Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7128. 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-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 O -8.58551 0.65358 -3.43351 C -9.89067 0.07855 -3.54248 O -10.12939 -1.12531 -3.54917 C -8.61368 2.05146 -3.47249 O -7.55414 2.70205 -3.36661 C -10.07127 2.58292 -3.72966 H -10.34031 3.41348 -4.34165 C -11.04381 1.19475 -3.69033 H -11.81207 1.13981 -4.42208 C -11.84802 3.4034 -1.68248 H -12.35577 4.08701 -1.03458 H -11.81028 3.81039 -2.67134 C -12.63457 2.25364 -1.75036 H -12.9458 2.15224 -2.76906 H -13.49003 2.42793 -1.13172 C -11.99384 1.02156 -1.70773 H -12.68678 0.1314 -1.47808 C -10.51426 3.17855 -1.63991 H -9.90949 4.19309 -1.23631 C -10.00034 2.0906 -0.84549 H -9.08846 2.14781 -0.28861 C -10.78668 0.94023 -0.91426 H -10.47056 0.06471 -0.38661 Add virtual bond connecting atoms H12 and H7 Dist= 4.27D+00. Add virtual bond connecting atoms H14 and C8 Dist= 4.38D+00. Add virtual bond connecting atoms H14 and H9 Dist= 4.24D+00. Add virtual bond connecting atoms C16 and C8 Dist= 4.17D+00. Add virtual bond connecting atoms C18 and C6 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3987 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2273 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.6117 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2478 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5726 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0662 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.6954 calculate D2E/DX2 analytically ! ! R9 R(6,18) 2.2177 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.2602 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0624 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3201 calculate D2E/DX2 analytically ! ! R13 R(8,16) 2.2053 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.2456 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.3947 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.3532 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.3894 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1512 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4469 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.2482 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4418 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3951 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.413 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 124.9052 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 112.422 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 122.6609 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.1061 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 111.159 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 128.6583 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 126.2277 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 104.5475 calculate D2E/DX2 analytically ! ! A10 A(4,6,18) 96.9968 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.4247 calculate D2E/DX2 analytically ! ! A12 A(7,6,18) 106.3351 calculate D2E/DX2 analytically ! ! A13 A(8,6,18) 94.7881 calculate D2E/DX2 analytically ! ! A14 A(6,7,12) 82.9181 calculate D2E/DX2 analytically ! ! A15 A(2,8,6) 99.135 calculate D2E/DX2 analytically ! ! A16 A(2,8,9) 123.0089 calculate D2E/DX2 analytically ! ! A17 A(2,8,14) 146.7123 calculate D2E/DX2 analytically ! ! A18 A(2,8,16) 99.8672 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 116.1794 calculate D2E/DX2 analytically ! ! A20 A(6,8,14) 98.138 calculate D2E/DX2 analytically ! ! A21 A(6,8,16) 109.4071 calculate D2E/DX2 analytically ! ! A22 A(9,8,16) 107.6759 calculate D2E/DX2 analytically ! ! A23 A(14,8,16) 47.3339 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 106.7699 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 123.6978 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 106.7663 calculate D2E/DX2 analytically ! ! A28 A(12,10,18) 93.2963 calculate D2E/DX2 analytically ! ! A29 A(13,10,18) 114.859 calculate D2E/DX2 analytically ! ! A30 A(7,12,10) 129.727 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 106.7679 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 106.766 calculate D2E/DX2 analytically ! ! A33 A(10,13,16) 118.0004 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 94.5488 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 119.6961 calculate D2E/DX2 analytically ! ! A37 A(8,14,13) 100.2942 calculate D2E/DX2 analytically ! ! A38 A(9,14,13) 126.6335 calculate D2E/DX2 analytically ! ! A39 A(8,16,13) 95.8221 calculate D2E/DX2 analytically ! ! A40 A(8,16,17) 119.9588 calculate D2E/DX2 analytically ! ! A41 A(8,16,22) 97.9332 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 114.4713 calculate D2E/DX2 analytically ! ! A43 A(13,16,22) 116.835 calculate D2E/DX2 analytically ! ! A44 A(17,16,22) 110.4466 calculate D2E/DX2 analytically ! ! A45 A(6,18,10) 102.2317 calculate D2E/DX2 analytically ! ! A46 A(6,18,19) 115.2289 calculate D2E/DX2 analytically ! ! A47 A(6,18,20) 104.2017 calculate D2E/DX2 analytically ! ! A48 A(10,18,19) 110.6501 calculate D2E/DX2 analytically ! ! A49 A(10,18,20) 119.6044 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 105.2159 calculate D2E/DX2 analytically ! ! A51 A(18,20,21) 123.379 calculate D2E/DX2 analytically ! ! A52 A(18,20,22) 113.2109 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 123.3727 calculate D2E/DX2 analytically ! ! A54 A(16,22,20) 116.8041 calculate D2E/DX2 analytically ! ! A55 A(16,22,23) 124.2582 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 118.9377 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.1332 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.3596 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 178.8273 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -4.0855 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) 3.0676 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 132.66 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,14) -117.3397 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,16) -108.6214 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,6) -175.7377 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -46.1453 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,14) 63.855 calculate D2E/DX2 analytically ! ! D12 D(3,2,8,16) 72.5732 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -141.2012 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 5.8001 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,18) 102.619 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 35.5715 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) -177.4272 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,18) -80.6083 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,12) -140.1041 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,12) 77.5827 calculate D2E/DX2 analytically ! ! D21 D(18,6,7,12) -28.2599 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,2) -4.961 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,9) -138.8999 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,14) 146.4734 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,16) 98.9651 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,2) 144.4091 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) 10.4703 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,14) -64.1564 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,16) -111.6647 calculate D2E/DX2 analytically ! ! D30 D(18,6,8,2) -103.4735 calculate D2E/DX2 analytically ! ! D31 D(18,6,8,9) 122.5876 calculate D2E/DX2 analytically ! ! D32 D(18,6,8,14) 47.9609 calculate D2E/DX2 analytically ! ! D33 D(18,6,8,16) 0.4526 calculate D2E/DX2 analytically ! ! D34 D(4,6,18,10) -168.0473 calculate D2E/DX2 analytically ! ! D35 D(4,6,18,19) 71.8832 calculate D2E/DX2 analytically ! ! D36 D(4,6,18,20) -42.8579 calculate D2E/DX2 analytically ! ! D37 D(7,6,18,10) 60.9232 calculate D2E/DX2 analytically ! ! D38 D(7,6,18,19) -59.1462 calculate D2E/DX2 analytically ! ! D39 D(7,6,18,20) -173.8874 calculate D2E/DX2 analytically ! ! D40 D(8,6,18,10) -62.7259 calculate D2E/DX2 analytically ! ! D41 D(8,6,18,19) 177.2047 calculate D2E/DX2 analytically ! ! D42 D(8,6,18,20) 62.4635 calculate D2E/DX2 analytically ! ! D43 D(6,7,12,10) 14.4532 calculate D2E/DX2 analytically ! ! D44 D(2,8,14,13) 45.3943 calculate D2E/DX2 analytically ! ! D45 D(6,8,14,13) -75.2697 calculate D2E/DX2 analytically ! ! D46 D(16,8,14,13) 33.6767 calculate D2E/DX2 analytically ! ! D47 D(2,8,16,13) 161.5134 calculate D2E/DX2 analytically ! ! D48 D(2,8,16,17) -75.8456 calculate D2E/DX2 analytically ! ! D49 D(2,8,16,22) 43.326 calculate D2E/DX2 analytically ! ! D50 D(6,8,16,13) 58.091 calculate D2E/DX2 analytically ! ! D51 D(6,8,16,17) -179.2681 calculate D2E/DX2 analytically ! ! D52 D(6,8,16,22) -60.0964 calculate D2E/DX2 analytically ! ! D53 D(9,8,16,13) -69.0089 calculate D2E/DX2 analytically ! ! D54 D(9,8,16,17) 53.632 calculate D2E/DX2 analytically ! ! D55 D(9,8,16,22) 172.8037 calculate D2E/DX2 analytically ! ! D56 D(14,8,16,13) -24.9827 calculate D2E/DX2 analytically ! ! D57 D(14,8,16,17) 97.6582 calculate D2E/DX2 analytically ! ! D58 D(14,8,16,22) -143.1702 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,7) 154.6468 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,7) -90.1307 calculate D2E/DX2 analytically ! ! D61 D(18,10,12,7) 27.0714 calculate D2E/DX2 analytically ! ! D62 D(11,10,13,14) 116.9692 calculate D2E/DX2 analytically ! ! D63 D(11,10,13,15) -0.0549 calculate D2E/DX2 analytically ! ! D64 D(11,10,13,16) -138.3152 calculate D2E/DX2 analytically ! ! D65 D(12,10,13,14) -0.0561 calculate D2E/DX2 analytically ! ! D66 D(12,10,13,15) -117.0802 calculate D2E/DX2 analytically ! ! D67 D(12,10,13,16) 104.6595 calculate D2E/DX2 analytically ! ! D68 D(18,10,13,14) -101.9307 calculate D2E/DX2 analytically ! ! D69 D(18,10,13,15) 141.0452 calculate D2E/DX2 analytically ! ! D70 D(18,10,13,16) 2.7849 calculate D2E/DX2 analytically ! ! D71 D(11,10,18,6) -152.2276 calculate D2E/DX2 analytically ! ! D72 D(11,10,18,19) -29.0125 calculate D2E/DX2 analytically ! ! D73 D(11,10,18,20) 93.4482 calculate D2E/DX2 analytically ! ! D74 D(12,10,18,6) -36.1413 calculate D2E/DX2 analytically ! ! D75 D(12,10,18,19) 87.0738 calculate D2E/DX2 analytically ! ! D76 D(12,10,18,20) -150.4655 calculate D2E/DX2 analytically ! ! D77 D(13,10,18,6) 74.0489 calculate D2E/DX2 analytically ! ! D78 D(13,10,18,19) -162.736 calculate D2E/DX2 analytically ! ! D79 D(13,10,18,20) -40.2753 calculate D2E/DX2 analytically ! ! D80 D(10,13,14,8) 80.5711 calculate D2E/DX2 analytically ! ! D81 D(10,13,14,9) 86.3162 calculate D2E/DX2 analytically ! ! D82 D(15,13,14,8) -164.2101 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,9) -158.465 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,8) -40.4829 calculate D2E/DX2 analytically ! ! D85 D(16,13,14,9) -34.7379 calculate D2E/DX2 analytically ! ! D86 D(10,13,16,8) -69.2252 calculate D2E/DX2 analytically ! ! D87 D(10,13,16,17) 164.054 calculate D2E/DX2 analytically ! ! D88 D(10,13,16,22) 32.7251 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,8) 42.4951 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,17) -84.2256 calculate D2E/DX2 analytically ! ! D91 D(14,13,16,22) 144.4454 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,8) 157.9827 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,17) 31.2619 calculate D2E/DX2 analytically ! ! D94 D(15,13,16,22) -100.067 calculate D2E/DX2 analytically ! ! D95 D(8,16,22,20) 68.3956 calculate D2E/DX2 analytically ! ! D96 D(8,16,22,23) -111.6966 calculate D2E/DX2 analytically ! ! D97 D(13,16,22,20) -32.2819 calculate D2E/DX2 analytically ! ! D98 D(13,16,22,23) 147.626 calculate D2E/DX2 analytically ! ! D99 D(17,16,22,20) -165.4433 calculate D2E/DX2 analytically ! ! D100 D(17,16,22,23) 14.4645 calculate D2E/DX2 analytically ! ! D101 D(6,18,20,21) 104.2727 calculate D2E/DX2 analytically ! ! D102 D(6,18,20,22) -73.5691 calculate D2E/DX2 analytically ! ! D103 D(10,18,20,21) -142.4521 calculate D2E/DX2 analytically ! ! D104 D(10,18,20,22) 39.7061 calculate D2E/DX2 analytically ! ! D105 D(19,18,20,21) -17.3605 calculate D2E/DX2 analytically ! ! D106 D(19,18,20,22) 164.7977 calculate D2E/DX2 analytically ! ! D107 D(18,20,22,16) -2.2451 calculate D2E/DX2 analytically ! ! D108 D(18,20,22,23) 177.8419 calculate D2E/DX2 analytically ! ! D109 D(21,20,22,16) 179.913 calculate D2E/DX2 analytically ! ! D110 D(21,20,22,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.585513 0.653580 -3.433513 2 6 0 -9.890669 0.078552 -3.542478 3 8 0 -10.129385 -1.125307 -3.549173 4 6 0 -8.613676 2.051464 -3.472492 5 8 0 -7.554143 2.702048 -3.366607 6 6 0 -10.071273 2.582916 -3.729661 7 1 0 -10.340306 3.413478 -4.341651 8 6 0 -11.043814 1.194751 -3.690333 9 1 0 -11.812074 1.139807 -4.422080 10 6 0 -11.848017 3.403405 -1.682476 11 1 0 -12.355772 4.087005 -1.034576 12 1 0 -11.810275 3.810386 -2.671335 13 6 0 -12.634568 2.253642 -1.750356 14 1 0 -12.945798 2.152243 -2.769058 15 1 0 -13.490029 2.427926 -1.131720 16 6 0 -11.993842 1.021557 -1.707731 17 1 0 -12.686777 0.131399 -1.478080 18 6 0 -10.514259 3.178555 -1.639915 19 1 0 -9.909492 4.193091 -1.236306 20 6 0 -10.000336 2.090598 -0.845487 21 1 0 -9.088464 2.147812 -0.288606 22 6 0 -10.786683 0.940233 -0.914261 23 1 0 -10.470557 0.064706 -0.386609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430371 0.000000 3 O 2.358253 1.227317 0.000000 4 C 1.398711 2.351167 3.520671 0.000000 5 O 2.294433 3.517530 4.616693 1.247831 0.000000 6 C 2.453064 2.517835 3.713068 1.572630 2.545967 7 H 3.394267 3.458697 4.612275 2.364692 3.036370 8 C 2.530230 1.611677 2.497754 2.585920 3.815042 9 H 3.409454 2.364690 2.953667 3.458697 4.656672 10 C 4.612114 4.283161 5.191097 3.936098 4.665357 11 H 5.635438 5.332355 6.200661 4.908172 5.514719 12 H 4.576617 4.286066 5.287443 3.735493 4.452693 13 C 4.667768 3.933408 4.574821 4.378835 5.350145 14 H 4.658280 3.772557 4.391252 4.390017 5.452457 15 H 5.700950 4.928155 5.455591 5.422154 6.348591 16 C 3.838024 2.945996 3.387644 3.949761 5.028603 17 H 4.573484 3.476026 3.522640 4.924884 6.043071 18 C 3.648637 3.690343 4.724047 2.870695 3.459887 19 H 4.371359 4.716802 5.803712 3.356522 3.508428 20 C 3.280948 3.366618 4.203406 2.970777 3.565639 21 H 3.517972 3.938661 4.735834 3.220534 3.483592 22 C 3.357670 2.907381 3.411930 3.535724 4.423496 23 H 3.630948 3.208733 3.396224 4.113136 4.933704 6 7 8 9 10 6 C 0.000000 7 H 1.066182 0.000000 8 C 1.695401 2.417000 0.000000 9 H 2.364824 2.709640 1.062401 0.000000 10 C 2.832134 3.056878 3.091340 3.553954 0.000000 11 H 3.839883 3.930965 4.139978 4.522916 1.070000 12 H 2.377154 2.260155 2.909874 3.193290 1.070000 13 C 3.255234 3.650159 2.723097 3.009191 1.394712 14 H 3.061230 3.294290 2.320147 2.245626 1.987759 15 H 4.296651 4.603882 3.748492 3.911682 1.987735 16 C 3.197235 3.923392 2.205280 2.722997 2.386441 17 H 4.233251 4.947526 2.953660 3.232511 3.383979 18 C 2.217670 2.717504 2.901744 3.685276 1.353248 19 H 2.972483 3.230567 4.037199 4.805363 2.140223 20 C 2.926750 3.753499 3.159831 4.120487 2.416183 21 H 3.605008 4.426758 4.037754 5.051705 3.336843 22 C 3.337169 4.250082 2.799548 3.660062 2.789946 23 H 4.204379 5.183975 3.538391 4.386403 3.837132 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 1.987785 1.987740 0.000000 14 H 2.664557 2.012063 1.070000 0.000000 15 H 2.012093 2.665179 1.070000 1.747303 0.000000 16 C 3.159289 2.956315 1.389382 1.819639 2.132661 17 H 3.994131 3.965736 2.140275 2.411955 2.457482 18 C 2.140768 1.772765 2.315894 2.870655 3.110773 19 H 2.456875 2.412208 3.384043 3.966553 3.993368 20 C 3.093457 3.093101 2.790080 3.518475 3.517624 21 H 3.871982 3.981181 3.837025 4.586031 4.490332 22 C 3.518336 3.517503 2.416356 3.093706 3.093315 23 H 4.489186 4.587476 3.366629 4.020036 3.906048 16 17 18 19 20 16 C 0.000000 17 H 1.151208 0.000000 18 C 2.616563 3.745822 0.000000 19 H 3.824315 4.926369 1.248170 0.000000 20 C 2.420822 3.384612 1.441833 2.140437 0.000000 21 H 3.423972 4.292857 2.218413 2.399039 1.070000 22 C 1.446873 2.140668 2.368728 3.384414 1.395138 23 H 2.231888 2.471312 3.356894 4.252099 2.129769 21 22 23 21 H 0.000000 22 C 2.175692 0.000000 23 H 2.501822 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.148167 0.154382 0.295829 2 6 0 -1.393025 1.270035 -0.184837 3 8 0 -1.637122 2.445504 0.070107 4 6 0 -1.651449 -1.066848 -0.171353 5 8 0 -2.190353 -2.136646 0.178215 6 6 0 -0.462793 -0.848573 -1.177643 7 1 0 -0.277010 -1.410097 -2.064728 8 6 0 -0.177398 0.822288 -1.143628 9 1 0 0.021009 1.283060 -2.080121 10 6 0 2.272528 -0.929951 -0.447996 11 1 0 3.245899 -1.355932 -0.321552 12 1 0 1.874045 -1.225958 -1.395884 13 6 0 2.442015 0.453552 -0.497126 14 1 0 2.119488 0.769809 -1.467105 15 1 0 3.490327 0.640036 -0.391452 16 6 0 1.529365 1.247209 0.186658 17 1 0 1.872388 2.333525 0.352582 18 6 0 1.177403 -1.345214 0.229896 19 1 0 1.275697 -2.553453 0.527260 20 6 0 0.804647 -0.683041 1.455238 21 1 0 0.404561 -1.197174 2.304061 22 6 0 0.973300 0.700976 1.405617 23 1 0 0.691182 1.287687 2.254781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997390 0.8423583 0.6379275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5268553831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.161647887239 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.79D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.73D-04 Max=9.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.44D-04 Max=1.79D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.89D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.37D-06 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.90D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.17D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.38D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.18D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54848 -1.48072 -1.42336 -1.35889 -1.22350 Alpha occ. eigenvalues -- -1.19032 -1.13976 -0.95832 -0.88673 -0.86970 Alpha occ. eigenvalues -- -0.83842 -0.78707 -0.67536 -0.66309 -0.64801 Alpha occ. eigenvalues -- -0.64445 -0.62141 -0.62077 -0.57234 -0.56526 Alpha occ. eigenvalues -- -0.55514 -0.53803 -0.53669 -0.51269 -0.50795 Alpha occ. eigenvalues -- -0.49039 -0.45504 -0.44840 -0.44270 -0.43101 Alpha occ. eigenvalues -- -0.42321 -0.41008 -0.34941 -0.34301 Alpha virt. eigenvalues -- -0.03745 -0.02258 0.01908 0.04640 0.05433 Alpha virt. eigenvalues -- 0.05652 0.08094 0.09363 0.10143 0.11042 Alpha virt. eigenvalues -- 0.11156 0.12208 0.13356 0.13630 0.14342 Alpha virt. eigenvalues -- 0.15070 0.15216 0.15642 0.16095 0.16336 Alpha virt. eigenvalues -- 0.16812 0.17536 0.18150 0.18462 0.19353 Alpha virt. eigenvalues -- 0.20202 0.22376 0.23110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.237537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.685447 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.264903 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.673416 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.280538 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211249 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829114 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.199980 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842573 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.884797 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908011 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.165662 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909936 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.893244 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.022137 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863757 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.071970 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.880447 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.154704 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.845285 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.167014 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854022 Mulliken charges: 1 1 O -0.237537 2 C 0.314553 3 O -0.264903 4 C 0.326584 5 O -0.280538 6 C -0.211249 7 H 0.170886 8 C -0.199980 9 H 0.157427 10 C -0.154256 11 H 0.115203 12 H 0.091989 13 C -0.165662 14 H 0.090064 15 H 0.106756 16 C -0.022137 17 H 0.136243 18 C -0.071970 19 H 0.119553 20 C -0.154704 21 H 0.154715 22 C -0.167014 23 H 0.145978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.237537 2 C 0.314553 3 O -0.264903 4 C 0.326584 5 O -0.280538 6 C -0.040363 8 C -0.042553 10 C 0.052936 13 C 0.031158 16 C 0.114106 18 C 0.047583 20 C 0.000011 22 C -0.021036 APT charges: 1 1 O -0.237537 2 C 0.314553 3 O -0.264903 4 C 0.326584 5 O -0.280538 6 C -0.211249 7 H 0.170886 8 C -0.199980 9 H 0.157427 10 C -0.154256 11 H 0.115203 12 H 0.091989 13 C -0.165662 14 H 0.090064 15 H 0.106756 16 C -0.022137 17 H 0.136243 18 C -0.071970 19 H 0.119553 20 C -0.154704 21 H 0.154715 22 C -0.167014 23 H 0.145978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.237537 2 C 0.314553 3 O -0.264903 4 C 0.326584 5 O -0.280538 6 C -0.040363 8 C -0.042553 10 C 0.052936 13 C 0.031158 16 C 0.114106 18 C 0.047583 20 C 0.000011 22 C -0.021036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5424 Y= -0.2660 Z= -1.8956 Tot= 5.8636 N-N= 4.645268553831D+02 E-N=-8.315455819225D+02 KE=-4.686543841347D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.771 9.295 113.685 13.351 -0.838 75.654 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 8 -0.025912899 -0.010392237 0.002342959 2 6 -0.054280193 0.054228189 -0.014476918 3 8 0.029138735 0.021740239 0.003763687 4 6 -0.035405298 0.041750177 -0.021383300 5 8 -0.047039069 -0.040955983 -0.002047308 6 6 -0.015834834 -0.120055829 0.086316968 7 1 0.001187376 0.007907168 -0.002366207 8 6 0.133823484 0.044029647 0.050897288 9 1 -0.011613351 -0.006043370 -0.005395849 10 6 -0.047508230 0.085123711 -0.022660867 11 1 -0.001996019 0.036153817 0.032042514 12 1 -0.023262501 0.043221581 -0.052074741 13 6 -0.093422528 -0.025347299 -0.022558393 14 1 -0.042865943 0.007822005 -0.051255492 15 1 -0.037521331 -0.010862848 0.028102610 16 6 0.066203079 -0.114796685 0.024383634 17 1 0.016116262 0.010988656 -0.025234357 18 6 0.211926156 0.035708390 0.050337388 19 1 -0.019862199 -0.043478936 -0.038055083 20 6 -0.038601766 -0.036055577 -0.026460527 21 1 0.016126682 0.001766083 0.006577171 22 6 0.019770380 0.037897202 -0.006225785 23 1 0.000834007 -0.020348102 0.005430606 ------------------------------------------------------------------- Cartesian Forces: Max 0.211926156 RMS 0.049973714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.127937066 RMS 0.023308257 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 --- -0.05954 -0.00870 -0.00166 0.00142 0.00326 Eigenvalues --- 0.00409 0.00562 0.00802 0.01046 0.01104 Eigenvalues --- 0.01429 0.01571 0.01754 0.01942 0.02164 Eigenvalues --- 0.02424 0.02448 0.02651 0.02789 0.02884 Eigenvalues --- 0.02964 0.03052 0.03279 0.03322 0.03523 Eigenvalues --- 0.03908 0.04413 0.04880 0.05554 0.05660 Eigenvalues --- 0.06168 0.07525 0.08051 0.08787 0.10175 Eigenvalues --- 0.10559 0.10948 0.11099 0.13561 0.14866 Eigenvalues --- 0.18792 0.19139 0.20524 0.23888 0.28394 Eigenvalues --- 0.29579 0.29888 0.33479 0.36927 0.37654 Eigenvalues --- 0.38757 0.39624 0.41288 0.41856 0.42380 Eigenvalues --- 0.43581 0.43822 0.48632 0.56252 0.67375 Eigenvalues --- 0.76405 1.00230 1.09489 Eigenvectors required to have negative eigenvalues: R9 R13 R8 D19 D10 1 0.50467 0.49507 -0.37376 0.13808 0.10910 D13 A17 D6 D91 A45 1 -0.10373 -0.10348 0.10228 -0.10056 -0.09993 RFO step: Lambda0=6.518551767D-04 Lambda=-1.93826914D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04035355 RMS(Int)= 0.00184907 Iteration 2 RMS(Cart)= 0.00128519 RMS(Int)= 0.00083664 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00083663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.06294 0.00000 -0.02654 -0.02603 2.67698 R2 2.64318 -0.04121 0.00000 -0.01023 -0.00949 2.63369 R3 2.31929 -0.02701 0.00000 -0.00394 -0.00394 2.31535 R4 3.04563 -0.06846 0.00000 -0.07773 -0.07809 2.96754 R5 2.35806 -0.06147 0.00000 -0.01802 -0.01802 2.34004 R6 2.97184 -0.07529 0.00000 -0.04926 -0.04931 2.92253 R7 2.01479 0.02248 0.00000 0.01485 0.01488 2.02967 R8 3.20384 -0.05971 0.00000 -0.14128 -0.14230 3.06154 R9 4.19079 -0.04542 0.00000 -0.12286 -0.12283 4.06796 R10 4.27107 -0.00476 0.00000 0.00265 0.00323 4.27430 R11 2.00765 0.01434 0.00000 0.01314 0.01385 2.02150 R12 4.38444 0.03171 0.00000 0.04813 0.04836 4.43280 R13 4.16737 -0.02803 0.00000 0.02732 0.02644 4.19382 R14 4.24362 -0.00237 0.00000 -0.00405 -0.00551 4.23810 R15 2.02201 0.04345 0.00000 0.02214 0.02214 2.04415 R16 2.02201 0.04911 0.00000 0.02671 0.02694 2.04895 R17 2.63562 0.11110 0.00000 0.05271 0.05365 2.68928 R18 2.55727 0.12794 0.00000 0.06223 0.06271 2.61997 R19 2.02201 0.02746 0.00000 0.01895 0.02042 2.04242 R20 2.02201 0.04448 0.00000 0.02334 0.02334 2.04535 R21 2.62555 0.09162 0.00000 0.04431 0.04496 2.67051 R22 2.17547 -0.02323 0.00000 -0.02115 -0.02115 2.15432 R23 2.73419 0.01378 0.00000 -0.01148 -0.01183 2.72236 R24 2.35870 -0.05727 0.00000 -0.06528 -0.06528 2.29342 R25 2.72467 0.01147 0.00000 0.00028 0.00009 2.72476 R26 2.02201 0.01726 0.00000 0.01271 0.01271 2.03472 R27 2.63643 0.00290 0.00000 -0.01134 -0.01199 2.62444 R28 2.02201 0.01957 0.00000 0.01384 0.01384 2.03585 A1 1.96198 -0.02216 0.00000 -0.02798 -0.02800 1.93398 A2 2.18001 -0.03818 0.00000 -0.03687 -0.03631 2.14370 A3 1.96213 0.01899 0.00000 -0.00286 -0.00393 1.95820 A4 2.14084 0.01915 0.00000 0.03970 0.04022 2.18106 A5 2.09625 -0.01966 0.00000 -0.01366 -0.01340 2.08285 A6 1.94009 0.01380 0.00000 0.00011 -0.00042 1.93967 A7 2.24551 0.00594 0.00000 0.01373 0.01397 2.25949 A8 2.20309 -0.00450 0.00000 -0.00817 -0.00842 2.19467 A9 1.82470 -0.00215 0.00000 0.00500 0.00464 1.82934 A10 1.69291 -0.01965 0.00000 -0.00125 -0.00013 1.69279 A11 2.10181 0.00294 0.00000 -0.01113 -0.01091 2.09090 A12 1.85590 0.00085 0.00000 -0.00954 -0.01036 1.84554 A13 1.65436 0.02783 0.00000 0.04252 0.04221 1.69658 A14 1.44719 0.02651 0.00000 0.01405 0.01352 1.46071 A15 1.73023 -0.00778 0.00000 0.02734 0.02915 1.75938 A16 2.14691 0.00341 0.00000 -0.00440 -0.00738 2.13953 A17 2.56061 0.00581 0.00000 -0.05549 -0.05809 2.50253 A18 1.74301 -0.01584 0.00000 -0.05316 -0.05255 1.69047 A19 2.02771 0.00493 0.00000 0.01795 0.01762 2.04533 A20 1.71283 0.01394 0.00000 0.04369 0.04433 1.75717 A21 1.90951 0.01179 0.00000 -0.00105 -0.00113 1.90839 A22 1.87930 0.00223 0.00000 0.00407 0.00369 1.88299 A23 0.82613 0.02308 0.00000 0.00859 0.00893 0.83506 A24 1.91063 -0.00765 0.00000 -0.01275 -0.01252 1.89811 A25 1.86349 0.02929 0.00000 0.02299 0.02319 1.88668 A26 2.15893 -0.00205 0.00000 -0.01310 -0.01309 2.14584 A27 1.86342 -0.00182 0.00000 0.00429 0.00381 1.86723 A28 1.62833 0.01482 0.00000 0.01759 0.01785 1.64618 A29 2.00467 -0.03463 0.00000 -0.01866 -0.01886 1.98581 A30 2.26416 -0.03699 0.00000 -0.05945 -0.05893 2.20523 A31 1.86345 -0.00461 0.00000 -0.00866 -0.00827 1.85518 A32 1.86342 0.01408 0.00000 0.01920 0.01976 1.88318 A33 2.05950 -0.01657 0.00000 -0.01468 -0.01506 2.04444 A34 1.91063 0.00290 0.00000 0.00211 0.00204 1.91267 A35 1.65019 0.00180 0.00000 0.01085 0.01070 1.66089 A36 2.08909 0.00100 0.00000 -0.00985 -0.01017 2.07892 A37 1.75046 -0.01376 0.00000 -0.02318 -0.02428 1.72618 A38 2.21017 -0.01234 0.00000 -0.01828 -0.01998 2.19019 A39 1.67241 -0.00436 0.00000 -0.01624 -0.01652 1.65589 A40 2.09368 0.00140 0.00000 0.00238 0.00308 2.09675 A41 1.70926 -0.01315 0.00000 -0.01250 -0.01296 1.69630 A42 1.99790 -0.00809 0.00000 -0.00617 -0.00661 1.99129 A43 2.03916 0.01372 0.00000 0.01438 0.01480 2.05396 A44 1.92766 0.00887 0.00000 0.01431 0.01410 1.94176 A45 1.78428 -0.01355 0.00000 0.01279 0.01168 1.79596 A46 2.01112 0.00755 0.00000 -0.00802 -0.00809 2.00303 A47 1.81866 -0.01640 0.00000 -0.02544 -0.02445 1.79421 A48 1.93121 -0.00467 0.00000 -0.00022 0.00014 1.93135 A49 2.08749 0.01291 0.00000 0.00517 0.00558 2.09307 A50 1.83636 0.01367 0.00000 0.01288 0.01223 1.84859 A51 2.15337 -0.00947 0.00000 -0.00913 -0.00910 2.14427 A52 1.97590 0.01574 0.00000 0.01235 0.01222 1.98812 A53 2.15326 -0.00664 0.00000 -0.00367 -0.00366 2.14960 A54 2.03862 0.01481 0.00000 0.00265 0.00246 2.04108 A55 2.16871 -0.01499 0.00000 -0.01064 -0.01056 2.15815 A56 2.07585 0.00020 0.00000 0.00800 0.00807 2.08392 D1 3.12646 -0.00850 0.00000 -0.00970 -0.00842 3.11804 D2 0.00628 -0.00668 0.00000 -0.00856 -0.00808 -0.00180 D3 3.12113 0.00694 0.00000 0.01316 0.01288 3.13401 D4 -0.07131 0.00864 0.00000 0.01701 0.01632 -0.05498 D5 0.05354 0.00111 0.00000 -0.00102 -0.00106 0.05249 D6 2.31535 0.00301 0.00000 0.04762 0.04763 2.36298 D7 -2.04796 -0.02023 0.00000 -0.08448 -0.08063 -2.12860 D8 -1.89580 -0.00540 0.00000 0.00609 0.00647 -1.88934 D9 -3.06720 0.00371 0.00000 0.00116 0.00039 -3.06681 D10 -0.80539 0.00560 0.00000 0.04980 0.04908 -0.75631 D11 1.11448 -0.01764 0.00000 -0.08230 -0.07919 1.03529 D12 1.26664 -0.00281 0.00000 0.00827 0.00791 1.27456 D13 -2.46443 -0.00198 0.00000 0.01122 0.01152 -2.45291 D14 0.10123 -0.00698 0.00000 -0.01573 -0.01541 0.08582 D15 1.79104 0.01634 0.00000 0.02912 0.02947 1.82050 D16 0.62084 -0.00101 0.00000 0.01443 0.01432 0.63516 D17 -3.09669 -0.00601 0.00000 -0.01252 -0.01261 -3.10930 D18 -1.40688 0.01731 0.00000 0.03233 0.03227 -1.37461 D19 -2.44528 0.00491 0.00000 -0.02625 -0.02829 -2.47357 D20 1.35407 0.01262 0.00000 -0.00024 -0.00232 1.35175 D21 -0.49323 -0.02420 0.00000 -0.04161 -0.04272 -0.53595 D22 -0.08659 0.00398 0.00000 0.00886 0.00870 -0.07789 D23 -2.42426 0.00257 0.00000 -0.02077 -0.02023 -2.44449 D24 2.55644 0.01454 0.00000 -0.01389 -0.01332 2.54312 D25 1.72727 -0.01343 0.00000 -0.03835 -0.03728 1.68999 D26 2.52041 -0.00355 0.00000 -0.01539 -0.01568 2.50473 D27 0.18274 -0.00496 0.00000 -0.04501 -0.04461 0.13813 D28 -1.11974 0.00700 0.00000 -0.03814 -0.03771 -1.15745 D29 -1.94892 -0.02096 0.00000 -0.06259 -0.06166 -2.01058 D30 -1.80595 0.01703 0.00000 -0.00215 -0.00374 -1.80969 D31 2.13956 0.01563 0.00000 -0.03178 -0.03267 2.10689 D32 0.83708 0.02759 0.00000 -0.02490 -0.02576 0.81131 D33 0.00790 -0.00037 0.00000 -0.04936 -0.04972 -0.04182 D34 -2.93298 -0.02062 0.00000 0.01846 0.01854 -2.91444 D35 1.25460 -0.00977 0.00000 0.01435 0.01484 1.26944 D36 -0.74801 -0.01966 0.00000 0.01889 0.01924 -0.72878 D37 1.06331 -0.00619 0.00000 0.03224 0.03224 1.09555 D38 -1.03230 0.00465 0.00000 0.02813 0.02854 -1.00375 D39 -3.03491 -0.00524 0.00000 0.03267 0.03294 -3.00197 D40 -1.09477 -0.02098 0.00000 0.02977 0.02986 -1.06491 D41 3.09281 -0.01014 0.00000 0.02567 0.02617 3.11897 D42 1.09019 -0.02003 0.00000 0.03021 0.03056 1.12076 D43 0.25226 -0.00063 0.00000 0.05397 0.05326 0.30552 D44 0.79228 0.01786 0.00000 0.13568 0.13182 0.92410 D45 -1.31370 0.00220 0.00000 0.05620 0.05612 -1.25758 D46 0.58777 0.00164 0.00000 0.01291 0.01336 0.60113 D47 2.81894 0.01541 0.00000 0.06925 0.07122 2.89017 D48 -1.32376 0.00268 0.00000 0.05049 0.05217 -1.27158 D49 0.75618 0.00474 0.00000 0.06031 0.06171 0.81789 D50 1.01388 0.02720 0.00000 0.06112 0.06073 1.07461 D51 -3.12882 0.01446 0.00000 0.04237 0.04168 -3.08714 D52 -1.04888 0.01653 0.00000 0.05219 0.05121 -0.99767 D53 -1.20443 0.01164 0.00000 0.03657 0.03676 -1.16767 D54 0.93606 -0.00110 0.00000 0.01782 0.01771 0.95377 D55 3.01599 0.00097 0.00000 0.02764 0.02724 3.04323 D56 -0.43603 0.00783 0.00000 -0.00672 -0.00724 -0.44327 D57 1.70446 -0.00491 0.00000 -0.02548 -0.02629 1.67817 D58 -2.49879 -0.00284 0.00000 -0.01566 -0.01676 -2.51555 D59 2.69910 -0.00837 0.00000 -0.05717 -0.05602 2.64308 D60 -1.57308 0.02119 0.00000 -0.03430 -0.03312 -1.60620 D61 0.47249 -0.01071 0.00000 -0.04679 -0.04576 0.42673 D62 2.04150 0.01108 0.00000 -0.00465 -0.00411 2.03739 D63 -0.00096 0.00307 0.00000 -0.01227 -0.01208 -0.01303 D64 -2.41406 0.00289 0.00000 -0.00349 -0.00293 -2.41699 D65 -0.00098 0.00639 0.00000 -0.00335 -0.00309 -0.00407 D66 -2.04344 -0.00161 0.00000 -0.01097 -0.01106 -2.05450 D67 1.82665 -0.00179 0.00000 -0.00219 -0.00192 1.82473 D68 -1.77903 0.00401 0.00000 -0.01875 -0.01829 -1.79732 D69 2.46170 -0.00400 0.00000 -0.02637 -0.02626 2.43544 D70 0.04861 -0.00417 0.00000 -0.01759 -0.01712 0.03148 D71 -2.65687 -0.00938 0.00000 -0.00486 -0.00407 -2.66094 D72 -0.50636 -0.01085 0.00000 -0.00687 -0.00663 -0.51300 D73 1.63098 0.01454 0.00000 0.01520 0.01539 1.64637 D74 -0.63078 -0.00843 0.00000 -0.01254 -0.01137 -0.64216 D75 1.51973 -0.00990 0.00000 -0.01455 -0.01394 1.50579 D76 -2.62612 0.01549 0.00000 0.00753 0.00809 -2.61803 D77 1.29240 -0.01088 0.00000 -0.00297 -0.00256 1.28983 D78 -2.84028 -0.01234 0.00000 -0.00498 -0.00513 -2.84540 D79 -0.70294 0.01304 0.00000 0.01710 0.01689 -0.68604 D80 1.40623 -0.00329 0.00000 -0.02912 -0.03005 1.37619 D81 1.50650 -0.00458 0.00000 -0.05825 -0.05949 1.44701 D82 -2.86601 0.01221 0.00000 -0.01017 -0.01028 -2.87629 D83 -2.76574 0.01092 0.00000 -0.03930 -0.03973 -2.80546 D84 -0.70656 0.01515 0.00000 -0.01523 -0.01576 -0.72232 D85 -0.60629 0.01386 0.00000 -0.04436 -0.04521 -0.65150 D86 -1.20821 0.00765 0.00000 0.03069 0.03156 -1.17665 D87 2.86328 0.01256 0.00000 0.04119 0.04129 2.90457 D88 0.57116 -0.00680 0.00000 0.01072 0.01070 0.58186 D89 0.74168 -0.00159 0.00000 0.02273 0.02381 0.76549 D90 -1.47001 0.00332 0.00000 0.03323 0.03354 -1.43648 D91 2.52105 -0.01603 0.00000 0.00276 0.00295 2.52400 D92 2.75732 0.00347 0.00000 0.02900 0.02968 2.78700 D93 0.54562 0.00838 0.00000 0.03950 0.03941 0.58503 D94 -1.74650 -0.01097 0.00000 0.00903 0.00882 -1.73768 D95 1.19373 -0.01674 0.00000 -0.02561 -0.02644 1.16729 D96 -1.94947 -0.00399 0.00000 -0.01600 -0.01652 -1.96599 D97 -0.56343 -0.00788 0.00000 -0.00365 -0.00374 -0.56716 D98 2.57656 0.00486 0.00000 0.00597 0.00618 2.58274 D99 -2.88753 -0.01858 0.00000 -0.02354 -0.02400 -2.91153 D100 0.25245 -0.00583 0.00000 -0.01392 -0.01407 0.23838 D101 1.81990 0.01323 0.00000 -0.00613 -0.00586 1.81404 D102 -1.28402 0.02426 0.00000 0.00698 0.00751 -1.27651 D103 -2.48626 -0.00908 0.00000 -0.00580 -0.00608 -2.49234 D104 0.69300 0.00194 0.00000 0.00730 0.00729 0.70029 D105 -0.30300 0.00610 0.00000 0.00909 0.00932 -0.29368 D106 2.87626 0.01712 0.00000 0.02219 0.02269 2.89895 D107 -0.03918 0.00191 0.00000 -0.01045 -0.01045 -0.04963 D108 3.10393 -0.01011 0.00000 -0.01952 -0.01991 3.08401 D109 3.14007 0.01300 0.00000 0.00279 0.00310 -3.14001 D110 0.00000 0.00098 0.00000 -0.00628 -0.00636 -0.00636 Item Value Threshold Converged? Maximum Force 0.127937 0.000450 NO RMS Force 0.023308 0.000300 NO Maximum Displacement 0.175457 0.001800 NO RMS Displacement 0.040324 0.001200 NO Predicted change in Energy=-7.330143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.634428 0.627423 -3.377979 2 6 0 -9.943875 0.110828 -3.536803 3 8 0 -10.184792 -1.090068 -3.568345 4 6 0 -8.644954 2.020766 -3.407221 5 8 0 -7.580070 2.638487 -3.273759 6 6 0 -10.067432 2.562018 -3.681765 7 1 0 -10.309638 3.401290 -4.306705 8 6 0 -11.015112 1.248076 -3.695306 9 1 0 -11.789440 1.211476 -4.432461 10 6 0 -11.868849 3.420673 -1.705291 11 1 0 -12.362987 4.127701 -1.052563 12 1 0 -11.855871 3.825092 -2.711216 13 6 0 -12.652195 2.233223 -1.744722 14 1 0 -12.984004 2.122653 -2.767374 15 1 0 -13.508660 2.378134 -1.099002 16 6 0 -11.959389 1.002263 -1.702045 17 1 0 -12.624709 0.100868 -1.491160 18 6 0 -10.502560 3.188078 -1.668632 19 1 0 -9.908579 4.182276 -1.305799 20 6 0 -9.978611 2.103240 -0.876406 21 1 0 -9.052221 2.171825 -0.331942 22 6 0 -10.743114 0.945146 -0.932129 23 1 0 -10.404231 0.062379 -0.415880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.416596 0.000000 3 O 2.321561 1.225230 0.000000 4 C 1.393690 2.313406 3.474817 0.000000 5 O 2.273084 3.470710 4.557794 1.238294 0.000000 6 C 2.426612 2.458579 3.655731 1.546535 2.521763 7 H 3.370935 3.399070 4.553357 2.342241 3.016520 8 C 2.480637 1.570352 2.484445 2.509520 3.729673 9 H 3.377447 2.328034 2.935762 3.404975 4.593228 10 C 4.589293 4.244413 5.162733 3.905100 4.633092 11 H 5.617976 5.306489 6.188603 4.879278 5.479760 12 H 4.587739 4.258295 5.261746 3.748333 4.472914 13 C 4.624777 3.879576 4.523045 4.343618 5.313064 14 H 4.639758 3.725835 4.335748 4.387156 5.452065 15 H 5.658344 4.877627 5.401313 5.395482 6.320249 16 C 3.742275 2.867628 3.318150 3.863994 4.932135 17 H 4.445187 3.372185 3.418512 4.816196 5.921618 18 C 3.601213 3.643029 4.691740 2.799287 3.379265 19 H 4.307478 4.642770 5.743955 3.268768 3.417325 20 C 3.200426 3.323947 4.181658 2.861899 3.433190 21 H 3.440650 3.913297 4.732544 3.105806 3.322543 22 C 3.244947 2.849421 3.376900 3.418379 4.284330 23 H 3.496499 3.155065 3.363677 3.984778 4.772808 6 7 8 9 10 6 C 0.000000 7 H 1.074054 0.000000 8 C 1.620100 2.346877 0.000000 9 H 2.313616 2.645924 1.069730 0.000000 10 C 2.808708 3.032964 3.067443 3.510601 0.000000 11 H 3.825394 3.915782 4.134380 4.500782 1.081718 12 H 2.394959 2.261863 2.883802 3.130189 1.084255 13 C 3.246727 3.662746 2.730445 3.002041 1.423104 14 H 3.087967 3.340162 2.345736 2.242709 2.014062 15 H 4.306568 4.644345 3.773010 3.927946 2.035547 16 C 3.151448 3.906567 2.219273 2.743689 2.420107 17 H 4.170812 4.917279 2.960599 3.253057 3.411493 18 C 2.152670 2.653696 2.851968 3.633423 1.386431 19 H 2.880223 3.126695 3.942548 4.705242 2.140629 20 C 2.844012 3.682589 3.122793 4.088994 2.448608 21 H 3.521962 4.346426 4.002308 5.022838 3.373292 22 C 3.260570 4.196225 2.793008 3.663067 2.827242 23 H 4.126455 5.127943 3.540295 4.401381 3.884048 11 12 13 14 15 11 H 0.000000 12 H 1.760645 0.000000 13 C 2.037590 2.025411 0.000000 14 H 2.710435 2.043070 1.080805 0.000000 15 H 2.091820 2.724818 1.082353 1.767484 0.000000 16 C 3.217621 2.999584 1.413175 1.854733 2.157991 17 H 4.059095 3.993682 2.147554 2.417732 2.474085 18 C 2.173389 1.823243 2.353395 2.915463 3.164984 19 H 2.468041 2.427905 3.393949 3.979508 4.032155 20 C 3.132846 3.139332 2.814057 3.550848 3.547727 21 H 3.912277 4.031710 3.867755 4.625220 4.526676 22 C 3.573115 3.563351 2.442138 3.126697 3.119223 23 H 4.557295 4.640456 3.395839 4.053329 3.932793 16 17 18 19 20 16 C 0.000000 17 H 1.140016 0.000000 18 C 2.627024 3.750451 0.000000 19 H 3.804644 4.906079 1.213627 0.000000 20 C 2.411910 3.374797 1.441881 2.124070 0.000000 21 H 3.420042 4.288977 2.218782 2.392416 1.076728 22 C 1.440610 2.136755 2.372983 3.363790 1.388795 23 H 2.226234 2.467434 3.368836 4.243958 2.135029 21 22 23 21 H 0.000000 22 C 2.173496 0.000000 23 H 2.506939 1.077326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.110928 0.143666 0.289278 2 6 0 -1.368269 1.240599 -0.212658 3 8 0 -1.648790 2.405450 0.043504 4 6 0 -1.593388 -1.061620 -0.181689 5 8 0 -2.120837 -2.126136 0.167558 6 6 0 -0.423436 -0.820240 -1.163891 7 1 0 -0.235192 -1.375194 -2.063993 8 6 0 -0.188366 0.782568 -1.142198 9 1 0 0.027090 1.257671 -2.076102 10 6 0 2.297110 -0.884141 -0.468629 11 1 0 3.276573 -1.322585 -0.332492 12 1 0 1.931135 -1.147829 -1.454601 13 6 0 2.439028 0.531633 -0.442801 14 1 0 2.138720 0.884361 -1.419293 15 1 0 3.484963 0.758191 -0.281001 16 6 0 1.459352 1.264866 0.264069 17 1 0 1.743609 2.351039 0.461710 18 6 0 1.166775 -1.344734 0.188931 19 1 0 1.262589 -2.531266 0.425259 20 6 0 0.751778 -0.727751 1.424298 21 1 0 0.332916 -1.285981 2.244223 22 6 0 0.881875 0.654900 1.434463 23 1 0 0.547278 1.211277 2.294185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191287 0.8653284 0.6552425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3115409790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.007461 0.006996 -0.007225 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.888181436623E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0019 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 8 -0.016415673 -0.010295141 0.002111886 2 6 -0.047959914 0.039830955 -0.014662873 3 8 0.022975296 0.012161917 0.004211534 4 6 -0.027057243 0.038098346 -0.019962444 5 8 -0.029933780 -0.027433802 -0.001370738 6 6 -0.028848502 -0.098564051 0.073977411 7 1 0.003048174 0.006497214 -0.000186101 8 6 0.112260736 0.037504389 0.046368185 9 1 -0.010648787 -0.005584756 -0.001599229 10 6 -0.031730979 0.055914281 -0.025240497 11 1 0.002131641 0.025582995 0.024739175 12 1 -0.022294348 0.033850589 -0.038536733 13 6 -0.065534001 -0.018305104 -0.019602353 14 1 -0.038606449 0.006708402 -0.039453680 15 1 -0.025100500 -0.010696395 0.021875777 16 6 0.052697074 -0.079192703 0.021688567 17 1 0.012648111 0.007792234 -0.023674236 18 6 0.159510894 0.032983498 0.040679435 19 1 -0.015509971 -0.034783994 -0.033400664 20 6 -0.032636205 -0.028485284 -0.021425334 21 1 0.012381223 0.001774936 0.004267298 22 6 0.014250825 0.030373007 -0.004016868 23 1 0.000372376 -0.015731532 0.003212483 ------------------------------------------------------------------- Cartesian Forces: Max 0.159510894 RMS 0.039055174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090686687 RMS 0.017321048 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 --- -0.05871 -0.01024 -0.00192 0.00143 0.00329 Eigenvalues --- 0.00523 0.00565 0.00803 0.01050 0.01114 Eigenvalues --- 0.01428 0.01574 0.01784 0.01946 0.02171 Eigenvalues --- 0.02429 0.02456 0.02690 0.02795 0.02884 Eigenvalues --- 0.02965 0.03046 0.03290 0.03415 0.03523 Eigenvalues --- 0.03903 0.04409 0.04915 0.05570 0.05680 Eigenvalues --- 0.06365 0.07533 0.08060 0.08792 0.10220 Eigenvalues --- 0.10559 0.10949 0.11088 0.13706 0.14862 Eigenvalues --- 0.18820 0.19133 0.20830 0.23887 0.28397 Eigenvalues --- 0.29565 0.30012 0.33461 0.36898 0.37642 Eigenvalues --- 0.38732 0.39609 0.41309 0.41867 0.42423 Eigenvalues --- 0.43593 0.43814 0.48649 0.56215 0.67353 Eigenvalues --- 0.76214 1.00255 1.09501 Eigenvectors required to have negative eigenvalues: R9 R13 R8 D19 A30 1 0.53064 0.48843 -0.35846 0.14172 0.10620 D13 D91 A45 D10 R23 1 -0.10454 -0.10391 -0.10385 0.10008 -0.09745 RFO step: Lambda0=1.738142326D-03 Lambda=-1.37956814D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03255032 RMS(Int)= 0.00080388 Iteration 2 RMS(Cart)= 0.00069580 RMS(Int)= 0.00040962 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00040962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67698 -0.04196 0.00000 -0.02334 -0.02322 2.65376 R2 2.63369 -0.02532 0.00000 0.00353 0.00361 2.63730 R3 2.31535 -0.01655 0.00000 -0.00232 -0.00232 2.31302 R4 2.96754 -0.05117 0.00000 -0.03532 -0.03531 2.93222 R5 2.34004 -0.03957 0.00000 -0.01026 -0.01026 2.32978 R6 2.92253 -0.05460 0.00000 -0.05107 -0.05115 2.87138 R7 2.02967 0.01651 0.00000 0.01006 0.01028 2.03995 R8 3.06154 -0.05183 0.00000 -0.14264 -0.14321 2.91834 R9 4.06796 -0.04068 0.00000 0.08395 0.08460 4.15255 R10 4.27430 -0.00451 0.00000 -0.01348 -0.01380 4.26050 R11 2.02150 0.01127 0.00000 0.01118 0.01135 2.03285 R12 4.43280 0.02468 0.00000 0.05550 0.05541 4.48821 R13 4.19382 -0.02528 0.00000 -0.14348 -0.14490 4.04892 R14 4.23810 -0.00234 0.00000 0.02403 0.02439 4.26249 R15 2.04415 0.03068 0.00000 0.01497 0.01497 2.05913 R16 2.04895 0.03571 0.00000 0.02121 0.02088 2.06982 R17 2.68928 0.07984 0.00000 0.03706 0.03747 2.72674 R18 2.61997 0.09069 0.00000 0.03785 0.03874 2.65871 R19 2.04242 0.02037 0.00000 0.01301 0.01368 2.05610 R20 2.04535 0.03148 0.00000 0.01579 0.01579 2.06114 R21 2.67051 0.06569 0.00000 0.03552 0.03535 2.70586 R22 2.15432 -0.01792 0.00000 -0.01584 -0.01584 2.13848 R23 2.72236 0.00795 0.00000 -0.00230 -0.00260 2.71976 R24 2.29342 -0.04607 0.00000 -0.05896 -0.05896 2.23446 R25 2.72476 0.00653 0.00000 -0.01492 -0.01459 2.71017 R26 2.03472 0.01292 0.00000 0.00980 0.00980 2.04452 R27 2.62444 -0.00030 0.00000 -0.00691 -0.00688 2.61756 R28 2.03585 0.01455 0.00000 0.01019 0.01019 2.04604 A1 1.93398 -0.01742 0.00000 -0.02665 -0.02686 1.90712 A2 2.14370 -0.02980 0.00000 -0.02240 -0.02228 2.12142 A3 1.95820 0.01198 0.00000 -0.00513 -0.00535 1.95285 A4 2.18106 0.01779 0.00000 0.02743 0.02753 2.20859 A5 2.08285 -0.01471 0.00000 -0.01589 -0.01574 2.06711 A6 1.93967 0.00794 0.00000 -0.00462 -0.00494 1.93472 A7 2.25949 0.00684 0.00000 0.02087 0.02101 2.28049 A8 2.19467 -0.00494 0.00000 -0.01782 -0.01877 2.17590 A9 1.82934 0.00053 0.00000 0.01987 0.02026 1.84960 A10 1.69279 -0.01475 0.00000 -0.03220 -0.03242 1.66037 A11 2.09090 0.00112 0.00000 0.01280 0.01291 2.10381 A12 1.84554 -0.00068 0.00000 -0.01033 -0.01066 1.83488 A13 1.69658 0.02327 0.00000 0.02348 0.02317 1.71975 A14 1.46071 0.02039 0.00000 0.01687 0.01724 1.47796 A15 1.75938 -0.00250 0.00000 0.01694 0.01723 1.77661 A16 2.13953 0.00125 0.00000 -0.00806 -0.00841 2.13112 A17 2.50253 0.00190 0.00000 0.00208 0.00195 2.50448 A18 1.69047 -0.01316 0.00000 -0.01749 -0.01738 1.67308 A19 2.04533 0.00322 0.00000 -0.00523 -0.00497 2.04036 A20 1.75717 0.00995 0.00000 0.00031 -0.00042 1.75674 A21 1.90839 0.00782 0.00000 0.02451 0.02440 1.93279 A22 1.88299 0.00170 0.00000 -0.00831 -0.00884 1.87415 A23 0.83506 0.01734 0.00000 0.02079 0.02050 0.85556 A24 1.89811 -0.00622 0.00000 -0.00439 -0.00411 1.89400 A25 1.88668 0.02230 0.00000 0.02488 0.02467 1.91134 A26 2.14584 -0.00402 0.00000 -0.01760 -0.01760 2.12824 A27 1.86723 -0.00211 0.00000 -0.02115 -0.02107 1.84616 A28 1.64618 0.01283 0.00000 0.02092 0.02069 1.66687 A29 1.98581 -0.02403 0.00000 -0.00707 -0.00668 1.97912 A30 2.20523 -0.03031 0.00000 -0.00858 -0.00898 2.19625 A31 1.85518 -0.00400 0.00000 -0.00001 -0.00080 1.85439 A32 1.88318 0.01157 0.00000 0.01292 0.01324 1.89642 A33 2.04444 -0.01243 0.00000 -0.01543 -0.01536 2.02908 A34 1.91267 0.00175 0.00000 -0.00410 -0.00388 1.90879 A35 1.66089 0.00261 0.00000 0.01295 0.01380 1.67468 A36 2.07892 -0.00062 0.00000 -0.00577 -0.00641 2.07251 A37 1.72618 -0.01273 0.00000 -0.05063 -0.05060 1.67558 A38 2.19019 -0.01179 0.00000 -0.05551 -0.05580 2.13438 A39 1.65589 -0.00252 0.00000 0.03343 0.03323 1.68912 A40 2.09675 -0.00023 0.00000 -0.02886 -0.02923 2.06753 A41 1.69630 -0.01037 0.00000 0.00072 0.00125 1.69755 A42 1.99129 -0.00581 0.00000 -0.00702 -0.00645 1.98484 A43 2.05396 0.01007 0.00000 0.00311 0.00250 2.05646 A44 1.94176 0.00710 0.00000 0.00075 0.00056 1.94232 A45 1.79596 -0.01045 0.00000 -0.04304 -0.04259 1.75337 A46 2.00303 0.00475 0.00000 0.02251 0.02272 2.02575 A47 1.79421 -0.01299 0.00000 -0.04027 -0.04058 1.75363 A48 1.93135 -0.00269 0.00000 0.00992 0.00948 1.94083 A49 2.09307 0.00920 0.00000 0.01532 0.01354 2.10661 A50 1.84859 0.01133 0.00000 0.03217 0.03193 1.88051 A51 2.14427 -0.00746 0.00000 -0.00565 -0.00604 2.13823 A52 1.98812 0.01163 0.00000 0.00920 0.00986 1.99798 A53 2.14960 -0.00456 0.00000 -0.00410 -0.00445 2.14515 A54 2.04108 0.01011 0.00000 0.00234 0.00238 2.04346 A55 2.15815 -0.01166 0.00000 -0.01021 -0.01027 2.14789 A56 2.08392 0.00149 0.00000 0.00778 0.00771 2.09163 D1 3.11804 -0.00656 0.00000 -0.01355 -0.01297 3.10507 D2 -0.00180 -0.00527 0.00000 -0.00913 -0.00887 -0.01067 D3 3.13401 0.00579 0.00000 0.00364 0.00351 3.13752 D4 -0.05498 0.00757 0.00000 0.01139 0.01112 -0.04386 D5 0.05249 0.00062 0.00000 0.00489 0.00494 0.05742 D6 2.36298 0.00376 0.00000 0.00811 0.00848 2.37147 D7 -2.12860 -0.01753 0.00000 -0.02826 -0.02774 -2.15634 D8 -1.88934 -0.00368 0.00000 -0.01960 -0.01935 -1.90869 D9 -3.06681 0.00265 0.00000 0.01017 0.01006 -3.05675 D10 -0.75631 0.00579 0.00000 0.01339 0.01360 -0.74271 D11 1.03529 -0.01550 0.00000 -0.02298 -0.02262 1.01267 D12 1.27456 -0.00165 0.00000 -0.01432 -0.01423 1.26032 D13 -2.45291 -0.00216 0.00000 -0.03705 -0.03662 -2.48953 D14 0.08582 -0.00657 0.00000 -0.00618 -0.00609 0.07973 D15 1.82050 0.01365 0.00000 0.01247 0.01172 1.83222 D16 0.63516 -0.00089 0.00000 -0.02970 -0.02923 0.60593 D17 -3.10930 -0.00530 0.00000 0.00117 0.00131 -3.10799 D18 -1.37461 0.01492 0.00000 0.01983 0.01911 -1.35550 D19 -2.47357 0.00393 0.00000 0.05491 0.05453 -2.41904 D20 1.35175 0.00955 0.00000 0.02006 0.01999 1.37174 D21 -0.53595 -0.01960 0.00000 -0.00831 -0.00792 -0.54387 D22 -0.07789 0.00365 0.00000 0.00020 0.00013 -0.07775 D23 -2.44449 0.00168 0.00000 -0.00026 -0.00032 -2.44481 D24 2.54312 0.01132 0.00000 0.01507 0.01499 2.55811 D25 1.68999 -0.00964 0.00000 -0.00571 -0.00518 1.68481 D26 2.50473 -0.00298 0.00000 0.01565 0.01557 2.52030 D27 0.13813 -0.00495 0.00000 0.01519 0.01512 0.15325 D28 -1.15745 0.00469 0.00000 0.03052 0.03043 -1.12702 D29 -2.01058 -0.01627 0.00000 0.00974 0.01026 -2.00032 D30 -1.80969 0.01231 0.00000 0.02379 0.02366 -1.78603 D31 2.10689 0.01034 0.00000 0.02333 0.02321 2.13010 D32 0.81131 0.01998 0.00000 0.03866 0.03852 0.84984 D33 -0.04182 -0.00098 0.00000 0.01788 0.01835 -0.02346 D34 -2.91444 -0.01633 0.00000 -0.03253 -0.03290 -2.94734 D35 1.26944 -0.00860 0.00000 -0.02797 -0.02766 1.24178 D36 -0.72878 -0.01638 0.00000 -0.05212 -0.05084 -0.77962 D37 1.09555 -0.00359 0.00000 0.00666 0.00592 1.10147 D38 -1.00375 0.00414 0.00000 0.01122 0.01116 -0.99259 D39 -3.00197 -0.00364 0.00000 -0.01293 -0.01202 -3.01399 D40 -1.06491 -0.01444 0.00000 -0.01377 -0.01439 -1.07930 D41 3.11897 -0.00671 0.00000 -0.00920 -0.00915 3.10982 D42 1.12076 -0.01449 0.00000 -0.03336 -0.03233 1.08842 D43 0.30552 -0.00052 0.00000 -0.01560 -0.01559 0.28993 D44 0.92410 0.01537 0.00000 -0.00644 -0.00663 0.91748 D45 -1.25758 0.00060 0.00000 -0.04408 -0.04394 -1.30152 D46 0.60113 0.00109 0.00000 -0.01273 -0.01256 0.58857 D47 2.89017 0.01283 0.00000 0.00968 0.00960 2.89977 D48 -1.27158 0.00366 0.00000 0.01230 0.01201 -1.25957 D49 0.81789 0.00474 0.00000 0.00001 0.00011 0.81799 D50 1.07461 0.01903 0.00000 -0.00696 -0.00715 1.06746 D51 -3.08714 0.00986 0.00000 -0.00434 -0.00475 -3.09188 D52 -0.99767 0.01095 0.00000 -0.01663 -0.01665 -1.01432 D53 -1.16767 0.00835 0.00000 -0.01143 -0.01148 -1.17915 D54 0.95377 -0.00082 0.00000 -0.00881 -0.00908 0.94469 D55 3.04323 0.00027 0.00000 -0.02109 -0.02098 3.02225 D56 -0.44327 0.00534 0.00000 0.00698 0.00707 -0.43620 D57 1.67817 -0.00383 0.00000 0.00960 0.00947 1.68764 D58 -2.51555 -0.00274 0.00000 -0.00268 -0.00243 -2.51798 D59 2.64308 -0.00734 0.00000 0.02828 0.02833 2.67141 D60 -1.60620 0.01452 0.00000 0.04398 0.04396 -1.56223 D61 0.42673 -0.00687 0.00000 0.03932 0.03939 0.46612 D62 2.03739 0.00871 0.00000 -0.04110 -0.04122 1.99617 D63 -0.01303 0.00298 0.00000 -0.04276 -0.04291 -0.05594 D64 -2.41699 0.00398 0.00000 -0.03224 -0.03183 -2.44882 D65 -0.00407 0.00573 0.00000 -0.03759 -0.03761 -0.04168 D66 -2.05450 0.00000 0.00000 -0.03925 -0.03930 -2.09380 D67 1.82473 0.00100 0.00000 -0.02873 -0.02823 1.79650 D68 -1.79732 0.00175 0.00000 -0.04809 -0.04811 -1.84543 D69 2.43544 -0.00398 0.00000 -0.04975 -0.04980 2.38564 D70 0.03148 -0.00297 0.00000 -0.03923 -0.03872 -0.00724 D71 -2.66094 -0.00796 0.00000 -0.02437 -0.02437 -2.68531 D72 -0.51300 -0.00997 0.00000 -0.01826 -0.01807 -0.53107 D73 1.64637 0.01136 0.00000 0.04980 0.05008 1.69644 D74 -0.64216 -0.00766 0.00000 -0.02104 -0.02112 -0.66328 D75 1.50579 -0.00967 0.00000 -0.01493 -0.01482 1.49097 D76 -2.61803 0.01165 0.00000 0.05312 0.05332 -2.56471 D77 1.28983 -0.00956 0.00000 -0.03603 -0.03613 1.25370 D78 -2.84540 -0.01157 0.00000 -0.02992 -0.02983 -2.87524 D79 -0.68604 0.00976 0.00000 0.03813 0.03831 -0.64773 D80 1.37619 -0.00193 0.00000 0.02904 0.02868 1.40486 D81 1.44701 -0.00277 0.00000 0.04675 0.04589 1.49290 D82 -2.87629 0.01037 0.00000 0.04215 0.04184 -2.83445 D83 -2.80546 0.00953 0.00000 0.05986 0.05906 -2.74641 D84 -0.72232 0.01154 0.00000 0.04061 0.04005 -0.68227 D85 -0.65150 0.01070 0.00000 0.05832 0.05726 -0.59423 D86 -1.17665 0.00707 0.00000 0.00800 0.00753 -1.16912 D87 2.90457 0.01141 0.00000 0.02442 0.02433 2.92890 D88 0.58186 -0.00431 0.00000 0.02779 0.02801 0.60987 D89 0.76549 0.00026 0.00000 0.01099 0.00995 0.77544 D90 -1.43648 0.00460 0.00000 0.02741 0.02675 -1.40973 D91 2.52400 -0.01112 0.00000 0.03079 0.03043 2.55443 D92 2.78700 0.00387 0.00000 0.01251 0.01200 2.79899 D93 0.58503 0.00821 0.00000 0.02893 0.02879 0.61383 D94 -1.73768 -0.00751 0.00000 0.03230 0.03247 -1.70520 D95 1.16729 -0.01229 0.00000 0.01782 0.01782 1.18510 D96 -1.96599 -0.00231 0.00000 0.03148 0.03133 -1.93466 D97 -0.56716 -0.00582 0.00000 -0.02167 -0.02175 -0.58891 D98 2.58274 0.00415 0.00000 -0.00801 -0.00823 2.57451 D99 -2.91153 -0.01539 0.00000 -0.01493 -0.01504 -2.92657 D100 0.23838 -0.00541 0.00000 -0.00127 -0.00153 0.23685 D101 1.81404 0.00995 0.00000 0.04317 0.04274 1.85678 D102 -1.27651 0.01862 0.00000 0.05511 0.05487 -1.22165 D103 -2.49234 -0.00802 0.00000 -0.03245 -0.03277 -2.52511 D104 0.70029 0.00064 0.00000 -0.02052 -0.02065 0.67965 D105 -0.29368 0.00574 0.00000 0.02265 0.02299 -0.27069 D106 2.89895 0.01441 0.00000 0.03458 0.03512 2.93407 D107 -0.04963 0.00153 0.00000 0.01421 0.01378 -0.03585 D108 3.08401 -0.00807 0.00000 0.00107 0.00064 3.08465 D109 -3.14001 0.01032 0.00000 0.02623 0.02601 -3.11400 D110 -0.00636 0.00072 0.00000 0.01309 0.01287 0.00651 Item Value Threshold Converged? Maximum Force 0.090687 0.000450 NO RMS Force 0.017321 0.000300 NO Maximum Displacement 0.175642 0.001800 NO RMS Displacement 0.032641 0.001200 NO Predicted change in Energy=-4.686081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.654448 0.628812 -3.327459 2 6 0 -9.954833 0.122401 -3.484401 3 8 0 -10.176178 -1.081357 -3.496591 4 6 0 -8.691074 2.022111 -3.398660 5 8 0 -7.633687 2.644190 -3.276559 6 6 0 -10.101280 2.512352 -3.681101 7 1 0 -10.344054 3.353151 -4.313100 8 6 0 -10.998740 1.255647 -3.667912 9 1 0 -11.774352 1.203565 -4.411500 10 6 0 -11.866821 3.447823 -1.696522 11 1 0 -12.357319 4.170725 -1.045259 12 1 0 -11.855712 3.849102 -2.715611 13 6 0 -12.656214 2.241559 -1.758446 14 1 0 -13.008980 2.160919 -2.784550 15 1 0 -13.510977 2.349215 -1.089541 16 6 0 -11.929348 1.007895 -1.753935 17 1 0 -12.579234 0.097182 -1.584106 18 6 0 -10.482249 3.206659 -1.631339 19 1 0 -9.894867 4.175620 -1.293361 20 6 0 -9.966538 2.098788 -0.880684 21 1 0 -9.031308 2.148404 -0.339003 22 6 0 -10.722760 0.941891 -0.972148 23 1 0 -10.384750 0.037190 -0.482717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404309 0.000000 3 O 2.295418 1.224000 0.000000 4 C 1.395599 2.283274 3.441895 0.000000 5 O 2.259712 3.433707 4.515792 1.232866 0.000000 6 C 2.401272 2.402499 3.599221 1.519470 2.504007 7 H 3.353846 3.357973 4.512176 2.310890 2.987162 8 C 2.450415 1.551665 2.483455 2.446485 3.661256 9 H 3.352505 2.310644 2.934636 3.347008 4.528642 10 C 4.574507 4.232097 5.158681 3.874957 4.589311 11 H 5.609353 5.301913 6.192800 4.857611 5.442583 12 H 4.581781 4.253549 5.266895 3.717443 4.426282 13 C 4.590957 3.842813 4.495943 4.296603 5.262373 14 H 4.648015 3.738069 4.363957 4.363566 5.419354 15 H 5.617289 4.831171 5.355707 5.354483 6.277946 16 C 3.653032 2.770798 3.236576 3.770964 4.842371 17 H 4.327338 3.240253 3.289564 4.702738 5.814645 18 C 3.586499 3.636572 4.686142 2.781166 3.337279 19 H 4.272708 4.607910 5.706940 3.243300 3.375098 20 C 3.141515 3.268881 4.123135 2.823630 3.388197 21 H 3.373729 3.853714 4.659661 3.081105 3.290651 22 C 3.150146 2.751852 3.281021 3.344037 4.213135 23 H 3.381791 3.033512 3.221503 3.912949 4.708540 6 7 8 9 10 6 C 0.000000 7 H 1.079494 0.000000 8 C 1.544317 2.290067 0.000000 9 H 2.246236 2.583826 1.075737 0.000000 10 C 2.816167 3.028905 3.073366 3.523683 0.000000 11 H 3.845463 3.924341 4.149907 4.524983 1.089642 12 H 2.407718 2.254561 2.892626 3.143489 1.095304 13 C 3.208991 3.620495 2.713909 2.982249 1.442930 14 H 3.063010 3.295408 2.375059 2.255614 2.035793 15 H 4.285888 4.629106 3.762342 3.919667 2.068482 16 C 3.052736 3.816113 2.142596 2.669263 2.441405 17 H 4.046071 4.800498 2.860463 3.141031 3.427385 18 C 2.197436 2.689312 2.867201 3.662132 1.406929 19 H 2.917254 3.161811 3.922151 4.699825 2.140287 20 C 2.833995 3.673884 3.089493 4.066481 2.469122 21 H 3.528019 4.355246 3.968556 5.000224 3.401688 22 C 3.192337 4.137579 2.727957 3.606031 2.848384 23 H 4.054188 5.066467 3.465124 4.327442 3.911812 11 12 13 14 15 11 H 0.000000 12 H 1.773451 0.000000 13 C 2.078378 2.034985 0.000000 14 H 2.736625 2.045664 1.088042 0.000000 15 H 2.156569 2.762910 1.090708 1.777783 0.000000 16 C 3.269385 3.000450 1.431881 1.886064 2.177639 17 H 4.115016 3.985059 2.152829 2.425852 2.486843 18 C 2.188333 1.864076 2.381953 2.967800 3.194050 19 H 2.474923 2.444242 3.403224 3.997544 4.056298 20 C 3.167939 3.162203 2.832879 3.589570 3.559408 21 H 3.956125 4.064221 3.894026 4.669339 4.546545 22 C 3.619737 3.574230 2.458790 3.161903 3.125460 23 H 4.614498 4.656202 3.412664 4.085981 3.935352 16 17 18 19 20 16 C 0.000000 17 H 1.131632 0.000000 18 C 2.635088 3.750790 0.000000 19 H 3.792851 4.891218 1.182426 0.000000 20 C 2.409406 3.365622 1.434161 2.118647 0.000000 21 H 3.420734 4.283173 2.212524 2.401278 1.081913 22 C 1.439236 2.129442 2.370982 3.353444 1.385152 23 H 2.223520 2.456098 3.372591 4.245436 2.140903 21 22 23 21 H 0.000000 22 C 2.171993 0.000000 23 H 2.511908 1.082717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.086342 0.098735 0.286930 2 6 0 -1.366235 1.195808 -0.213030 3 8 0 -1.686210 2.346881 0.053095 4 6 0 -1.532665 -1.081391 -0.211505 5 8 0 -2.036308 -2.154721 0.126528 6 6 0 -0.388994 -0.781345 -1.165853 7 1 0 -0.176373 -1.340381 -2.064506 8 6 0 -0.196973 0.750587 -1.130783 9 1 0 0.011505 1.236604 -2.067551 10 6 0 2.329289 -0.854835 -0.433504 11 1 0 3.320241 -1.282541 -0.283833 12 1 0 1.977955 -1.132381 -1.433115 13 6 0 2.421207 0.585163 -0.435752 14 1 0 2.152723 0.905792 -1.440216 15 1 0 3.453855 0.869196 -0.229339 16 6 0 1.367147 1.288254 0.231260 17 1 0 1.585231 2.386438 0.395648 18 6 0 1.198092 -1.341359 0.247040 19 1 0 1.302862 -2.495897 0.479839 20 6 0 0.726492 -0.696337 1.437988 21 1 0 0.294176 -1.244992 2.264195 22 6 0 0.798112 0.686646 1.408404 23 1 0 0.415879 1.263858 2.240871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355383 0.8852302 0.6690890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7181508011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.001518 0.005644 -0.012014 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.435062715226E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0009 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 8 -0.008942000 -0.008834407 0.002605071 2 6 -0.042998735 0.021992234 -0.014785177 3 8 0.017668209 0.007025088 0.003489429 4 6 -0.015945735 0.032566115 -0.017068909 5 8 -0.018646911 -0.019295007 -0.000062344 6 6 -0.024432556 -0.066725409 0.062732337 7 1 0.002958252 0.006301666 0.002112725 8 6 0.083690905 0.026557233 0.036977172 9 1 -0.010931937 -0.007106985 0.000337941 10 6 -0.022470281 0.038530371 -0.027965393 11 1 0.003551709 0.018107935 0.020033886 12 1 -0.018630112 0.029606854 -0.028885515 13 6 -0.048321226 -0.013581647 -0.017529188 14 1 -0.034796635 0.007482801 -0.031513640 15 1 -0.017085237 -0.010830968 0.017495474 16 6 0.043495360 -0.059368012 0.018473736 17 1 0.009759209 0.005688610 -0.021782961 18 6 0.119603412 0.025981788 0.039955826 19 1 -0.010073015 -0.025749004 -0.029721253 20 6 -0.026894416 -0.020864349 -0.018056810 21 1 0.009673712 0.001399109 0.002810251 22 6 0.009682354 0.023469867 -0.000970695 23 1 0.000085673 -0.012353883 0.001318037 ------------------------------------------------------------------- Cartesian Forces: Max 0.119603412 RMS 0.029986874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068475200 RMS 0.012919264 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 --- -0.05634 -0.01635 -0.00430 0.00143 0.00330 Eigenvalues --- 0.00559 0.00665 0.00808 0.01053 0.01115 Eigenvalues --- 0.01428 0.01587 0.01836 0.01952 0.02188 Eigenvalues --- 0.02430 0.02455 0.02727 0.02816 0.02891 Eigenvalues --- 0.02964 0.03030 0.03294 0.03488 0.03709 Eigenvalues --- 0.03991 0.04409 0.05026 0.05577 0.05729 Eigenvalues --- 0.07361 0.07695 0.08051 0.08889 0.10373 Eigenvalues --- 0.10574 0.10952 0.11073 0.13932 0.14854 Eigenvalues --- 0.18851 0.19134 0.21912 0.23865 0.28400 Eigenvalues --- 0.29550 0.30394 0.33451 0.36875 0.37636 Eigenvalues --- 0.38749 0.39599 0.41366 0.41897 0.42585 Eigenvalues --- 0.43742 0.43832 0.48721 0.56201 0.67370 Eigenvalues --- 0.76102 1.00298 1.09524 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D91 A37 1 0.56665 0.48136 -0.30913 -0.12146 0.11566 D88 D19 A38 A39 D98 1 -0.11445 0.11364 0.10999 -0.10803 0.10576 RFO step: Lambda0=6.402215543D-03 Lambda=-9.07125103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03336612 RMS(Int)= 0.00178123 Iteration 2 RMS(Cart)= 0.00127386 RMS(Int)= 0.00085504 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00085503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 -0.02425 0.00000 0.00232 0.00263 2.65639 R2 2.63730 -0.01326 0.00000 0.00146 0.00185 2.63914 R3 2.31302 -0.01014 0.00000 -0.00187 -0.00187 2.31116 R4 2.93222 -0.03487 0.00000 -0.04929 -0.04948 2.88275 R5 2.32978 -0.02573 0.00000 -0.00870 -0.00870 2.32108 R6 2.87138 -0.03554 0.00000 -0.01187 -0.01196 2.85943 R7 2.03995 0.01275 0.00000 0.01112 0.01110 2.05105 R8 2.91834 -0.03146 0.00000 -0.14647 -0.14733 2.77101 R9 4.15255 -0.03229 0.00000 -0.11278 -0.11266 4.03990 R10 4.26050 -0.00449 0.00000 0.00419 0.00484 4.26535 R11 2.03285 0.00973 0.00000 0.01141 0.01211 2.04496 R12 4.48821 0.02040 0.00000 0.04009 0.04041 4.52862 R13 4.04892 -0.02312 0.00000 0.11513 0.11418 4.16310 R14 4.26249 -0.00172 0.00000 -0.02303 -0.02491 4.23759 R15 2.05913 0.02239 0.00000 0.01380 0.01380 2.07293 R16 2.06982 0.02688 0.00000 0.01810 0.01837 2.08819 R17 2.72674 0.06238 0.00000 0.03700 0.03770 2.76444 R18 2.65871 0.06848 0.00000 0.04209 0.04220 2.70091 R19 2.05610 0.01638 0.00000 0.01798 0.01913 2.07523 R20 2.06114 0.02305 0.00000 0.01415 0.01415 2.07529 R21 2.70586 0.04947 0.00000 0.02601 0.02719 2.73305 R22 2.13848 -0.01345 0.00000 -0.01529 -0.01529 2.12319 R23 2.71976 0.00509 0.00000 -0.02545 -0.02563 2.69413 R24 2.23446 -0.03460 0.00000 -0.04830 -0.04830 2.18616 R25 2.71017 0.00425 0.00000 -0.00756 -0.00760 2.70257 R26 2.04452 0.00983 0.00000 0.00916 0.00916 2.05368 R27 2.61756 0.00060 0.00000 -0.00117 -0.00143 2.61612 R28 2.04604 0.01095 0.00000 0.00959 0.00959 2.05563 A1 1.90712 -0.01044 0.00000 -0.01879 -0.01893 1.88819 A2 2.12142 -0.02243 0.00000 -0.02603 -0.02567 2.09575 A3 1.95285 0.00666 0.00000 -0.01664 -0.01730 1.93555 A4 2.20859 0.01575 0.00000 0.04267 0.04299 2.25159 A5 2.06711 -0.01049 0.00000 -0.00453 -0.00430 2.06281 A6 1.93472 0.00336 0.00000 -0.01130 -0.01177 1.92295 A7 2.28049 0.00720 0.00000 0.01603 0.01624 2.29673 A8 2.17590 -0.00492 0.00000 -0.01574 -0.01599 2.15991 A9 1.84960 0.00130 0.00000 0.00989 0.00953 1.85913 A10 1.66037 -0.01135 0.00000 0.00193 0.00264 1.66301 A11 2.10381 0.00108 0.00000 -0.00642 -0.00607 2.09774 A12 1.83488 -0.00130 0.00000 -0.01740 -0.01814 1.81674 A13 1.71975 0.01831 0.00000 0.04356 0.04314 1.76289 A14 1.47796 0.01639 0.00000 0.01652 0.01574 1.49370 A15 1.77661 -0.00046 0.00000 0.03837 0.03982 1.81643 A16 2.13112 -0.00020 0.00000 -0.01365 -0.01771 2.11341 A17 2.50448 0.00198 0.00000 -0.06585 -0.06800 2.43648 A18 1.67308 -0.00975 0.00000 -0.04858 -0.04760 1.62549 A19 2.04036 0.00352 0.00000 0.02721 0.02721 2.06757 A20 1.75674 0.00585 0.00000 0.03832 0.03877 1.79552 A21 1.93279 0.00469 0.00000 -0.00689 -0.00702 1.92577 A22 1.87415 0.00051 0.00000 -0.01129 -0.01183 1.86232 A23 0.85556 0.01372 0.00000 0.00080 0.00105 0.85661 A24 1.89400 -0.00527 0.00000 -0.01265 -0.01234 1.88166 A25 1.91134 0.01664 0.00000 0.01805 0.01811 1.92945 A26 2.12824 -0.00463 0.00000 -0.02241 -0.02249 2.10575 A27 1.84616 -0.00031 0.00000 0.00732 0.00689 1.85305 A28 1.66687 0.01022 0.00000 0.02442 0.02462 1.69149 A29 1.97912 -0.01696 0.00000 -0.01078 -0.01095 1.96818 A30 2.19625 -0.02506 0.00000 -0.06317 -0.06275 2.13350 A31 1.85439 -0.00289 0.00000 -0.01001 -0.00978 1.84461 A32 1.89642 0.00934 0.00000 0.01928 0.01964 1.91606 A33 2.02908 -0.00936 0.00000 -0.00900 -0.00908 2.02000 A34 1.90879 0.00095 0.00000 0.00074 0.00082 1.90961 A35 1.67468 0.00313 0.00000 0.01695 0.01683 1.69151 A36 2.07251 -0.00185 0.00000 -0.01810 -0.01845 2.05406 A37 1.67558 -0.01127 0.00000 -0.00628 -0.00764 1.66794 A38 2.13438 -0.01057 0.00000 -0.00255 -0.00431 2.13008 A39 1.68912 -0.00208 0.00000 -0.03763 -0.03751 1.65161 A40 2.06753 -0.00177 0.00000 0.00580 0.00630 2.07383 A41 1.69755 -0.00724 0.00000 -0.02065 -0.02098 1.67657 A42 1.98484 -0.00364 0.00000 0.00155 0.00064 1.98548 A43 2.05646 0.00720 0.00000 0.01991 0.01964 2.07610 A44 1.94232 0.00584 0.00000 0.02091 0.02061 1.96292 A45 1.75337 -0.00781 0.00000 0.00964 0.00875 1.76211 A46 2.02575 0.00234 0.00000 -0.02041 -0.02058 2.00517 A47 1.75363 -0.01037 0.00000 -0.01313 -0.01202 1.74161 A48 1.94083 -0.00119 0.00000 0.00507 0.00538 1.94621 A49 2.10661 0.00538 0.00000 0.00160 0.00164 2.10825 A50 1.88051 0.00971 0.00000 0.01194 0.01137 1.89188 A51 2.13823 -0.00656 0.00000 -0.00715 -0.00724 2.13099 A52 1.99798 0.00997 0.00000 0.01193 0.01205 2.01004 A53 2.14515 -0.00381 0.00000 -0.00559 -0.00571 2.13944 A54 2.04346 0.00754 0.00000 0.00122 0.00127 2.04473 A55 2.14789 -0.00940 0.00000 -0.00718 -0.00724 2.14065 A56 2.09163 0.00171 0.00000 0.00574 0.00567 2.09730 D1 3.10507 -0.00436 0.00000 -0.00235 -0.00127 3.10380 D2 -0.01067 -0.00374 0.00000 -0.00317 -0.00279 -0.01346 D3 3.13752 0.00426 0.00000 0.01031 0.00994 -3.13573 D4 -0.04386 0.00593 0.00000 0.01518 0.01438 -0.02948 D5 0.05742 0.00001 0.00000 -0.00629 -0.00653 0.05089 D6 2.37147 0.00450 0.00000 0.06177 0.06116 2.43262 D7 -2.15634 -0.01399 0.00000 -0.07406 -0.06986 -2.22620 D8 -1.90869 -0.00215 0.00000 0.00634 0.00700 -1.90169 D9 -3.05675 0.00136 0.00000 -0.00586 -0.00685 -3.06360 D10 -0.74271 0.00585 0.00000 0.06221 0.06083 -0.68187 D11 1.01267 -0.01264 0.00000 -0.07363 -0.07018 0.94249 D12 1.26032 -0.00080 0.00000 0.00677 0.00668 1.26700 D13 -2.48953 -0.00225 0.00000 0.00283 0.00307 -2.48646 D14 0.07973 -0.00573 0.00000 -0.01826 -0.01789 0.06185 D15 1.83222 0.01020 0.00000 0.02950 0.02984 1.86206 D16 0.60593 -0.00086 0.00000 0.00772 0.00754 0.61347 D17 -3.10799 -0.00434 0.00000 -0.01337 -0.01342 -3.12141 D18 -1.35550 0.01158 0.00000 0.03439 0.03431 -1.32119 D19 -2.41904 0.00307 0.00000 -0.02280 -0.02457 -2.44361 D20 1.37174 0.00737 0.00000 -0.00298 -0.00485 1.36688 D21 -0.54387 -0.01537 0.00000 -0.04224 -0.04312 -0.58699 D22 -0.07775 0.00330 0.00000 0.01304 0.01307 -0.06468 D23 -2.44481 0.00114 0.00000 -0.02629 -0.02592 -2.47073 D24 2.55811 0.00998 0.00000 -0.01211 -0.01149 2.54662 D25 1.68481 -0.00635 0.00000 -0.02635 -0.02506 1.65975 D26 2.52030 -0.00240 0.00000 -0.01103 -0.01121 2.50910 D27 0.15325 -0.00456 0.00000 -0.05036 -0.05020 0.10304 D28 -1.12702 0.00428 0.00000 -0.03618 -0.03577 -1.16279 D29 -2.00032 -0.01205 0.00000 -0.05042 -0.04934 -2.04966 D30 -1.78603 0.00939 0.00000 -0.00439 -0.00562 -1.79164 D31 2.13010 0.00723 0.00000 -0.04371 -0.04461 2.08549 D32 0.84984 0.01607 0.00000 -0.02954 -0.03018 0.81965 D33 -0.02346 -0.00026 0.00000 -0.04378 -0.04375 -0.06722 D34 -2.94734 -0.01258 0.00000 0.01070 0.01060 -2.93674 D35 1.24178 -0.00704 0.00000 0.00817 0.00847 1.25024 D36 -0.77962 -0.01314 0.00000 0.01121 0.01117 -0.76845 D37 1.10147 -0.00212 0.00000 0.03266 0.03252 1.13399 D38 -0.99259 0.00342 0.00000 0.03012 0.03038 -0.96221 D39 -3.01399 -0.00268 0.00000 0.03316 0.03309 -2.98090 D40 -1.07930 -0.01078 0.00000 0.02725 0.02740 -1.05190 D41 3.10982 -0.00524 0.00000 0.02472 0.02527 3.13509 D42 1.08842 -0.01134 0.00000 0.02776 0.02797 1.11640 D43 0.28993 -0.00039 0.00000 0.05555 0.05481 0.34473 D44 0.91748 0.01295 0.00000 0.12417 0.12024 1.03772 D45 -1.30152 0.00069 0.00000 0.05608 0.05631 -1.24522 D46 0.58857 0.00070 0.00000 0.01418 0.01423 0.60280 D47 2.89977 0.01023 0.00000 0.07226 0.07449 2.97426 D48 -1.25957 0.00342 0.00000 0.05018 0.05192 -1.20766 D49 0.81799 0.00476 0.00000 0.06406 0.06535 0.88335 D50 1.06746 0.01385 0.00000 0.05227 0.05219 1.11965 D51 -3.09188 0.00705 0.00000 0.03019 0.02961 -3.06227 D52 -1.01432 0.00838 0.00000 0.04407 0.04305 -0.97127 D53 -1.17915 0.00566 0.00000 0.03059 0.03102 -1.14813 D54 0.94469 -0.00115 0.00000 0.00851 0.00845 0.95314 D55 3.02225 0.00019 0.00000 0.02239 0.02189 3.04414 D56 -0.43620 0.00388 0.00000 -0.00772 -0.00814 -0.44435 D57 1.68764 -0.00292 0.00000 -0.02980 -0.03072 1.65692 D58 -2.51798 -0.00158 0.00000 -0.01592 -0.01728 -2.53526 D59 2.67141 -0.00680 0.00000 -0.06015 -0.05915 2.61226 D60 -1.56223 0.00981 0.00000 -0.04153 -0.04060 -1.60284 D61 0.46612 -0.00468 0.00000 -0.04239 -0.04137 0.42475 D62 1.99617 0.00677 0.00000 0.02167 0.02211 2.01829 D63 -0.05594 0.00248 0.00000 0.01640 0.01653 -0.03942 D64 -2.44882 0.00472 0.00000 0.03211 0.03253 -2.41629 D65 -0.04168 0.00486 0.00000 0.02359 0.02372 -0.01797 D66 -2.09380 0.00057 0.00000 0.01832 0.01813 -2.07568 D67 1.79650 0.00281 0.00000 0.03404 0.03413 1.83064 D68 -1.84543 -0.00015 0.00000 -0.00420 -0.00394 -1.84937 D69 2.38564 -0.00445 0.00000 -0.00947 -0.00953 2.37611 D70 -0.00724 -0.00221 0.00000 0.00624 0.00648 -0.00076 D71 -2.68531 -0.00690 0.00000 -0.00779 -0.00695 -2.69226 D72 -0.53107 -0.00931 0.00000 -0.02368 -0.02342 -0.55449 D73 1.69644 0.00910 0.00000 0.00106 0.00113 1.69757 D74 -0.66328 -0.00781 0.00000 -0.01468 -0.01365 -0.67693 D75 1.49097 -0.01022 0.00000 -0.03057 -0.03013 1.46084 D76 -2.56471 0.00819 0.00000 -0.00584 -0.00557 -2.57029 D77 1.25370 -0.00748 0.00000 0.00281 0.00325 1.25696 D78 -2.87524 -0.00989 0.00000 -0.01308 -0.01322 -2.88845 D79 -0.64773 0.00852 0.00000 0.01165 0.01133 -0.63640 D80 1.40486 -0.00100 0.00000 -0.04045 -0.04108 1.36378 D81 1.49290 -0.00102 0.00000 -0.06167 -0.06289 1.43002 D82 -2.83445 0.00889 0.00000 -0.02287 -0.02294 -2.85738 D83 -2.74641 0.00887 0.00000 -0.04408 -0.04474 -2.79115 D84 -0.68227 0.00869 0.00000 -0.03455 -0.03502 -0.71730 D85 -0.59423 0.00867 0.00000 -0.05577 -0.05683 -0.65106 D86 -1.16912 0.00489 0.00000 0.02348 0.02437 -1.14475 D87 2.92890 0.00994 0.00000 0.03931 0.03938 2.96828 D88 0.60987 -0.00296 0.00000 -0.01696 -0.01721 0.59266 D89 0.77544 0.00048 0.00000 0.01884 0.01979 0.79523 D90 -1.40973 0.00553 0.00000 0.03467 0.03480 -1.37492 D91 2.55443 -0.00737 0.00000 -0.02161 -0.02179 2.53264 D92 2.79899 0.00299 0.00000 0.02399 0.02459 2.82358 D93 0.61383 0.00803 0.00000 0.03982 0.03961 0.65343 D94 -1.70520 -0.00487 0.00000 -0.01645 -0.01698 -1.72219 D95 1.18510 -0.00896 0.00000 -0.03419 -0.03488 1.15023 D96 -1.93466 -0.00123 0.00000 -0.02240 -0.02274 -1.95740 D97 -0.58891 -0.00419 0.00000 0.01622 0.01625 -0.57266 D98 2.57451 0.00354 0.00000 0.02801 0.02839 2.60290 D99 -2.92657 -0.01260 0.00000 -0.03025 -0.03089 -2.95746 D100 0.23685 -0.00487 0.00000 -0.01846 -0.01875 0.21810 D101 1.85678 0.00710 0.00000 -0.01876 -0.01852 1.83826 D102 -1.22165 0.01394 0.00000 -0.00462 -0.00426 -1.22590 D103 -2.52511 -0.00752 0.00000 -0.01534 -0.01543 -2.54054 D104 0.67965 -0.00068 0.00000 -0.00120 -0.00117 0.67848 D105 -0.27069 0.00552 0.00000 0.00578 0.00595 -0.26474 D106 2.93407 0.01236 0.00000 0.01993 0.02022 2.95429 D107 -0.03585 0.00096 0.00000 -0.01291 -0.01267 -0.04852 D108 3.08465 -0.00665 0.00000 -0.02447 -0.02466 3.05999 D109 -3.11400 0.00795 0.00000 0.00135 0.00173 -3.11227 D110 0.00651 0.00033 0.00000 -0.01021 -0.01026 -0.00376 Item Value Threshold Converged? Maximum Force 0.068475 0.000450 NO RMS Force 0.012919 0.000300 NO Maximum Displacement 0.146934 0.001800 NO RMS Displacement 0.033446 0.001200 NO Predicted change in Energy=-3.319594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.685228 0.606084 -3.295905 2 6 0 -9.997558 0.144564 -3.497843 3 8 0 -10.226209 -1.056341 -3.533983 4 6 0 -8.701137 2.001601 -3.347878 5 8 0 -7.638874 2.599936 -3.198805 6 6 0 -10.100580 2.497055 -3.640599 7 1 0 -10.317722 3.351338 -4.273906 8 6 0 -10.962825 1.311660 -3.680173 9 1 0 -11.753060 1.273131 -4.418470 10 6 0 -11.882629 3.453301 -1.720967 11 1 0 -12.350853 4.192945 -1.059921 12 1 0 -11.902830 3.858022 -2.749009 13 6 0 -12.670618 2.221195 -1.752595 14 1 0 -13.031467 2.125924 -2.785394 15 1 0 -13.528591 2.311173 -1.073022 16 6 0 -11.912667 0.989914 -1.718654 17 1 0 -12.544543 0.073416 -1.566633 18 6 0 -10.475773 3.208718 -1.659932 19 1 0 -9.891615 4.163258 -1.366760 20 6 0 -9.955497 2.111345 -0.904695 21 1 0 -9.005075 2.169862 -0.380939 22 6 0 -10.700340 0.946217 -0.969723 23 1 0 -10.340030 0.039526 -0.488698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405700 0.000000 3 O 2.279246 1.223012 0.000000 4 C 1.396575 2.269755 3.422205 0.000000 5 O 2.253826 3.417846 4.491660 1.228263 0.000000 6 C 2.387008 2.359069 3.557214 1.513143 2.503151 7 H 3.340351 3.314842 4.470290 2.300580 2.982730 8 C 2.415150 1.525483 2.484231 2.387817 3.597224 9 H 3.334171 2.281009 2.922333 3.315278 4.491606 10 C 4.561848 4.202205 5.134942 3.856964 4.574024 11 H 5.594819 5.279285 6.179814 4.832925 5.414355 12 H 4.607294 4.240352 5.251496 3.749104 4.468380 13 C 4.568778 3.808351 4.459902 4.283682 5.249135 14 H 4.632529 3.692963 4.307745 4.368478 5.429149 15 H 5.595240 4.800224 5.319982 5.345570 6.268262 16 C 3.612674 2.747321 3.213522 3.740563 4.800868 17 H 4.262445 3.197150 3.243685 4.654300 5.754380 18 C 3.557550 3.604948 4.665306 2.730500 3.284318 19 H 4.222613 4.550016 5.661539 3.164621 3.297758 20 C 3.097949 3.254907 4.125613 2.748565 3.296727 21 H 3.323362 3.847330 4.673461 2.987209 3.160987 22 C 3.096368 2.743709 3.287928 3.281200 4.132332 23 H 3.307533 3.030392 3.238463 3.835443 4.603979 6 7 8 9 10 6 C 0.000000 7 H 1.085370 0.000000 8 C 1.466353 2.220126 0.000000 9 H 2.198582 2.529829 1.082145 0.000000 10 C 2.788385 2.996136 3.044857 3.470800 0.000000 11 H 3.820951 3.895076 4.134506 4.490269 1.096945 12 H 2.428017 2.257123 2.869605 3.080778 1.105024 13 C 3.200899 3.629098 2.731185 2.974496 1.462878 14 H 3.075583 3.328921 2.396442 2.242435 2.052988 15 H 4.286987 4.651589 3.792020 3.927093 2.105583 16 C 3.041218 3.827465 2.203016 2.719318 2.463571 17 H 4.018497 4.799253 2.915842 3.193546 3.447546 18 C 2.137821 2.622629 2.813791 3.603816 1.429262 19 H 2.826702 3.048324 3.825046 4.596818 2.143277 20 C 2.766766 3.608376 3.059001 4.034904 2.486158 21 H 3.454355 4.274824 3.931188 4.965601 3.423917 22 C 3.146171 4.104708 2.747542 3.620628 2.871872 23 H 4.003906 5.029552 3.491663 4.354485 3.943597 11 12 13 14 15 11 H 0.000000 12 H 1.779302 0.000000 13 C 2.114201 2.064351 0.000000 14 H 2.777241 2.067682 1.098163 0.000000 15 H 2.219978 2.800852 1.098195 1.792671 0.000000 16 C 3.299294 3.047585 1.446269 1.918376 2.184897 17 H 4.155093 4.016598 2.159498 2.436240 2.493905 18 C 2.201054 1.908973 2.408554 2.995109 3.235698 19 H 2.478483 2.459424 3.412233 4.002739 4.091954 20 C 3.177244 3.200700 2.846556 3.605389 3.582633 21 H 3.968388 4.105438 3.914113 4.689900 4.578334 22 C 3.643292 3.618073 2.473955 3.181591 3.142098 23 H 4.649795 4.704494 3.433475 4.107517 3.958375 16 17 18 19 20 16 C 0.000000 17 H 1.123542 0.000000 18 C 2.644088 3.757477 0.000000 19 H 3.778702 4.879015 1.156865 0.000000 20 C 2.398052 3.360726 1.430139 2.104265 0.000000 21 H 3.411136 4.281214 2.208619 2.394039 1.086759 22 C 1.425673 2.125834 2.376075 3.340813 1.384393 23 H 2.211157 2.454174 3.381418 4.239956 2.147872 21 22 23 21 H 0.000000 22 C 2.172072 0.000000 23 H 2.516356 1.087794 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.067315 0.109830 0.285253 2 6 0 -1.342271 1.193365 -0.240345 3 8 0 -1.676254 2.339954 0.023378 4 6 0 -1.507586 -1.070151 -0.209491 5 8 0 -2.009223 -2.138030 0.132013 6 6 0 -0.366711 -0.751871 -1.151140 7 1 0 -0.156367 -1.314105 -2.055394 8 6 0 -0.207116 0.705684 -1.135157 9 1 0 0.027994 1.208983 -2.063840 10 6 0 2.333725 -0.830730 -0.460835 11 1 0 3.319830 -1.282980 -0.298491 12 1 0 2.015764 -1.073909 -1.490807 13 6 0 2.420716 0.628074 -0.394991 14 1 0 2.158093 0.986830 -1.399125 15 1 0 3.449936 0.928698 -0.157582 16 6 0 1.347066 1.289942 0.312752 17 1 0 1.532379 2.382667 0.497025 18 6 0 1.177483 -1.346397 0.202477 19 1 0 1.260971 -2.487266 0.375064 20 6 0 0.692739 -0.742321 1.404730 21 1 0 0.237961 -1.325310 2.201189 22 6 0 0.757692 0.640180 1.436582 23 1 0 0.341361 1.187707 2.279303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454781 0.8982168 0.6788800 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3126513149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006147 0.003998 -0.001272 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.131691725126E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 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 8 -0.005418556 -0.006484355 0.001941089 2 6 -0.030989576 0.010874668 -0.011319949 3 8 0.013138668 0.003680577 0.002966392 4 6 -0.006757869 0.026053296 -0.013209875 5 8 -0.011421455 -0.012901729 -0.000125109 6 6 -0.010003221 -0.028517219 0.045679162 7 1 0.004303494 0.007471589 0.004054408 8 6 0.047599452 -0.001751782 0.022760881 9 1 -0.011328057 -0.006611044 0.003942754 10 6 -0.014993046 0.023240409 -0.028446655 11 1 0.005061308 0.011687361 0.016055504 12 1 -0.017219979 0.023116617 -0.020177826 13 6 -0.032213404 -0.008952228 -0.019632756 14 1 -0.030380589 0.005832169 -0.022736312 15 1 -0.010495443 -0.008994944 0.013387288 16 6 0.030075070 -0.040259000 0.025220297 17 1 0.007334292 0.002902875 -0.020519369 18 6 0.088286286 0.020912143 0.038900024 19 1 -0.005804732 -0.016746821 -0.025285381 20 6 -0.020723198 -0.012314998 -0.014031638 21 1 0.007345407 0.001067958 0.001221921 22 6 0.004348326 0.015852910 -0.000738720 23 1 0.000256823 -0.009158451 0.000093872 ------------------------------------------------------------------- Cartesian Forces: Max 0.088286286 RMS 0.021144752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049350722 RMS 0.009080510 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 --- -0.05199 -0.01618 -0.01069 0.00145 0.00330 Eigenvalues --- 0.00558 0.00622 0.00807 0.01008 0.01079 Eigenvalues --- 0.01423 0.01574 0.01867 0.01963 0.02185 Eigenvalues --- 0.02423 0.02446 0.02711 0.02829 0.02881 Eigenvalues --- 0.02955 0.02967 0.03292 0.03399 0.03708 Eigenvalues --- 0.04130 0.04419 0.05134 0.05568 0.05731 Eigenvalues --- 0.07344 0.08015 0.08526 0.09533 0.10529 Eigenvalues --- 0.10900 0.11035 0.11820 0.14309 0.14846 Eigenvalues --- 0.18825 0.19122 0.23465 0.24340 0.28414 Eigenvalues --- 0.29515 0.30852 0.33392 0.36864 0.37615 Eigenvalues --- 0.38717 0.39575 0.41442 0.41921 0.42621 Eigenvalues --- 0.43768 0.44255 0.48984 0.56120 0.67399 Eigenvalues --- 0.76059 1.00313 1.09534 Eigenvectors required to have negative eigenvalues: R9 R13 R8 A30 D88 1 0.55623 0.53837 -0.23323 0.12159 -0.12088 D91 D19 A37 D97 D98 1 -0.11869 0.11826 0.11204 0.11109 0.10868 RFO step: Lambda0=9.227074755D-03 Lambda=-6.23132577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02930130 RMS(Int)= 0.00129072 Iteration 2 RMS(Cart)= 0.00100867 RMS(Int)= 0.00076720 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00076720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65639 -0.01163 0.00000 0.00702 0.00693 2.66332 R2 2.63914 -0.00425 0.00000 0.01214 0.01214 2.65129 R3 2.31116 -0.00616 0.00000 -0.00141 -0.00141 2.30975 R4 2.88275 -0.02059 0.00000 -0.04720 -0.04726 2.83548 R5 2.32108 -0.01618 0.00000 -0.00593 -0.00593 2.31515 R6 2.85943 -0.02175 0.00000 -0.02503 -0.02496 2.83447 R7 2.05105 0.00943 0.00000 0.00693 0.00676 2.05781 R8 2.77101 -0.00096 0.00000 -0.01677 -0.01755 2.75346 R9 4.03990 -0.02358 0.00000 0.08092 0.08120 4.12110 R10 4.26535 -0.00245 0.00000 0.00213 0.00216 4.26751 R11 2.04496 0.00758 0.00000 0.00967 0.01004 2.05500 R12 4.52862 0.01600 0.00000 0.10080 0.10063 4.62925 R13 4.16310 -0.01635 0.00000 0.08428 0.08354 4.24664 R14 4.23759 -0.00269 0.00000 -0.03691 -0.03801 4.19958 R15 2.07293 0.01540 0.00000 0.01603 0.01603 2.08896 R16 2.08819 0.01958 0.00000 0.01642 0.01637 2.10457 R17 2.76444 0.04852 0.00000 0.03894 0.03954 2.80398 R18 2.70091 0.04935 0.00000 0.03859 0.03916 2.74008 R19 2.07523 0.01252 0.00000 0.01940 0.02096 2.09618 R20 2.07529 0.01575 0.00000 0.01613 0.01613 2.09142 R21 2.73305 0.03568 0.00000 0.02665 0.02730 2.76035 R22 2.12319 -0.00927 0.00000 -0.01622 -0.01622 2.10696 R23 2.69413 0.00270 0.00000 -0.03522 -0.03521 2.65893 R24 2.18616 -0.02316 0.00000 -0.05441 -0.05441 2.13175 R25 2.70257 0.00112 0.00000 -0.03007 -0.02990 2.67267 R26 2.05368 0.00707 0.00000 0.01078 0.01078 2.06446 R27 2.61612 0.00384 0.00000 0.01299 0.01318 2.62930 R28 2.05563 0.00776 0.00000 0.01032 0.01032 2.06595 A1 1.88819 -0.00175 0.00000 0.00645 0.00618 1.89437 A2 2.09575 -0.01576 0.00000 -0.03040 -0.03027 2.06548 A3 1.93555 0.00250 0.00000 -0.01849 -0.01873 1.91681 A4 2.25159 0.01325 0.00000 0.04894 0.04906 2.30064 A5 2.06281 -0.00713 0.00000 -0.01617 -0.01616 2.04665 A6 1.92295 0.00060 0.00000 -0.00951 -0.00956 1.91339 A7 2.29673 0.00658 0.00000 0.02593 0.02594 2.32267 A8 2.15991 -0.00376 0.00000 -0.01411 -0.01454 2.14537 A9 1.85913 -0.00020 0.00000 -0.00445 -0.00453 1.85461 A10 1.66301 -0.00666 0.00000 0.01198 0.01248 1.67549 A11 2.09774 0.00210 0.00000 0.02974 0.03017 2.12791 A12 1.81674 -0.00204 0.00000 -0.04701 -0.04748 1.76926 A13 1.76289 0.01237 0.00000 0.02162 0.02124 1.78412 A14 1.49370 0.01200 0.00000 0.02722 0.02558 1.51928 A15 1.81643 -0.00091 0.00000 0.02681 0.02737 1.84381 A16 2.11341 -0.00083 0.00000 -0.01179 -0.01630 2.09711 A17 2.43648 0.00268 0.00000 -0.04396 -0.04558 2.39090 A18 1.62549 -0.00538 0.00000 -0.02929 -0.02846 1.59703 A19 2.06757 0.00480 0.00000 0.05105 0.05058 2.11816 A20 1.79552 0.00310 0.00000 0.03107 0.03125 1.82677 A21 1.92577 0.00092 0.00000 -0.01372 -0.01402 1.91175 A22 1.86232 -0.00076 0.00000 -0.04601 -0.04590 1.81642 A23 0.85661 0.01008 0.00000 0.00757 0.00771 0.86432 A24 1.88166 -0.00416 0.00000 -0.01431 -0.01359 1.86807 A25 1.92945 0.01075 0.00000 0.01102 0.01055 1.94000 A26 2.10575 -0.00540 0.00000 -0.05488 -0.05494 2.05081 A27 1.85305 0.00163 0.00000 0.01129 0.01056 1.86360 A28 1.69149 0.00781 0.00000 0.04606 0.04551 1.73700 A29 1.96818 -0.01011 0.00000 0.01135 0.01126 1.97943 A30 2.13350 -0.01869 0.00000 -0.04550 -0.04576 2.08774 A31 1.84461 0.00019 0.00000 0.01893 0.01971 1.86431 A32 1.91606 0.00627 0.00000 0.01240 0.01185 1.92791 A33 2.02000 -0.00683 0.00000 -0.01080 -0.01184 2.00815 A34 1.90961 -0.00026 0.00000 -0.01551 -0.01532 1.89430 A35 1.69151 0.00291 0.00000 0.04692 0.04659 1.73810 A36 2.05406 -0.00222 0.00000 -0.04175 -0.04184 2.01221 A37 1.66794 -0.00939 0.00000 -0.04646 -0.04681 1.62112 A38 2.13008 -0.00899 0.00000 -0.05136 -0.05263 2.07744 A39 1.65161 -0.00163 0.00000 -0.03176 -0.03188 1.61973 A40 2.07383 -0.00350 0.00000 -0.04592 -0.04549 2.02834 A41 1.67657 -0.00441 0.00000 -0.00098 -0.00091 1.67565 A42 1.98548 -0.00165 0.00000 0.01146 0.00877 1.99426 A43 2.07610 0.00416 0.00000 0.01851 0.01837 2.09447 A44 1.96292 0.00483 0.00000 0.02817 0.02762 1.99054 A45 1.76211 -0.00668 0.00000 -0.04631 -0.04652 1.71559 A46 2.00517 -0.00041 0.00000 -0.03094 -0.03028 1.97489 A47 1.74161 -0.00614 0.00000 -0.02607 -0.02578 1.71583 A48 1.94621 0.00094 0.00000 0.03161 0.02933 1.97554 A49 2.10825 0.00213 0.00000 0.00583 0.00401 2.11226 A50 1.89188 0.00797 0.00000 0.04601 0.04483 1.93672 A51 2.13099 -0.00560 0.00000 -0.00935 -0.00946 2.12152 A52 2.01004 0.00837 0.00000 0.02444 0.02448 2.03452 A53 2.13944 -0.00309 0.00000 -0.01643 -0.01650 2.12293 A54 2.04473 0.00637 0.00000 0.00960 0.00948 2.05422 A55 2.14065 -0.00761 0.00000 -0.01062 -0.01061 2.13003 A56 2.09730 0.00108 0.00000 0.00053 0.00053 2.09783 D1 3.10380 -0.00197 0.00000 0.00982 0.01030 3.11410 D2 -0.01346 -0.00194 0.00000 0.00701 0.00723 -0.00623 D3 -3.13573 0.00221 0.00000 -0.00634 -0.00630 3.14116 D4 -0.02948 0.00363 0.00000 0.00058 0.00023 -0.02925 D5 0.05089 -0.00084 0.00000 -0.01134 -0.01142 0.03947 D6 2.43262 0.00467 0.00000 0.08586 0.08474 2.51736 D7 -2.22620 -0.00914 0.00000 -0.06327 -0.06053 -2.28673 D8 -1.90169 -0.00009 0.00000 0.00725 0.00776 -1.89393 D9 -3.06360 -0.00028 0.00000 -0.01292 -0.01341 -3.07701 D10 -0.68187 0.00524 0.00000 0.08429 0.08276 -0.59911 D11 0.94249 -0.00858 0.00000 -0.06484 -0.06251 0.87998 D12 1.26700 0.00047 0.00000 0.00568 0.00577 1.27278 D13 -2.48646 -0.00231 0.00000 -0.03744 -0.03715 -2.52362 D14 0.06185 -0.00429 0.00000 -0.00851 -0.00813 0.05371 D15 1.86206 0.00657 0.00000 0.01750 0.01760 1.87967 D16 0.61347 -0.00103 0.00000 -0.03060 -0.03056 0.58291 D17 -3.12141 -0.00301 0.00000 -0.00167 -0.00154 -3.12295 D18 -1.32119 0.00784 0.00000 0.02433 0.02420 -1.29700 D19 -2.44361 -0.00072 0.00000 -0.02334 -0.02511 -2.46872 D20 1.36688 0.00261 0.00000 -0.04253 -0.04442 1.32246 D21 -0.58699 -0.01259 0.00000 -0.05060 -0.05082 -0.63781 D22 -0.06468 0.00282 0.00000 0.01017 0.01020 -0.05448 D23 -2.47073 0.00037 0.00000 -0.05093 -0.05174 -2.52247 D24 2.54662 0.00841 0.00000 0.00169 0.00144 2.54806 D25 1.65975 -0.00324 0.00000 -0.01555 -0.01482 1.64492 D26 2.50910 -0.00143 0.00000 0.02048 0.02072 2.52982 D27 0.10304 -0.00388 0.00000 -0.04062 -0.04122 0.06182 D28 -1.16279 0.00415 0.00000 0.01200 0.01196 -1.15083 D29 -2.04966 -0.00750 0.00000 -0.00524 -0.00430 -2.05397 D30 -1.79164 0.00591 0.00000 -0.00873 -0.00909 -1.80074 D31 2.08549 0.00346 0.00000 -0.06983 -0.07104 2.01445 D32 0.81965 0.01149 0.00000 -0.01721 -0.01785 0.80180 D33 -0.06722 -0.00016 0.00000 -0.03445 -0.03412 -0.10133 D34 -2.93674 -0.00745 0.00000 0.02560 0.02484 -2.91190 D35 1.25024 -0.00406 0.00000 0.03272 0.03222 1.28247 D36 -0.76845 -0.00960 0.00000 0.00693 0.00692 -0.76153 D37 1.13399 -0.00024 0.00000 0.05043 0.04955 1.18354 D38 -0.96221 0.00315 0.00000 0.05755 0.05694 -0.90527 D39 -2.98090 -0.00239 0.00000 0.03176 0.03163 -2.94927 D40 -1.05190 -0.00723 0.00000 0.02729 0.02688 -1.02502 D41 3.13509 -0.00384 0.00000 0.03441 0.03426 -3.11383 D42 1.11640 -0.00938 0.00000 0.00862 0.00896 1.12535 D43 0.34473 0.00016 0.00000 0.07137 0.07147 0.41620 D44 1.03772 0.00927 0.00000 0.09931 0.09628 1.13400 D45 -1.24522 0.00216 0.00000 0.04843 0.04814 -1.19708 D46 0.60280 0.00069 0.00000 0.00422 0.00408 0.60688 D47 2.97426 0.00676 0.00000 0.06877 0.06984 3.04410 D48 -1.20766 0.00218 0.00000 0.04178 0.04310 -1.16456 D49 0.88335 0.00349 0.00000 0.05544 0.05642 0.93977 D50 1.11965 0.00975 0.00000 0.05388 0.05367 1.17332 D51 -3.06227 0.00517 0.00000 0.02689 0.02693 -3.03535 D52 -0.97127 0.00648 0.00000 0.04055 0.04025 -0.93102 D53 -1.14813 0.00353 0.00000 0.03214 0.03215 -1.11598 D54 0.95314 -0.00105 0.00000 0.00515 0.00541 0.95854 D55 3.04414 0.00025 0.00000 0.01881 0.01873 3.06287 D56 -0.44435 0.00249 0.00000 -0.00366 -0.00354 -0.44788 D57 1.65692 -0.00209 0.00000 -0.03064 -0.03028 1.62664 D58 -2.53526 -0.00078 0.00000 -0.01698 -0.01695 -2.55221 D59 2.61226 -0.00620 0.00000 -0.04741 -0.04682 2.56544 D60 -1.60284 0.00509 0.00000 -0.03588 -0.03596 -1.63880 D61 0.42475 -0.00236 0.00000 -0.00288 -0.00188 0.42287 D62 2.01829 0.00520 0.00000 -0.02962 -0.02910 1.98919 D63 -0.03942 0.00221 0.00000 -0.02817 -0.02833 -0.06775 D64 -2.41629 0.00584 0.00000 0.03259 0.03295 -2.38334 D65 -0.01797 0.00369 0.00000 -0.02470 -0.02447 -0.04244 D66 -2.07568 0.00070 0.00000 -0.02325 -0.02370 -2.09938 D67 1.83064 0.00432 0.00000 0.03751 0.03758 1.86822 D68 -1.84937 -0.00205 0.00000 -0.08859 -0.08837 -1.93774 D69 2.37611 -0.00503 0.00000 -0.08714 -0.08761 2.28850 D70 -0.00076 -0.00141 0.00000 -0.02638 -0.02632 -0.02709 D71 -2.69226 -0.00471 0.00000 -0.01420 -0.01326 -2.70552 D72 -0.55449 -0.00868 0.00000 -0.06279 -0.06271 -0.61720 D73 1.69757 0.00663 0.00000 0.04766 0.04821 1.74578 D74 -0.67693 -0.00651 0.00000 -0.02185 -0.02193 -0.69887 D75 1.46084 -0.01049 0.00000 -0.07043 -0.07138 1.38946 D76 -2.57029 0.00483 0.00000 0.04002 0.03953 -2.53075 D77 1.25696 -0.00373 0.00000 0.01691 0.01731 1.27427 D78 -2.88845 -0.00771 0.00000 -0.03168 -0.03214 -2.92059 D79 -0.63640 0.00761 0.00000 0.07877 0.07878 -0.55762 D80 1.36378 -0.00019 0.00000 -0.01296 -0.01310 1.35068 D81 1.43002 0.00026 0.00000 -0.01986 -0.01986 1.41016 D82 -2.85738 0.00715 0.00000 0.00416 0.00376 -2.85362 D83 -2.79115 0.00760 0.00000 -0.00275 -0.00300 -2.79415 D84 -0.71730 0.00600 0.00000 -0.02518 -0.02616 -0.74346 D85 -0.65106 0.00645 0.00000 -0.03209 -0.03292 -0.68398 D86 -1.14475 0.00169 0.00000 -0.01139 -0.01093 -1.15568 D87 2.96828 0.00738 0.00000 0.05615 0.05649 3.02478 D88 0.59266 -0.00361 0.00000 -0.02753 -0.02770 0.56496 D89 0.79523 0.00139 0.00000 0.03349 0.03453 0.82976 D90 -1.37492 0.00708 0.00000 0.10103 0.10195 -1.27297 D91 2.53264 -0.00391 0.00000 0.01735 0.01775 2.55040 D92 2.82358 0.00208 0.00000 0.02876 0.02852 2.85210 D93 0.65343 0.00777 0.00000 0.09629 0.09595 0.74938 D94 -1.72219 -0.00322 0.00000 0.01262 0.01175 -1.71044 D95 1.15023 -0.00536 0.00000 0.00442 0.00427 1.15449 D96 -1.95740 0.00005 0.00000 0.02088 0.02068 -1.93672 D97 -0.57266 -0.00174 0.00000 0.03823 0.03852 -0.53414 D98 2.60290 0.00368 0.00000 0.05470 0.05493 2.65783 D99 -2.95746 -0.00996 0.00000 -0.03768 -0.03786 -2.99531 D100 0.21810 -0.00454 0.00000 -0.02122 -0.02144 0.19666 D101 1.83826 0.00444 0.00000 -0.00604 -0.00628 1.83198 D102 -1.22590 0.00914 0.00000 0.01355 0.01325 -1.21266 D103 -2.54054 -0.00717 0.00000 -0.07861 -0.07891 -2.61945 D104 0.67848 -0.00248 0.00000 -0.05903 -0.05938 0.61910 D105 -0.26474 0.00474 0.00000 0.02328 0.02356 -0.24118 D106 2.95429 0.00944 0.00000 0.04287 0.04309 2.99738 D107 -0.04852 0.00060 0.00000 -0.00572 -0.00569 -0.05422 D108 3.05999 -0.00486 0.00000 -0.02199 -0.02202 3.03797 D109 -3.11227 0.00544 0.00000 0.01361 0.01351 -3.09876 D110 -0.00376 -0.00002 0.00000 -0.00266 -0.00282 -0.00658 Item Value Threshold Converged? Maximum Force 0.049351 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.128951 0.001800 NO RMS Displacement 0.029322 0.001200 NO Predicted change in Energy=-2.613827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.718724 0.578634 -3.309835 2 6 0 -10.042079 0.143555 -3.523727 3 8 0 -10.258783 -1.058775 -3.560821 4 6 0 -8.699671 1.981153 -3.341240 5 8 0 -7.618562 2.531698 -3.170842 6 6 0 -10.078043 2.497466 -3.629887 7 1 0 -10.263135 3.387406 -4.229514 8 6 0 -10.945636 1.328808 -3.697460 9 1 0 -11.779580 1.282560 -4.393853 10 6 0 -11.895037 3.460896 -1.748081 11 1 0 -12.360209 4.212361 -1.084087 12 1 0 -11.926047 3.874936 -2.781479 13 6 0 -12.681675 2.202917 -1.766933 14 1 0 -13.089457 2.094746 -2.792825 15 1 0 -13.528120 2.265242 -1.056648 16 6 0 -11.890671 0.977377 -1.689123 17 1 0 -12.496306 0.046968 -1.585807 18 6 0 -10.466979 3.245561 -1.618684 19 1 0 -9.895665 4.187965 -1.377803 20 6 0 -9.958819 2.145371 -0.889539 21 1 0 -8.996561 2.196044 -0.374788 22 6 0 -10.686988 0.961895 -0.960648 23 1 0 -10.298976 0.049061 -0.500880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409366 0.000000 3 O 2.261832 1.222266 0.000000 4 C 1.403000 2.283008 3.423479 0.000000 5 O 2.245915 3.420700 4.473740 1.225126 0.000000 6 C 2.373205 2.356578 3.561501 1.499936 2.502188 7 H 3.334700 3.327097 4.496187 2.282762 2.974356 8 C 2.381628 1.500474 2.488169 2.365757 3.576827 9 H 3.322567 2.252413 2.913523 3.328944 4.513333 10 C 4.564589 4.194176 5.137195 3.864991 4.601728 11 H 5.605207 5.280222 6.191533 4.844850 5.446320 12 H 4.629438 4.245406 5.265800 3.782757 4.528833 13 C 4.552343 3.780841 4.441517 4.287654 5.264426 14 H 4.655020 3.691596 4.306650 4.425369 5.501320 15 H 5.572414 4.768701 5.292309 5.349205 6.282014 16 C 3.584265 2.734652 3.211266 3.730890 4.781457 17 H 4.186296 3.128593 3.182744 4.608368 5.699001 18 C 3.609555 3.664992 4.726790 2.772960 3.321487 19 H 4.259720 4.580794 5.694357 3.186771 3.338175 20 C 3.138524 3.309553 4.182377 2.761025 3.290957 21 H 3.362694 3.901491 4.726294 2.989006 3.135198 22 C 3.088629 2.766759 3.320747 3.264281 4.094445 23 H 3.266171 3.035214 3.254559 3.789248 4.525130 6 7 8 9 10 6 C 0.000000 7 H 1.088947 0.000000 8 C 1.457068 2.233096 0.000000 9 H 2.225953 2.599421 1.087458 0.000000 10 C 2.787625 2.970861 3.040928 3.429079 0.000000 11 H 3.824950 3.869364 4.140727 4.458185 1.105429 12 H 2.456082 2.258267 2.878020 3.056406 1.113688 13 C 3.215005 3.649200 2.739495 2.926011 1.483801 14 H 3.151424 3.423907 2.449693 2.222322 2.093919 15 H 4.310281 4.688972 3.810515 3.893584 2.138838 16 C 3.059878 3.861438 2.247223 2.724159 2.484222 17 H 4.003898 4.809862 2.916637 3.150478 3.470268 18 C 2.180792 2.622615 2.867815 3.643880 1.449987 19 H 2.821867 2.984659 3.828581 4.592066 2.159450 20 C 2.765446 3.576408 3.086260 4.042256 2.493319 21 H 3.443273 4.228767 3.948562 4.973181 3.447745 22 C 3.139049 4.092462 2.773385 3.617109 2.885210 23 H 3.979219 5.004852 3.503433 4.343840 3.967813 11 12 13 14 15 11 H 0.000000 12 H 1.784234 0.000000 13 C 2.146505 2.096646 0.000000 14 H 2.817070 2.126671 1.109253 0.000000 15 H 2.270692 2.851806 1.106733 1.798835 0.000000 16 C 3.324403 3.096827 1.460715 1.975793 2.177122 17 H 4.197707 4.050700 2.171470 2.449922 2.503076 18 C 2.191990 1.969032 2.452338 3.095218 3.263050 19 H 2.482104 2.488121 3.442919 4.072366 4.122467 20 C 3.174425 3.231226 2.861307 3.664145 3.575221 21 H 3.985319 4.146411 3.939312 4.754889 4.583094 22 C 3.657928 3.651917 2.483749 3.226776 3.127293 23 H 4.682081 4.741921 3.452425 4.150256 3.955718 16 17 18 19 20 16 C 0.000000 17 H 1.114957 0.000000 18 C 2.678902 3.788172 0.000000 19 H 3.792736 4.894329 1.128073 0.000000 20 C 2.394911 3.365549 1.414318 2.101091 0.000000 21 H 3.404189 4.281742 2.193374 2.404615 1.092464 22 C 1.407043 2.121685 2.386743 3.347796 1.391366 23 H 2.192530 2.450578 3.390475 4.249962 2.158999 21 22 23 21 H 0.000000 22 C 2.173453 0.000000 23 H 2.514303 1.093255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.062451 0.101028 0.271571 2 6 0 -1.344714 1.194912 -0.252436 3 8 0 -1.710740 2.323460 0.041400 4 6 0 -1.493936 -1.083005 -0.221647 5 8 0 -1.999168 -2.139951 0.136877 6 6 0 -0.364896 -0.750627 -1.151486 7 1 0 -0.136883 -1.338366 -2.039393 8 6 0 -0.235782 0.700604 -1.134111 9 1 0 0.039707 1.255025 -2.028141 10 6 0 2.348029 -0.776863 -0.511017 11 1 0 3.346861 -1.225512 -0.359284 12 1 0 2.044011 -1.004044 -1.558042 13 6 0 2.401166 0.701169 -0.391589 14 1 0 2.164931 1.112852 -1.394162 15 1 0 3.418919 1.029985 -0.107130 16 6 0 1.313947 1.299070 0.379227 17 1 0 1.428614 2.393202 0.560489 18 6 0 1.231849 -1.372398 0.197462 19 1 0 1.316394 -2.492795 0.298012 20 6 0 0.731326 -0.793885 1.387040 21 1 0 0.271378 -1.402371 2.169133 22 6 0 0.746223 0.595618 1.457473 23 1 0 0.285673 1.108150 2.306243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381830 0.8943369 0.6767429 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6323193794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008181 -0.000622 -0.006726 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.101560597466E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 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 8 -0.001966454 -0.003958697 0.001907901 2 6 -0.014047957 0.007965252 -0.005188918 3 8 0.007941994 0.002007412 0.001595970 4 6 -0.003799784 0.012954647 -0.007701502 5 8 -0.006839037 -0.007318995 -0.000401518 6 6 -0.018491905 -0.035265808 0.022646823 7 1 0.002045324 0.005045559 0.006717704 8 6 0.040011202 0.013469353 0.007573163 9 1 -0.008386214 -0.002269067 0.007349857 10 6 -0.007961730 0.011872365 -0.027712785 11 1 0.004236875 0.005943001 0.011704379 12 1 -0.013546457 0.015605941 -0.012579943 13 6 -0.017313376 -0.005138818 -0.019566062 14 1 -0.021907679 0.005396721 -0.012770988 15 1 -0.004854932 -0.006240933 0.009405263 16 6 0.016855170 -0.023896357 0.028311537 17 1 0.004665715 0.000774526 -0.017389853 18 6 0.051013099 0.009490602 0.040037552 19 1 -0.000710040 -0.006440196 -0.019623728 20 6 -0.012253856 -0.003422525 -0.012083323 21 1 0.004817579 0.000361970 -0.000116458 22 6 -0.000312149 0.008679884 -0.001043394 23 1 0.000804613 -0.005615837 -0.001071675 ------------------------------------------------------------------- Cartesian Forces: Max 0.051013099 RMS 0.014886110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030437401 RMS 0.005843861 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06355 -0.01228 0.00039 0.00147 0.00328 Eigenvalues --- 0.00558 0.00733 0.00839 0.01052 0.01137 Eigenvalues --- 0.01420 0.01632 0.01897 0.01991 0.02163 Eigenvalues --- 0.02415 0.02457 0.02717 0.02824 0.02898 Eigenvalues --- 0.02959 0.03050 0.03284 0.03454 0.03722 Eigenvalues --- 0.04122 0.04563 0.05191 0.05557 0.05723 Eigenvalues --- 0.07540 0.08253 0.08490 0.09659 0.10545 Eigenvalues --- 0.10893 0.11004 0.12456 0.14371 0.14877 Eigenvalues --- 0.19108 0.19136 0.23527 0.24733 0.28419 Eigenvalues --- 0.29411 0.30818 0.33287 0.36879 0.37545 Eigenvalues --- 0.38595 0.39579 0.41435 0.41916 0.42628 Eigenvalues --- 0.43754 0.44345 0.48906 0.55993 0.67339 Eigenvalues --- 0.76075 1.00310 1.09533 Eigenvectors required to have negative eigenvalues: R9 R13 R8 D98 D88 1 0.53947 0.52973 -0.25011 0.11818 -0.11372 D103 D97 R23 D104 A45 1 -0.11309 0.11265 -0.10257 -0.10186 -0.10108 RFO step: Lambda0=5.064642891D-08 Lambda=-3.76357422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03239868 RMS(Int)= 0.00105223 Iteration 2 RMS(Cart)= 0.00087307 RMS(Int)= 0.00060469 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00060469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 -0.00911 0.00000 -0.00417 -0.00414 2.65917 R2 2.65129 -0.00562 0.00000 0.00556 0.00560 2.65688 R3 2.30975 -0.00343 0.00000 -0.00242 -0.00242 2.30733 R4 2.83548 -0.00837 0.00000 0.02334 0.02332 2.85881 R5 2.31515 -0.00938 0.00000 -0.00398 -0.00398 2.31117 R6 2.83447 -0.01060 0.00000 -0.00370 -0.00371 2.83076 R7 2.05781 0.00501 0.00000 0.00417 0.00427 2.06208 R8 2.75346 -0.01676 0.00000 -0.05969 -0.06027 2.69318 R9 4.12110 -0.01246 0.00000 0.06966 0.07050 4.19160 R10 4.26751 -0.00219 0.00000 -0.02093 -0.02099 4.24652 R11 2.05500 0.00326 0.00000 0.00366 0.00411 2.05911 R12 4.62925 0.01207 0.00000 0.09325 0.09240 4.72165 R13 4.24664 -0.00820 0.00000 -0.15607 -0.15851 4.08813 R14 4.19958 -0.00281 0.00000 0.01231 0.01382 4.21340 R15 2.08896 0.00929 0.00000 0.01065 0.01065 2.09961 R16 2.10457 0.01170 0.00000 0.01134 0.01100 2.11556 R17 2.80398 0.02677 0.00000 0.02503 0.02523 2.82921 R18 2.74008 0.03044 0.00000 0.02462 0.02492 2.76500 R19 2.09618 0.00668 0.00000 0.00772 0.00904 2.10522 R20 2.09142 0.00940 0.00000 0.01017 0.01017 2.10159 R21 2.76035 0.02150 0.00000 0.02234 0.02223 2.78258 R22 2.10696 -0.00479 0.00000 -0.00880 -0.00880 2.09816 R23 2.65893 -0.00040 0.00000 -0.00478 -0.00494 2.65399 R24 2.13175 -0.00993 0.00000 -0.01827 -0.01827 2.11348 R25 2.67267 -0.00324 0.00000 -0.02266 -0.02220 2.65047 R26 2.06446 0.00421 0.00000 0.00674 0.00674 2.07119 R27 2.62930 0.00393 0.00000 0.00273 0.00303 2.63234 R28 2.06595 0.00452 0.00000 0.00588 0.00588 2.07183 A1 1.89437 -0.00556 0.00000 -0.00652 -0.00657 1.88779 A2 2.06548 -0.01036 0.00000 -0.01102 -0.01096 2.05451 A3 1.91681 0.00308 0.00000 -0.00462 -0.00471 1.91210 A4 2.30064 0.00727 0.00000 0.01558 0.01562 2.31627 A5 2.04665 -0.00512 0.00000 -0.00915 -0.00912 2.03753 A6 1.91339 0.00205 0.00000 -0.00530 -0.00538 1.90801 A7 2.32267 0.00310 0.00000 0.01463 0.01466 2.33733 A8 2.14537 -0.00298 0.00000 -0.02690 -0.02793 2.11744 A9 1.85461 0.00121 0.00000 0.01654 0.01676 1.87136 A10 1.67549 -0.00462 0.00000 -0.01522 -0.01568 1.65980 A11 2.12791 0.00095 0.00000 0.02806 0.02827 2.15618 A12 1.76926 -0.00284 0.00000 -0.03403 -0.03416 1.73511 A13 1.78412 0.00927 0.00000 0.02133 0.02090 1.80503 A14 1.51928 0.00904 0.00000 0.04068 0.04093 1.56021 A15 1.84381 -0.00063 0.00000 0.00029 0.00026 1.84407 A16 2.09711 0.00007 0.00000 -0.00332 -0.00359 2.09352 A17 2.39090 0.00079 0.00000 0.03327 0.03339 2.42429 A18 1.59703 -0.00378 0.00000 0.00751 0.00788 1.60491 A19 2.11816 0.00290 0.00000 0.01797 0.01845 2.13661 A20 1.82677 0.00284 0.00000 -0.01597 -0.01671 1.81006 A21 1.91175 0.00157 0.00000 0.01028 0.01024 1.92199 A22 1.81642 -0.00184 0.00000 -0.03692 -0.03781 1.77861 A23 0.86432 0.00607 0.00000 0.02220 0.02178 0.88610 A24 1.86807 -0.00255 0.00000 -0.00622 -0.00568 1.86239 A25 1.94000 0.00736 0.00000 0.01206 0.01147 1.95147 A26 2.05081 -0.00465 0.00000 -0.04260 -0.04260 2.00821 A27 1.86360 -0.00013 0.00000 -0.00481 -0.00478 1.85883 A28 1.73700 0.00685 0.00000 0.04243 0.04175 1.77875 A29 1.97943 -0.00647 0.00000 0.00463 0.00507 1.98450 A30 2.08774 -0.01365 0.00000 -0.04710 -0.04740 2.04034 A31 1.86431 -0.00099 0.00000 0.00804 0.00663 1.87094 A32 1.92791 0.00456 0.00000 0.00804 0.00805 1.93595 A33 2.00815 -0.00418 0.00000 -0.01342 -0.01347 1.99469 A34 1.89430 -0.00008 0.00000 -0.01101 -0.01018 1.88411 A35 1.73810 0.00339 0.00000 0.03918 0.04045 1.77855 A36 2.01221 -0.00263 0.00000 -0.02534 -0.02635 1.98587 A37 1.62112 -0.00668 0.00000 -0.07512 -0.07480 1.54632 A38 2.07744 -0.00717 0.00000 -0.08749 -0.08824 1.98920 A39 1.61973 -0.00170 0.00000 0.02981 0.02955 1.64929 A40 2.02834 -0.00280 0.00000 -0.06225 -0.06282 1.96552 A41 1.67565 -0.00375 0.00000 0.00703 0.00766 1.68331 A42 1.99426 -0.00120 0.00000 0.00413 0.00466 1.99892 A43 2.09447 0.00321 0.00000 -0.00061 -0.00105 2.09342 A44 1.99054 0.00360 0.00000 0.01223 0.01191 2.00245 A45 1.71559 -0.00528 0.00000 -0.04524 -0.04521 1.67038 A46 1.97489 -0.00055 0.00000 -0.00854 -0.00791 1.96698 A47 1.71583 -0.00499 0.00000 -0.03682 -0.03701 1.67882 A48 1.97554 0.00001 0.00000 0.01502 0.01320 1.98874 A49 2.11226 0.00251 0.00000 0.00599 0.00422 