/DX2 analytically ! ! D81 D(22,12,20,18) 25.8288 calculate D2E/DX2 analytically ! ! D82 D(9,12,22,21) 72.8186 calculate D2E/DX2 analytically ! ! D83 D(20,12,22,21) -25.8305 calculate D2E/DX2 analytically ! ! D84 D(3,18,20,12) 101.6857 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,12) -142.6468 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,12) -23.8761 calculate D2E/DX2 analytically ! ! D87 D(3,18,21,2) -0.0021 calculate D2E/DX2 analytically ! ! D88 D(3,18,21,22) -123.7449 calculate D2E/DX2 analytically ! ! D89 D(3,18,21,23) 119.6599 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,2) -119.665 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.5923 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -0.003 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,2) 123.7395 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.0033 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5985 calculate D2E/DX2 analytically ! ! D96 D(2,21,22,12) -101.6822 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,12) 23.8803 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,12) 142.6507 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117894 -0.703756 -0.656702 2 6 0 1.173639 -1.364075 0.115264 3 6 0 1.173847 1.363988 0.114566 4 6 0 2.118013 0.703126 -0.657054 5 1 0 2.685352 -1.244741 -1.410360 6 1 0 1.072038 -2.443623 0.021080 7 1 0 1.072440 2.443507 0.019844 8 1 0 2.685571 1.243639 -1.410975 9 6 0 -2.428821 0.000263 0.338096 10 6 0 -0.738618 0.694655 -0.998322 11 6 0 -0.738725 -0.695032 -0.997974 12 1 0 -2.260043 0.000525 1.424074 13 1 0 -3.506249 0.000280 0.125657 14 1 0 -0.457318 1.342074 -1.811499 15 1 0 -0.457487 -1.342909 -1.810805 16 8 0 -1.820673 1.148035 -0.247511 17 8 0 -1.820828 -1.147888 -0.246929 18 6 0 0.726880 0.779177 1.438595 19 1 0 1.415993 1.142311 2.212389 20 1 0 -0.255287 1.184108 1.703269 21 6 0 0.726790 -0.778519 1.439001 22 1 0 -0.255412 -1.183194 1.703944 23 1 0 1.415902 -1.141327 2.212951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386929 0.000000 3 C 2.400342 2.728063 0.000000 4 C 1.406881 2.400341 1.386934 0.000000 5 H 1.087508 2.151057 3.378685 2.164146 0.000000 6 H 2.140173 1.088401 3.810119 3.384665 2.467614 7 H 3.384664 3.810122 1.088402 2.140173 4.272019 8 H 2.164147 3.378686 2.151062 1.087508 2.488380 9 C 4.707216 3.858599 3.858618 4.707233 5.546342 10 C 3.198737 3.022444 2.311720 2.876956 3.956590 11 C 2.876945 2.311720 3.022456 3.198754 3.492355 12 H 4.898160 3.919858 3.919878 4.898175 5.834521 13 H 5.721777 4.874722 4.874743 5.721796 6.499642 14 H 3.485784 3.700767 2.524066 2.893671 4.090098 15 H 2.893624 2.524037 3.700756 3.485772 3.169769 16 O 4.371370 3.925329 3.024051 3.984836 5.232768 17 O 3.984808 3.024029 3.925338 4.371376 4.654956 18 C 2.919637 2.558188 1.514872 2.516502 4.006046 19 H 3.483147 3.276986 2.123355 2.986540 4.520354 20 H 3.842588 3.325180 2.144472 3.381571 4.923551 21 C 2.516493 1.514870 2.558188 2.919627 3.488867 22 H 3.381582 2.144483 3.325213 3.842612 4.283780 23 H 2.986498 2.123346 3.276952 3.483087 3.840648 6 7 8 9 10 6 H 0.000000 7 H 4.887131 0.000000 8 H 4.272022 2.467614 0.000000 9 C 4.281250 4.281303 5.546372 0.000000 10 C 3.763834 2.715709 3.492382 2.263842 0.000000 11 C 2.715678 3.763868 3.956617 2.263834 1.389688 12 H 4.364060 4.364112 5.834547 1.099016 2.943562 13 H 5.190791 5.190853 6.499678 1.098171 3.066801 14 H 4.475352 2.628143 3.169836 3.210613 1.076818 15 H 2.628084 4.475366 4.090099 3.210614 2.211523 16 O 4.619516 3.181168 4.655000 1.424837 1.392880 17 O 3.181106 4.619555 5.232784 1.424837 2.265113 18 C 3.537644 2.214105 3.488874 3.431655 2.844889 19 H 4.216522 2.572624 3.840685 4.427172 3.892481 20 H 4.213310 2.486537 4.283773 2.826559 2.787789 21 C 2.214107 3.537646 4.006035 3.431672 3.202844 22 H 2.486531 4.213354 4.923578 2.826627 3.325966 23 H 2.572647 4.216482 4.520283 4.427212 4.280778 11 12 13 14 15 11 C 0.000000 12 H 2.943557 0.000000 13 H 3.066789 1.799699 0.000000 14 H 2.211518 3.939354 3.853435 0.000000 15 H 1.076816 3.939348 3.853438 2.684983 0.000000 16 O 2.265106 2.074614 2.073105 2.083854 3.241445 17 O 1.392873 2.074612 2.073102 3.241442 2.083852 18 C 3.202836 3.086781 4.499985 3.504610 4.057656 19 H 4.280779 3.929168 5.466915 4.443071 5.086486 20 H 3.325898 2.344753 3.802507 3.524112 4.333061 21 C 2.844917 3.086795 4.500002 4.057682 3.504610 22 H 2.787877 2.344795 3.802570 4.333138 3.524174 23 H 3.892510 3.929213 5.466958 5.086495 4.443065 16 17 18 19 20 16 O 0.000000 17 O 2.295923 0.000000 18 C 3.077180 3.611840 0.000000 19 H 4.065360 4.665862 1.097953 0.000000 20 H 2.501455 3.419415 1.094840 1.747606 0.000000 21 C 3.611856 3.077198 1.557696 2.182365 2.210479 22 H 3.419481 2.501536 2.210477 2.908623 2.367302 23 H 4.665883 4.065399 2.182364 2.283638 2.908658 21 22 23 21 C 0.000000 22 H 1.094841 0.000000 23 H 1.097954 1.747607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110319 0.703456 -0.723086 2 6 0 -1.191403 1.364031 0.078667 3 6 0 -1.191421 -1.364032 0.078638 4 6 0 -2.110340 -0.703425 -0.723093 5 1 0 -2.653294 1.244217 -1.494727 6 1 0 -1.086895 2.443563 -0.012471 7 1 0 -1.086956 -2.443568 -0.012508 8 1 0 -2.653339 -1.244163 -1.494733 9 6 0 2.402118 -0.000002 0.417507 10 6 0 0.755784 -0.694840 -0.972373 11 6 0 0.755794 0.694848 -0.972366 12 1 0 2.198522 -0.000009 1.497500 13 1 0 3.485816 0.000004 0.239807 14 1 0 0.500806 -1.342478 -1.794011 15 1 0 0.500787 1.342505 -1.793977 16 8 0 1.813176 -1.147960 -0.187059 17 8 0 1.813171 1.147963 -0.187042 18 6 0 -0.787276 -0.778865 1.416204 19 1 0 -1.500881 -1.141856 2.167540 20 1 0 0.185901 -1.183662 1.712409 21 6 0 -0.787295 0.778831 1.416227 22 1 0 0.185859 1.183640 1.712501 23 1 0 -1.500948 1.141781 2.167538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116002 1.0147176 0.9502824 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8652642208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\exo ts\exo ts 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565051 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-12 2.36D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60392 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07571 1.08803 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13781 1.17554 1.19388 1.23494 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37544 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93851 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13134 2.14940 Alpha virt. eigenvalues -- 2.21398 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85033 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05928 4.18898 Alpha virt. eigenvalues -- 4.21724 4.35459 4.41708 4.49211 4.52875 Alpha virt. eigenvalues -- 4.57796 4.65497 4.82764 5.03832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861642 0.546173 -0.048942 0.511648 0.376961 -0.041026 2 C 0.546173 4.971112 -0.023910 -0.048944 -0.050185 0.372416 3 C -0.048942 -0.023910 4.971109 0.546171 0.005961 0.000126 4 C 0.511648 -0.048944 0.546171 4.861643 -0.050025 0.007435 5 H 0.376961 -0.050185 0.005961 -0.050025 0.655786 -0.008626 6 H -0.041026 0.372416 0.000126 0.007435 -0.008626 0.644883 7 H 0.007435 0.000126 0.372415 -0.041026 -0.000152 -0.000005 8 H -0.050025 0.005961 -0.050185 0.376961 -0.007978 -0.000152 9 C -0.000122 0.000223 0.000223 -0.000122 0.000000 -0.000030 10 C -0.022321 -0.007048 0.112287 -0.017741 -0.000046 0.001179 11 C -0.017741 0.112285 -0.007048 -0.022320 0.000521 -0.008886 12 H -0.000063 0.000702 0.000702 -0.000063 0.000000 0.000012 13 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 14 H 0.002088 0.001023 -0.018275 -0.004305 0.000019 -0.000035 15 H -0.004306 -0.018274 0.001023 0.002088 0.000358 -0.000750 16 O 0.000486 -0.000381 -0.010666 0.000583 0.000001 -0.000013 17 O 0.000583 -0.010667 -0.000381 0.000486 -0.000015 0.000538 18 C -0.029567 -0.034996 0.372360 -0.028127 -0.000095 0.005246 19 H 0.001736 0.002437 -0.039892 -0.006030 -0.000001 -0.000120 20 H 0.001088 0.001531 -0.033732 0.003712 0.000018 -0.000161 21 C -0.028127 0.372361 -0.034997 -0.029566 0.005509 -0.049689 22 H 0.003712 -0.033729 0.001531 0.001087 -0.000209 -0.001263 23 H -0.006030 -0.039894 0.002437 0.001736 -0.000043 -0.000942 7 8 9 10 11 12 1 C 0.007435 -0.050025 -0.000122 -0.022321 -0.017741 -0.000063 2 C 0.000126 0.005961 0.000223 -0.007048 0.112285 0.000702 3 C 0.372415 -0.050185 0.000223 0.112287 -0.007048 0.000702 4 C -0.041026 0.376961 -0.000122 -0.017741 -0.022320 -0.000063 5 H -0.000152 -0.007978 0.000000 -0.000046 0.000521 0.000000 6 H -0.000005 -0.000152 -0.000030 0.001179 -0.008886 0.000012 7 H 0.644883 -0.008626 -0.000030 -0.008885 0.001179 0.000012 8 H -0.008626 0.655786 0.000000 0.000521 -0.000046 0.000000 9 C -0.000030 0.000000 4.546172 -0.056680 -0.056680 0.371230 10 C -0.008885 0.000521 -0.056680 4.864822 0.487561 0.004750 11 C 0.001179 -0.000046 -0.056680 0.487561 4.864813 0.004751 12 H 0.000012 0.000000 0.371230 0.004750 0.004751 0.698682 13 H 0.000000 0.000000 0.376638 0.003812 0.003812 -0.074249 14 H -0.000749 0.000358 0.005403 0.393093 -0.041982 -0.000396 15 H -0.000035 0.000019 0.005403 -0.041982 0.393094 -0.000396 16 O 0.000538 -0.000015 0.255533 0.227814 -0.039772 -0.050683 17 O -0.000013 0.000001 0.255531 -0.039772 0.227817 -0.050683 18 C -0.049689 0.005509 -0.000351 -0.004406 -0.014403 0.000442 19 H -0.000942 -0.000043 -0.000020 0.001980 0.000382 0.000089 20 H -0.001262 -0.000209 -0.000768 -0.010787 0.000517 -0.002381 21 C 0.005246 -0.000095 -0.000351 -0.014403 -0.004406 0.000441 22 H -0.000161 0.000018 -0.000768 0.000517 -0.010785 -0.002380 23 H -0.000120 -0.000001 -0.000020 0.000382 0.001980 0.000089 13 14 15 16 17 18 1 C 0.000006 0.002088 -0.004306 0.000486 0.000583 -0.029567 2 C -0.000072 0.001023 -0.018274 -0.000381 -0.010667 -0.034996 3 C -0.000072 -0.018275 0.001023 -0.010666 -0.000381 0.372360 4 C 0.000006 -0.004305 0.002088 0.000583 0.000486 -0.028127 5 H 0.000000 0.000019 0.000358 0.000001 -0.000015 -0.000095 6 H 0.000000 -0.000035 -0.000750 -0.000013 0.000538 0.005246 7 H 0.000000 -0.000749 -0.000035 0.000538 -0.000013 -0.049689 8 H 0.000000 0.000358 0.000019 -0.000015 0.000001 0.005509 9 C 0.376638 0.005403 0.005403 0.255533 0.255531 -0.000351 10 C 0.003812 0.393093 -0.041982 0.227814 -0.039772 -0.004406 11 C 0.003812 -0.041982 0.393094 -0.039772 0.227817 -0.014403 12 H -0.074249 -0.000396 -0.000396 -0.050683 -0.050683 0.000442 13 H 0.650520 0.000072 0.000072 -0.035062 -0.035062 0.000060 14 H 0.000072 0.570502 -0.000318 -0.035464 0.002530 0.000394 15 H 0.000072 -0.000318 0.570501 0.002530 -0.035463 0.000296 16 O -0.035062 -0.035464 0.002530 8.207630 -0.042330 -0.005146 17 O -0.035062 0.002530 -0.035463 -0.042330 8.207628 0.000395 18 C 0.000060 0.000394 0.000296 -0.005146 0.000395 4.950585 19 H -0.000002 -0.000067 0.000004 0.000032 -0.000028 0.385656 20 H 0.000254 0.000553 -0.000050 0.013111 0.000136 0.362159 21 C 0.000060 0.000296 0.000394 0.000395 -0.005144 0.338142 22 H 0.000254 -0.000050 0.000552 0.000136 0.013108 -0.028221 23 H -0.000002 0.000004 -0.000067 -0.000028 0.000032 -0.033941 19 20 21 22 23 1 C 0.001736 0.001088 -0.028127 0.003712 -0.006030 2 C 0.002437 0.001531 0.372361 -0.033729 -0.039894 3 C -0.039892 -0.033732 -0.034997 0.001531 0.002437 4 C -0.006030 0.003712 -0.029566 0.001087 0.001736 5 H -0.000001 0.000018 0.005509 -0.000209 -0.000043 6 H -0.000120 -0.000161 -0.049689 -0.001263 -0.000942 7 H -0.000942 -0.001262 0.005246 -0.000161 -0.000120 8 H -0.000043 -0.000209 -0.000095 0.000018 -0.000001 9 C -0.000020 -0.000768 -0.000351 -0.000768 -0.000020 10 C 0.001980 -0.010787 -0.014403 0.000517 0.000382 11 C 0.000382 0.000517 -0.004406 -0.010785 0.001980 12 H 0.000089 -0.002381 0.000441 -0.002380 0.000089 13 H -0.000002 0.000254 0.000060 0.000254 -0.000002 14 H -0.000067 0.000553 0.000296 -0.000050 0.000004 15 H 0.000004 -0.000050 0.000394 0.000552 -0.000067 16 O 0.000032 0.013111 0.000395 0.000136 -0.000028 17 O -0.000028 0.000136 -0.005144 0.013108 0.000032 18 C 0.385656 0.362159 0.338142 -0.028221 -0.033941 19 H 0.636239 -0.042528 -0.033941 0.004604 -0.014117 20 H -0.042528 0.642330 -0.028221 -0.013679 0.004605 21 C -0.033941 -0.028221 4.950579 0.362160 0.385658 22 H 0.004604 -0.013679 0.362160 0.642328 -0.042528 23 H -0.014117 0.004605 0.385658 -0.042528 0.636238 Mulliken charges: 1 1 C -0.065287 2 C -0.118248 3 C -0.118246 4 C -0.065288 5 H 0.072239 6 H 0.079862 7 H 0.079861 8 H 0.072239 9 C 0.299589 10 C 0.125351 11 C 0.125356 12 H 0.099391 13 H 0.108955 14 H 0.125305 15 H 0.125306 16 O -0.489230 17 O -0.489227 18 C -0.192303 19 H 0.104571 20 H 0.103768 21 C -0.192302 22 H 0.103765 23 H 0.104573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006952 2 C -0.038386 3 C -0.038385 4 C 0.006951 9 C 0.507936 10 C 0.250656 11 C 0.250662 16 O -0.489230 17 O -0.489227 18 C 0.016036 21 C 0.016036 APT charges: 1 1 C -0.101134 2 C 0.121112 3 C 0.121120 4 C -0.101141 5 H 0.003830 6 H -0.025329 7 H -0.025330 8 H 0.003831 9 C 0.781675 10 C 0.343626 11 C 0.343641 12 H -0.067911 13 H -0.076073 14 H 0.009955 15 H 0.009957 16 O -0.676999 17 O -0.677002 18 C 0.066261 19 H -0.040480 20 H -0.019695 21 C 0.066264 22 H -0.019698 23 H -0.040480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097304 2 C 0.095784 3 C 0.095790 4 C -0.097310 9 C 0.637691 10 C 0.353581 11 C 0.353599 16 O -0.676999 17 O -0.677002 18 C 0.006086 21 C 0.006086 Electronic spatial extent (au): = 1460.8506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0163 YY= -66.3015 ZZ= -61.1333 XY= 0.0001 XZ= 2.5792 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8178 ZZ= 3.3504 XY= 0.0001 XZ= 2.5792 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3742 YYY= 0.0002 ZZZ= -4.4617 XYY= -4.5793 XXY= 0.0000 XXZ= 2.4196 XZZ= 4.3619 YZZ= 0.0000 YYZ= -4.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8074 YYYY= -454.4629 ZZZZ= -400.8219 XXXY= 0.0006 XXXZ= 25.0757 YYYX= 0.0006 YYYZ= -0.0003 ZZZX= -1.5724 ZZZY= 0.0001 XXYY= -270.1178 XXZZ= -230.5283 YYZZ= -137.1147 XXYZ= -0.0001 YYXZ= 2.4999 ZZXY= 0.0000 N-N= 6.508652642208D+02 E-N=-2.466744779111D+03 KE= 4.958816023052D+02 Exact polarizability: 122.002 0.000 97.332 6.359 0.000 86.882 Approx polarizability: 206.157 0.001 182.115 7.887 0.000 129.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8317 -6.5836 -0.0014 -0.0007 -0.0002 1.2675 Low frequencies --- 12.5876 99.4669 123.1633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6842079 4.9888729 9.1121415 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.8316 99.4622 123.1599 Red. masses -- 6.9482 4.2786 2.4446 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4247 0.0079 10.