2.11648 A50 1.93672 0.00553 0.00000 0.04481 0.04401 1.98073 A51 2.12152 -0.00320 0.00000 -0.00563 -0.00599 2.11553 A52 2.03452 0.00465 0.00000 0.01180 0.01242 2.04694 A53 2.12293 -0.00174 0.00000 -0.00746 -0.00783 2.11510 A54 2.05422 0.00340 0.00000 0.00266 0.00263 2.05684 A55 2.13003 -0.00437 0.00000 -0.00838 -0.00848 2.12155 A56 2.09783 0.00078 0.00000 0.00463 0.00448 2.10231 D1 3.11410 -0.00159 0.00000 -0.00454 -0.00422 3.10988 D2 -0.00623 -0.00142 0.00000 -0.00267 -0.00256 -0.00878 D3 3.14116 0.00206 0.00000 0.00098 0.00094 -3.14108 D4 -0.02925 0.00277 0.00000 0.00675 0.00653 -0.02272 D5 0.03947 -0.00043 0.00000 -0.00166 -0.00168 0.03779 D6 2.51736 0.00367 0.00000 0.02464 0.02532 2.54268 D7 -2.28673 -0.00618 0.00000 -0.01625 -0.01571 -2.30244 D8 -1.89393 -0.00082 0.00000 -0.01479 -0.01491 -1.90884 D9 -3.07701 0.00008 0.00000 0.00105 0.00083 -3.07618 D10 -0.59911 0.00417 0.00000 0.02736 0.02783 -0.57129 D11 0.87998 -0.00568 0.00000 -0.01354 -0.01320 0.86678 D12 1.27278 -0.00031 0.00000 -0.01208 -0.01240 1.26038 D13 -2.52362 -0.00212 0.00000 -0.04757 -0.04683 -2.57045 D14 0.05371 -0.00289 0.00000 -0.00686 -0.00675 0.04697 D15 1.87967 0.00561 0.00000 0.01376 0.01317 1.89283 D16 0.58291 -0.00146 0.00000 -0.04120 -0.04056 0.54235 D17 -3.12295 -0.00223 0.00000 -0.00049 -0.00047 -3.12342 D18 -1.29700 0.00628 0.00000 0.02013 0.01944 -1.27756 D19 -2.46872 0.00014 0.00000 0.03887 0.03735 -2.43137 D20 1.32246 0.00125 0.00000 -0.00038 -0.00140 1.32106 D21 -0.63781 -0.00882 0.00000 -0.01501 -0.01491 -0.65272 D22 -0.05448 0.00204 0.00000 0.00498 0.00492 -0.04955 D23 -2.52247 -0.00077 0.00000 -0.01159 -0.01228 -2.53475 D24 2.54806 0.00534 0.00000 0.03703 0.03644 2.58450 D25 1.64492 -0.00189 0.00000 0.01681 0.01720 1.66212 D26 2.52982 -0.00029 0.00000 0.02332 0.02357 2.55339 D27 0.06182 -0.00310 0.00000 0.00676 0.00637 0.06819 D28 -1.15083 0.00301 0.00000 0.05537 0.05509 -1.09574 D29 -2.05397 -0.00423 0.00000 0.03516 0.03585 -2.01812 D30 -1.80074 0.00358 0.00000 0.00973 0.00993 -1.79081 D31 2.01445 0.00077 0.00000 -0.00684 -0.00728 2.00718 D32 0.80180 0.00688 0.00000 0.04178 0.04145 0.84325 D33 -0.10133 -0.00035 0.00000 0.02157 0.02220 -0.07913 D34 -2.91190 -0.00624 0.00000 -0.03341 -0.03414 -2.94605 D35 1.28247 -0.00299 0.00000 -0.02134 -0.02129 1.26118 D36 -0.76153 -0.00638 0.00000 -0.04930 -0.04864 -0.81017 D37 1.18354 -0.00084 0.00000 0.00911 0.00783 1.19137 D38 -0.90527 0.00241 0.00000 0.02118 0.02068 -0.88459 D39 -2.94927 -0.00098 0.00000 -0.00677 -0.00667 -2.95594 D40 -1.02502 -0.00451 0.00000 -0.01635 -0.01723 -1.04225 D41 -3.11383 -0.00126 0.00000 -0.00427 -0.00438 -3.11821 D42 1.12535 -0.00465 0.00000 -0.03223 -0.03173 1.09362 D43 0.41620 0.00078 0.00000 -0.00981 -0.00901 0.40719 D44 1.13400 0.00493 0.00000 -0.02441 -0.02429 1.10971 D45 -1.19708 0.00020 0.00000 -0.04333 -0.04256 -1.23964 D46 0.60688 0.00035 0.00000 -0.01531 -0.01480 0.59208 D47 3.04410 0.00437 0.00000 -0.00848 -0.00822 3.03588 D48 -1.16456 0.00107 0.00000 -0.00649 -0.00684 -1.17140 D49 0.93977 0.00182 0.00000 -0.01321 -0.01310 0.92667 D50 1.17332 0.00626 0.00000 -0.01305 -0.01303 1.16029 D51 -3.03535 0.00296 0.00000 -0.01106 -0.01165 -3.04699 D52 -0.93102 0.00371 0.00000 -0.01778 -0.01790 -0.94892 D53 -1.11598 0.00293 0.00000 -0.01647 -0.01636 -1.13234 D54 0.95854 -0.00037 0.00000 -0.01448 -0.01497 0.94357 D55 3.06287 0.00038 0.00000 -0.02120 -0.02123 3.04164 D56 -0.44788 0.00184 0.00000 0.01019 0.01067 -0.43721 D57 1.62664 -0.00146 0.00000 0.01219 0.01205 1.63870 D58 -2.55221 -0.00071 0.00000 0.00546 0.00580 -2.54642 D59 2.56544 -0.00392 0.00000 0.01938 0.01948 2.58492 D60 -1.63880 0.00328 0.00000 0.02775 0.02745 -1.61135 D61 0.42287 -0.00094 0.00000 0.04946 0.04984 0.47271 D62 1.98919 0.00339 0.00000 -0.03494 -0.03496 1.95423 D63 -0.06775 0.00159 0.00000 -0.03079 -0.03102 -0.09877 D64 -2.38334 0.00485 0.00000 0.01064 0.01124 -2.37210 D65 -0.04244 0.00262 0.00000 -0.03109 -0.03141 -0.07385 D66 -2.09938 0.00083 0.00000 -0.02694 -0.02747 -2.12685 D67 1.86822 0.00408 0.00000 0.01450 0.01479 1.88301 D68 -1.93774 -0.00242 0.00000 -0.08080 -0.08080 -2.01854 D69 2.28850 -0.00421 0.00000 -0.07665 -0.07686 2.21164 D70 -0.02709 -0.00096 0.00000 -0.03521 -0.03460 -0.06169 D71 -2.70552 -0.00419 0.00000 -0.04892 -0.04860 -2.75412 D72 -0.61720 -0.00787 0.00000 -0.07873 -0.07828 -0.69547 D73 1.74578 0.00455 0.00000 0.02361 0.02395 1.76973 D74 -0.69887 -0.00479 0.00000 -0.04694 -0.04768 -0.74655 D75 1.38946 -0.00847 0.00000 -0.07675 -0.07737 1.31209 D76 -2.53075 0.00395 0.00000 0.02558 0.02487 -2.50589 D77 1.27427 -0.00360 0.00000 -0.02778 -0.02789 1.24638 D78 -2.92059 -0.00727 0.00000 -0.05759 -0.05757 -2.97816 D79 -0.55762 0.00514 0.00000 0.04475 0.04466 -0.51295 D80 1.35068 -0.00031 0.00000 0.04360 0.04341 1.39409 D81 1.41016 0.00020 0.00000 0.07384 0.07262 1.48278 D82 -2.85362 0.00450 0.00000 0.05167 0.05110 -2.80252 D83 -2.79415 0.00501 0.00000 0.08192 0.08031 -2.71384 D84 -0.74346 0.00317 0.00000 0.03801 0.03706 -0.70639 D85 -0.68398 0.00368 0.00000 0.06825 0.06628 -0.61770 D86 -1.15568 0.00227 0.00000 -0.00437 -0.00512 -1.16080 D87 3.02478 0.00678 0.00000 0.04901 0.04892 3.07370 D88 0.56496 -0.00266 0.00000 0.02135 0.02123 0.58618 D89 0.82976 0.00146 0.00000 0.02274 0.02099 0.85074 D90 -1.27297 0.00598 0.00000 0.07612 0.07503 -1.19794 D91 2.55040 -0.00346 0.00000 0.04846 0.04733 2.59773 D92 2.85210 0.00233 0.00000 0.02295 0.02182 2.87392 D93 0.74938 0.00685 0.00000 0.07633 0.07586 0.82524 D94 -1.71044 -0.00259 0.00000 0.04867 0.04816 -1.66228 D95 1.15449 -0.00402 0.00000 0.02135 0.02124 1.17574 D96 -1.93672 0.00034 0.00000 0.04611 0.04614 -1.89058 D97 -0.53414 -0.00037 0.00000 -0.01753 -0.01771 -0.55185 D98 2.65783 0.00398 0.00000 0.00723 0.00719 2.66502 D99 -2.99531 -0.00805 0.00000 -0.04221 -0.04281 -3.03813 D100 0.19666 -0.00370 0.00000 -0.01745 -0.01791 0.17874 D101 1.83198 0.00275 0.00000 0.02722 0.02694 1.85892 D102 -1.21266 0.00622 0.00000 0.04249 0.04236 -1.17029 D103 -2.61945 -0.00615 0.00000 -0.04992 -0.05014 -2.66959 D104 0.61910 -0.00268 0.00000 -0.03464 -0.03472 0.58438 D105 -0.24118 0.00387 0.00000 0.03906 0.03961 -0.20157 D106 2.99738 0.00734 0.00000 0.05434 0.05503 3.05240 D107 -0.05422 0.00074 0.00000 0.01825 0.01828 -0.03593 D108 3.03797 -0.00369 0.00000 -0.00643 -0.00672 3.03125 D109 -3.09876 0.00430 0.00000 0.03342 0.03359 -3.06518 D110 -0.00658 -0.00013 0.00000 0.00875 0.00858 0.00200 Item Value Threshold Converged? Maximum Force 0.030437 0.000450 NO RMS Force 0.005844 0.000300 NO Maximum Displacement 0.217692 0.001800 NO RMS Displacement 0.032576 0.001200 NO Predicted change in Energy=-1.745305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.711573 0.577248 -3.283065 2 6 0 -10.029310 0.125215 -3.481487 3 8 0 -10.219192 -1.080771 -3.500139 4 6 0 -8.717060 1.982086 -3.339003 5 8 0 -7.641294 2.543176 -3.185105 6 6 0 -10.108425 2.461541 -3.618558 7 1 0 -10.290367 3.366119 -4.201113 8 6 0 -10.949301 1.311856 -3.666172 9 1 0 -11.801986 1.239316 -4.340685 10 6 0 -11.889947 3.481913 -1.750077 11 1 0 -12.338499 4.229230 -1.061029 12 1 0 -11.938258 3.922363 -2.778167 13 6 0 -12.687025 2.215279 -1.792160 14 1 0 -13.142090 2.146031 -2.806652 15 1 0 -13.512410 2.240528 -1.047243 16 6 0 -11.876151 0.987354 -1.738556 17 1 0 -12.465438 0.047091 -1.701004 18 6 0 -10.452580 3.267021 -1.580735 19 1 0 -9.873751 4.203405 -1.383326 20 6 0 -9.959887 2.149438 -0.891194 21 1 0 -8.988911 2.177909 -0.383580 22 6 0 -10.686089 0.965119 -0.993118 23 1 0 -10.296180 0.035377 -0.562338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407173 0.000000 3 O 2.251458 1.220985 0.000000 4 C 1.405962 2.278217 3.415180 0.000000 5 O 2.240527 3.411304 4.458452 1.223020 0.000000 6 C 2.369454 2.341681 3.546021 1.497973 2.506248 7 H 3.333647 3.330085 4.502361 2.265850 2.954166 8 C 2.386178 1.512815 2.507048 2.353539 3.562370 9 H 3.332799 2.263144 2.931647 3.327438 4.510739 10 C 4.570469 4.210364 5.164515 3.852450 4.581657 11 H 5.606158 5.294706 6.215853 4.832561 5.423856 12 H 4.675063 4.307793 5.339268 3.802016 4.531187 13 C 4.550842 3.779635 4.457727 4.267051 5.244732 14 H 4.724144 3.772069 4.408685 4.459951 5.528084 15 H 5.550985 4.746797 5.281383 5.321121 6.255561 16 C 3.545173 2.681774 3.182110 3.678420 4.737837 17 H 4.107978 3.018433 3.091048 4.525216 5.630751 18 C 3.628211 3.696345 4.758348 2.784707 3.316818 19 H 4.255430 4.588912 5.702872 3.177557 3.314610 20 C 3.122677 3.288148 4.160298 2.750344 3.285259 21 H 3.323559 3.859147 4.673920 2.974353 3.130181 22 C 3.048444 2.707171 3.269374 3.227146 4.070116 23 H 3.194833 2.932699 3.143626 3.740743 4.496263 6 7 8 9 10 6 C 0.000000 7 H 1.091208 0.000000 8 C 1.425172 2.222690 0.000000 9 H 2.209853 2.612999 1.089634 0.000000 10 C 2.776004 2.929102 3.043908 3.427568 0.000000 11 H 3.826082 3.847068 4.150628 4.470299 1.111067 12 H 2.487679 2.247160 2.929392 3.107857 1.119508 13 C 3.169472 3.587681 2.710679 2.868933 1.497153 14 H 3.156242 3.400803 2.498589 2.229634 2.113952 15 H 4.271723 4.647086 3.780310 3.843792 2.160416 16 C 2.971950 3.773250 2.163343 2.615350 2.494623 17 H 3.880991 4.690140 2.785711 2.971444 3.483044 18 C 2.218099 2.627264 2.901457 3.681007 1.463175 19 H 2.843488 2.968930 3.837871 4.609760 2.172580 20 C 2.749178 3.541905 3.062839 4.015051 2.497659 21 H 3.434944 4.204663 3.920279 4.945001 3.461755 22 C 3.076671 4.026491 2.708269 3.539295 2.890763 23 H 3.906661 4.933007 3.419028 4.241795 3.978621 11 12 13 14 15 11 H 0.000000 12 H 1.789671 0.000000 13 C 2.170720 2.108791 0.000000 14 H 2.834198 2.146015 1.114035 0.000000 15 H 2.309371 2.881427 1.112114 1.800440 0.000000 16 C 3.344035 3.114310 1.472477 2.021376 2.173868 17 H 4.232726 4.056591 2.181386 2.466954 2.516887 18 C 2.180054 2.017562 2.478631 3.161164 3.271217 19 H 2.485865 2.507340 3.469049 4.115906 4.147972 20 C 3.164203 3.258509 2.872866 3.714217 3.557115 21 H 3.985800 4.180408 3.957467 4.808450 4.572353 22 C 3.659166 3.674183 2.491006 3.273439 3.101240 23 H 4.691287 4.766024 3.461297 4.194164 3.929626 16 17 18 19 20 16 C 0.000000 17 H 1.110299 0.000000 18 C 2.692275 3.799212 0.000000 19 H 3.805099 4.908432 1.118404 0.000000 20 C 2.395941 3.369487 1.402570 2.113858 0.000000 21 H 3.404342 4.285118 2.182125 2.425916 1.096028 22 C 1.404429 2.123667 2.387169 3.361347 1.392972 23 H 2.187707 2.449975 3.391919 4.269066 2.165755 21 22 23 21 H 0.000000 22 C 2.173203 0.000000 23 H 2.516218 1.096367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.063729 0.046451 0.255362 2 6 0 -1.369330 1.163673 -0.244401 3 8 0 -1.781900 2.271678 0.060419 4 6 0 -1.449100 -1.113143 -0.248923 5 8 0 -1.932736 -2.184124 0.090009 6 6 0 -0.315316 -0.722693 -1.146702 7 1 0 -0.044694 -1.326866 -2.014154 8 6 0 -0.225223 0.699348 -1.118491 9 1 0 0.064388 1.283755 -1.991357 10 6 0 2.378540 -0.740721 -0.476621 11 1 0 3.383053 -1.170392 -0.274615 12 1 0 2.126241 -0.996805 -1.536840 13 6 0 2.385201 0.753918 -0.390145 14 1 0 2.214943 1.144169 -1.419606 15 1 0 3.372970 1.127121 -0.041104 16 6 0 1.242375 1.323238 0.343348 17 1 0 1.278186 2.425859 0.468678 18 6 0 1.277678 -1.367378 0.255693 19 1 0 1.359629 -2.480042 0.333740 20 6 0 0.726966 -0.766015 1.396869 21 1 0 0.248874 -1.365432 2.180070 22 6 0 0.689078 0.626054 1.429726 23 1 0 0.178112 1.148906 2.246769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2468221 0.9017962 0.6792232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4511367828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000383 0.006071 -0.012942 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.259390002417E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9995 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 8 -0.002929143 -0.002307354 0.001254911 2 6 -0.012313570 0.008720235 -0.006630987 3 8 0.004452950 0.000997811 0.001099882 4 6 -0.004571035 0.008645141 -0.006176062 5 8 -0.003635377 -0.004062563 -0.000235937 6 6 -0.000941058 -0.010806919 0.016391697 7 1 0.000750688 0.003811537 0.006806943 8 6 0.026273580 -0.008616777 0.004193302 9 1 -0.006760701 -0.002529767 0.006543724 10 6 -0.004311903 0.007158611 -0.024206262 11 1 0.003037699 0.001965557 0.008688379 12 1 -0.009442237 0.012062008 -0.006902865 13 6 -0.009746223 -0.002315540 -0.015261569 14 1 -0.016610306 0.004482270 -0.007640614 15 1 -0.001518350 -0.004461903 0.006699024 16 6 0.008890871 -0.015162610 0.022214101 17 1 0.003051552 0.000331174 -0.014475579 18 6 0.028728711 0.007478188 0.029681929 19 1 0.000540761 -0.004161518 -0.016204926 20 6 -0.006857041 -0.004637506 -0.006300960 21 1 0.002948037 0.000040817 -0.000347350 22 6 0.000293158 0.006670513 0.002044401 23 1 0.000668936 -0.003301405 -0.001235181 ------------------------------------------------------------------- Cartesian Forces: Max 0.029681929 RMS 0.009942942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019416144 RMS 0.003832683 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06358 -0.00473 0.00045 0.00146 0.00316 Eigenvalues --- 0.00541 0.00801 0.00920 0.00995 0.01079 Eigenvalues --- 0.01447 0.01598 0.01922 0.02004 0.02136 Eigenvalues --- 0.02389 0.02447 0.02714 0.02822 0.02879 Eigenvalues --- 0.02954 0.03056 0.03277 0.03404 0.03737 Eigenvalues --- 0.04142 0.04620 0.05148 0.05548 0.05710 Eigenvalues --- 0.07517 0.08240 0.08451 0.09833 0.10535 Eigenvalues --- 0.10867 0.10967 0.13453 0.14390 0.14878 Eigenvalues --- 0.19123 0.19158 0.23485 0.25294 0.28428 Eigenvalues --- 0.29251 0.30817 0.33189 0.36864 0.37486 Eigenvalues --- 0.38502 0.39571 0.41437 0.41916 0.42657 Eigenvalues --- 0.43749 0.44334 0.48862 0.55958 0.67299 Eigenvalues --- 0.76080 1.00310 1.09532 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D88 D98 1 -0.56320 -0.51283 0.24590 0.11883 -0.11835 D97 A39 D103 D91 R23 1 -0.11771 0.10614 0.10540 0.10372 0.10168 RFO step: Lambda0=3.736901525D-04 Lambda=-2.54284600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.03099083 RMS(Int)= 0.00125812 Iteration 2 RMS(Cart)= 0.00110026 RMS(Int)= 0.00062626 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00062626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 -0.00516 0.00000 -0.00372 -0.00377 2.65540 R2 2.65688 -0.00226 0.00000 0.00360 0.00357 2.66045 R3 2.30733 -0.00169 0.00000 0.00227 0.00227 2.30960 R4 2.85881 -0.01184 0.00000 -0.05401 -0.05402 2.80479 R5 2.31117 -0.00509 0.00000 -0.00085 -0.00085 2.31032 R6 2.83076 -0.00987 0.00000 -0.03322 -0.03319 2.79757 R7 2.06208 0.00268 0.00000 0.00010 0.00036 2.06245 R8 2.69318 0.00066 0.00000 0.01271 0.01249 2.70568 R9 4.19160 -0.00833 0.00000 0.12905 0.12966 4.32126 R10 4.24652 -0.00178 0.00000 -0.07310 -0.07355 4.17297 R11 2.05911 0.00214 0.00000 0.00243 0.00332 2.06243 R12 4.72165 0.00866 0.00000 0.10356 0.10176 4.82341 R13 4.08813 -0.00479 0.00000 -0.06422 -0.06600 4.02212 R14 4.21340 -0.00156 0.00000 0.01290 0.01512 4.22851 R15 2.09961 0.00548 0.00000 0.00876 0.00876 2.10837 R16 2.11556 0.00684 0.00000 0.00462 0.00409 2.11965 R17 2.82921 0.01783 0.00000 0.01807 0.01813 2.84734 R18 2.76500 0.01942 0.00000 0.01715 0.01793 2.78293 R19 2.10522 0.00448 0.00000 0.00669 0.00784 2.11306 R20 2.10159 0.00551 0.00000 0.00822 0.00822 2.10981 R21 2.78258 0.01376 0.00000 0.01552 0.01533 2.79790 R22 2.09816 -0.00239 0.00000 -0.00579 -0.00579 2.09237 R23 2.65399 0.00125 0.00000 -0.00771 -0.00765 2.64634 R24 2.11348 -0.00606 0.00000 -0.01949 -0.01949 2.09399 R25 2.65047 0.00085 0.00000 -0.01928 -0.01916 2.63131 R26 2.07119 0.00245 0.00000 0.00483 0.00483 2.07602 R27 2.63234 0.00199 0.00000 0.00777 0.00794 2.64028 R28 2.07183 0.00255 0.00000 0.00399 0.00399 2.07582 A1 1.88779 -0.00091 0.00000 -0.00403 -0.00410 1.88369 A2 2.05451 -0.00586 0.00000 -0.02261 -0.02259 2.03192 A3 1.91210 0.00163 0.00000 0.00598 0.00595 1.91805 A4 2.31627 0.00423 0.00000 0.01674 0.01675 2.33301 A5 2.03753 -0.00229 0.00000 -0.00975 -0.00977 2.02775 A6 1.90801 0.00003 0.00000 -0.00379 -0.00375 1.90426 A7 2.33733 0.00227 0.00000 0.01370 0.01367 2.35100 A8 2.11744 -0.00158 0.00000 -0.00260 -0.00334 2.11410 A9 1.87136 -0.00038 0.00000 -0.00006 -0.00014 1.87122 A10 1.65980 -0.00174 0.00000 -0.00235 -0.00177 1.65803 A11 2.15618 0.00140 0.00000 0.02218 0.02236 2.17854 A12 1.73511 -0.00253 0.00000 -0.03509 -0.03467 1.70044 A13 1.80503 0.00532 0.00000 0.00392 0.00286 1.80789 A14 1.56021 0.00649 0.00000 0.05957 0.05958 1.61979 A15 1.84407 -0.00030 0.00000 0.00228 0.00238 1.84645 A16 2.09352 -0.00057 0.00000 0.00001 0.00023 2.09375 A17 2.42429 0.00214 0.00000 0.05710 0.05724 2.48154 A18 1.60491 -0.00077 0.00000 0.03596 0.03626 1.64117 A19 2.13661 0.00277 0.00000 0.01865 0.01823 2.15483 A20 1.81006 0.00028 0.00000 -0.04100 -0.04159 1.76847 A21 1.92199 -0.00048 0.00000 -0.00026 -0.00060 1.92139 A22 1.77861 -0.00191 0.00000 -0.05813 -0.05874 1.71987 A23 0.88610 0.00390 0.00000 0.01267 0.01264 0.89874 A24 1.86239 -0.00183 0.00000 -0.00562 -0.00503 1.85736 A25 1.95147 0.00365 0.00000 0.00026 -0.00010 1.95137 A26 2.00821 -0.00326 0.00000 -0.03753 -0.03776 1.97045 A27 1.85883 0.00145 0.00000 0.00775 0.00702 1.86585 A28 1.77875 0.00438 0.00000 0.03857 0.03820 1.81695 A29 1.98450 -0.00382 0.00000 0.00361 0.00380 1.98830 A30 2.04034 -0.00927 0.00000 -0.01973 -0.02046 2.01988 A31 1.87094 -0.00025 0.00000 -0.00029 -0.00170 1.86925 A32 1.93595 0.00238 0.00000 0.00268 0.00266 1.93861 A33 1.99469 -0.00210 0.00000 -0.00396 -0.00404 1.99064 A34 1.88411 -0.00007 0.00000 -0.00326 -0.00209 1.88202 A35 1.77855 0.00266 0.00000 0.04746 0.04809 1.82664 A36 1.98587 -0.00240 0.00000 -0.03669 -0.03764 1.94823 A37 1.54632 -0.00439 0.00000 -0.05371 -0.05368 1.49264 A38 1.98920 -0.00497 0.00000 -0.07196 -0.07368 1.91553 A39 1.64929 -0.00144 0.00000 0.01689 0.01643 1.66571 A40 1.96552 -0.00321 0.00000 -0.07439 -0.07469 1.89083 A41 1.68331 -0.00142 0.00000 0.01329 0.01403 1.69734 A42 1.99892 -0.00032 0.00000 0.00661 0.00639 2.00531 A43 2.09342 0.00153 0.00000 -0.00186 -0.00213 2.09129 A44 2.00245 0.00265 0.00000 0.02168 0.02138 2.02383 A45 1.67038 -0.00322 0.00000 -0.05299 -0.05302 1.61736 A46 1.96698 -0.00204 0.00000 -0.03440 -0.03395 1.93303 A47 1.67882 -0.00246 0.00000 -0.01550 -0.01548 1.66334 A48 1.98874 0.00023 0.00000 0.01352 0.01037 1.99911 A49 2.11648 0.00078 0.00000 0.00662 0.00516 2.12165 A50 1.98073 0.00392 0.00000 0.04517 0.04424 2.02498 A51 2.11553 -0.00207 0.00000 -0.00424 -0.00435 2.11118 A52 2.04694 0.00323 0.00000 0.01247 0.01269 2.05962 A53 2.11510 -0.00136 0.00000 -0.00921 -0.00937 2.10573 A54 2.05684 0.00248 0.00000 0.00375 0.00381 2.06065 A55 2.12155 -0.00288 0.00000 -0.00567 -0.00589 2.11566 A56 2.10231 0.00021 0.00000 -0.00003 -0.00028 2.10203 D1 3.10988 -0.00047 0.00000 0.00097 0.00110 3.11098 D2 -0.00878 -0.00074 0.00000 -0.00346 -0.00332 -0.01211 D3 -3.14108 0.00108 0.00000 0.00064 0.00051 -3.14058 D4 -0.02272 0.00145 0.00000 0.00683 0.00662 -0.01610 D5 0.03779 -0.00041 0.00000 -0.00187 -0.00184 0.03596 D6 2.54268 0.00318 0.00000 0.03294 0.03337 2.57605 D7 -2.30244 -0.00367 0.00000 -0.00420 -0.00398 -2.30642 D8 -1.90884 0.00037 0.00000 -0.01326 -0.01337 -1.92221 D9 -3.07618 -0.00054 0.00000 -0.00646 -0.00654 -3.08272 D10 -0.57129 0.00306 0.00000 0.02835 0.02867 -0.54262 D11 0.86678 -0.00379 0.00000 -0.00879 -0.00869 0.85809 D12 1.26038 0.00025 0.00000 -0.01785 -0.01808 1.24230 D13 -2.57045 -0.00135 0.00000 -0.04922 -0.04899 -2.61944 D14 0.04697 -0.00179 0.00000 -0.00841 -0.00816 0.03881 D15 1.89283 0.00320 0.00000 -0.00507 -0.00575 1.88708 D16 0.54235 -0.00099 0.00000 -0.04207 -0.04180 0.50055 D17 -3.12342 -0.00142 0.00000 -0.00125 -0.00097 -3.12439 D18 -1.27756 0.00356 0.00000 0.00208 0.00143 -1.27612 D19 -2.43137 -0.00160 0.00000 0.03701 0.03601 -2.39537 D20 1.32106 -0.00034 0.00000 -0.00212 -0.00350 1.31756 D21 -0.65272 -0.00583 0.00000 0.01035 0.01054 -0.64218 D22 -0.04955 0.00123 0.00000 0.00557 0.00546 -0.04409 D23 -2.53475 -0.00090 0.00000 -0.02158 -0.02277 -2.55753 D24 2.58450 0.00431 0.00000 0.04880 0.04819 2.63270 D25 1.66212 0.00009 0.00000 0.04657 0.04683 1.70896 D26 2.55339 -0.00035 0.00000 0.03803 0.03821 2.59160 D27 0.06819 -0.00249 0.00000 0.01088 0.00998 0.07817 D28 -1.09574 0.00273 0.00000 0.08125 0.08094 -1.01479 D29 -2.01812 -0.00149 0.00000 0.07903 0.07958 -1.93853 D30 -1.79081 0.00134 0.00000 0.00675 0.00641 -1.78439 D31 2.00718 -0.00080 0.00000 -0.02040 -0.02182 1.98536 D32 0.84325 0.00442 0.00000 0.04997 0.04914 0.89239 D33 -0.07913 0.00020 0.00000 0.04775 0.04779 -0.03135 D34 -2.94605 -0.00336 0.00000 -0.04543 -0.04572 -2.99177 D35 1.26118 -0.00121 0.00000 -0.02067 -0.02115 1.24003 D36 -0.81017 -0.00364 0.00000 -0.05172 -0.05155 -0.86172 D37 1.19137 -0.00074 0.00000 -0.03464 -0.03494 1.15642 D38 -0.88459 0.00142 0.00000 -0.00987 -0.01037 -0.89496 D39 -2.95594 -0.00102 0.00000 -0.04093 -0.04077 -2.99671 D40 -1.04225 -0.00331 0.00000 -0.04547 -0.04587 -1.08813 D41 -3.11821 -0.00115 0.00000 -0.02070 -0.02130 -3.13951 D42 1.09362 -0.00358 0.00000 -0.05176 -0.05170 1.04193 D43 0.40719 0.00078 0.00000 -0.03635 -0.03616 0.37103 D44 1.10971 0.00397 0.00000 -0.04020 -0.04053 1.06918 D45 -1.23964 0.00092 0.00000 -0.05327 -0.05253 -1.29217 D46 0.59208 0.00022 0.00000 -0.02119 -0.02105 0.57103 D47 3.03588 0.00267 0.00000 -0.01776 -0.01733 3.01854 D48 -1.17140 0.00053 0.00000 -0.02535 -0.02516 -1.19656 D49 0.92667 0.00159 0.00000 -0.02100 -0.02074 0.90593 D50 1.16029 0.00337 0.00000 -0.03437 -0.03437 1.12592 D51 -3.04699 0.00123 0.00000 -0.04196 -0.04219 -3.08918 D52 -0.94892 0.00229 0.00000 -0.03761 -0.03777 -0.98669 D53 -1.13234 0.00156 0.00000 -0.01788 -0.01831 -1.15064 D54 0.94357 -0.00059 0.00000 -0.02547 -0.02613 0.91744 D55 3.04164 0.00048 0.00000 -0.02112 -0.02171 3.01993 D56 -0.43721 0.00126 0.00000 0.01584 0.01607 -0.42114 D57 1.63870 -0.00088 0.00000 0.00826 0.00825 1.64695 D58 -2.54642 0.00018 0.00000 0.01260 0.01266 -2.53375 D59 2.58492 -0.00289 0.00000 0.03752 0.03802 2.62293 D60 -1.61135 0.00116 0.00000 0.03893 0.03891 -1.57244 D61 0.47271 -0.00051 0.00000 0.06385 0.06470 0.53742 D62 1.95423 0.00225 0.00000 -0.03089 -0.03064 1.92360 D63 -0.09877 0.00118 0.00000 -0.02827 -0.02857 -0.12734 D64 -2.37210 0.00424 0.00000 0.02445 0.02478 -2.34732 D65 -0.07385 0.00167 0.00000 -0.02888 -0.02871 -0.10256 D66 -2.12685 0.00059 0.00000 -0.02625 -0.02665 -2.15349 D67 1.88301 0.00365 0.00000 0.02646 0.02671 1.90971 D68 -2.01854 -0.00255 0.00000 -0.08138 -0.08103 -2.09957 D69 2.21164 -0.00363 0.00000 -0.07876 -0.07897 2.13268 D70 -0.06169 -0.00057 0.00000 -0.02604 -0.02561 -0.08730 D71 -2.75412 -0.00267 0.00000 -0.03428 -0.03402 -2.78814 D72 -0.69547 -0.00672 0.00000 -0.09851 -0.09804 -0.79352 D73 1.76973 0.00214 0.00000 0.01649 0.01689 1.78662 D74 -0.74655 -0.00364 0.00000 -0.03421 -0.03459 -0.78114 D75 1.31209 -0.00769 0.00000 -0.09844 -0.09861 1.21348 D76 -2.50589 0.00117 0.00000 0.01656 0.01633 -2.48956 D77 1.24638 -0.00105 0.00000 -0.00135 -0.00174 1.24464 D78 -2.97816 -0.00510 0.00000 -0.06559 -0.06576 -3.04392 D79 -0.51295 0.00376 0.00000 0.04941 0.04918 -0.46378 D80 1.39409 0.00054 0.00000 0.04596 0.04546 1.43955 D81 1.48278 0.00125 0.00000 0.08481 0.08336 1.56614 D82 -2.80252 0.00318 0.00000 0.04721 0.04654 -2.75598 D83 -2.71384 0.00388 0.00000 0.08606 0.08445 -2.62939 D84 -0.70639 0.00174 0.00000 0.02768 0.02678 -0.67961 D85 -0.61770 0.00245 0.00000 0.06653 0.06468 -0.55302 D86 -1.16080 0.00049 0.00000 -0.02034 -0.02097 -1.18177 D87 3.07370 0.00508 0.00000 0.05341 0.05349 3.12719 D88 0.58618 -0.00174 0.00000 0.00497 0.00492 0.59110 D89 0.85074 0.00085 0.00000 0.00594 0.00460 0.85535 D90 -1.19794 0.00543 0.00000 0.07970 0.07906 -1.11888 D91 2.59773 -0.00139 0.00000 0.03125 0.03049 2.62822 D92 2.87392 0.00127 0.00000 0.01375 0.01250 2.88642 D93 0.82524 0.00585 0.00000 0.08751 0.08695 0.91219 D94 -1.66228 -0.00097 0.00000 0.03906 0.03838 -1.62390 D95 1.17574 -0.00229 0.00000 0.02047 0.02020 1.19593 D96 -1.89058 0.00069 0.00000 0.05003 0.05002 -1.84056 D97 -0.55185 -0.00006 0.00000 -0.00693 -0.00709 -0.55895 D98 2.66502 0.00292 0.00000 0.02262 0.02273 2.68775 D99 -3.03813 -0.00585 0.00000 -0.05015 -0.05077 -3.08890 D100 0.17874 -0.00287 0.00000 -0.02059 -0.02095 0.15779 D101 1.85892 0.00089 0.00000 0.01328 0.01326 1.87218 D102 -1.17029 0.00294 0.00000 0.02357 0.02377 -1.14652 D103 -2.66959 -0.00434 0.00000 -0.05824 -0.05851 -2.72810 D104 0.58438 -0.00229 0.00000 -0.04795 -0.04800 0.53638 D105 -0.20157 0.00319 0.00000 0.04523 0.04585 -0.15572 D106 3.05240 0.00524 0.00000 0.05552 0.05637 3.10877 D107 -0.03593 0.00067 0.00000 0.02493 0.02507 -0.01086 D108 3.03125 -0.00242 0.00000 -0.00454 -0.00476 3.02648 D109 -3.06518 0.00277 0.00000 0.03488 0.03521 -3.02996 D110 0.00200 -0.00032 0.00000 0.00540 0.00538 0.00738 Item Value Threshold Converged? Maximum Force 0.019416 0.000450 NO RMS Force 0.003833 0.000300 NO Maximum Displacement 0.163574 0.001800 NO RMS Displacement 0.031144 0.001200 NO Predicted change in Energy=-1.151317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.699367 0.591340 -3.302857 2 6 0 -10.012760 0.121320 -3.471991 3 8 0 -10.161024 -1.091833 -3.467432 4 6 0 -8.729191 1.996923 -3.376962 5 8 0 -7.655138 2.566751 -3.248979 6 6 0 -10.119816 2.439661 -3.625483 7 1 0 -10.329599 3.357461 -4.177560 8 6 0 -10.940395 1.266564 -3.647639 9 1 0 -11.822645 1.161174 -4.281406 10 6 0 -11.877810 3.499195 -1.755149 11 1 0 -12.323532 4.239323 -1.049223 12 1 0 -11.921859 3.966428 -2.773924 13 6 0 -12.687095 2.229883 -1.819893 14 1 0 -13.170419 2.199157 -2.827756 15 1 0 -13.497519 2.230872 -1.051968 16 6 0 -11.875886 0.992979 -1.755507 17 1 0 -12.457954 0.051630 -1.787564 18 6 0 -10.440248 3.279626 -1.522904 19 1 0 -9.850902 4.206471 -1.376304 20 6 0 -9.973678 2.147691 -0.859659 21 1 0 -8.998979 2.151148 -0.352873 22 6 0 -10.708006 0.965495 -0.983259 23 1 0 -10.321901 0.024585 -0.568214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405178 0.000000 3 O 2.235307 1.222188 0.000000 4 C 1.407852 2.274746 3.405693 0.000000 5 O 2.235076 3.404152 4.439868 1.222569 0.000000 6 C 2.353307 2.325882 3.535270 1.480411 2.496507 7 H 3.327790 3.327284 4.508760 2.247960 2.939427 8 C 2.365800 1.484231 2.490367 2.344379 3.555606 9 H 3.322218 2.238780 2.915404 3.329557 4.517706 10 C 4.577502 4.223269 5.191995 3.847194 4.575145 11 H 5.614376 5.307299 6.240625 4.833840 5.424973 12 H 4.696323 4.349346 5.400695 3.799438 4.515494 13 C 4.559165 3.785173 4.486560 4.259546 5.241790 14 H 4.775051 3.834483 4.505137 4.479624 5.543545 15 H 5.547687 4.738171 5.292167 5.310110 6.250847 16 C 3.556105 2.679057 3.196542 3.679498 4.745728 17 H 4.088322 2.970037 3.066814 4.496000 5.615034 18 C 3.664121 3.735851 4.792579 2.830295 3.353262 19 H 4.255210 4.594187 5.704473 3.184802 3.319183 20 C 3.164698 3.306354 4.162943 2.812168 3.355605 21 H 3.350400 3.857052 4.644109 3.040014 3.219638 22 C 3.091143 2.718416 3.271530 3.272517 4.125229 23 H 3.229876 2.921787 3.110905 3.783637 4.556395 6 7 8 9 10 6 C 0.000000 7 H 1.091400 0.000000 8 C 1.431782 2.241816 0.000000 9 H 2.228091 2.657751 1.091390 0.000000 10 C 2.776924 2.878389 3.073257 3.442581 0.000000 11 H 3.838263 3.813127 4.183555 4.491425 1.115701 12 H 2.510683 2.208241 3.002652 3.186188 1.121673 13 C 3.145646 3.519632 2.705477 2.819302 1.506747 14 H 3.162340 3.351701 2.552440 2.237634 2.124011 15 H 4.251523 4.590668 3.769122 3.791929 2.174065 16 C 2.945078 3.721306 2.128417 2.532053 2.506217 17 H 3.814122 4.601140 2.690526 2.802491 3.496187 18 C 2.286713 2.658100 2.969354 3.742752 1.472662 19 H 2.872758 2.965974 3.871564 4.647711 2.179936 20 C 2.785028 3.549463 3.079571 4.012511 2.500837 21 H 3.471238 4.225396 3.925184 4.938270 3.474375 22 C 3.082286 4.008522 2.691388 3.486902 2.895495 23 H 3.901324 4.912789 3.377559 4.163155 3.987805 11 12 13 14 15 11 H 0.000000 12 H 1.791760 0.000000 13 C 2.182650 2.123994 0.000000 14 H 2.835961 2.164497 1.118184 0.000000 15 H 2.326398 2.908606 1.116466 1.805941 0.000000 16 C 3.352309 3.143356 1.480587 2.068912 2.158017 17 H 4.254409 4.072585 2.190511 2.490277 2.524063 18 C 2.166137 2.057163 2.497696 3.213081 3.266277 19 H 2.494385 2.509945 3.485349 4.141886 4.160047 20 C 3.151615 3.281406 2.879485 3.754359 3.530065 21 H 3.987234 4.207132 3.969956 4.850595 4.553235 22 C 3.651332 3.699394 2.493076 3.314750 3.063867 23 H 4.690620 4.791988 3.467590 4.236549 3.896957 16 17 18 19 20 16 C 0.000000 17 H 1.107235 0.000000 18 C 2.709966 3.815906 0.000000 19 H 3.817183 4.922251 1.108089 0.000000 20 C 2.398812 3.380252 1.392429 2.126163 0.000000 21 H 3.403724 4.293113 2.172486 2.448987 1.098582 22 C 1.400381 2.131753 2.391258 3.375357 1.397176 23 H 2.182274 2.459728 3.394221 4.285210 2.171124 21 22 23 21 H 0.000000 22 C 2.173461 0.000000 23 H 2.513716 1.098477 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.071791 0.013277 0.249877 2 6 0 -1.390334 1.140747 -0.238955 3 8 0 -1.837023 2.230333 0.088175 4 6 0 -1.436978 -1.133381 -0.264159 5 8 0 -1.913692 -2.208830 0.068746 6 6 0 -0.315163 -0.716599 -1.135618 7 1 0 -0.000870 -1.329145 -1.982471 8 6 0 -0.254814 0.713301 -1.093839 9 1 0 0.049876 1.327825 -1.942754 10 6 0 2.383722 -0.738957 -0.482297 11 1 0 3.396831 -1.150539 -0.260939 12 1 0 2.142262 -1.040253 -1.535419 13 6 0 2.370803 0.767237 -0.443587 14 1 0 2.232560 1.121981 -1.494958 15 1 0 3.344851 1.167667 -0.072937 16 6 0 1.226354 1.342067 0.299341 17 1 0 1.210934 2.448092 0.348731 18 6 0 1.321992 -1.366109 0.322777 19 1 0 1.380362 -2.471137 0.380802 20 6 0 0.770883 -0.724551 1.428914 21 1 0 0.289191 -1.297751 2.232841 22 6 0 0.713941 0.671412 1.416804 23 1 0 0.191612 1.214017 2.216431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2464790 0.8939622 0.6753160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9331675510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003891 -0.002604 -0.006789 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.359130295622E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 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 8 0.001492087 -0.002068477 0.001532159 2 6 0.000113137 -0.010130183 -0.002457030 3 8 0.001721315 -0.000158992 0.000426242 4 6 0.003396224 0.004773664 -0.002048041 5 8 -0.001546107 -0.001846628 -0.000209086 6 6 -0.013915902 -0.014208813 0.008309163 7 1 -0.000894452 0.002365064 0.007008643 8 6 0.017654439 0.017257943 -0.002774762 9 1 -0.005286729 -0.000395820 0.005584494 10 6 -0.000921011 0.003595806 -0.018338507 11 1 0.001879032 -0.000190890 0.006302138 12 1 -0.006324365 0.009031116 -0.003974244 13 6 -0.004781719 -0.000571701 -0.011957723 14 1 -0.011634723 0.002196074 -0.003634312 15 1 -0.000259446 -0.002377309 0.004161635 16 6 0.003538327 -0.009144222 0.019598189 17 1 0.002274977 0.000187899 -0.010940765 18 6 0.012958865 0.002974905 0.021308722 19 1 0.002619132 -0.001234531 -0.012196434 20 6 -0.003301832 -0.002075897 -0.004551017 21 1 0.001631232 -0.000178453 -0.000402729 22 6 -0.000977690 0.003965560 0.000319681 23 1 0.000565209 -0.001766115 -0.001066415 ------------------------------------------------------------------- Cartesian Forces: Max 0.021308722 RMS 0.007311146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011078648 RMS 0.002542729 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06520 -0.00182 0.00034 0.00140 0.00303 Eigenvalues --- 0.00497 0.00755 0.00919 0.00939 0.01073 Eigenvalues --- 0.01473 0.01596 0.01919 0.01988 0.02133 Eigenvalues --- 0.02384 0.02437 0.02709 0.02819 0.02862 Eigenvalues --- 0.02946 0.03022 0.03263 0.03341 0.03694 Eigenvalues --- 0.04150 0.04618 0.05138 0.05536 0.05705 Eigenvalues --- 0.07513 0.08280 0.08385 0.10041 0.10526 Eigenvalues --- 0.10822 0.10951 0.14220 0.14564 0.14964 Eigenvalues --- 0.19114 0.19240 0.23743 0.25705 0.28417 Eigenvalues --- 0.29058 0.30833 0.33089 0.36835 0.37368 Eigenvalues --- 0.38353 0.39575 0.41434 0.41911 0.42678 Eigenvalues --- 0.43739 0.44338 0.48867 0.55872 0.67242 Eigenvalues --- 0.76018 1.00315 1.09545 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D103 1 -0.54240 -0.53498 0.24890 -0.11934 0.11527 D88 D97 D104 D6 A39 1 0.11283 -0.11248 0.10353 -0.10085 0.10057 RFO step: Lambda0=1.760193829D-04 Lambda=-2.01388766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03273203 RMS(Int)= 0.00093557 Iteration 2 RMS(Cart)= 0.00087288 RMS(Int)= 0.00043872 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00043872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00079 0.00000 -0.00372 -0.00375 2.65166 R2 2.66045 0.00095 0.00000 0.00737 0.00731 2.66777 R3 2.30960 -0.00005 0.00000 -0.00391 -0.00391 2.30569 R4 2.80479 0.00954 0.00000 0.07837 0.07842 2.88321 R5 2.31032 -0.00224 0.00000 -0.00217 -0.00217 2.30815 R6 2.79757 0.00275 0.00000 0.01807 0.01806 2.81563 R7 2.06245 0.00124 0.00000 0.00085 0.00122 2.06367 R8 2.70568 -0.00937 0.00000 -0.03618 -0.03610 2.66957 R9 4.32126 -0.00569 0.00000 0.00151 0.00175 4.32301 R10 4.17297 -0.00205 0.00000 -0.11764 -0.11751 4.05546 R11 2.06243 0.00155 0.00000 0.00258 0.00309 2.06552 R12 4.82341 0.00654 0.00000 0.11589 0.11422 4.93763 R13 4.02212 -0.00163 0.00000 -0.10175 -0.10309 3.91904 R14 4.22851 -0.00073 0.00000 0.06149 0.06341 4.29193 R15 2.10837 0.00311 0.00000 0.00569 0.00569 2.11406 R16 2.11965 0.00388 0.00000 0.00221 0.00185 2.12151 R17 2.84734 0.00869 0.00000 0.01363 0.01350 2.86084 R18 2.78293 0.01108 0.00000 0.01250 0.01252 2.79545 R19 2.11306 0.00207 0.00000 0.00612 0.00723 2.12029 R20 2.10981 0.00305 0.00000 0.00505 0.00505 2.11487 R21 2.79790 0.00758 0.00000 0.01295 0.01298 2.81088 R22 2.09237 -0.00104 0.00000 -0.00267 -0.00267 2.08970 R23 2.64634 -0.00073 0.00000 -0.00022 -0.00026 2.64607 R24 2.09399 -0.00125 0.00000 0.00002 0.00002 2.09401 R25 2.63131 -0.00018 0.00000 -0.00590 -0.00576 2.62555 R26 2.07602 0.00126 0.00000 0.00224 0.00224 2.07826 R27 2.64028 0.00102 0.00000 -0.00242 -0.00232 2.63796 R28 2.07582 0.00131 0.00000 0.00189 0.00189 2.07771 A1 1.88369 -0.00194 0.00000 0.00532 0.00536 1.88906 A2 2.03192 -0.00164 0.00000 0.02253 0.02246 2.05438 A3 1.91805 -0.00083 0.00000 -0.01579 -0.01567 1.90239 A4 2.33301 0.00247 0.00000 -0.00667 -0.00673 2.32628 A5 2.02775 -0.00189 0.00000 -0.00453 -0.00455 2.02320 A6 1.90426 0.00167 0.00000 0.00308 0.00313 1.90739 A7 2.35100 0.00022 0.00000 0.00145 0.00143 2.35243 A8 2.11410 -0.00135 0.00000 -0.00728 -0.00764 2.10646 A9 1.87122 0.00067 0.00000 0.00808 0.00804 1.87926 A10 1.65803 -0.00148 0.00000 0.00354 0.00347 1.66151 A11 2.17854 0.00052 0.00000 0.01228 0.01232 2.19086 A12 1.70044 -0.00249 0.00000 -0.03911 -0.03878 1.66166 A13 1.80789 0.00437 0.00000 0.01368 0.01315 1.82104 A14 1.61979 0.00534 0.00000 0.06776 0.06836 1.68815 A15 1.84645 0.00048 0.00000 -0.00019 -0.00043 1.84602 A16 2.09375 -0.00018 0.00000 -0.01286 -0.01238 2.08137 A17 2.48154 0.00046 0.00000 0.04868 0.04872 2.53026 A18 1.64117 -0.00084 0.00000 0.03621 0.03663 1.67780 A19 2.15483 0.00134 0.00000 0.02278 0.02276 2.17760 A20 1.76847 0.00035 0.00000 -0.03009 -0.03026 1.73822 A21 1.92139 0.00008 0.00000 0.00298 0.00283 1.92422 A22 1.71987 -0.00185 0.00000 -0.04900 -0.04959 1.67028 A23 0.89874 0.00198 0.00000 0.00665 0.00631 0.90505 A24 1.85736 -0.00107 0.00000 -0.00718 -0.00676 1.85060 A25 1.95137 0.00232 0.00000 -0.00279 -0.00299 1.94838 A26 1.97045 -0.00210 0.00000 -0.02177 -0.02197 1.94848 A27 1.86585 0.00055 0.00000 0.01448 0.01421 1.88006 A28 1.81695 0.00328 0.00000 0.02475 0.02427 1.84122 A29 1.98830 -0.00265 0.00000 -0.00320 -0.00306 1.98524 A30 2.01988 -0.00703 0.00000 -0.03437 -0.03508 1.98479 A31 1.86925 -0.00093 0.00000 -0.00051 -0.00144 1.86780 A32 1.93861 0.00173 0.00000 0.00219 0.00226 1.94087 A33 1.99064 -0.00112 0.00000 -0.00694 -0.00712 1.98352 A34 1.88202 0.00025 0.00000 0.00072 0.00125 1.88327 A35 1.82664 0.00218 0.00000 0.03595 0.03679 1.86343 A36 1.94823 -0.00198 0.00000 -0.02763 -0.02832 1.91991 A37 1.49264 -0.00285 0.00000 -0.06476 -0.06430 1.42834 A38 1.91553 -0.00337 0.00000 -0.08498 -0.08502 1.83050 A39 1.66571 -0.00108 0.00000 0.02567 0.02534 1.69105 A40 1.89083 -0.00203 0.00000 -0.05804 -0.05816 1.83267 A41 1.69734 -0.00164 0.00000 0.00391 0.00433 1.70167 A42 2.00531 -0.00053 0.00000 0.00251 0.00274 2.00805 A43 2.09129 0.00150 0.00000 -0.00364 -0.00376 2.08753 A44 2.02383 0.00188 0.00000 0.01695 0.01659 2.04042 A45 1.61736 -0.00172 0.00000 -0.02631 -0.02652 1.59084 A46 1.93303 -0.00155 0.00000 -0.03694 -0.03647 1.89655 A47 1.66334 -0.00238 0.00000 -0.01103 -0.01097 1.65236 A48 1.99911 -0.00037 0.00000 0.00748 0.00578 2.00489 A49 2.12165 0.00102 0.00000 0.00556 0.00514 2.12678 A50 2.02498 0.00245 0.00000 0.02666 0.02589 2.05087 A51 2.11118 -0.00085 0.00000 -0.00227 -0.00232 2.10886 A52 2.05962 0.00146 0.00000 0.00442 0.00451 2.06414 A53 2.10573 -0.00077 0.00000 -0.00308 -0.00317 2.10256 A54 2.06065 0.00116 0.00000 -0.00156 -0.00177 2.05889 A55 2.11566 -0.00148 0.00000 -0.00312 -0.00318 2.11248 A56 2.10203 0.00011 0.00000 0.00207 0.00196 2.10400 D1 3.11098 -0.00045 0.00000 0.00908 0.00909 3.12006 D2 -0.01211 -0.00052 0.00000 0.00577 0.00572 -0.00638 D3 -3.14058 0.00112 0.00000 0.00119 0.00096 -3.13961 D4 -0.01610 0.00121 0.00000 0.00136 0.00119 -0.01491 D5 0.03596 -0.00024 0.00000 -0.01001 -0.00997 0.02598 D6 2.57605 0.00257 0.00000 0.01278 0.01311 2.58916 D7 -2.30642 -0.00279 0.00000 -0.02009 -0.02022 -2.32664 D8 -1.92221 -0.00014 0.00000 -0.02523 -0.02546 -1.94767 D9 -3.08272 -0.00025 0.00000 -0.01451 -0.01447 -3.09719 D10 -0.54262 0.00256 0.00000 0.00828 0.00861 -0.53401 D11 0.85809 -0.00280 0.00000 -0.02459 -0.02472 0.83337 D12 1.24230 -0.00015 0.00000 -0.02972 -0.02996 1.21234 D13 -2.61944 -0.00120 0.00000 -0.03556 -0.03550 -2.65494 D14 0.03881 -0.00127 0.00000 -0.00699 -0.00698 0.03184 D15 1.88708 0.00299 0.00000 0.01022 0.00974 1.89682 D16 0.50055 -0.00112 0.00000 -0.03542 -0.03529 0.46525 D17 -3.12439 -0.00118 0.00000 -0.00686 -0.00677 -3.13116 D18 -1.27612 0.00307 0.00000 0.01035 0.00995 -1.26618 D19 -2.39537 0.00006 0.00000 0.02695 0.02623 -2.36914 D20 1.31756 0.00024 0.00000 -0.00416 -0.00491 1.31265 D21 -0.64218 -0.00362 0.00000 0.00444 0.00438 -0.63780 D22 -0.04409 0.00097 0.00000 0.01029 0.01020 -0.03389 D23 -2.55753 -0.00128 0.00000 0.00249 0.00155 -2.55598 D24 2.63270 0.00248 0.00000 0.04968 0.04918 2.68187 D25 1.70896 0.00026 0.00000 0.05191 0.05229 1.76125 D26 2.59160 0.00025 0.00000 0.03327 0.03339 2.62500 D27 0.07817 -0.00200 0.00000 0.02547 0.02474 0.10291 D28 -1.01479 0.00176 0.00000 0.07266 0.07237 -0.94242 D29 -1.93853 -0.00045 0.00000 0.07489 0.07548 -1.86305 D30 -1.78439 0.00082 0.00000 -0.00084 -0.00085 -1.78524 D31 1.98536 -0.00143 0.00000 -0.00864 -0.00950 1.97586 D32 0.89239 0.00233 0.00000 0.03855 0.03813 0.93053 D33 -0.03135 0.00012 0.00000 0.04077 0.04125 0.00990 D34 -2.99177 -0.00307 0.00000 -0.05125 -0.05145 -3.04322 D35 1.24003 -0.00150 0.00000 -0.03834 -0.03852 1.20151 D36 -0.86172 -0.00255 0.00000 -0.05053 -0.05058 -0.91230 D37 1.15642 -0.00092 0.00000 -0.03726 -0.03754 1.11888 D38 -0.89496 0.00065 0.00000 -0.02435 -0.02461 -0.91957 D39 -2.99671 -0.00040 0.00000 -0.03654 -0.03667 -3.03338 D40 -1.08813 -0.00203 0.00000 -0.03940 -0.03961 -1.12773 D41 -3.13951 -0.00046 0.00000 -0.02649 -0.02668 3.11699 D42 1.04193 -0.00151 0.00000 -0.03868 -0.03874 1.00318 D43 0.37103 0.00083 0.00000 -0.03390 -0.03386 0.33718 D44 1.06918 0.00291 0.00000 -0.01563 -0.01563 1.05355 D45 -1.29217 0.00038 0.00000 -0.03125 -0.03078 -1.32295 D46 0.57103 0.00016 0.00000 -0.00446 -0.00421 0.56683 D47 3.01854 0.00216 0.00000 -0.01973 -0.01928 2.99927 D48 -1.19656 0.00053 0.00000 -0.02271 -0.02277 -1.21932 D49 0.90593 0.00116 0.00000 -0.02202 -0.02178 0.88415 D50 1.12592 0.00197 0.00000 -0.03492 -0.03477 1.09115 D51 -3.08918 0.00034 0.00000 -0.03790 -0.03826 -3.12744 D52 -0.98669 0.00096 0.00000 -0.03721 -0.03727 -1.02396 D53 -1.15064 0.00147 0.00000 -0.03351 -0.03350 -1.18414 D54 0.91744 -0.00016 0.00000 -0.03649 -0.03699 0.88045 D55 3.01993 0.00047 0.00000 -0.03579 -0.03600 2.98393 D56 -0.42114 0.00081 0.00000 0.00506 0.00541 -0.41572 D57 1.64695 -0.00082 0.00000 0.00209 0.00192 1.64887 D58 -2.53375 -0.00020 0.00000 0.00278 0.00292 -2.53084 D59 2.62293 -0.00154 0.00000 0.02677 0.02688 2.64981 D60 -1.57244 0.00089 0.00000 0.02723 0.02713 -1.54531 D61 0.53742 -0.00024 0.00000 0.04291 0.04343 0.58085 D62 1.92360 0.00163 0.00000 -0.03063 -0.03077 1.89283 D63 -0.12734 0.00093 0.00000 -0.03239 -0.03265 -0.15999 D64 -2.34732 0.00310 0.00000 0.00930 0.00953 -2.33779 D65 -0.10256 0.00135 0.00000 -0.02911 -0.02947 -0.13203 D66 -2.15349 0.00065 0.00000 -0.03087 -0.03135 -2.18484 D67 1.90971 0.00281 0.00000 0.01082 0.01083 1.92054 D68 -2.09957 -0.00157 0.00000 -0.06659 -0.06660 -2.16617 D69 2.13268 -0.00226 0.00000 -0.06836 -0.06848 2.06420 D70 -0.08730 -0.00010 0.00000 -0.02666 -0.02630 -0.11360 D71 -2.78814 -0.00261 0.00000 -0.03163 -0.03164 -2.81978 D72 -0.79352 -0.00535 0.00000 -0.08515 -0.08493 -0.87845 D73 1.78662 0.00114 0.00000 -0.00285 -0.00263 1.78399 D74 -0.78114 -0.00296 0.00000 -0.03602 -0.03628 -0.81742 D75 1.21348 -0.00570 0.00000 -0.08954 -0.08957 1.12391 D76 -2.48956 0.00079 0.00000 -0.00725 -0.00727 -2.49683 D77 1.24464 -0.00160 0.00000 -0.00495 -0.00538 1.23927 D78 -3.04392 -0.00434 0.00000 -0.05847 -0.05867 -3.10259 D79 -0.46378 0.00215 0.00000 0.02383 0.02364 -0.44014 D80 1.43955 -0.00004 0.00000 0.02834 0.02792 1.46747 D81 1.56614 0.00028 0.00000 0.05449 0.05338 1.61953 D82 -2.75598 0.00162 0.00000 0.03103 0.03047 -2.72551 D83 -2.62939 0.00194 0.00000 0.05718 0.05594 -2.57345 D84 -0.67961 0.00058 0.00000 0.01792 0.01733 -0.66229 D85 -0.55302 0.00090 0.00000 0.04407 0.04279 -0.51023 D86 -1.18177 0.00115 0.00000 0.00972 0.00940 -1.17237 D87 3.12719 0.00422 0.00000 0.06130 0.06130 -3.09470 D88 0.59110 -0.00111 0.00000 0.02905 0.02899 0.62009 D89 0.85535 0.00083 0.00000 0.02822 0.02739 0.88273 D90 -1.11888 0.00390 0.00000 0.07980 0.07928 -1.03960 D91 2.62822 -0.00143 0.00000 0.04755 0.04697 2.67519 D92 2.88642 0.00140 0.00000 0.03614 0.03538 2.92180 D93 0.91219 0.00447 0.00000 0.08772 0.08728 0.99947 D94 -1.62390 -0.00085 0.00000 0.05547 0.05497 -1.56892 D95 1.19593 -0.00183 0.00000 0.00450 0.00420 1.20013 D96 -1.84056 0.00044 0.00000 0.03255 0.03248 -1.80808 D97 -0.55895 0.00008 0.00000 -0.02723 -0.02735 -0.58630 D98 2.68775 0.00235 0.00000 0.00082 0.00093 2.68868 D99 -3.08890 -0.00450 0.00000 -0.05493 -0.05549 3.13879 D100 0.15779 -0.00223 0.00000 -0.02688 -0.02721 0.13058 D101 1.87218 0.00031 0.00000 0.01006 0.01020 1.88238 D102 -1.14652 0.00183 0.00000 0.01880 0.01914 -1.12739 D103 -2.72810 -0.00306 0.00000 -0.02714 -0.02736 -2.75547 D104 0.53638 -0.00154 0.00000 -0.01841 -0.01843 0.51795 D105 -0.15572 0.00267 0.00000 0.05043 0.05077 -0.10494 D106 3.10877 0.00419 0.00000 0.05916 0.05971 -3.11471 D107 -0.01086 0.00057 0.00000 0.02017 0.02025 0.00939 D108 3.02648 -0.00178 0.00000 -0.00798 -0.00821 3.01827 D109 -3.02996 0.00209 0.00000 0.02881 0.02909 -3.00087 D110 0.00738 -0.00026 0.00000 0.00067 0.00063 0.00801 Item Value Threshold Converged? Maximum Force 0.011079 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.180286 0.001800 NO RMS Displacement 0.032766 0.001200 NO Predicted change in Energy=-8.492895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.660682 0.601586 -3.315182 2 6 0 -9.959922 0.088780 -3.449207 3 8 0 -10.095956 -1.123598 -3.431180 4 6 0 -8.731431 2.009480 -3.391271 5 8 0 -7.668849 2.603600 -3.292221 6 6 0 -10.147641 2.420195 -3.604969 7 1 0 -10.385812 3.350306 -4.125286 8 6 0 -10.937115 1.248747 -3.614777 9 1 0 -11.835720 1.107782 -4.220862 10 6 0 -11.870256 3.516923 -1.764581 11 1 0 -12.304637 4.251085 -1.040818 12 1 0 -11.914332 4.011179 -2.771615 13 6 0 -12.695181 2.249587 -1.836827 14 1 0 -13.217571 2.253972 -2.829802 15 1 0 -13.477373 2.229589 -1.036670 16 6 0 -11.882415 1.004898 -1.785060 17 1 0 -12.457695 0.065586 -1.882967 18 6 0 -10.433758 3.278591 -1.503881 19 1 0 -9.818959 4.195569 -1.408681 20 6 0 -9.986418 2.135651 -0.852765 21 1 0 -9.008882 2.120049 -0.349112 22 6 0 -10.731341 0.962946 -0.988853 23 1 0 -10.353778 0.011343 -0.587919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403195 0.000000 3 O 2.247160 1.220119 0.000000 4 C 1.411722 2.280709 3.417557 0.000000 5 O 2.234349 3.405580 4.449962 1.221421 0.000000 6 C 2.366931 2.344141 3.548428 1.489968 2.505166 7 H 3.344817 3.357978 4.536696 2.252459 2.938275 8 C 2.385524 1.525728 2.523743 2.343867 3.552637 9 H 3.340263 2.269898 2.937589 3.337348 4.523567 10 C 4.604880 4.270773 5.240241 3.843270 4.562857 11 H 5.636486 5.350029 6.283257 4.828791 5.410504 12 H 4.744157 4.434418 5.487025 3.810726 4.502936 13 C 4.602024 3.840638 4.547121 4.264418 5.244760 14 H 4.871469 3.960303 4.638331 4.527745 5.578923 15 H 5.571581 4.772406 5.330246 5.302505 6.242302 16 C 3.589359 2.702709 3.229805 3.676656 4.752001 17 H 4.093390 2.948307 3.064136 4.465283 5.600050 18 C 3.686592 3.766126 4.817453 2.840915 3.361323 19 H 4.230019 4.587955 5.697435 3.145213 3.271859 20 C 3.189737 3.306341 4.157273 2.834594 3.397211 21 H 3.350305 3.826371 4.604576 3.056785 3.269770 22 C 3.135285 2.722608 3.274498 3.296435 4.168465 23 H 3.263882 2.889305 3.072246 3.805699 4.608892 6 7 8 9 10 6 C 0.000000 7 H 1.092045 0.000000 8 C 1.412677 2.231839 0.000000 9 H 2.225166 2.672131 1.093024 0.000000 10 C 2.749044 2.793611 3.072230 3.440707 0.000000 11 H 3.818333 3.742624 4.184425 4.495878 1.118711 12 H 2.519307 2.146055 3.049082 3.245953 1.122653 13 C 3.105704 3.432464 2.693247 2.779570 1.513889 14 H 3.170644 3.301376 2.612880 2.271191 2.131900 15 H 4.209467 4.511463 3.749879 3.754005 2.184011 16 C 2.885234 3.635576 2.073865 2.438421 2.512137 17 H 3.720998 4.484427 2.590598 2.634156 3.502974 18 C 2.287636 2.622824 2.971450 3.749653 1.479289 19 H 2.843179 2.900989 3.847193 4.637900 2.189760 20 C 2.771567 3.513445 3.052725 3.977500 2.507622 21 H 3.462292 4.203446 3.891249 4.899607 3.484577 22 C 3.050958 3.956778 2.649434 3.418553 2.902013 23 H 3.866220 4.864429 3.321644 4.073893 3.996665 11 12 13 14 15 11 H 0.000000 12 H 1.790406 0.000000 13 C 2.189098 2.141672 0.000000 14 H 2.832379 2.188513 1.122011 0.000000 15 H 2.337043 2.937208 1.119140 1.812020 0.000000 16 C 3.357067 3.164179 1.487454 2.105781 2.145658 17 H 4.272124 4.080765 2.197360 2.502588 2.537494 18 C 2.158787 2.082291 2.506738 3.249235 3.253042 19 H 2.513364 2.506428 3.498973 4.164126 4.169827 20 C 3.143972 3.304004 2.884226 3.789858 3.497057 21 H 3.985194 4.229248 3.977296 4.887210 4.522405 22 C 3.645520 3.724168 2.496232 3.352190 3.024460 23 H 4.688964 4.816902 3.471553 4.272790 3.857310 16 17 18 19 20 16 C 0.000000 17 H 1.105822 0.000000 18 C 2.710599 3.816206 0.000000 19 H 3.818363 4.923885 1.108102 0.000000 20 C 2.396367 3.384331 1.389379 2.140175 0.000000 21 H 3.400397 4.297423 2.169328 2.467123 1.099767 22 C 1.400241 2.141259 2.390820 3.385048 1.395947 23 H 2.181061 2.471145 3.394156 4.297375 2.172046 21 22 23 21 H 0.000000 22 C 2.171411 0.000000 23 H 2.512453 1.099478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.099056 -0.028179 0.230276 2 6 0 -1.438516 1.121742 -0.228337 3 8 0 -1.901054 2.205688 0.087587 4 6 0 -1.417983 -1.158471 -0.271260 5 8 0 -1.880742 -2.244012 0.043896 6 6 0 -0.272317 -0.709866 -1.111621 7 1 0 0.097326 -1.333083 -1.928643 8 6 0 -0.242850 0.702107 -1.078122 9 1 0 0.071705 1.338853 -1.908971 10 6 0 2.397900 -0.740603 -0.458748 11 1 0 3.410217 -1.139163 -0.198214 12 1 0 2.186967 -1.089809 -1.504651 13 6 0 2.378894 0.773151 -0.465755 14 1 0 2.299061 1.095585 -1.537470 15 1 0 3.330059 1.191827 -0.050461 16 6 0 1.211598 1.358472 0.246522 17 1 0 1.149635 2.462131 0.215902 18 6 0 1.340773 -1.345722 0.380661 19 1 0 1.361528 -2.452520 0.430253 20 6 0 0.777103 -0.665804 1.453211 21 1 0 0.281442 -1.211939 2.269021 22 6 0 0.713036 0.727360 1.392737 23 1 0 0.173057 1.295953 2.163434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492057 0.8868809 0.6692588 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3864773945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.006660 0.002876 -0.007056 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.422365583925E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9991 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 8 -0.002872767 -0.001589524 0.000861252 2 6 -0.011986400 0.013800322 -0.005427103 3 8 0.002252605 0.001222846 0.000417114 4 6 -0.004945947 0.003184102 -0.003396641 5 8 -0.001077993 -0.001220853 -0.000007913 6 6 0.004560583 -0.004211149 0.008565527 7 1 0.000132298 0.001255355 0.005522437 8 6 0.019009619 -0.014556629 0.001622897 9 1 -0.002372799 -0.000542649 0.003315760 10 6 0.000348004 0.001278080 -0.011917659 11 1 0.001191458 -0.001464932 0.004857524 12 1 -0.004874809 0.006524194 -0.002301079 13 6 -0.001681903 0.000782151 -0.009287715 14 1 -0.007626842 0.000127737 -0.000326007 15 1 0.000262280 -0.000599849 0.002316967 16 6 0.000033220 -0.005308948 0.010616089 17 1 0.001461475 0.000252851 -0.007219403 18 6 0.006878839 0.004168042 0.011113541 19 1 0.001279565 -0.002667954 -0.009205415 20 6 -0.001697655 -0.002096742 -0.000958566 21 1 0.000842698 -0.000035044 -0.000164781 22 6 0.000695276 0.002661183 0.001598485 23 1 0.000189193 -0.000962587 -0.000595309 ------------------------------------------------------------------- Cartesian Forces: Max 0.019009619 RMS 0.005465404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016776540 RMS 0.002027095 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06663 -0.00436 0.00009 0.00140 0.00307 Eigenvalues --- 0.00534 0.00757 0.00918 0.01028 0.01081 Eigenvalues --- 0.01516 0.01603 0.01940 0.02046 0.02140 Eigenvalues --- 0.02376 0.02441 0.02718 0.02818 0.02842 Eigenvalues --- 0.02940 0.03040 0.03250 0.03340 0.03722 Eigenvalues --- 0.04119 0.04610 0.05089 0.05516 0.05689 Eigenvalues --- 0.07508 0.08276 0.08332 0.10236 0.10512 Eigenvalues --- 0.10770 0.10938 0.14297 0.14747 0.15829 Eigenvalues --- 0.19118 0.19614 0.24056 0.26602 0.28398 Eigenvalues --- 0.28768 0.30900 0.32951 0.36818 0.37240 Eigenvalues --- 0.38251 0.39574 0.41431 0.41907 0.42698 Eigenvalues --- 0.43722 0.44465 0.48865 0.55768 0.67166 Eigenvalues --- 0.75953 1.00317 1.09577 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D88 D98 1 -0.56161 -0.51902 0.24703 0.11875 -0.11873 D97 D103 A39 D91 R25 1 -0.11850 0.10836 0.10780 0.10043 0.09933 RFO step: Lambda0=2.244871213D-04 Lambda=-1.32394853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03323734 RMS(Int)= 0.00090646 Iteration 2 RMS(Cart)= 0.00088593 RMS(Int)= 0.00038282 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00038282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65166 -0.00354 0.00000 0.00259 0.00260 2.65426 