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 2 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 4 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 0.00 0.14 0.14 0.17 0.03 0.03 0.00 0.01 6 1 0.15 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 7 1 0.15 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 8 1 -0.16 0.00 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 9 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 10 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 11 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 12 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 13 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 14 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 15 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 16 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 17 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.16 0.09 -0.01 -0.13 18 6 0.00 0.00 0.02 -0.08 -0.15 -0.02 -0.02 0.00 0.04 19 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.01 -0.05 0.01 0.02 20 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.07 21 6 0.00 0.00 0.02 0.08 -0.15 0.02 -0.02 0.00 0.04 22 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.07 23 1 -0.11 0.02 -0.10 0.07 -0.10 -0.01 -0.05 -0.01 0.02 4 5 6 A A A Frequencies -- 135.6647 174.5297 202.7950 Red. masses -- 4.5347 4.1115 1.8503 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5885 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 0.05 0.00 -0.06 -0.02 -0.03 0.02 2 6 0.21 -0.07 -0.16 -0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 -0.07 0.16 -0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 -0.02 0.08 0.05 0.00 -0.06 0.02 -0.03 -0.02 5 1 0.16 -0.05 -0.15 0.16 0.00 -0.13 -0.06 -0.03 0.06 6 1 0.28 -0.08 -0.22 -0.04 0.00 0.07 -0.03 -0.01 -0.02 7 1 -0.28 -0.08 0.22 -0.04 0.00 0.07 0.03 -0.01 0.02 8 1 -0.16 -0.05 0.15 0.16 0.00 -0.13 0.06 -0.03 -0.06 9 6 0.00 -0.02 0.00 0.18 0.00 -0.15 0.00 0.00 0.00 10 6 0.06 0.07 -0.09 -0.02 -0.01 0.09 0.01 0.02 0.00 11 6 -0.06 0.07 0.09 -0.02 0.01 0.09 -0.01 0.02 0.00 12 1 0.00 -0.21 0.00 0.28 0.00 -0.13 0.00 -0.05 0.00 13 1 0.00 0.06 0.00 0.16 0.00 -0.25 0.00 0.05 0.00 14 1 -0.09 0.09 -0.05 -0.09 0.01 0.10 0.00 0.03 -0.01 15 1 0.09 0.09 0.05 -0.09 -0.01 0.10 0.00 0.03 0.01 16 8 0.08 0.02 -0.18 0.12 0.00 -0.10 0.04 0.01 -0.05 17 8 -0.08 0.02 0.18 0.12 0.00 -0.10 -0.04 0.01 0.05 18 6 0.03 0.01 0.05 -0.22 0.00 0.11 -0.16 0.01 0.05 19 1 0.20 0.04 0.23 -0.31 -0.01 0.02 -0.42 0.21 -0.10 20 1 0.10 0.05 -0.13 -0.24 0.02 0.23 -0.31 -0.16 0.31 21 6 -0.03 0.01 -0.05 -0.22 0.00 0.11 0.16 0.01 -0.05 22 1 -0.10 0.05 0.13 -0.24 -0.02 0.23 0.31 -0.16 -0.31 23 1 -0.20 0.04 -0.23 -0.31 0.01 0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 245.0968 279.5363 370.5893 Red. masses -- 6.9589 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2726 0.6265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.02 0.12 -0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.14 -0.02 0.18 6 1 0.01 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 7 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.14 0.02 0.18 9 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 10 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.11 0.00 -0.16 11 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.11 0.00 -0.16 12 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 13 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 14 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 15 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 16 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 17 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 18 6 0.04 0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 19 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 20 1 0.05 0.10 -0.05 0.00 0.00 0.14 -0.19 0.01 0.28 21 6 -0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 22 1 -0.05 0.10 0.05 0.00 0.00 0.14 -0.19 -0.01 0.28 23 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 508.0361 539.5042 593.4906 Red. masses -- 4.7300 3.9857 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1514 0.9444 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 0.20 0.21 -0.14 0.00 0.03 0.06 -0.16 2 6 0.11 -0.05 -0.01 0.02 -0.03 0.14 -0.10 0.03 -0.01 3 6 -0.11 -0.05 0.01 -0.02 -0.03 -0.14 0.10 0.03 0.01 4 6 0.13 -0.05 -0.20 -0.21 -0.14 0.00 -0.03 0.06 0.16 5 1 -0.30 0.03 0.37 0.46 -0.05 -0.11 0.17 -0.04 -0.33 6 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 7 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 8 1 0.30 0.03 -0.37 -0.46 -0.05 0.11 -0.17 -0.04 0.33 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 11 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 15 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 16 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 17 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 18 6 -0.02 0.12 -0.05 -0.03 0.14 -0.16 0.01 -0.06 0.04 19 1 0.10 0.11 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 20 1 0.01 0.11 -0.18 -0.08 0.09 -0.12 -0.05 -0.08 0.25 21 6 0.02 0.12 0.05 0.03 0.14 0.16 -0.01 -0.06 -0.04 22 1 -0.01 0.11 0.18 0.08 0.09 0.12 0.05 -0.08 -0.25 23 1 -0.10 0.11 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 13 14 15 A A A Frequencies -- 595.1483 707.7684 745.3472 Red. masses -- 5.3914 1.2407 5.5100 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8536 29.5963 2.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 0.02 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.00 3 6 0.02 -0.31 -0.02 0.02 0.05 -0.01 -0.01 -0.01 0.00 4 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 1 0.03 -0.21 0.07 0.31 -0.03 -0.24 0.28 -0.07 -0.23 6 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.03 -0.13 7 1 0.05 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.03 -0.13 8 1 0.03 0.21 0.07 0.31 0.03 -0.24 0.28 0.07 -0.23 9 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.12 0.00 0.12 10 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.08 11 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.08 12 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 13 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 14 1 -0.21 0.00 0.15 -0.27 -0.06 0.20 0.13 -0.22 0.04 15 1 -0.21 0.00 0.15 -0.27 0.06 0.20 0.13 0.22 0.04 16 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 17 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 18 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 19 1 -0.14 0.12 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 20 1 -0.09 0.04 0.04 0.00 -0.02 -0.01 0.03 0.04 -0.08 21 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 22 1 -0.09 -0.04 0.04 0.00 0.02 -0.01 0.03 -0.04 -0.08 23 1 -0.14 -0.12 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 17 18 A A A Frequencies -- 779.3085 811.9159 832.3478 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2639 0.0098 19.5230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.09 0.04 0.02 0.06 -0.01 0.00 2 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 0.00 0.03 0.09 0.04 -0.02 -0.06 -0.01 0.00 5 1 0.22 -0.09 -0.22 0.13 0.00 -0.16 -0.14 0.04 0.18 6 1 0.07 0.03 -0.08 0.47 -0.14 -0.25 -0.18 0.05 0.11 7 1 0.07 -0.03 -0.08 -0.47 -0.14 0.25 0.18 0.05 -0.11 8 1 0.22 0.09 -0.22 -0.13 0.00 0.16 0.14 0.04 -0.18 9 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 10 6 -0.01 -0.02 0.01 -0.08 -0.08 -0.02 -0.08 -0.05 -0.04 11 6 -0.01 0.02 0.01 0.08 -0.08 0.02 0.08 -0.05 0.04 12 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 13 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.08 0.00 14 1 0.36 0.21 -0.31 0.19 0.06 -0.23 0.36 0.21 -0.41 15 1 0.36 -0.21 -0.31 -0.19 0.06 0.23 -0.36 0.21 0.41 16 8 0.01 -0.04 0.00 -0.04 0.05 -0.03 0.01 0.01 0.01 17 8 0.01 0.04 0.00 0.04 0.05 0.03 -0.01 0.01 -0.01 18 6 -0.03 -0.03 0.02 0.03 0.02 -0.02 -0.02 -0.01 0.06 19 1 0.16 -0.12 0.15 -0.06 0.03 -0.10 0.07 0.01 0.16 20 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.06 21 6 -0.03 0.03 0.02 -0.03 0.02 0.02 0.02 -0.01 -0.06 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.06 23 1 0.16 0.12 0.15 0.06 0.03 0.10 -0.07 0.01 -0.16 19 20 21 A A A Frequencies -- 837.2260 851.7617 874.7476 Red. masses -- 2.0574 1.5302 3.3626 Frc consts -- 0.8497 0.6541 1.5160 IR Inten -- 0.0190 0.2197 18.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 0.01 0.01 -0.04 -0.04 0.02 0.03 2 6 0.03 -0.07 0.04 0.02 0.06 -0.06 0.00 -0.04 0.01 3 6 0.03 0.07 0.04 0.02 -0.06 -0.06 0.00 -0.04 -0.01 4 6 0.05 0.01 0.04 0.01 -0.01 -0.04 0.04 0.02 -0.03 5 1 0.00 0.02 0.11 -0.27 -0.01 0.14 0.14 0.01 -0.11 6 1 0.02 -0.06 0.21 0.13 0.04 -0.20 0.23 -0.07 -0.10 7 1 0.02 0.06 0.21 0.13 -0.04 -0.20 -0.23 -0.07 0.10 8 1 0.00 -0.02 0.11 -0.27 0.01 0.14 -0.14 0.01 0.11 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 10 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.18 0.08 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.18 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 14 1 -0.06 -0.05 0.06 -0.19 -0.12 0.17 0.34 0.38 -0.18 15 1 -0.06 0.05 0.06 -0.19 0.12 0.17 -0.34 0.38 0.18 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 18 6 -0.11 0.13 -0.09 -0.04 -0.07 0.09 0.02 0.01 0.01 19 1 0.22 -0.18 0.07 0.21 -0.31 0.21 -0.01 0.03 -0.01 20 1 0.09 0.41 -0.35 0.13 0.15 -0.15 0.01 0.04 0.06 21 6 -0.11 -0.13 -0.09 -0.04 0.07 0.09 -0.02 0.01 -0.01 22 1 0.09 -0.41 -0.35 0.13 -0.15 -0.15 -0.01 0.04 -0.06 23 1 0.22 0.18 0.07 0.21 0.31 0.21 0.01 0.03 0.01 22 23 24 A A A Frequencies -- 921.8758 946.4673 959.9860 Red. masses -- 2.2158 3.2340 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4036 51.3124 1.5201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.03 -0.04 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 4 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.03 -0.04 5 1 -0.21 -0.24 -0.07 0.20 0.04 -0.10 -0.24 0.10 0.20 6 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 7 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 8 1 0.21 -0.24 0.07 -0.20 0.04 0.10 -0.25 -0.10 0.20 9 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 10 6 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.03 0.03 11 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 12 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 13 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 14 1 0.01 0.10 -0.11 -0.40 0.21 -0.07 0.12 0.20 -0.15 15 1 -0.01 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 16 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 17 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 18 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 19 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 20 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 21 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 -0.15 0.02 25 26 27 A A A Frequencies -- 961.9280 1005.3538 1010.8863 Red. masses -- 1.7947 5.3328 1.7146 Frc consts -- 0.9784 3.1757 1.0323 IR Inten -- 10.6083 19.1996 7.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 2 6 0.01 0.10 -0.01 -0.02 0.03 0.04 0.05 -0.09 -0.04 3 6 -0.01 0.10 0.01 -0.02 -0.03 0.04 -0.05 -0.09 0.04 4 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 5 1 0.52 -0.13 -0.33 -0.09 0.01 0.03 0.16 -0.03 -0.28 6 1 -0.11 0.11 -0.02 0.24 0.00 -0.02 -0.48 0.00 0.33 7 1 0.11 0.11 0.02 0.24 0.00 -0.02 0.48 0.00 -0.33 8 1 -0.52 -0.13 0.33 -0.09 -0.01 0.03 -0.16 -0.03 0.28 9 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 10 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 11 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 12 1 0.00 -0.03 0.00 0.26 0.00 0.26 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 14 1 0.06 -0.04 0.00 -0.15 -0.25 -0.08 0.08 0.01 -0.05 15 1 -0.06 -0.04 0.00 -0.15 0.25 -0.08 -0.08 0.01 0.05 16 8 0.00 0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 17 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 18 6 -0.02 -0.04 0.07 0.01 0.02 0.00 -0.02 0.03 -0.08 19 1 0.06 -0.07 0.13 -0.04 0.12 0.00 -0.01 0.05 -0.06 20 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 21 6 0.02 -0.04 -0.07 0.01 -0.02 0.00 0.02 0.03 0.08 22 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 23 1 -0.06 -0.07 -0.13 -0.04 -0.12 0.00 0.01 0.05 0.06 28 29 30 A A A Frequencies -- 1019.5492 1046.9814 1067.8773 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2808 5.5851 94.0476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.06 -0.03 0.02 -0.06 -0.01 0.03 0.00 2 6 0.05 0.13 -0.03 -0.07 -0.04 0.05 0.03 0.00 -0.04 3 6 0.05 -0.13 -0.03 0.07 -0.04 -0.05 0.03 0.00 -0.04 4 6 -0.11 -0.10 -0.06 0.03 0.02 0.06 -0.01 -0.03 0.00 5 1 0.03 0.06 -0.21 -0.01 0.01 -0.08 0.05 0.08 -0.02 6 1 0.14 0.16 0.32 0.13 -0.07 -0.06 -0.14 0.03 0.08 7 1 0.14 -0.16 0.32 -0.13 -0.07 0.06 -0.14 -0.03 0.08 8 1 0.03 -0.06 -0.21 0.01 0.01 0.08 0.05 -0.08 -0.02 9 6 -0.04 0.00 -0.03 0.00 0.01 0.00 0.12 0.00 0.13 10 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.04 0.11 0.03 11 6 0.01 0.03 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 12 1 -0.02 0.00 -0.03 0.00 -0.05 0.00 0.09 0.00 0.11 13 1 -0.04 0.00 -0.04 0.00 -0.02 0.00 0.12 0.00 0.11 14 1 0.00 -0.13 0.09 0.05 0.00 0.03 -0.29 0.50 -0.16 15 1 0.00 0.13 0.09 -0.05 0.00 -0.03 -0.29 -0.50 -0.16 16 8 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.07 0.00 -0.06 17 8 0.01 0.00 0.01 0.01 -0.01 0.01 -0.07 0.00 -0.06 18 6 0.03 0.15 0.06 -0.17 0.02 0.01 0.01 0.02 0.02 19 1 0.04 0.17 0.07 0.26 -0.05 0.37 0.00 -0.12 -0.05 20 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.07 21 6 0.03 -0.15 0.06 0.17 0.02 -0.01 0.01 -0.02 0.02 22 1 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.07 23 1 0.04 -0.17 0.07 -0.26 -0.05 -0.37 0.00 0.12 -0.05 31 32 33 A A A Frequencies -- 1092.6409 1107.5013 1152.1185 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2593 1.2276 1.1611 IR Inten -- 0.6375 0.6556 6.7054 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.01 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.14 0.46 0.10 -0.01 -0.02 -0.01 6 1 -0.04 0.02 0.01 0.11 0.03 0.31 0.02 0.00 0.02 7 1 0.04 0.02 -0.01 0.11 -0.03 0.31 0.02 0.00 0.02 8 1 0.01 -0.01 -0.02 0.14 -0.46 0.10 -0.01 0.02 -0.01 9 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 10 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 11 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 12 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.61 0.00 0.28 13 1 0.00 -0.17 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 14 1 0.58 0.11 -0.04 0.03 -0.03 0.00 0.02 0.00 0.01 15 1 -0.58 0.11 0.04 0.03 0.03 0.00 0.02 0.00 0.01 16 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 17 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 18 6 0.03 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 19 1 -0.04 0.01 -0.07 -0.03 -0.25 -0.12 0.01 0.03 0.02 20 1 -0.01 -0.04 0.08 -0.01 -0.15 -0.11 -0.01 -0.03 -0.02 21 6 -0.03 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 22 1 0.01 -0.04 -0.08 -0.01 0.15 -0.11 -0.01 0.03 -0.02 23 1 0.04 0.01 0.07 -0.03 0.25 -0.12 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1178.5418 1179.0381 1201.7721 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2180 0.0022 0.