R2 2.66777 -0.00221 0.00000 -0.00231 -0.00219 2.66558 R3 2.30569 -0.00146 0.00000 0.00321 0.00321 2.30890 R4 2.88321 -0.01678 0.00000 -0.08218 -0.08229 2.80092 R5 2.30815 -0.00153 0.00000 0.00003 0.00003 2.30818 R6 2.81563 -0.00779 0.00000 -0.01918 -0.01912 2.79651 R7 2.06367 0.00002 0.00000 -0.00157 -0.00098 2.06269 R8 2.66957 0.00123 0.00000 -0.00441 -0.00442 2.66515 R9 4.32301 -0.00482 0.00000 0.03000 0.02980 4.35281 R10 4.05546 -0.00137 0.00000 -0.13526 -0.13497 3.92048 R11 2.06552 0.00050 0.00000 0.00192 0.00218 2.06770 R12 4.93763 0.00366 0.00000 0.12711 0.12613 5.06375 R13 3.91904 -0.00156 0.00000 0.03264 0.03232 3.95136 R14 4.29193 0.00017 0.00000 0.08762 0.08838 4.38031 R15 2.11406 0.00172 0.00000 0.00473 0.00473 2.11879 R16 2.12151 0.00244 0.00000 -0.00022 -0.00066 2.12085 R17 2.86084 0.00521 0.00000 0.00822 0.00824 2.86907 R18 2.79545 0.00628 0.00000 0.00462 0.00463 2.80008 R19 2.12029 0.00031 0.00000 0.00238 0.00319 2.12349 R20 2.11487 0.00148 0.00000 0.00463 0.00463 2.11950 R21 2.81088 0.00412 0.00000 0.00567 0.00566 2.81654 R22 2.08970 -0.00034 0.00000 -0.00086 -0.00086 2.08884 R23 2.64607 0.00124 0.00000 -0.00794 -0.00780 2.63827 R24 2.09401 -0.00229 0.00000 -0.00493 -0.00493 2.08908 R25 2.62555 0.00139 0.00000 -0.01047 -0.01064 2.61491 R26 2.07826 0.00067 0.00000 0.00119 0.00119 2.07945 R27 2.63796 0.00047 0.00000 0.00869 0.00865 2.64660 R28 2.07771 0.00068 0.00000 0.00093 0.00093 2.07864 A1 1.88906 -0.00089 0.00000 -0.00943 -0.00941 1.87965 A2 2.05438 -0.00376 0.00000 -0.02958 -0.02948 2.02490 A3 1.90239 0.00258 0.00000 0.01407 0.01387 1.91626 A4 2.32628 0.00119 0.00000 0.01558 0.01567 2.34196 A5 2.02320 0.00017 0.00000 0.00499 0.00495 2.02815 A6 1.90739 -0.00161 0.00000 -0.01141 -0.01137 1.89602 A7 2.35243 0.00145 0.00000 0.00653 0.00650 2.35893 A8 2.10646 -0.00059 0.00000 0.00370 0.00300 2.10947 A9 1.87926 -0.00016 0.00000 0.00279 0.00244 1.88170 A10 1.66151 -0.00016 0.00000 0.00470 0.00514 1.66665 A11 2.19086 0.00055 0.00000 0.01645 0.01624 2.20710 A12 1.66166 -0.00161 0.00000 -0.04981 -0.04942 1.61224 A13 1.82104 0.00225 0.00000 0.00271 0.00206 1.82310 A14 1.68815 0.00348 0.00000 0.08747 0.08822 1.77637 A15 1.84602 0.00011 0.00000 0.00471 0.00497 1.85099 A16 2.08137 -0.00026 0.00000 0.00246 0.00271 2.08408 A17 2.53026 0.00104 0.00000 0.04301 0.04296 2.57321 A18 1.67780 0.00051 0.00000 0.04183 0.04203 1.71983 A19 2.17760 0.00102 0.00000 0.00561 0.00499 2.18259 A20 1.73822 -0.00040 0.00000 -0.03995 -0.04009 1.69813 A21 1.92422 -0.00072 0.00000 -0.00524 -0.00599 1.91823 A22 1.67028 -0.00110 0.00000 -0.04778 -0.04791 1.62237 A23 0.90505 0.00089 0.00000 -0.00816 -0.00800 0.89705 A24 1.85060 -0.00055 0.00000 0.00152 0.00225 1.85285 A25 1.94838 0.00068 0.00000 -0.01342 -0.01373 1.93465 A26 1.94848 -0.00137 0.00000 -0.02291 -0.02347 1.92501 A27 1.88006 0.00084 0.00000 0.01728 0.01656 1.89662 A28 1.84122 0.00174 0.00000 0.02508 0.02464 1.86586 A29 1.98524 -0.00113 0.00000 -0.00283 -0.00252 1.98271 A30 1.98479 -0.00475 0.00000 -0.02962 -0.03059 1.95420 A31 1.86780 0.00011 0.00000 0.00702 0.00664 1.87444 A32 1.94087 0.00036 0.00000 -0.00980 -0.00982 1.93105 A33 1.98352 -0.00036 0.00000 0.00087 0.00041 1.98393 A34 1.88327 0.00001 0.00000 -0.00041 -0.00009 1.88318 A35 1.86343 0.00112 0.00000 0.03465 0.03462 1.89805 A36 1.91991 -0.00114 0.00000 -0.02909 -0.02939 1.89052 A37 1.42834 -0.00161 0.00000 -0.03872 -0.03859 1.38975 A38 1.83050 -0.00197 0.00000 -0.05843 -0.05836 1.77215 A39 1.69105 -0.00056 0.00000 0.00311 0.00281 1.69387 A40 1.83267 -0.00156 0.00000 -0.04435 -0.04403 1.78864 A41 1.70167 -0.00056 0.00000 -0.00542 -0.00534 1.69633 A42 2.00805 -0.00017 0.00000 0.00266 0.00203 2.01007 A43 2.08753 0.00043 0.00000 0.00098 0.00116 2.08869 A44 2.04042 0.00124 0.00000 0.02207 0.02148 2.06190 A45 1.59084 -0.00074 0.00000 -0.02226 -0.02263 1.56821 A46 1.89655 -0.00178 0.00000 -0.05976 -0.05944 1.83711 A47 1.65236 -0.00083 0.00000 0.01243 0.01246 1.66483 A48 2.00489 0.00011 0.00000 0.00458 0.00253 2.00742 A49 2.12678 0.00002 0.00000 0.00540 0.00534 2.13213 A50 2.05087 0.00140 0.00000 0.02161 0.02125 2.07212 A51 2.10886 -0.00057 0.00000 0.00211 0.00220 2.11106 A52 2.06414 0.00092 0.00000 0.00196 0.00176 2.06590 A53 2.10256 -0.00044 0.00000 -0.00485 -0.00479 2.09777 A54 2.05889 0.00074 0.00000 0.00097 0.00100 2.05988 A55 2.11248 -0.00097 0.00000 -0.00079 -0.00090 2.11158 A56 2.10400 0.00008 0.00000 -0.00273 -0.00289 2.10110 D1 3.12006 -0.00014 0.00000 0.01262 0.01269 3.13276 D2 -0.00638 -0.00041 0.00000 0.00831 0.00837 0.00199 D3 -3.13961 0.00054 0.00000 -0.00173 -0.00166 -3.14127 D4 -0.01491 0.00068 0.00000 0.00359 0.00352 -0.01139 D5 0.02598 -0.00011 0.00000 -0.01756 -0.01745 0.00853 D6 2.58916 0.00151 0.00000 0.00271 0.00285 2.59201 D7 -2.32664 -0.00123 0.00000 -0.00588 -0.00550 -2.33215 D8 -1.94767 0.00046 0.00000 -0.02784 -0.02772 -1.97540 D9 -3.09719 -0.00037 0.00000 -0.02225 -0.02231 -3.11949 D10 -0.53401 0.00124 0.00000 -0.00198 -0.00201 -0.53602 D11 0.83337 -0.00149 0.00000 -0.01056 -0.01036 0.82301 D12 1.21234 0.00020 0.00000 -0.03253 -0.03258 1.17976 D13 -2.65494 -0.00061 0.00000 -0.06521 -0.06483 -2.71976 D14 0.03184 -0.00082 0.00000 -0.01525 -0.01489 0.01695 D15 1.89682 0.00149 0.00000 -0.01013 -0.01035 1.88647 D16 0.46525 -0.00046 0.00000 -0.05856 -0.05833 0.40692 D17 -3.13116 -0.00067 0.00000 -0.00860 -0.00839 -3.13955 D18 -1.26618 0.00164 0.00000 -0.00348 -0.00385 -1.27003 D19 -2.36914 -0.00115 0.00000 0.03951 0.03867 -2.33047 D20 1.31265 -0.00062 0.00000 -0.01525 -0.01645 1.29620 D21 -0.63780 -0.00244 0.00000 0.01506 0.01492 -0.62287 D22 -0.03389 0.00049 0.00000 0.01890 0.01879 -0.01510 D23 -2.55598 -0.00067 0.00000 -0.00145 -0.00202 -2.55800 D24 2.68187 0.00170 0.00000 0.04453 0.04440 2.72627 D25 1.76125 0.00083 0.00000 0.06627 0.06632 1.82757 D26 2.62500 -0.00013 0.00000 0.06744 0.06761 2.69260 D27 0.10291 -0.00128 0.00000 0.04709 0.04680 0.14971 D28 -0.94242 0.00108 0.00000 0.09307 0.09321 -0.84921 D29 -1.86305 0.00022 0.00000 0.11481 0.11513 -1.74792 D30 -1.78524 -0.00012 0.00000 0.01185 0.01160 -1.77364 D31 1.97586 -0.00127 0.00000 -0.00849 -0.00921 1.96664 D32 0.93053 0.00109 0.00000 0.03748 0.03720 0.96773 D33 0.00990 0.00022 0.00000 0.05923 0.05912 0.06902 D34 -3.04322 -0.00114 0.00000 -0.06183 -0.06165 -3.10486 D35 1.20151 -0.00063 0.00000 -0.04656 -0.04695 1.15456 D36 -0.91230 -0.00126 0.00000 -0.05790 -0.05793 -0.97023 D37 1.11888 -0.00025 0.00000 -0.05826 -0.05797 1.06092 D38 -0.91957 0.00026 0.00000 -0.04299 -0.04327 -0.96284 D39 -3.03338 -0.00037 0.00000 -0.05433 -0.05425 -3.08763 D40 -1.12773 -0.00093 0.00000 -0.05696 -0.05711 -1.18485 D41 3.11699 -0.00042 0.00000 -0.04169 -0.04242 3.07458 D42 1.00318 -0.00105 0.00000 -0.05303 -0.05339 0.94979 D43 0.33718 0.00076 0.00000 -0.03674 -0.03732 0.29985 D44 1.05355 0.00230 0.00000 -0.02729 -0.02809 1.02547 D45 -1.32295 0.00113 0.00000 -0.02391 -0.02389 -1.34684 D46 0.56683 0.00044 0.00000 0.00089 0.00089 0.56772 D47 2.99927 0.00099 0.00000 -0.02881 -0.02824 2.97102 D48 -1.21932 0.00016 0.00000 -0.03730 -0.03696 -1.25629 D49 0.88415 0.00080 0.00000 -0.02933 -0.02889 0.85526 D50 1.09115 0.00083 0.00000 -0.05061 -0.05040 1.04075 D51 -3.12744 0.00000 0.00000 -0.05910 -0.05912 3.09663 D52 -1.02396 0.00064 0.00000 -0.05113 -0.05104 -1.07501 D53 -1.18414 0.00061 0.00000 -0.02757 -0.02789 -1.21204 D54 0.88045 -0.00022 0.00000 -0.03606 -0.03661 0.84384 D55 2.98393 0.00042 0.00000 -0.02809 -0.02854 2.95539 D56 -0.41572 0.00041 0.00000 0.00206 0.00223 -0.41349 D57 1.64887 -0.00042 0.00000 -0.00642 -0.00649 1.64238 D58 -2.53084 0.00022 0.00000 0.00154 0.00158 -2.52925 D59 2.64981 -0.00123 0.00000 0.02745 0.02780 2.67761 D60 -1.54531 -0.00030 0.00000 0.02143 0.02148 -1.52383 D61 0.58085 -0.00023 0.00000 0.04092 0.04176 0.62261 D62 1.89283 0.00119 0.00000 0.00036 0.00027 1.89309 D63 -0.15999 0.00092 0.00000 0.00203 0.00183 -0.15816 D64 -2.33779 0.00244 0.00000 0.04819 0.04805 -2.28974 D65 -0.13203 0.00098 0.00000 -0.00443 -0.00465 -0.13668 D66 -2.18484 0.00071 0.00000 -0.00275 -0.00308 -2.18793 D67 1.92054 0.00223 0.00000 0.04340 0.04314 1.96368 D68 -2.16617 -0.00106 0.00000 -0.04504 -0.04491 -2.21108 D69 2.06420 -0.00133 0.00000 -0.04336 -0.04334 2.02086 D70 -0.11360 0.00019 0.00000 0.00279 0.00288 -0.11072 D71 -2.81978 -0.00174 0.00000 -0.03153 -0.03144 -2.85122 D72 -0.87845 -0.00408 0.00000 -0.10881 -0.10856 -0.98701 D73 1.78399 -0.00030 0.00000 -0.03272 -0.03233 1.75166 D74 -0.81742 -0.00208 0.00000 -0.02675 -0.02675 -0.84417 D75 1.12391 -0.00442 0.00000 -0.10403 -0.10387 1.02004 D76 -2.49683 -0.00064 0.00000 -0.02794 -0.02764 -2.52447 D77 1.23927 -0.00055 0.00000 0.00895 0.00851 1.24778 D78 -3.10259 -0.00289 0.00000 -0.06833 -0.06861 3.11199 D79 -0.44014 0.00088 0.00000 0.00777 0.00762 -0.43253 D80 1.46747 0.00036 0.00000 0.01475 0.01448 1.48196 D81 1.61953 0.00042 0.00000 0.03130 0.03075 1.65028 D82 -2.72551 0.00085 0.00000 0.00680 0.00647 -2.71904 D83 -2.57345 0.00091 0.00000 0.02335 0.02273 -2.55072 D84 -0.66229 0.00010 0.00000 -0.00915 -0.00972 -0.67201 D85 -0.51023 0.00016 0.00000 0.00739 0.00654 -0.50369 D86 -1.17237 0.00020 0.00000 -0.00262 -0.00255 -1.17493 D87 -3.09470 0.00233 0.00000 0.04563 0.04561 -3.04909 D88 0.62009 -0.00070 0.00000 -0.00686 -0.00683 0.61326 D89 0.88273 0.00086 0.00000 0.02916 0.02933 0.91206 D90 -1.03960 0.00300 0.00000 0.07741 0.07750 -0.96210 D91 2.67519 -0.00003 0.00000 0.02491 0.02505 2.70024 D92 2.92180 0.00090 0.00000 0.03291 0.03261 2.95441 D93 0.99947 0.00303 0.00000 0.08116 0.08077 1.08024 D94 -1.56892 0.00000 0.00000 0.02866 0.02833 -1.54060 D95 1.20013 -0.00089 0.00000 -0.00075 -0.00114 1.19899 D96 -1.80808 0.00034 0.00000 0.02108 0.02096 -1.78712 D97 -0.58630 0.00000 0.00000 -0.00136 -0.00149 -0.58779 D98 2.68868 0.00124 0.00000 0.02048 0.02061 2.70929 D99 3.13879 -0.00263 0.00000 -0.04847 -0.04905 3.08975 D100 0.13058 -0.00140 0.00000 -0.02664 -0.02695 0.10364 D101 1.88238 -0.00020 0.00000 -0.00458 -0.00437 1.87800 D102 -1.12739 0.00062 0.00000 0.00246 0.00297 -1.12442 D103 -2.75547 -0.00159 0.00000 -0.02242 -0.02265 -2.77812 D104 0.51795 -0.00077 0.00000 -0.01538 -0.01531 0.50264 D105 -0.10494 0.00194 0.00000 0.05102 0.05125 -0.05370 D106 -3.11471 0.00276 0.00000 0.05806 0.05859 -3.05612 D107 0.00939 0.00034 0.00000 0.01279 0.01274 0.02212 D108 3.01827 -0.00097 0.00000 -0.00878 -0.00906 3.00921 D109 -3.00087 0.00117 0.00000 0.01926 0.01948 -2.98139 D110 0.00801 -0.00014 0.00000 -0.00231 -0.00233 0.00569 Item Value Threshold Converged? Maximum Force 0.016777 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.136482 0.001800 NO RMS Displacement 0.033281 0.001200 NO Predicted change in Energy=-6.264416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.634233 0.633260 -3.348003 2 6 0 -9.933144 0.107860 -3.446024 3 8 0 -10.023733 -1.109701 -3.399322 4 6 0 -8.732334 2.037848 -3.432823 5 8 0 -7.681699 2.657020 -3.364302 6 6 0 -10.155897 2.402773 -3.606752 7 1 0 -10.438630 3.347961 -4.073781 8 6 0 -10.910338 1.211195 -3.602884 9 1 0 -11.822140 1.042812 -4.183827 10 6 0 -11.853136 3.523462 -1.777261 11 1 0 -12.276782 4.242315 -1.028330 12 1 0 -11.892845 4.046530 -2.769424 13 6 0 -12.699088 2.265256 -1.857011 14 1 0 -13.242708 2.287650 -2.840210 15 1 0 -13.466419 2.252239 -1.039091 16 6 0 -11.906831 1.005403 -1.776191 17 1 0 -12.486082 0.075556 -1.923479 18 6 0 -10.424389 3.260223 -1.485814 19 1 0 -9.781021 4.158564 -1.451577 20 6 0 -10.005114 2.116572 -0.829283 21 1 0 -9.028048 2.079756 -0.324451 22 6 0 -10.772902 0.952969 -0.963429 23 1 0 -10.408210 -0.003678 -0.561234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404572 0.000000 3 O 2.229631 1.221819 0.000000 4 C 1.410563 2.273097 3.402337 0.000000 5 O 2.236782 3.402043 4.435598 1.221435 0.000000 6 C 2.348104 2.311294 3.521075 1.479848 2.499016 7 H 3.339492 3.338840 4.527448 2.244697 2.929408 8 C 2.362124 1.482181 2.492802 2.335803 3.545623 9 H 3.321007 2.233113 2.912563 3.331817 4.518909 10 C 4.602374 4.258812 5.238702 3.832407 4.546462 11 H 5.627995 5.332129 6.272313 4.817091 5.393025 12 H 4.754337 4.450993 5.520604 3.803121 4.474189 13 C 4.627042 3.850943 4.574558 4.274345 5.253532 14 H 4.922693 4.008954 4.713428 4.555992 5.597851 15 H 5.594837 4.782857 5.359610 5.309188 6.247676 16 C 3.649519 2.736671 3.264090 3.726635 4.806421 17 H 4.144520 2.972655 3.105819 4.496591 5.641101 18 C 3.684202 3.744481 4.787303 2.854487 3.378598 19 H 4.164052 4.517650 5.622031 3.085857 3.212524 20 C 3.228542 3.299611 4.124837 2.899066 3.480900 21 H 3.374805 3.801551 4.540799 3.122688 3.374401 22 C 3.219055 2.753667 3.278633 3.382127 4.268901 23 H 3.364338 2.925772 3.070156 3.901591 4.729732 6 7 8 9 10 6 C 0.000000 7 H 1.091528 0.000000 8 C 1.410339 2.238308 0.000000 9 H 2.226854 2.690710 1.094180 0.000000 10 C 2.735618 2.702894 3.093275 3.456320 0.000000 11 H 3.811867 3.667894 4.205138 4.516711 1.121214 12 H 2.533780 2.074629 3.114338 3.320822 1.122304 13 C 3.090036 3.346041 2.712700 2.770827 1.518248 14 H 3.182648 3.241730 2.679622 2.317961 2.141963 15 H 4.192268 4.424643 3.767009 3.749098 2.182564 16 C 2.892987 3.594735 2.090970 2.409416 2.518632 17 H 3.698528 4.418653 2.567692 2.546680 3.508569 18 C 2.303408 2.589494 2.986076 3.761635 1.481741 19 H 2.805016 2.822318 3.819747 4.619445 2.191594 20 C 2.796244 3.497288 3.054832 3.963270 2.508622 21 H 3.485668 4.201853 3.878858 4.876165 3.489423 22 C 3.077302 3.939799 2.655616 3.388206 2.904594 23 H 3.889711 4.855141 3.313560 4.027098 4.000906 11 12 13 14 15 11 H 0.000000 12 H 1.793641 0.000000 13 C 2.184906 2.157652 0.000000 14 H 2.834896 2.218288 1.123701 0.000000 15 H 2.318568 2.947825 1.121589 1.815305 0.000000 16 C 3.342717 3.199244 1.490447 2.135617 2.128434 17 H 4.266963 4.103193 2.201040 2.511222 2.545811 18 C 2.145963 2.102926 2.510378 3.274632 3.235667 19 H 2.532780 2.491801 3.502014 4.172757 4.169698 20 C 3.117511 3.324517 2.887183 3.815116 3.470311 21 H 3.965650 4.248901 3.982422 4.912802 4.498845 22 C 3.617412 3.753134 2.496153 3.376926 2.991465 23 H 4.662423 4.846074 3.474942 4.298639 3.830163 16 17 18 19 20 16 C 0.000000 17 H 1.105369 0.000000 18 C 2.714068 3.818931 0.000000 19 H 3.816657 4.920468 1.105492 0.000000 20 C 2.397469 3.393849 1.383749 2.146439 0.000000 21 H 3.398408 4.304847 2.166110 2.481699 1.100396 22 C 1.396112 2.150939 2.391186 3.390864 1.400523 23 H 2.177207 2.485868 3.392367 4.302364 2.174809 21 22 23 21 H 0.000000 22 C 2.173121 0.000000 23 H 2.510301 1.099969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.114481 -0.002907 0.226515 2 6 0 -1.419764 1.125747 -0.238600 3 8 0 -1.876002 2.209858 0.092144 4 6 0 -1.450518 -1.147009 -0.263250 5 8 0 -1.930394 -2.225221 0.051521 6 6 0 -0.298561 -0.710443 -1.083224 7 1 0 0.114162 -1.358160 -1.858826 8 6 0 -0.263959 0.699322 -1.062700 9 1 0 0.067352 1.331942 -1.891707 10 6 0 2.362768 -0.818783 -0.459368 11 1 0 3.364918 -1.226491 -0.165103 12 1 0 2.150277 -1.222224 -1.484867 13 6 0 2.396104 0.697412 -0.530911 14 1 0 2.342399 0.983825 -1.616171 15 1 0 3.361444 1.091591 -0.117750 16 6 0 1.272641 1.355536 0.194440 17 1 0 1.220193 2.453973 0.082522 18 6 0 1.309122 -1.347295 0.438441 19 1 0 1.244757 -2.449913 0.485382 20 6 0 0.795629 -0.605896 1.487923 21 1 0 0.286393 -1.096054 2.331306 22 6 0 0.786444 0.790009 1.374660 23 1 0 0.275680 1.406084 2.129315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503128 0.8788269 0.6659672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0319149678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.011105 -0.004068 0.009063 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.465312921651E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9990 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 8 0.002299827 -0.000321898 0.001093314 2 6 0.004713687 -0.013855270 -0.000040133 3 8 0.000174236 -0.000516828 -0.000210783 4 6 0.002082970 0.001942778 -0.000203688 5 8 -0.000667881 -0.000914624 -0.000192961 6 6 -0.003637280 0.000224701 0.003263592 7 1 -0.000123106 0.000457834 0.003844154 8 6 0.003057006 0.009724524 -0.008152684 9 1 -0.003159701 0.000762377 0.003182678 10 6 -0.000045874 -0.000680987 -0.006639513 11 1 0.000684718 -0.001255966 0.003210298 12 1 -0.004061587 0.004737783 -0.001212536 13 6 0.000364391 0.001029486 -0.007049770 14 1 -0.004186659 -0.001438427 0.001173420 15 1 -0.000294001 0.000346880 0.000936681 16 6 -0.002794679 -0.003420283 0.012641077 17 1 0.001695960 0.000412834 -0.004710695 18 6 0.004557899 0.004790306 0.007808504 19 1 0.001277225 -0.002012936 -0.005986360 20 6 -0.001287021 -0.000190176 -0.000552415 21 1 0.000449755 -0.000066519 -0.000217053 22 6 -0.001237692 0.000807482 -0.001581332 23 1 0.000137808 -0.000563070 -0.000403796 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855270 RMS 0.003786046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012945268 RMS 0.001409029 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06795 -0.00165 -0.00026 0.00162 0.00308 Eigenvalues --- 0.00519 0.00769 0.00918 0.00983 0.01083 Eigenvalues --- 0.01516 0.01611 0.01941 0.02045 0.02142 Eigenvalues --- 0.02359 0.02429 0.02708 0.02808 0.02824 Eigenvalues --- 0.02941 0.03015 0.03235 0.03308 0.03693 Eigenvalues --- 0.04087 0.04577 0.05036 0.05494 0.05679 Eigenvalues --- 0.07495 0.08280 0.08301 0.10320 0.10497 Eigenvalues --- 0.10725 0.10994 0.14306 0.14774 0.16059 Eigenvalues --- 0.19116 0.19945 0.24494 0.27247 0.28298 Eigenvalues --- 0.28568 0.31108 0.32750 0.36751 0.37148 Eigenvalues --- 0.38172 0.39547 0.41427 0.41904 0.42732 Eigenvalues --- 0.43714 0.44672 0.49055 0.55664 0.67105 Eigenvalues --- 0.75905 1.00318 1.09612 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.56427 -0.51905 0.24542 -0.12120 0.11818 D97 D103 A39 R25 R23 1 -0.11642 0.11091 0.10595 0.10174 0.09887 RFO step: Lambda0=1.304776946D-04 Lambda=-9.18443797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03190867 RMS(Int)= 0.00097444 Iteration 2 RMS(Cart)= 0.00112290 RMS(Int)= 0.00039934 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00039934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65426 0.00181 0.00000 0.00109 0.00090 2.65516 R2 2.66558 0.00268 0.00000 -0.00452 -0.00461 2.66097 R3 2.30890 0.00049 0.00000 -0.00143 -0.00143 2.30748 R4 2.80092 0.01295 0.00000 0.02688 0.02685 2.82777 R5 2.30818 -0.00105 0.00000 -0.00129 -0.00129 2.30689 R6 2.79651 0.00300 0.00000 0.01541 0.01554 2.81205 R7 2.06269 0.00004 0.00000 -0.00194 -0.00217 2.06052 R8 2.66515 -0.00002 0.00000 0.00050 0.00008 2.66523 R9 4.35281 -0.00191 0.00000 -0.20712 -0.20805 4.14476 R10 3.92048 -0.00017 0.00000 0.04291 0.04350 3.96398 R11 2.06770 0.00096 0.00000 -0.00440 -0.00422 2.06348 R12 5.06375 0.00270 0.00000 0.05333 0.05255 5.11631 R13 3.95136 0.00203 0.00000 0.11384 0.11354 4.06490 R14 4.38031 0.00011 0.00000 -0.01323 -0.01282 4.36749 R15 2.11879 0.00108 0.00000 0.00256 0.00256 2.12135 R16 2.12085 0.00182 0.00000 0.00297 0.00370 2.12455 R17 2.86907 0.00258 0.00000 0.00334 0.00368 2.87275 R18 2.80008 0.00410 0.00000 -0.00307 -0.00236 2.79773 R19 2.12349 -0.00048 0.00000 -0.00298 -0.00277 2.12072 R20 2.11950 0.00088 0.00000 0.00274 0.00274 2.12223 R21 2.81654 0.00163 0.00000 -0.00197 -0.00188 2.81465 R22 2.08884 -0.00061 0.00000 -0.00381 -0.00381 2.08503 R23 2.63827 -0.00143 0.00000 -0.00910 -0.00887 2.62940 R24 2.08908 -0.00108 0.00000 0.00164 0.00164 2.09071 R25 2.61491 0.00038 0.00000 0.00643 0.00645 2.62136 R26 2.07945 0.00030 0.00000 -0.00013 -0.00013 2.07932 R27 2.64660 0.00150 0.00000 -0.00263 -0.00235 2.64425 R28 2.07864 0.00039 0.00000 0.00026 0.00026 2.07890 A1 1.87965 0.00059 0.00000 0.00146 0.00127 1.88092 A2 2.02490 0.00113 0.00000 0.00275 0.00278 2.02768 A3 1.91626 -0.00268 0.00000 -0.00146 -0.00152 1.91474 A4 2.34196 0.00156 0.00000 -0.00127 -0.00124 2.34072 A5 2.02815 -0.00155 0.00000 0.00069 0.00061 2.02876 A6 1.89602 0.00209 0.00000 0.00511 0.00528 1.90131 A7 2.35893 -0.00055 0.00000 -0.00582 -0.00591 2.35302 A8 2.10947 0.00027 0.00000 -0.00458 -0.00469 2.10478 A9 1.88170 -0.00045 0.00000 -0.00226 -0.00261 1.87909 A10 1.66665 -0.00005 0.00000 0.01780 0.01820 1.68485 A11 2.20710 0.00012 0.00000 0.00263 0.00321 2.21031 A12 1.61224 -0.00142 0.00000 -0.03106 -0.03183 1.58041 A13 1.82310 0.00177 0.00000 0.02711 0.02707 1.85017 A14 1.77637 0.00262 0.00000 0.04007 0.03906 1.81543 A15 1.85099 0.00045 0.00000 -0.00253 -0.00227 1.84872 A16 2.08408 0.00009 0.00000 0.01483 0.01435 2.09843 A17 2.57321 -0.00010 0.00000 -0.00564 -0.00547 2.56774 A18 1.71983 0.00024 0.00000 0.00625 0.00642 1.72625 A19 2.18259 0.00049 0.00000 0.01604 0.01514 2.19773 A20 1.69813 -0.00026 0.00000 0.00235 0.00181 1.69994 A21 1.91823 -0.00084 0.00000 -0.02299 -0.02354 1.89469 A22 1.62237 -0.00103 0.00000 -0.02661 -0.02625 1.59612 A23 0.89705 -0.00011 0.00000 -0.00817 -0.00804 0.88901 A24 1.85285 -0.00029 0.00000 0.00509 0.00560 1.85845 A25 1.93465 0.00024 0.00000 -0.01467 -0.01521 1.91944 A26 1.92501 -0.00070 0.00000 -0.02136 -0.02223 1.90278 A27 1.89662 0.00045 0.00000 0.02130 0.02044 1.91706 A28 1.86586 0.00093 0.00000 0.02385 0.02470 1.89056 A29 1.98271 -0.00055 0.00000 -0.01066 -0.01083 1.97188 A30 1.95420 -0.00311 0.00000 -0.09989 -0.09858 1.85561 A31 1.87444 0.00011 0.00000 0.00000 0.00004 1.87448 A32 1.93105 -0.00001 0.00000 -0.00799 -0.00809 1.92296 A33 1.98393 0.00020 0.00000 0.00405 0.00402 1.98795 A34 1.88318 -0.00001 0.00000 -0.00088 -0.00081 1.88237 A35 1.89805 0.00048 0.00000 0.02065 0.02047 1.91852 A36 1.89052 -0.00074 0.00000 -0.01519 -0.01529 1.87524 A37 1.38975 -0.00030 0.00000 -0.00817 -0.00836 1.38139 A38 1.77215 -0.00036 0.00000 -0.01291 -0.01328 1.75886 A39 1.69387 -0.00047 0.00000 -0.02925 -0.02929 1.66457 A40 1.78864 -0.00104 0.00000 -0.00543 -0.00540 1.78323 A41 1.69633 -0.00064 0.00000 -0.02206 -0.02169 1.67464 A42 2.01007 -0.00007 0.00000 0.00077 0.00019 2.01026 A43 2.08869 0.00043 0.00000 0.01015 0.00926 2.09795 A44 2.06190 0.00075 0.00000 0.01847 0.01807 2.07997 A45 1.56821 -0.00031 0.00000 0.04779 0.04795 1.61616 A46 1.83711 -0.00121 0.00000 -0.05956 -0.06006 1.77706 A47 1.66483 -0.00078 0.00000 0.02301 0.02320 1.68803 A48 2.00742 0.00048 0.00000 -0.00321 -0.00228 2.00514 A49 2.13213 -0.00068 0.00000 -0.00085 -0.00216 2.12997 A50 2.07212 0.00107 0.00000 -0.00103 -0.00082 2.07130 A51 2.11106 -0.00039 0.00000 0.00163 0.00149 2.11255 A52 2.06590 0.00062 0.00000 -0.00522 -0.00500 2.06090 A53 2.09777 -0.00031 0.00000 0.00250 0.00237 2.10014 A54 2.05988 0.00062 0.00000 -0.00302 -0.00261 2.05728 A55 2.11158 -0.00065 0.00000 0.00214 0.00192 2.11350 A56 2.10110 -0.00006 0.00000 -0.00078 -0.00104 2.10006 D1 3.13276 0.00007 0.00000 -0.00246 -0.00229 3.13046 D2 0.00199 -0.00011 0.00000 -0.00399 -0.00383 -0.00184 D3 -3.14127 0.00046 0.00000 0.01498 0.01480 -3.12647 D4 -0.01139 0.00038 0.00000 0.01354 0.01345 0.00206 D5 0.00853 -0.00021 0.00000 -0.00746 -0.00763 0.00090 D6 2.59201 0.00151 0.00000 0.03974 0.03971 2.63172 D7 -2.33215 -0.00043 0.00000 0.00330 0.00343 -2.32872 D8 -1.97540 0.00047 0.00000 0.01573 0.01601 -1.95938 D9 -3.11949 -0.00043 0.00000 -0.00940 -0.00959 -3.12909 D10 -0.53602 0.00130 0.00000 0.03780 0.03775 -0.49827 D11 0.82301 -0.00064 0.00000 0.00135 0.00147 0.82448 D12 1.17976 0.00026 0.00000 0.01379 0.01406 1.19382 D13 -2.71976 -0.00039 0.00000 -0.00976 -0.01034 -2.73010 D14 0.01695 -0.00052 0.00000 -0.01842 -0.01845 -0.00151 D15 1.88647 0.00127 0.00000 0.01663 0.01676 1.90323 D16 0.40692 -0.00049 0.00000 -0.01149 -0.01196 0.39496 D17 -3.13955 -0.00061 0.00000 -0.02016 -0.02007 3.12356 D18 -1.27003 0.00117 0.00000 0.01489 0.01514 -1.25489 D19 -2.33047 -0.00073 0.00000 -0.03497 -0.03494 -2.36541 D20 1.29620 -0.00045 0.00000 -0.02291 -0.02322 1.27298 D21 -0.62287 -0.00162 0.00000 -0.03360 -0.03340 -0.65627 D22 -0.01510 0.00045 0.00000 0.01544 0.01546 0.00036 D23 -2.55800 -0.00123 0.00000 -0.03416 -0.03456 -2.59256 D24 2.72627 0.00049 0.00000 0.00717 0.00718 2.73344 D25 1.82757 0.00059 0.00000 0.01220 0.01244 1.84000 D26 2.69260 0.00035 0.00000 0.00391 0.00423 2.69683 D27 0.14971 -0.00133 0.00000 -0.04570 -0.04579 0.10391 D28 -0.84921 0.00039 0.00000 -0.00437 -0.00406 -0.85327 D29 -1.74792 0.00049 0.00000 0.00067 0.00121 -1.74671 D30 -1.77364 -0.00001 0.00000 -0.01359 -0.01411 -1.78775 D31 1.96664 -0.00169 0.00000 -0.06319 -0.06413 1.90251 D32 0.96773 0.00003 0.00000 -0.02186 -0.02239 0.94533 D33 0.06902 0.00013 0.00000 -0.01683 -0.01713 0.05189 D34 -3.10486 0.00000 0.00000 0.00409 0.00324 -3.10163 D35 1.15456 -0.00025 0.00000 0.00075 0.00075 1.15530 D36 -0.97023 -0.00076 0.00000 0.00979 0.00989 -0.96034 D37 1.06092 -0.00007 0.00000 0.01109 0.01068 1.07160 D38 -0.96284 -0.00032 0.00000 0.00775 0.00819 -0.95466 D39 -3.08763 -0.00083 0.00000 0.01679 0.01733 -3.07030 D40 -1.18485 -0.00014 0.00000 0.01254 0.01223 -1.17262 D41 3.07458 -0.00039 0.00000 0.00920 0.00974 3.08431 D42 0.94979 -0.00090 0.00000 0.01824 0.01888 0.96867 D43 0.29985 0.00080 0.00000 0.03642 0.03500 0.33485 D44 1.02547 0.00158 0.00000 0.02834 0.02820 1.05367 D45 -1.34684 0.00122 0.00000 0.03943 0.03946 -1.30739 D46 0.56772 0.00037 0.00000 0.00915 0.00871 0.57643 D47 2.97102 0.00081 0.00000 0.00833 0.00864 2.97967 D48 -1.25629 0.00031 0.00000 -0.00148 -0.00132 -1.25760 D49 0.85526 0.00061 0.00000 0.00924 0.00929 