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.00 0.00 2 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 5 1 0.17 0.38 0.15 0.17 0.36 0.15 0.00 0.01 0.00 6 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.01 0.00 -0.02 7 1 -0.18 0.02 -0.37 0.29 -0.05 0.45 0.01 0.00 0.02 8 1 0.17 -0.38 0.15 -0.16 0.36 -0.14 0.00 0.01 0.00 9 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 10 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.00 0.71 0.00 13 1 -0.04 0.00 -0.05 0.00 0.02 0.00 0.00 -0.70 0.00 14 1 0.01 0.02 -0.04 0.00 0.00 0.00 -0.02 0.03 -0.02 15 1 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.01 0.03 0.02 16 8 0.03 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 17 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 18 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.02 -0.03 -0.05 -0.01 -0.11 -0.05 0.00 -0.01 0.00 20 1 0.06 0.29 0.19 -0.01 -0.06 -0.04 0.00 0.01 0.00 21 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.06 -0.29 0.19 0.01 -0.06 0.04 0.00 0.01 0.00 23 1 -0.02 0.03 -0.05 0.01 -0.11 0.05 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1201.9727 1228.2932 1289.4780 Red. masses -- 1.7794 1.2337 1.0925 Frc consts -- 1.5146 1.0967 1.0703 IR Inten -- 201.3719 36.8860 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.02 0.01 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 0.02 -0.01 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.10 0.23 0.09 0.05 0.13 0.04 0.02 0.02 0.00 6 1 -0.10 0.01 -0.16 -0.10 0.02 -0.01 -0.01 -0.01 -0.05 7 1 -0.10 -0.01 -0.16 -0.10 -0.02 -0.01 0.01 -0.01 0.05 8 1 0.10 -0.23 0.09 0.05 -0.13 0.04 -0.02 0.02 0.00 9 6 0.09 0.00 0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 10 6 0.06 -0.05 0.05 -0.01 0.02 -0.03 0.00 0.00 -0.01 11 6 0.06 0.05 0.05 -0.01 -0.02 -0.03 0.00 0.00 0.01 12 1 -0.03 0.00 0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 13 1 0.08 0.00 0.09 -0.03 0.00 -0.03 0.00 -0.01 0.00 14 1 0.28 -0.29 0.17 -0.24 0.18 -0.09 0.02 -0.03 0.01 15 1 0.28 0.29 0.17 -0.24 -0.18 -0.09 -0.02 -0.03 -0.01 16 8 -0.09 -0.02 -0.08 0.04 0.01 0.04 0.00 0.00 0.00 17 8 -0.09 0.02 -0.08 0.04 -0.01 0.04 0.00 0.00 0.00 18 6 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.05 -0.01 -0.03 19 1 0.08 0.31 0.24 0.10 0.39 0.32 0.04 0.51 0.21 20 1 -0.03 -0.05 -0.05 -0.06 -0.21 -0.20 -0.07 -0.40 -0.13 21 6 -0.02 0.00 -0.01 -0.04 0.00 0.00 -0.05 -0.01 0.03 22 1 -0.03 0.05 -0.05 -0.06 0.21 -0.20 0.07 -0.40 0.13 23 1 0.08 -0.31 0.24 0.10 -0.39 0.32 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1302.8920 1310.9622 1360.9055 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1670 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.03 -0.02 2 6 0.00 0.00 0.00 0.04 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.04 0.02 0.10 0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.03 0.02 5 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.10 0.23 0.08 6 1 0.00 0.00 0.00 -0.02 -0.02 0.03 0.16 -0.01 0.27 7 1 0.00 0.00 0.00 -0.02 0.02 0.03 -0.16 -0.01 -0.27 8 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.10 0.23 -0.08 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.06 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 11 6 -0.06 -0.06 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 12 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 13 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 14 1 -0.38 0.47 -0.23 -0.15 0.08 -0.04 0.00 0.00 0.00 15 1 0.38 0.47 0.23 -0.15 -0.08 -0.04 0.00 0.00 0.00 16 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.12 -0.08 0.02 0.08 0.07 19 1 0.01 0.03 0.02 0.08 0.22 0.17 -0.08 -0.24 -0.18 20 1 -0.01 -0.02 0.00 0.09 0.42 0.34 -0.06 -0.37 -0.28 21 6 0.00 0.00 0.00 -0.01 0.12 -0.08 -0.02 0.08 -0.07 22 1 0.01 -0.02 0.00 0.09 -0.42 0.34 0.06 -0.37 0.28 23 1 -0.01 0.03 -0.02 0.08 -0.22 0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1394.7326 1447.7600 1456.6670 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1077 1.6677 IR Inten -- 2.6607 75.9238 3.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 2 6 0.04 -0.04 0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 5 1 -0.20 -0.39 -0.16 -0.03 -0.05 0.01 0.00 -0.01 -0.01 6 1 -0.21 -0.05 -0.30 0.07 -0.03 0.31 -0.01 0.00 0.00 7 1 0.21 -0.05 0.30 0.07 0.03 0.31 0.01 0.00 0.00 8 1 0.20 -0.39 0.16 -0.03 0.05 0.01 0.00 -0.01 0.01 9 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 10 6 0.00 0.00 0.00 -0.06 0.20 -0.01 0.04 -0.03 0.03 11 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 -0.04 -0.03 -0.03 12 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 13 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 14 1 -0.01 0.00 0.01 0.37 -0.15 0.16 -0.10 0.14 -0.05 15 1 0.01 0.00 -0.01 0.37 0.15 0.16 0.10 0.14 0.05 16 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 17 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 18 6 0.03 0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 19 1 -0.07 -0.14 -0.10 0.02 0.24 0.17 0.03 -0.02 0.01 20 1 0.00 -0.22 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 21 6 -0.03 0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 22 1 0.00 -0.22 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 23 1 0.07 -0.14 0.10 0.02 -0.24 0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1475.1588 1503.9000 1524.8225 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5188 1.4602 1.6004 IR Inten -- 21.4418 1.2703 5.8948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.02 0.01 0.01 0.01 0.02 0.01 2 6 0.09 0.00 0.11 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 3 6 0.09 0.00 0.11 0.01 -0.01 0.00 -0.01 0.01 -0.01 4 6 -0.02 -0.12 -0.03 -0.02 0.01 -0.01 0.01 -0.02 0.01 5 1 -0.20 -0.24 -0.18 -0.01 -0.06 -0.01 -0.01 -0.01 -0.01 6 1 -0.31 0.00 -0.40 0.01 -0.01 0.02 0.01 -0.01 0.04 7 1 -0.31 0.00 -0.40 -0.01 -0.01 -0.02 0.01 0.01 0.04 8 1 -0.20 0.24 -0.18 0.01 -0.06 0.01 -0.01 0.01 -0.01 9 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 10 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 11 6 -0.02 -0.09 0.00 0.00 0.00 0.00 0.01 0.04 0.01 12 1 0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 0.02 13 1 -0.01 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 0.08 14 1 0.13 -0.05 0.07 0.01 -0.01 0.00 -0.05 0.02 -0.03 15 1 0.13 0.05 0.07 -0.01 -0.01 0.00 -0.05 -0.02 -0.03 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 0.02 -0.01 -0.01 0.04 -0.03 0.01 -0.04 0.05 19 1 -0.07 -0.02 -0.10 0.36 -0.25 0.21 -0.36 0.25 -0.20 20 1 0.00 -0.07 -0.18 -0.23 -0.26 0.37 0.23 0.25 -0.36 21 6 -0.01 -0.02 -0.01 0.01 0.04 0.03 0.01 0.04 0.05 22 1 0.00 0.07 -0.18 0.23 -0.26 -0.37 0.23 -0.25 -0.36 23 1 -0.07 0.02 -0.10 -0.36 -0.25 -0.21 -0.36 -0.25 -0.20 49 50 51 A A A Frequencies -- 1554.5446 1568.2360 1595.2916 Red. masses -- 4.1184 1.0961 3.7622 Frc consts -- 5.8638 1.5883 5.6413 IR Inten -- 9.2037 6.3355 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.28 0.07 0.00 0.00 0.00 0.16 0.12 0.16 2 6 -0.07 -0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 -0.17 3 6 -0.07 0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 0.17 4 6 0.09 -0.28 0.07 0.00 0.00 0.00 -0.16 0.12 -0.16 5 1 -0.19 -0.26 -0.12 0.00 0.01 0.00 -0.09 -0.45 -0.04 6 1 -0.07 -0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 0.25 7 1 -0.07 0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 -0.25 8 1 -0.19 0.26 -0.12 0.00 -0.01 0.00 0.09 -0.45 0.04 9 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 10 6 0.01 -0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.01 0.00 0.01 0.70 0.00 0.12 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.09 0.00 0.68 0.00 0.00 0.00 14 1 -0.13 0.07 -0.18 0.00 0.00 0.01 -0.02 0.00 0.01 15 1 -0.13 -0.07 -0.18 0.00 0.00 0.01 0.02 0.00 -0.01 16 8 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 -0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 0.20 -0.02 0.18 0.04 -0.03 0.03 -0.10 0.06 -0.08 20 1 -0.09 0.00 0.30 -0.03 -0.04 0.03 0.04 0.01 -0.21 21 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 0.03 22 1 -0.09 0.00 0.30 -0.03 0.04 0.03 -0.04 0.01 0.21 23 1 0.20 0.02 0.18 0.04 0.03 0.03 0.10 0.06 0.08 52 53 54 A A A Frequencies -- 3005.3491 3017.0407 3034.9909 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6171 5.7509 5.7987 IR Inten -- 111.4635 20.9262 71.2470 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 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.19 0.00 0.82 0.00 0.00 0.00 -0.01 0.00 0.05 13 1 0.52 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 -0.02 0.04 0.02 0.03 -0.04 19 1 0.01 0.00 -0.01 0.46 0.22 -0.47 -0.44 -0.21 0.45 20 1 -0.03 0.01 -0.01 -0.15 0.05 -0.03 0.21 -0.08 0.05 21 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.02 -0.03 -0.04 22 1 -0.03 -0.01 -0.01 0.15 0.05 0.03 0.21 0.08 0.05 23 1 0.01 0.00 -0.01 -0.46 0.22 0.47 -0.44 0.21 0.45 55 56 57 A A A Frequencies -- 3047.4002 3067.1519 3085.0430 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0987 6.0509 6.1396 IR Inten -- 78.3783 6.6650 35.0992 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 0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.00 -0.51 0.00 0.00 0.00 0.01 0.00 -0.06 13 1 0.83 0.00 -0.15 0.00 0.00 0.00 0.03 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.01 0.00 19 1 -0.01 0.00 0.01 0.08 0.05 -0.10 -0.14 -0.08 0.16 20 1 0.04 -0.02 0.01 0.62 -0.24 0.18 -0.60 0.24 -0.18 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.01 0.00 22 1 0.04 0.02 0.01 -0.62 -0.24 -0.18 -0.60 -0.24 -0.18 23 1 -0.01 0.00 0.01 -0.08 0.05 0.10 -0.14 0.08 0.16 58 59 60 A A A Frequencies -- 3152.0575 3157.4407 3170.3716 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3649 4.7002 44.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 4 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 5 1 0.24 -0.24 0.34 0.15 -0.15 0.21 -0.26 0.25 -0.37 6 1 0.05 0.51 -0.05 0.07 0.63 -0.06 0.05 0.47 -0.04 7 1 -0.05 0.51 0.05 0.07 -0.63 -0.06 -0.05 0.47 0.04 8 1 -0.24 -0.24 -0.34 0.15 0.15 0.21 0.26 0.25 0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 20 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3184.5154 3285.0776 3302.0348 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1407 0.0122 1.4080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 11 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 15 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.099691778.565071899.16296 X 0.99987 0.00000 0.01615 Y 0.00000 1.00000 0.00000 Z -0.01615 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91160 1.01472 0.95028 1 imaginary frequencies ignored. Zero-point vibrational energy 507719.3 (Joules/Mol) 121.34783 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.10 177.20 195.19 251.11 291.78 (Kelvin) 352.64 402.19 533.19 730.95 776.23 853.90 856.28 1018.32 1072.39 1121.25 1168.16 1197.56 1204.58 1225.49 1258.57 1326.37 1361.75 1381.20 1384.00 1446.48 1454.44 1466.90 1506.37 1536.44 1572.06 1593.45 1657.64 1695.66 1696.37 1729.08 1729.37 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.88 2236.64 2256.34 2295.27 4324.02 4340.84 4366.67 4384.52 4412.94 4438.68 4535.10 4542.85 4561.45 4581.80 4726.49 4750.89 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.512 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756857D-73 -73.120986 -168.367292 Total V=0 0.672182D+16 15.827487 36.444135 Vib (Bot) 0.160607D-86 -86.794237 -199.851115 Vib (Bot) 1 0.206359D+01 0.314623 0.724446 Vib (Bot) 2 0.165806D+01 0.219599 0.505646 Vib (Bot) 3 0.150054D+01 0.176247 0.405823 Vib (Bot) 4 0.115295D+01 0.061812 0.142327 Vib (Bot) 5 0.982179D+00 -0.007809 -0.017982 Vib (Bot) 6 0.798139D+00 -0.097921 -0.225472 Vib (Bot) 7 0.687956D+00 -0.162439 -0.374030 Vib (Bot) 8 0.491071D+00 -0.308855 -0.711166 Vib (Bot) 9 0.321192D+00 -0.493235 -1.135715 Vib (Bot) 10 0.293805D+00 -0.531940 -1.224838 Vib (Bot) 11 0.253279D+00 -0.596401 -1.373265 Vib (Bot) 12 0.252146D+00 -0.598348 -1.377746 Vib (V=0) 0.142638D+03 2.154236 4.960312 Vib (V=0) 1 0.262330D+01 0.418848 0.964432 Vib (V=0) 2 0.223181D+01 0.348656 0.802811 Vib (V=0) 3 0.208165D+01 0.318407 0.733160 Vib (V=0) 4 0.175670D+01 0.244698 0.563438 Vib (V=0) 5 0.160212D+01 0.204696 0.471330 Vib (V=0) 6 0.144182D+01 0.158911 0.365907 Vib (V=0) 7 0.135046D+01 0.130482 0.300446 Vib (V=0) 8 0.120082D+01 0.079479 0.183006 Vib (V=0) 9 0.109428D+01 0.039127 0.090093 Vib (V=0) 10 0.107993D+01 0.033397 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639251D+06 5.805671 13.368052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002110 0.000000079 -0.000000186 2 6 -0.000002214 -0.000000986 0.000000355 3 6 0.000001397 -0.000000969 0.000000758 4 6 -0.000001476 0.000000747 0.000001202 5 1 0.000000203 0.000000116 0.000000409 6 1 0.000000602 -0.000000050 0.000000078 7 1 -0.000000637 -0.000000115 -0.000000570 8 1 -0.000000001 0.000000014 0.000000159 9 6 -0.000001599 0.000000142 0.000000629 10 6 -0.000001802 -0.000000066 -0.000000958 11 6 0.000003684 -0.000000174 0.000000106 12 1 0.000000335 0.000000095 0.000000437 13 1 0.000000027 0.000000307 -0.000000407 14 1 0.000001166 -0.000000058 0.000000454 15 1 0.000000142 -0.000000043 -0.000000642 16 8 0.000000633 0.000001777 -0.000000996 17 8 -0.000000877 -0.000001509 -0.000001240 18 6 -0.000000366 0.000000274 -0.000000201 19 1 -0.000000113 -0.000000002 0.000000200 20 1 -0.000000419 0.000000266 -0.000000066 21 6 -0.000000352 0.000000269 0.000001591 22 1 0.000000125 -0.000000230 -0.000001498 23 1 -0.000000569 0.000000116 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003684 RMS 0.000000917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001670 RMS 0.000000328 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18669 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30742 0.32053 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R9 R5 D72 D70 D79 1 0.56520 0.56518 0.16927 -0.16927 -0.14472 D76 D66 D68 R16 D3 1 0.14472 0.11798 -0.11798 -0.11512 0.11064 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R5 4.36852 0.00000 0.00000 0.00000 0.00000 4.36852 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.62092 0.00000 0.00000 -0.00001 -0.00001 2.62092 R8 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R9 4.36852 0.00000 0.00000 0.00001 0.00001 4.36852 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R12 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R13 2.07524 0.00000 0.00000 -0.00001 -0.00001 2.07524 R14 2.69255 0.00000 0.00000 0.00001 0.00001 2.69256 R15 2.69255 0.00000 0.00000 0.00000 0.00000 2.69256 R16 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R17 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R18 2.63216 0.00000 0.00000 0.00000 0.00000 2.63216 R19 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R20 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R21 4.43094 0.00000 0.00000 -0.00027 -0.00027 4.43067 R22 4.43102 0.00000 0.00000 -0.00035 -0.00035 4.43067 R23 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R24 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R25 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R26 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R27 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A1 2.06724 0.00000 0.00000 0.00000 0.00000 2.06723 A2 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A3 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A4 2.08016 0.00000 0.00000 0.00000 0.00000 2.08015 A5 1.72883 0.00000 0.00000 0.00000 0.00000 1.72883 A6 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A7 1.73976 0.00000 0.00000 0.00001 0.00001 1.73977 A8 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A9 1.63576 0.00000 0.00000 0.00000 0.00000 1.63575 A10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A11 1.72884 0.00000 0.00000 -0.00001 -0.00001 1.72883 A12 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A13 1.73980 0.00000 0.00000 -0.00002 -0.00002 1.73978 A14 2.01692 0.00000 0.00000 0.00001 0.00001 2.01692 A15 1.63574 0.00000 0.00000 0.00002 0.00002 1.63575 A16 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A17 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A18 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A19 1.91965 0.00000 0.00000 0.00000 0.00000 1.91966 A20 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A21 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A22 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A23 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A24 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A25 1.86448 0.00000 0.00000 -0.00001 -0.00001 1.86447 A26 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A27 1.86391 0.00000 0.00000 0.00001 0.00001 1.86392 A28 2.21610 0.00000 0.00000 0.00001 0.00001 2.21611 A29 1.90213 0.00000 0.00000 0.00001 0.00001 1.90214 A30 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A31 1.86447 0.00000 0.00000 0.00001 0.00001 1.86448 A32 1.54411 0.00000 0.00000 0.00001 0.00001 1.54412 A33 1.86389 0.00000 0.00000 0.00003 0.00003 1.86392 A34 2.21611 0.00000 0.00000 -0.00001 -0.00001 2.21611 A35 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90214 A36 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A37 1.82253 0.00000 0.00000 0.00012 0.00012 1.82265 A38 1.82256 0.00000 0.00000 0.00009 0.00009 1.82265 A39 1.05831 0.00000 0.00000 0.00009 0.00009 1.05840 A40 1.86598 0.00000 0.00000 -0.00001 -0.00001 1.86597 A41 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86597 A42 1.87875 0.00000 0.00000 0.00000 0.00000 1.87875 A43 1.91049 0.00000 0.00000 0.00000 0.00000 1.91049 A44 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A45 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A46 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A47 1.94952 0.00000 0.00000 0.00000 0.00000 1.94953 A48 2.15499 0.00000 0.00000 -0.00006 -0.00006 2.15493 A49 1.96741 0.00000 0.00000 0.00000 0.00000 1.96740 A50 1.91051 0.00000 0.00000 -0.00001 -0.00001 1.91049 A51 1.87874 0.00000 0.00000 0.00001 0.00001 1.87875 A52 1.94952 0.00000 0.00000 0.00001 0.00001 1.94953 A53 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A54 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A55 2.15495 0.00000 0.00000 -0.00002 -0.00002 2.15493 D1 2.99652 0.00000 0.00000 0.00000 0.00000 2.99651 D2 1.13770 0.00000 0.00000 -0.00001 -0.00001 1.13768 D3 -0.60277 0.00000 0.00000 -0.00001 -0.00001 -0.60278 D4 0.09625 0.00000 0.00000 0.00001 0.00001 0.09627 D5 -1.76257 0.00000 0.00000 0.00000 0.00000 -1.76256 D6 2.78015 0.00000 0.00000 0.00001 0.00001 2.78016 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.90141 0.00000 0.00000 0.00003 0.00003 -2.90138 D9 2.90138 0.00000 0.00000 0.00001 0.00001 2.90138 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.98595 0.00000 0.00000 0.00000 0.00000 -0.98594 D12 1.25423 0.00000 0.00000 0.00000 0.00000 1.25424 D13 -3.01934 0.00000 0.00000 0.00000 0.00000 -3.01935 D14 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D15 -0.87291 0.00000 0.00000 0.00000 0.00000 -0.87291 D16 1.13669 0.00000 0.00000 0.00000 0.00000 1.13669 D17 1.13283 0.00000 0.00000 0.00001 0.00001 1.13283 D18 -2.91018 0.00000 0.00000 0.00000 0.00000 -2.91017 D19 -0.90057 0.00000 0.00000 0.00000 0.00000 -0.90057 D20 0.57099 0.00000 0.00000 -0.00002 -0.00002 0.57097 D21 2.75214 0.00000 0.00000 -0.00003 -0.00003 2.75212 D22 -1.53418 0.00000 0.00000 -0.00003 -0.00003 -1.53421 D23 -3.01248 0.00000 0.00000 -0.00003 -0.00003 -3.01251 D24 -0.83133 0.00000 0.00000 -0.00003 -0.00003 -0.83136 D25 1.16553 0.00000 0.00000 -0.00003 -0.00003 1.16550 D26 -1.22201 0.00000 0.00000 -0.00002 -0.00002 -1.22203 D27 0.95914 0.00000 0.00000 -0.00002 -0.00002 0.95912 D28 2.95601 0.00000 0.00000 -0.00002 -0.00002 2.95598 D29 -2.99653 0.00000 0.00000 0.00001 0.00001 -2.99651 D30 -0.09627 0.00000 0.00000 0.00001 0.00001 -0.09626 D31 -1.13766 0.00000 0.00000 -0.00002 -0.00002 -1.13768 D32 1.76259 0.00000 0.00000 -0.00003 -0.00003 1.76256 D33 0.60278 0.00000 0.00000 -0.00001 -0.00001 0.60278 D34 -2.78015 0.00000 0.00000 -0.00001 -0.00001 -2.78016 D35 0.98593 0.00000 0.00000 0.00001 0.00001 0.98594 D36 -1.25425 0.00000 0.00000 0.00001 0.00001 -1.25424 D37 3.01932 0.00000 0.00000 0.00002 0.00002 3.01935 D38 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D39 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D40 -1.13671 0.00000 0.00000 0.00001 0.00001 -1.13669 D41 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D42 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D43 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D44 1.53424 0.00000 0.00000 -0.00003 -0.00003 1.53421 D45 -2.75208 0.00000 0.00000 -0.00003 -0.00003 -2.75211 D46 -0.57094 0.00000 0.00000 -0.00002 -0.00002 -0.57097 D47 -1.16545 0.00000 0.00000 -0.00005 -0.00005 -1.16549 D48 0.83141 0.00000 0.00000 -0.00005 -0.00005 0.83137 D49 3.01256 0.00000 0.00000 -0.00004 -0.00004 3.01251 D50 -2.95595 0.00000 0.00000 -0.00003 -0.00003 -2.95598 D51 -0.95909 0.00000 0.00000 -0.00003 -0.00003 -0.95912 D52 1.22205 0.00000 0.00000 -0.00003 -0.00003 1.22203 D53 -2.59330 0.00000 0.00000 0.00006 0.00006 -2.59323 D54 2.59329 0.00000 0.00000 -0.00006 -0.00006 2.59323 D55 -0.48082 0.00000 0.00000 0.00006 0.00006 -0.48075 D56 -1.57741 0.00000 0.00000 -0.00006 -0.00006 -1.57747 D57 1.57742 0.00000 0.00000 0.00006 0.00006 1.57747 D58 0.48082 0.00000 0.00000 -0.00007 -0.00007 0.48075 D59 1.92781 0.00000 0.00000 -0.00015 -0.00015 1.92765 D60 -2.24125 0.00000 0.00000 -0.00015 -0.00015 -2.24140 D61 -0.15780 0.00000 0.00000 -0.00015 -0.00015 -0.15795 D62 -1.92782 0.00000 0.00000 0.00016 0.00016 -1.92765 D63 2.24124 0.00000 0.00000 0.00016 0.00016 2.24140 D64 0.15779 0.00000 0.00000 0.00016 0.00016 0.15795 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 -1.76479 0.00000 0.00000 -0.00002 -0.00002 -1.76481 D67 2.00783 0.00000 0.00000 0.00003 0.00003 2.00786 D68 1.76485 0.00000 0.00000 -0.00004 -0.00004 1.76480 D69 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D70 -2.51052 0.00000 0.00000 -0.00001 -0.00001 -2.51052 D71 -2.00784 0.00000 0.00000 -0.00002 -0.00002 -2.00786 D72 2.51055 0.00000 0.00000 -0.00003 -0.00003 2.51052 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -1.90960 0.00000 0.00000 0.00008 0.00008 -1.90952 D75 0.09861 0.00000 0.00000 0.00009 0.00009 0.09869 D76 2.69578 0.00000 0.00000 0.00011 0.00011 2.69589 D77 1.90961 0.00000 0.00000 -0.00009 -0.00009 1.90952 D78 -0.09858 0.00000 0.00000 -0.00011 -0.00011 -0.09869 D79 -2.69581 0.00000 0.00000 -0.00007 -0.00007 -2.69589 D80 -1.27101 0.00000 0.00000 -0.00006 -0.00006 -1.27107 D81 0.45080 0.00000 0.00000 0.00000 0.00000 0.45080 D82 1.27092 0.00000 0.00000 0.00014 0.00014 1.27106 D83 -0.45083 0.00000 0.00000 0.00003 0.00003 -0.45080 D84 1.77475 0.00000 0.00000 -0.00001 -0.00001 1.77474 D85 -2.48966 0.00000 0.00000 -0.00001 -0.00001 -2.48967 D86 -0.41672 0.00000 0.00000 -0.00001 -0.00001 -0.41673 D87 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D88 -2.15976 0.00000 0.00000 0.00005 0.00005 -2.15971 D89 2.08846 0.00000 0.00000 0.00004 0.00004 2.08850 D90 -2.08855 0.00000 0.00000 0.00004 0.00004 -2.08851 D91 2.03492 0.00000 0.00000 0.00006 0.00006 2.03498 D92 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D93 2.15966 0.00000 0.00000 0.00004 0.00004 2.15970 D94 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D95 -2.03503 0.00000 0.00000 0.00005 0.00005 -2.03498 D96 -1.77469 0.00000 0.00000 -0.00005 -0.00005 -1.77474 D97 0.41679 0.00000 0.00000 -0.00006 -0.00006 0.41673 D98 2.48972 0.00000 0.00000 -0.00006 -0.00006 2.48967 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-3.850559D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3117 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R9 R(3,10) 2.3117 -DE/DX = 0.0 ! ! R10 R(3,18) 1.5149 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,12) 1.099 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0982 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4248 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4248 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3897 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R18 R(10,16) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0768 -DE/DX = 0.0 ! ! R20 R(11,17) 1.3929 -DE/DX = 0.0 ! ! R21 R(12,20) 2.3448 -DE/DX = 0.0 ! ! R22 R(12,22) 2.3448 -DE/DX = 0.0 ! ! R23 R(18,19) 1.098 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0948 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2746 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.8173 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.1841 -DE/DX = 0.0 ! ! A5 A(1,2,11) 99.0549 -DE/DX = 0.0 ! ! A6 A(1,2,21) 120.2099 -DE/DX = 0.0 ! ! A7 A(6,2,11) 99.6812 -DE/DX = 0.0 ! ! A8 A(6,2,21) 115.5612 -DE/DX = 0.0 ! ! A9 A(11,2,21) 93.7221 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.1837 -DE/DX = 0.0 ! ! A11 A(4,3,10) 99.0554 -DE/DX = 0.0 ! ! A12 A(4,3,18) 120.2101 -DE/DX = 0.0 ! ! A13 A(7,3,10) 99.6832 -DE/DX = 0.0 ! ! A14 A(7,3,18) 115.5609 -DE/DX = 0.0 ! ! A15 A(10,3,18) 93.7207 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4437 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.8174 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.2747 -DE/DX = 0.0 ! ! A19 A(12,9,13) 109.9881 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.9003 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.9001 -DE/DX = 0.0 ! ! A22 A(13,9,16) 109.8305 -DE/DX = 0.0 ! ! A23 A(13,9,17) 109.8302 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.3518 -DE/DX = 0.0 ! ! A25 A(3,10,11) 106.8269 -DE/DX = 0.0 ! ! A26 A(3,10,14) 88.4729 -DE/DX = 0.0 ! ! A27 A(3,10,16) 106.7943 -DE/DX = 0.0 ! ! A28 A(11,10,14) 126.9732 -DE/DX = 0.0 ! ! A29 A(11,10,16) 108.9839 -DE/DX = 0.0 ! ! A30 A(14,10,16) 114.4752 -DE/DX = 0.0 ! ! A31 A(2,11,10) 106.8262 -DE/DX = 0.0 ! ! A32 A(2,11,15) 88.4713 -DE/DX = 0.0 ! ! A33 A(2,11,17) 106.7933 -DE/DX = 0.0 ! ! A34 A(10,11,15) 126.9738 -DE/DX = 0.0 ! ! A35 A(10,11,17) 108.9849 -DE/DX = 0.0 ! ! A36 A(15,11,17) 114.4757 -DE/DX = 0.0 ! ! A37 A(9,12,20) 104.4233 -DE/DX = 0.0 ! ! A38 A(9,12,22) 104.4252 -DE/DX = 0.0 ! ! A39 A(20,12,22) 60.6367 -DE/DX = 0.0 ! ! A40 A(9,16,10) 106.9126 -DE/DX = 0.0 ! ! A41 A(9,17,11) 106.9124 -DE/DX = 0.0 ! ! A42 A(3,18,19) 107.6445 -DE/DX = 0.0 ! ! A43 A(3,18,20) 109.4631 -DE/DX = 0.0 ! ! A44 A(3,18,21) 112.7239 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6848 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.3046 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6995 -DE/DX = 0.0 ! ! A48 A(12,20,18) 123.4718 -DE/DX = 0.0 ! ! A49 A(2,21,18) 112.7241 -DE/DX = 0.0 ! ! A50 A(2,21,22) 109.464 -DE/DX = 0.0 ! ! A51 A(2,21,23) 107.6439 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6993 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.3044 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6847 -DE/DX = 0.0 ! ! A55 A(12,22,21) 123.4695 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.6877 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 65.1852 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) -34.5362 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.5149 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -100.9876 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) 159.291 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.2384 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.2366 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,11,10) -56.4907 -DE/DX = 0.0 ! ! D12 D(1,2,11,15) 71.8623 -DE/DX = 0.0 ! ! D13 D(1,2,11,17) -172.9957 -DE/DX = 0.0 ! ! D14 D(6,2,11,10) -178.3673 -DE/DX = 0.0 ! ! D15 D(6,2,11,15) -50.0143 -DE/DX = 0.0 ! ! D16 D(6,2,11,17) 65.1277 -DE/DX = 0.0 ! ! D17 D(21,2,11,10) 64.9062 -DE/DX = 0.0 ! ! D18 D(21,2,11,15) -166.7408 -DE/DX = 0.0 ! ! D19 D(21,2,11,17) -51.5988 -DE/DX = 0.0 ! ! D20 D(1,2,21,18) 32.7154 -DE/DX = 0.0 ! ! D21 D(1,2,21,22) 157.6862 -DE/DX = 0.0 ! ! D22 D(1,2,21,23) -87.9022 -DE/DX = 0.0 ! ! D23 D(6,2,21,18) -172.6026 -DE/DX = 0.0 ! ! D24 D(6,2,21,22) -47.6319 -DE/DX = 0.0 ! ! D25 D(6,2,21,23) 66.7798 -DE/DX = 0.0 ! ! D26 D(11,2,21,18) -70.0158 -DE/DX = 0.0 ! ! D27 D(11,2,21,22) 54.955 -DE/DX = 0.0 ! ! D28 D(11,2,21,23) 169.3666 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.6883 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.5161 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) -65.1832 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) 100.989 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) 34.5369 -DE/DX = 0.0 ! ! D34 D(18,3,4,8) -159.2909 -DE/DX = 0.0 ! ! D35 D(4,3,10,11) 56.4898 -DE/DX = 0.0 ! ! D36 D(4,3,10,14) -71.8633 -DE/DX = 0.0 ! ! D37 D(4,3,10,16) 172.9946 -DE/DX = 0.0 ! ! D38 D(7,3,10,11) 178.3667 -DE/DX = 0.0 ! ! D39 D(7,3,10,14) 50.0136 -DE/DX = 0.0 ! ! D40 D(7,3,10,16) -65.1285 -DE/DX = 0.0 ! ! D41 D(18,3,10,11) -64.9071 -DE/DX = 0.0 ! ! D42 D(18,3,10,14) 166.7398 -DE/DX = 0.0 ! ! D43 D(18,3,10,16) 51.5977 -DE/DX = 0.0 ! ! D44 D(4,3,18,19) 87.9056 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -157.6828 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) -32.7126 -DE/DX = 0.0 ! ! D47 D(7,3,18,19) -66.7751 -DE/DX = 0.0 ! ! D48 D(7,3,18,20) 47.6366 -DE/DX = 0.0 ! ! D49 D(7,3,18,21) 172.6067 -DE/DX = 0.0 ! ! D50 D(10,3,18,19) -169.3635 -DE/DX = 0.0 ! ! D51 D(10,3,18,20) -54.9518 -DE/DX = 0.0 ! ! D52 D(10,3,18,21) 70.0184 -DE/DX = 0.0 ! ! D53 D(13,9,12,20) -148.585 -DE/DX = 0.0 ! ! D54 D(13,9,12,22) 148.5848 -DE/DX = 0.0 ! ! D55 D(16,9,12,20) -27.5488 -DE/DX = 0.0 ! ! D56 D(16,9,12,22) -90.379 -DE/DX = 0.0 ! ! D57 D(17,9,12,20) 90.3793 -DE/DX = 0.0 ! ! D58 D(17,9,12,22) 27.5491 -DE/DX = 0.0 ! ! D59 D(12,9,16,10) 110.4552 -DE/DX = 0.0 ! ! D60 D(13,9,16,10) -128.414 -DE/DX = 0.0 ! ! D61 D(17,9,16,10) -9.041 -DE/DX = 0.0 ! ! D62 D(12,9,17,11) -110.4558 -DE/DX = 0.0 ! ! D63 D(13,9,17,11) 128.4136 -DE/DX = 0.0 ! ! D64 D(16,9,17,11) 9.0405 -DE/DX = 0.0 ! ! D65 D(3,10,11,2) 0.0003 -DE/DX = 0.0 ! ! D66 D(3,10,11,15) -101.115 -DE/DX = 0.0 ! ! D67 D(3,10,11,17) 115.0401 -DE/DX = 0.0 ! ! D68 D(14,10,11,2) 101.1182 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0029 -DE/DX = 0.0 ! ! D70 D(14,10,11,17) -143.842 -DE/DX = 0.0 ! ! D71 D(16,10,11,2) -115.0406 -DE/DX = 0.0 ! ! D72 D(16,10,11,15) 143.8441 -DE/DX = 0.0 ! ! D73 D(16,10,11,17) -0.0008 -DE/DX = 0.0 ! ! D74 D(3,10,16,9) -109.4123 -DE/DX = 0.0 ! ! D75 D(11,10,16,9) 5.6497 -DE/DX = 0.0 ! ! D76 D(14,10,16,9) 154.4568 -DE/DX = 0.0 ! ! D77 D(2,11,17,9) 109.4126 -DE/DX = 0.0 ! ! D78 D(10,11,17,9) -5.6484 -DE/DX = 0.0 ! ! D79 D(15,11,17,9) -154.4587 -DE/DX = 0.0 ! ! D80 D(9,12,20,18) -72.8235 -DE/DX = 0.0 ! ! D81 D(22,12,20,18) 25.8288 -DE/DX = 0.0 ! ! D82 D(9,12,22,21) 72.8186 -DE/DX = 0.0 ! ! D83 D(20,12,22,21) -25.8305 -DE/DX = 0.0 ! ! D84 D(3,18,20,12) 101.6857 -DE/DX = 0.0 ! ! D85 D(19,18,20,12) -142.6468 -DE/DX = 0.0 ! ! D86 D(21,18,20,12) -23.8761 -DE/DX = 0.0 ! ! D87 D(3,18,21,2) -0.0021 -DE/DX = 0.0 ! ! D88 D(3,18,21,22) -123.7449 -DE/DX = 0.0 ! ! D89 D(3,18,21,23) 119.6599 -DE/DX = 0.0 ! ! D90 D(19,18,21,2) -119.665 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5923 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -0.003 -DE/DX = 0.0 ! ! D93 D(20,18,21,2) 123.7395 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -0.0033 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5985 -DE/DX = 0.0 ! ! D96 D(2,21,22,12) -101.6822 -DE/DX = 0.0 ! ! D97 D(18,21,22,12) 23.8803 -DE/DX = 0.0 ! ! 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PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 12 minutes 12.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:42:25 2017.