0.86456 D50 1.04075 0.00045 0.00000 0.01517 0.01529 1.05604 D51 3.09663 -0.00005 0.00000 0.00536 0.00533 3.10196 D52 -1.07501 0.00025 0.00000 0.01608 0.01594 -1.05907 D53 -1.21204 0.00072 0.00000 0.01897 0.01888 -1.19315 D54 0.84384 0.00023 0.00000 0.00916 0.00892 0.85276 D55 2.95539 0.00052 0.00000 0.01989 0.01953 2.97492 D56 -0.41349 0.00015 0.00000 -0.00374 -0.00359 -0.41708 D57 1.64238 -0.00035 0.00000 -0.01355 -0.01355 1.62883 D58 -2.52925 -0.00005 0.00000 -0.00283 -0.00294 -2.53219 D59 2.67761 -0.00064 0.00000 -0.05321 -0.05248 2.62513 D60 -1.52383 -0.00029 0.00000 -0.05658 -0.05651 -1.58034 D61 0.62261 -0.00014 0.00000 -0.04272 -0.04177 0.58084 D62 1.89309 0.00089 0.00000 0.07354 0.07354 1.96663 D63 -0.15816 0.00086 0.00000 0.07900 0.07889 -0.07927 D64 -2.28974 0.00169 0.00000 0.10198 0.10196 -2.18778 D65 -0.13668 0.00085 0.00000 0.06308 0.06344 -0.07324 D66 -2.18793 0.00081 0.00000 0.06854 0.06879 -2.11914 D67 1.96368 0.00164 0.00000 0.09151 0.09186 2.05554 D68 -2.21108 -0.00028 0.00000 0.02515 0.02488 -2.18619 D69 2.02086 -0.00031 0.00000 0.03061 0.03024 2.05110 D70 -0.11072 0.00052 0.00000 0.05359 0.05331 -0.05741 D71 -2.85122 -0.00122 0.00000 -0.04477 -0.04415 -2.89537 D72 -0.98701 -0.00265 0.00000 -0.08820 -0.08792 -1.07493 D73 1.75166 -0.00006 0.00000 -0.10215 -0.10195 1.64971 D74 -0.84417 -0.00141 0.00000 -0.03650 -0.03562 -0.87979 D75 1.02004 -0.00284 0.00000 -0.07993 -0.07939 0.94065 D76 -2.52447 -0.00025 0.00000 -0.09388 -0.09342 -2.61789 D77 1.24778 -0.00056 0.00000 -0.00019 0.00036 1.24813 D78 3.11199 -0.00199 0.00000 -0.04362 -0.04342 3.06857 D79 -0.43253 0.00060 0.00000 -0.05757 -0.05744 -0.48997 D80 1.48196 0.00012 0.00000 -0.01798 -0.01815 1.46380 D81 1.65028 0.00001 0.00000 -0.02637 -0.02643 1.62384 D82 -2.71904 0.00015 0.00000 -0.02791 -0.02811 -2.74715 D83 -2.55072 0.00005 0.00000 -0.03629 -0.03639 -2.58711 D84 -0.67201 -0.00047 0.00000 -0.03528 -0.03567 -0.70768 D85 -0.50369 -0.00058 0.00000 -0.04367 -0.04395 -0.54764 D86 -1.17493 0.00005 0.00000 0.01010 0.00991 -1.16501 D87 -3.04909 0.00151 0.00000 0.03161 0.03134 -3.01776 D88 0.61326 -0.00088 0.00000 -0.03120 -0.03134 0.58191 D89 0.91206 0.00064 0.00000 0.02707 0.02721 0.93927 D90 -0.96210 0.00210 0.00000 0.04858 0.04863 -0.91347 D91 2.70024 -0.00029 0.00000 -0.01422 -0.01405 2.68620 D92 2.95441 0.00048 0.00000 0.02892 0.02880 2.98320 D93 1.08024 0.00194 0.00000 0.05043 0.05022 1.13046 D94 -1.54060 -0.00045 0.00000 -0.01238 -0.01246 -1.55306 D95 1.19899 -0.00037 0.00000 -0.03640 -0.03650 1.16249 D96 -1.78712 0.00022 0.00000 -0.02424 -0.02430 -1.81142 D97 -0.58779 0.00047 0.00000 0.00898 0.00906 -0.57873 D98 2.70929 0.00105 0.00000 0.02113 0.02126 2.73055 D99 3.08975 -0.00175 0.00000 -0.05041 -0.05075 3.03899 D100 0.10364 -0.00116 0.00000 -0.03825 -0.03855 0.06509 D101 1.87800 -0.00027 0.00000 -0.04398 -0.04425 1.83375 D102 -1.12442 0.00031 0.00000 -0.03524 -0.03540 -1.15982 D103 -2.77812 -0.00123 0.00000 0.02731 0.02740 -2.75072 D104 0.50264 -0.00065 0.00000 0.03605 0.03625 0.53890 D105 -0.05370 0.00131 0.00000 0.01239 0.01253 -0.04117 D106 -3.05612 0.00189 0.00000 0.02113 0.02138 -3.03474 D107 0.02212 -0.00002 0.00000 -0.00911 -0.00924 0.01288 D108 3.00921 -0.00066 0.00000 -0.02091 -0.02107 2.98814 D109 -2.98139 0.00056 0.00000 -0.00037 -0.00038 -2.98178 D110 0.00569 -0.00008 0.00000 -0.01217 -0.01221 -0.00653 Item Value Threshold Converged? Maximum Force 0.012945 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.239174 0.001800 NO RMS Displacement 0.032366 0.001200 NO Predicted change in Energy=-4.262558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.614558 0.634615 -3.337093 2 6 0 -9.910331 0.106200 -3.463245 3 8 0 -9.999931 -1.111394 -3.442449 4 6 0 -8.714899 2.037840 -3.397970 5 8 0 -7.666255 2.657842 -3.319360 6 6 0 -10.144858 2.412805 -3.568181 7 1 0 -10.418425 3.371317 -4.010157 8 6 0 -10.897714 1.220917 -3.610457 9 1 0 -11.821704 1.066411 -4.171456 10 6 0 -11.860814 3.519269 -1.799499 11 1 0 -12.241276 4.202549 -0.994181 12 1 0 -11.949108 4.085844 -2.766537 13 6 0 -12.712687 2.261577 -1.858772 14 1 0 -13.266766 2.277218 -2.834563 15 1 0 -13.472128 2.268763 -1.031481 16 6 0 -11.932921 0.998303 -1.738076 17 1 0 -12.510886 0.072569 -1.900428 18 6 0 -10.428341 3.236141 -1.555128 19 1 0 -9.767861 4.123421 -1.578143 20 6 0 -10.008713 2.111812 -0.859413 21 1 0 -9.023217 2.081891 -0.370922 22 6 0 -10.789997 0.954173 -0.945721 23 1 0 -10.422333 0.003760 -0.531270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405049 0.000000 3 O 2.231346 1.221064 0.000000 4 C 1.408125 2.272565 3.401612 0.000000 5 O 2.234511 3.401096 4.434900 1.220752 0.000000 6 C 2.357367 2.320870 3.529418 1.488071 2.503084 7 H 3.346116 3.349368 4.537856 2.248319 2.925866 8 C 2.373031 1.496392 2.504779 2.340341 3.548495 9 H 3.341915 2.253201 2.931407 3.345773 4.530616 10 C 4.606908 4.268661 5.254066 3.827078 4.543826 11 H 5.601113 5.320681 6.265432 4.785342 5.359421 12 H 4.832778 4.525437 5.591729 3.879837 4.548366 13 C 4.650494 3.882419 4.609123 4.289696 5.268474 14 H 4.959205 4.046506 4.745991 4.592845 5.634325 15 H 5.619811 4.824578 5.412428 5.318348 6.252515 16 C 3.701440 2.804090 3.330490 3.767168 4.843446 17 H 4.190617 3.034207 3.175609 4.529287 5.671636 18 C 3.637739 3.702131 4.758842 2.787091 3.328072 19 H 4.073792 4.439816 5.561725 2.961443 3.097823 20 C 3.203853 3.288175 4.130521 2.850210 3.440435 21 H 3.325625 3.775286 4.537105 3.043029 3.296415 22 C 3.248585 2.798355 3.335329 3.390264 4.277196 23 H 3.396861 2.978106 3.145942 3.907785 4.734297 6 7 8 9 10 6 C 0.000000 7 H 1.090380 0.000000 8 C 1.410381 2.239129 0.000000 9 H 2.233502 2.703295 1.091948 0.000000 10 C 2.701297 2.643744 3.080512 3.412363 0.000000 11 H 3.771422 3.620751 4.188101 4.484024 1.122568 12 H 2.587859 2.097648 3.166297 3.332717 1.124263 13 C 3.088477 3.335209 2.728645 2.751505 1.520194 14 H 3.209811 3.269880 2.707433 2.311177 2.142603 15 H 4.186445 4.406046 3.791664 3.745530 2.179439 16 C 2.923571 3.617630 2.151051 2.436872 2.522744 17 H 3.722391 4.439717 2.616339 2.572987 3.508920 18 C 2.193314 2.458768 2.916473 3.673467 1.480492 19 H 2.651148 2.627468 3.719059 4.504315 2.189624 20 C 2.728838 3.417808 3.025270 3.917835 2.508979 21 H 3.404417 4.105273 3.840522 4.827711 3.486954 22 C 3.069382 3.920640 2.680219 3.388566 2.907800 23 H 3.886299 4.841809 3.344974 4.042081 4.004552 11 12 13 14 15 11 H 0.000000 12 H 1.800063 0.000000 13 C 2.176492 2.176015 0.000000 14 H 2.854038 2.238745 1.122237 0.000000 15 H 2.292579 2.937992 1.123038 1.814759 0.000000 16 C 3.303884 3.254367 1.489450 2.148732 2.117192 17 H 4.236828 4.143926 2.198685 2.510865 2.549965 18 C 2.129633 2.121848 2.502041 3.257782 3.236459 19 H 2.542647 2.484257 3.495313 4.150830 4.178540 20 C 3.061647 3.361408 2.886628 3.813592 3.471237 21 H 3.904042 4.279678 3.982232 4.910742 4.501563 22 C 3.558160 3.803455 2.497939 3.384162 2.988198 23 H 4.599203 4.898048 3.479327 4.308662 3.831670 16 17 18 19 20 16 C 0.000000 17 H 1.103352 0.000000 18 C 2.702804 3.803211 0.000000 19 H 3.805184 4.902801 1.106359 0.000000 20 C 2.390508 3.391621 1.387164 2.149687 0.000000 21 H 3.392588 4.305880 2.170026 2.485905 1.100328 22 C 1.391420 2.156421 2.389466 3.389521 1.399279 23 H 2.174253 2.498275 3.390665 4.300684 2.173164 21 22 23 21 H 0.000000 22 C 2.173397 0.000000 23 H 2.510352 1.100106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.122125 0.018963 0.220515 2 6 0 -1.422235 1.139651 -0.257373 3 8 0 -1.877772 2.230269 0.049278 4 6 0 -1.458826 -1.132587 -0.245085 5 8 0 -1.951967 -2.203962 0.069878 6 6 0 -0.280983 -0.717492 -1.054242 7 1 0 0.139979 -1.386548 -1.805298 8 6 0 -0.247697 0.692413 -1.069547 9 1 0 0.126567 1.315556 -1.884390 10 6 0 2.351327 -0.845324 -0.461274 11 1 0 3.321968 -1.262735 -0.082086 12 1 0 2.210943 -1.256088 -1.498352 13 6 0 2.423475 0.672282 -0.512826 14 1 0 2.393662 0.973155 -1.593568 15 1 0 3.397911 1.028585 -0.083017 16 6 0 1.330087 1.354139 0.234193 17 1 0 1.289639 2.449828 0.110842 18 6 0 1.246824 -1.342896 0.389816 19 1 0 1.119822 -2.441938 0.392348 20 6 0 0.761177 -0.614213 1.465638 21 1 0 0.224786 -1.108189 2.289649 22 6 0 0.810446 0.782221 1.391315 23 1 0 0.308074 1.397045 2.152791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565527 0.8769344 0.6634071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0564643182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.001103 0.002895 0.005994 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494100160099E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9990 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 8 0.000258675 0.000232723 0.000487590 2 6 -0.004800633 -0.003580799 -0.001570445 3 8 0.000151239 -0.000200641 -0.000143343 4 6 -0.000877068 0.001567538 -0.001596753 5 8 -0.000002548 0.000011383 0.000125269 6 6 -0.000332281 -0.003059697 0.002521479 7 1 -0.000124383 0.000834354 0.000143222 8 6 0.010439958 0.000652487 -0.002787096 9 1 -0.001954748 -0.000007942 0.002604089 10 6 -0.003229631 -0.000857327 -0.002028934 11 1 -0.000054013 -0.000004306 0.001765751 12 1 -0.003105808 0.001744603 0.000733685 13 6 -0.000114514 0.002112618 -0.005097871 14 1 -0.003429123 -0.002757016 0.000579915 15 1 -0.000839075 0.000816701 0.000304027 16 6 -0.003527797 -0.001779801 0.004370665 17 1 0.001650215 -0.000396243 -0.003721731 18 6 0.008983540 0.008487132 0.005307247 19 1 0.000775146 -0.001903794 -0.003691004 20 6 -0.001723612 -0.002277961 0.002235522 21 1 0.000275817 0.000138988 -0.000179830 22 6 0.001791589 0.000651430 -0.000358538 23 1 -0.000210946 -0.000424431 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439958 RMS 0.002796597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005801177 RMS 0.000911090 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06795 -0.00192 0.00070 0.00228 0.00424 Eigenvalues --- 0.00624 0.00850 0.00942 0.01060 0.01116 Eigenvalues --- 0.01529 0.01697 0.01948 0.02033 0.02207 Eigenvalues --- 0.02380 0.02426 0.02707 0.02809 0.02819 Eigenvalues --- 0.02939 0.03018 0.03233 0.03381 0.03687 Eigenvalues --- 0.04089 0.04585 0.05028 0.05480 0.05708 Eigenvalues --- 0.07471 0.08280 0.08459 0.10310 0.10488 Eigenvalues --- 0.10698 0.11010 0.14293 0.14794 0.16092 Eigenvalues --- 0.19120 0.19994 0.24564 0.27628 0.28190 Eigenvalues --- 0.28520 0.31165 0.32434 0.36674 0.37079 Eigenvalues --- 0.38110 0.39557 0.41428 0.41903 0.42730 Eigenvalues --- 0.43714 0.44761 0.49089 0.55642 0.67188 Eigenvalues --- 0.76043 1.00318 1.09616 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.56171 -0.52260 0.24580 -0.12258 0.11904 D97 D103 A39 R25 R23 1 -0.11688 0.11054 0.10424 0.10168 0.09938 RFO step: Lambda0=4.057803587D-05 Lambda=-3.99799124D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.03453571 RMS(Int)= 0.00130426 Iteration 2 RMS(Cart)= 0.00098737 RMS(Int)= 0.00053363 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00053363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65516 0.00096 0.00000 0.00586 0.00575 2.66091 R2 2.66097 0.00092 0.00000 -0.00480 -0.00472 2.65625 R3 2.30748 0.00019 0.00000 0.00088 0.00088 2.30836 R4 2.82777 -0.00091 0.00000 -0.03612 -0.03628 2.79149 R5 2.30689 0.00001 0.00000 0.00021 0.00021 2.30710 R6 2.81205 -0.00142 0.00000 0.00855 0.00872 2.82077 R7 2.06052 0.00146 0.00000 -0.00145 -0.00168 2.05884 R8 2.66523 0.00044 0.00000 -0.00418 -0.00415 2.66109 R9 4.14476 0.00125 0.00000 -0.06365 -0.06428 4.08048 R10 3.96398 0.00136 0.00000 0.21528 0.21548 4.17946 R11 2.06348 0.00032 0.00000 -0.00150 -0.00101 2.06248 R12 5.11631 0.00194 0.00000 -0.01154 -0.01223 5.10407 R13 4.06490 0.00032 0.00000 0.02404 0.02349 4.08838 R14 4.36749 0.00004 0.00000 -0.12309 -0.12326 4.24423 R15 2.12135 0.00128 0.00000 0.00263 0.00263 2.12397 R16 2.12455 0.00027 0.00000 0.00573 0.00632 2.13087 R17 2.87275 0.00173 0.00000 0.00701 0.00717 2.87992 R18 2.79773 0.00580 0.00000 0.00984 0.01091 2.80864 R19 2.12072 -0.00060 0.00000 -0.00344 -0.00228 2.11844 R20 2.12223 0.00080 0.00000 0.00217 0.00217 2.12440 R21 2.81465 0.00175 0.00000 0.00328 0.00376 2.81842 R22 2.08503 0.00002 0.00000 -0.00086 -0.00086 2.08418 R23 2.62940 0.00216 0.00000 0.00383 0.00385 2.63325 R24 2.09071 -0.00099 0.00000 0.00627 0.00627 2.09698 R25 2.62136 0.00256 0.00000 0.00701 0.00683 2.62819 R26 2.07932 0.00016 0.00000 -0.00017 -0.00017 2.07915 R27 2.64425 0.00138 0.00000 -0.00033 -0.00050 2.64375 R28 2.07890 0.00030 0.00000 0.00024 0.00024 2.07914 A1 1.88092 0.00054 0.00000 -0.00038 -0.00046 1.88046 A2 2.02768 0.00047 0.00000 -0.00467 -0.00453 2.02316 A3 1.91474 -0.00128 0.00000 -0.00370 -0.00397 1.91076 A4 2.34072 0.00081 0.00000 0.00832 0.00845 2.34917 A5 2.02876 0.00011 0.00000 0.00489 0.00479 2.03355 A6 1.90131 -0.00022 0.00000 -0.00029 -0.00009 1.90122 A7 2.35302 0.00012 0.00000 -0.00455 -0.00466 2.34836 A8 2.10478 0.00041 0.00000 0.00106 0.00040 2.10517 A9 1.87909 -0.00017 0.00000 -0.01425 -0.01480 1.86429 A10 1.68485 -0.00050 0.00000 0.02849 0.02984 1.71469 A11 2.21031 -0.00041 0.00000 -0.00535 -0.00506 2.20525 A12 1.58041 -0.00072 0.00000 -0.00719 -0.00777 1.57264 A13 1.85017 0.00167 0.00000 0.02402 0.02339 1.87355 A14 1.81543 0.00091 0.00000 -0.01555 -0.01662 1.79881 A15 1.84872 0.00113 0.00000 0.01860 0.01921 1.86793 A16 2.09843 -0.00057 0.00000 0.00876 0.00664 2.10507 A17 2.56774 -0.00070 0.00000 -0.04384 -0.04419 2.52355 A18 1.72625 -0.00013 0.00000 -0.02170 -0.02067 1.70558 A19 2.19773 0.00026 0.00000 0.00791 0.00698 2.20471 A20 1.69994 -0.00016 0.00000 0.02838 0.02810 1.72804 A21 1.89469 -0.00044 0.00000 -0.01690 -0.01718 1.87751 A22 1.59612 -0.00094 0.00000 -0.02501 -0.02522 1.57091 A23 0.88901 -0.00020 0.00000 -0.00338 -0.00291 0.88610 A24 1.85845 -0.00002 0.00000 0.01229 0.01236 1.87081 A25 1.91944 0.00036 0.00000 -0.00847 -0.00805 1.91139 A26 1.90278 -0.00041 0.00000 -0.01958 -0.01975 1.88302 A27 1.91706 -0.00089 0.00000 -0.00696 -0.00779 1.90927 A28 1.89056 0.00038 0.00000 0.02026 0.02130 1.91186 A29 1.97188 0.00054 0.00000 0.00334 0.00265 1.97453 A30 1.85561 -0.00091 0.00000 -0.07733 -0.07640 1.77922 A31 1.87448 0.00082 0.00000 0.02814 0.02826 1.90275 A32 1.92296 -0.00033 0.00000 -0.00665 -0.00605 1.91691 A33 1.98795 -0.00007 0.00000 -0.00475 -0.00516 1.98280 A34 1.88237 -0.00035 0.00000 -0.01766 -0.01763 1.86474 A35 1.91852 -0.00041 0.00000 -0.01156 -0.01144 1.90708 A36 1.87524 0.00031 0.00000 0.01101 0.01065 1.88589 A37 1.38139 0.00012 0.00000 0.00943 0.00904 1.39043 A38 1.75886 0.00000 0.00000 0.01324 0.01201 1.77087 A39 1.66457 0.00025 0.00000 -0.00636 -0.00681 1.65777 A40 1.78323 -0.00132 0.00000 -0.03774 -0.03743 1.74581 A41 1.67464 -0.00014 0.00000 0.00819 0.00840 1.68305 A42 2.01026 0.00003 0.00000 0.00931 0.00874 2.01899 A43 2.09795 -0.00001 0.00000 -0.00144 -0.00126 2.09669 A44 2.07997 0.00053 0.00000 0.00807 0.00782 2.08779 A45 1.61616 -0.00111 0.00000 0.03746 0.03701 1.65317 A46 1.77706 -0.00013 0.00000 -0.03251 -0.03251 1.74454 A47 1.68803 -0.00035 0.00000 -0.00019 0.00037 1.68840 A48 2.00514 0.00099 0.00000 0.00913 0.00974 2.01489 A49 2.12997 -0.00147 0.00000 -0.01896 -0.01921 2.11076 A50 2.07130 0.00109 0.00000 0.00718 0.00690 2.07820 A51 2.11255 -0.00025 0.00000 -0.00094 -0.00084 2.11171 A52 2.06090 0.00003 0.00000 -0.00266 -0.00296 2.05794 A53 2.10014 0.00010 0.00000 0.00215 0.00226 2.10239 A54 2.05728 0.00097 0.00000 0.00307 0.00300 2.06028 A55 2.11350 -0.00084 0.00000 -0.00300 -0.00294 2.11056 A56 2.10006 -0.00016 0.00000 0.00073 0.00072 2.10078 D1 3.13046 -0.00025 0.00000 -0.00805 -0.00746 3.12300 D2 -0.00184 -0.00014 0.00000 -0.00397 -0.00375 -0.00560 D3 -3.12647 0.00036 0.00000 0.00767 0.00746 -3.11900 D4 0.00206 0.00052 0.00000 0.01077 0.01041 0.01247 D5 0.00090 -0.00030 0.00000 -0.00464 -0.00470 -0.00380 D6 2.63172 0.00121 0.00000 0.05699 0.05717 2.68889 D7 -2.32872 -0.00130 0.00000 -0.04207 -0.04010 -2.36882 D8 -1.95938 -0.00011 0.00000 0.01634 0.01633 -1.94305 D9 -3.12909 -0.00016 0.00000 0.00057 0.00011 -3.12898 D10 -0.49827 0.00136 0.00000 0.06220 0.06198 -0.43629 D11 0.82448 -0.00116 0.00000 -0.03685 -0.03530 0.78919 D12 1.19382 0.00004 0.00000 0.02155 0.02114 1.21496 D13 -2.73010 -0.00022 0.00000 0.02828 0.02833 -2.70177 D14 -0.00151 -0.00071 0.00000 -0.01385 -0.01338 -0.01488 D15 1.90323 0.00085 0.00000 0.01939 0.01936 1.92259 D16 0.39496 -0.00003 0.00000 0.03232 0.03215 0.42711 D17 3.12356 -0.00052 0.00000 -0.00982 -0.00956 3.11400 D18 -1.25489 0.00104 0.00000 0.02343 0.02317 -1.23172 D19 -2.36541 -0.00049 0.00000 -0.05268 -0.05274 -2.41815 D20 1.27298 -0.00002 0.00000 -0.00025 -0.00035 1.27264 D21 -0.65627 -0.00146 0.00000 -0.02369 -0.02257 -0.67883 D22 0.00036 0.00060 0.00000 0.01089 0.01068 0.01104 D23 -2.59256 -0.00074 0.00000 -0.05596 -0.05599 -2.64855 D24 2.73344 0.00055 0.00000 -0.00470 -0.00455 2.72889 D25 1.84000 0.00077 0.00000 -0.01213 -0.01128 1.82872 D26 2.69683 0.00032 0.00000 -0.03278 -0.03270 2.66414 D27 0.10391 -0.00101 0.00000 -0.09963 -0.09936 0.00455 D28 -0.85327 0.00028 0.00000 -0.04837 -0.04793 -0.90119 D29 -1.74671 0.00050 0.00000 -0.05580 -0.05466 -1.80137 D30 -1.78775 0.00057 0.00000 -0.02492 -0.02608 -1.81383 D31 1.90251 -0.00077 0.00000 -0.09177 -0.09274 1.80977 D32 0.94533 0.00052 0.00000 -0.04051 -0.04131 0.90402 D33 0.05189 0.00074 0.00000 -0.04794 -0.04804 0.00385 D34 -3.10163 0.00048 0.00000 0.05234 0.05198 -3.04965 D35 1.15530 -0.00024 0.00000 0.03832 0.03823 1.19353 D36 -0.96034 -0.00124 0.00000 0.03940 0.03914 -0.92120 D37 1.07160 0.00020 0.00000 0.05000 0.05026 1.12186 D38 -0.95466 -0.00052 0.00000 0.03598 0.03651 -0.91815 D39 -3.07030 -0.00152 0.00000 0.03706 0.03742 -3.03288 D40 -1.17262 0.00050 0.00000 0.05263 0.05295 -1.11967 D41 3.08431 -0.00022 0.00000 0.03860 0.03920 3.12351 D42 0.96867 -0.00122 0.00000 0.03968 0.04011 1.00878 D43 0.33485 0.00053 0.00000 0.03183 0.03104 0.36590 D44 1.05367 0.00219 0.00000 0.09017 0.08845 1.14212 D45 -1.30739 0.00091 0.00000 0.05342 0.05363 -1.25376 D46 0.57643 0.00050 0.00000 0.00897 0.00901 0.58544 D47 2.97967 0.00117 0.00000 0.05235 0.05341 3.03308 D48 -1.25760 0.00099 0.00000 0.05206 0.05308 -1.20452 D49 0.86456 0.00116 0.00000 0.05354 0.05449 0.91904 D50 1.05604 0.00011 0.00000 0.04593 0.04560 1.10165 D51 3.10196 -0.00007 0.00000 0.04564 0.04527 -3.13595 D52 -1.05907 0.00010 0.00000 0.04712 0.04668 -1.01239 D53 -1.19315 0.00039 0.00000 0.05366 0.05356 -1.13960 D54 0.85276 0.00020 0.00000 0.05337 0.05323 0.90599 D55 2.97492 0.00038 0.00000 0.05486 0.05463 3.02956 D56 -0.41708 0.00004 0.00000 -0.00541 -0.00553 -0.42261 D57 1.62883 -0.00014 0.00000 -0.00570 -0.00586 1.62297 D58 -2.53219 0.00003 0.00000 -0.00422 -0.00445 -2.53665 D59 2.62513 -0.00009 0.00000 -0.02308 -0.02222 2.60291 D60 -1.58034 -0.00015 0.00000 -0.02983 -0.02894 -1.60929 D61 0.58084 0.00020 0.00000 -0.01684 -0.01661 0.56423 D62 1.96663 0.00025 0.00000 0.06721 0.06745 2.03407 D63 -0.07927 0.00038 0.00000 0.07574 0.07567 -0.00360 D64 -2.18778 0.00027 0.00000 0.06966 0.06989 -2.11789 D65 -0.07324 0.00058 0.00000 0.06136 0.06171 -0.01153 D66 -2.11914 0.00071 0.00000 0.06989 0.06994 -2.04920 D67 2.05554 0.00060 0.00000 0.06382 0.06415 2.11969 D68 -2.18619 0.00037 0.00000 0.03813 0.03818 -2.14801 D69 2.05110 0.00049 0.00000 0.04666 0.04641 2.09750 D70 -0.05741 0.00039 0.00000 0.04058 0.04062 -0.01679 D71 -2.89537 -0.00088 0.00000 -0.05887 -0.05896 -2.95433 D72 -1.07493 -0.00141 0.00000 -0.07523 -0.07511 -1.15005 D73 1.64971 0.00047 0.00000 -0.07983 -0.07951 1.57021 D74 -0.87979 -0.00091 0.00000 -0.04379 -0.04358 -0.92337 D75 0.94065 -0.00144 0.00000 -0.06015 -0.05973 0.88092 D76 -2.61789 0.00044 0.00000 -0.06475 -0.06412 -2.68201 D77 1.24813 -0.00142 0.00000 -0.03612 -0.03646 1.21167 D78 3.06857 -0.00194 0.00000 -0.05248 -0.05261 3.01596 D79 -0.48997 -0.00007 0.00000 -0.05708 -0.05700 -0.54697 D80 1.46380 0.00027 0.00000 -0.00466 -0.00528 1.45852 D81 1.62384 0.00013 0.00000 -0.02256 -0.02393 1.59991 D82 -2.74715 0.00013 0.00000 -0.00675 -0.00690 -2.75405 D83 -2.58711 -0.00001 0.00000 -0.02466 -0.02554 -2.61266 D84 -0.70768 0.00008 0.00000 -0.00993 -0.01012 -0.71780 D85 -0.54764 -0.00006 0.00000 -0.02784 -0.02877 -0.57641 D86 -1.16501 -0.00035 0.00000 -0.01826 -0.01816 -1.18317 D87 -3.01776 0.00101 0.00000 0.02547 0.02568 -2.99207 D88 0.58191 -0.00037 0.00000 -0.01281 -0.01268 0.56923 D89 0.93927 0.00036 0.00000 0.00636 0.00638 0.94565 D90 -0.91347 0.00172 0.00000 0.05009 0.05022 -0.86325 D91 2.68620 0.00034 0.00000 0.01181 0.01186 2.69805 D92 2.98320 -0.00011 0.00000 -0.01466 -0.01477 2.96844 D93 1.13046 0.00125 0.00000 0.02908 0.02908 1.15954 D94 -1.55306 -0.00012 0.00000 -0.00920 -0.00928 -1.56234 D95 1.16249 0.00012 0.00000 -0.00835 -0.00881 1.15368 D96 -1.81142 0.00040 0.00000 -0.01386 -0.01421 -1.82563 D97 -0.57873 -0.00009 0.00000 -0.00556 -0.00566 -0.58439 D98 2.73055 0.00019 0.00000 -0.01107 -0.01106 2.71949 D99 3.03899 -0.00138 0.00000 -0.04553 -0.04563 2.99336 D100 0.06509 -0.00110 0.00000 -0.05104 -0.05103 0.01405 D101 1.83375 0.00076 0.00000 -0.00917 -0.00891 1.82485 D102 -1.15982 0.00167 0.00000 0.00171 0.00220 -1.15761 D103 -2.75072 -0.00108 0.00000 0.03175 0.03138 -2.71934 D104 0.53890 -0.00018 0.00000 0.04263 0.04249 0.58139 D105 -0.04117 0.00081 0.00000 0.02710 0.02717 -0.01400 D106 -3.03474 0.00171 0.00000 0.03798 0.03828 -2.99646 D107 0.01288 -0.00031 0.00000 -0.01238 -0.01259 0.00029 D108 2.98814 -0.00066 0.00000 -0.00730 -0.00759 2.98054 D109 -2.98178 0.00062 0.00000 -0.00131 -0.00128 -2.98306 D110 -0.00653 0.00027 0.00000 0.00377 0.00372 -0.00280 Item Value Threshold Converged? Maximum Force 0.005801 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.140981 0.001800 NO RMS Displacement 0.034787 0.001200 NO Predicted change in Energy=-2.147515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.637664 0.592145 -3.332537 2 6 0 -9.948787 0.102513 -3.487271 3 8 0 -10.067360 -1.113227 -3.494214 4 6 0 -8.697070 1.995927 -3.373197 5 8 0 -7.634475 2.589396 -3.277315 6 6 0 -10.119094 2.415679 -3.545711 7 1 0 -10.363126 3.376025 -3.998674 8 6 0 -10.885116 1.236728 -3.624931 9 1 0 -11.831398 1.115041 -4.154959 10 6 0 -11.881729 3.519380 -1.792240 11 1 0 -12.244229 4.157057 -0.940627 12 1 0 -12.023712 4.115455 -2.738833 13 6 0 -12.716117 2.246236 -1.865980 14 1 0 -13.271272 2.229162 -2.839746 15 1 0 -13.489532 2.249341 -1.050131 16 6 0 -11.912074 0.996840 -1.735895 17 1 0 -12.454924 0.056711 -1.930461 18 6 0 -10.433907 3.257269 -1.582247 19 1 0 -9.774027 4.147078 -1.646875 20 6 0 -10.005390 2.149222 -0.859147 21 1 0 -9.022039 2.140425 -0.365725 22 6 0 -10.769657 0.980083 -0.938195 23 1 0 -10.393025 0.039359 -0.509595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408092 0.000000 3 O 2.231247 1.221529 0.000000 4 C 1.405626 2.272625 3.399879 0.000000 5 O 2.235721 3.403631 4.435695 1.220863 0.000000 6 C 2.359100 2.320163 3.529661 1.492685 2.505105 7 H 3.342296 3.339025 4.527178 2.252029 2.929962 8 C 2.356272 1.477195 2.491606 2.329656 3.537967 9 H 3.339121 2.239474 2.917806 3.348301 4.534109 10 C 4.633052 4.276023 5.258298 3.868126 4.594506 11 H 5.606883 5.309781 6.247836 4.813546 5.400695 12 H 4.922551 4.579211 5.633562 3.995168 4.678057 13 C 4.639028 3.857752 4.577451 4.299663 5.285141 14 H 4.938925 3.997602 4.675996 4.611105 5.665220 15 H 5.612156 4.804726 5.384391 5.331843 6.273570 16 C 3.665351 2.778782 3.308631 3.743686 4.817682 17 H 4.101704 2.950674 3.084565 4.468055 5.609388 18 C 3.659629 3.717115 4.784476 2.795549 3.340079 19 H 4.095158 4.447033 5.582967 2.960993 3.108438 20 C 3.226890 3.331555 4.194162 2.838248 3.415044 21 H 3.368514 3.841353 4.633183 3.028428 3.256419 22 C 3.229359 2.818110 3.377633 3.355115 4.229744 23 H 3.369846 3.011293 3.215970 3.860653 4.666108 6 7 8 9 10 6 C 0.000000 7 H 1.089491 0.000000 8 C 1.408186 2.233551 0.000000 9 H 2.234910 2.700426 1.091415 0.000000 10 C 2.720239 2.682361 3.092328 3.371323 0.000000 11 H 3.786166 3.674264 4.192970 4.444797 1.123958 12 H 2.677285 2.211674 3.220037 3.323384 1.127609 13 C 3.097537 3.370664 2.732322 2.702176 1.523986 14 H 3.235644 3.334025 2.700959 2.245949 2.166278 15 H 4.197075 4.442718 3.799732 3.698108 2.179163 16 C 2.916044 3.630417 2.163480 2.423292 2.523351 17 H 3.691864 4.435197 2.593833 2.541109 3.512511 18 C 2.159299 2.420379 2.908390 3.627805 1.486267 19 H 2.592758 2.544114 3.690171 4.440328 2.203985 20 C 2.702139 3.389639 3.042388 3.907200 2.503726 21 H 3.375145 4.064915 3.861365 4.827235 3.480558 22 C 3.046852 3.907984 2.701435 3.390144 2.900711 23 H 3.865221 4.827826 3.373598 4.063826 3.996493 11 12 13 14 15 11 H 0.000000 12 H 1.812154 0.000000 13 C 2.174900 2.176068 0.000000 14 H 2.894521 2.263778 1.121030 0.000000 15 H 2.280822 2.912511 1.124184 1.802989 0.000000 16 C 3.275629 3.277819 1.491442 2.141149 2.127770 17 H 4.223387 4.160866 2.205992 2.492542 2.579345 18 C 2.120981 2.145146 2.512206 3.269396 3.261274 19 H 2.569200 2.500891 3.509573 4.163180 4.214557 20 C 3.008395 3.387168 2.893297 3.820359 3.490808 21 H 3.844453 4.306090 3.988505 4.917787 4.520925 22 C 3.502504 3.826945 2.500528 3.381445 3.003542 23 H 4.535215 4.923738 3.479489 4.302225 3.842467 16 17 18 19 20 16 C 0.000000 17 H 1.102899 0.000000 18 C 2.705203 3.801229 0.000000 19 H 3.808303 4.898851 1.109675 0.000000 20 C 2.394184 3.395075 1.390780 2.159971 0.000000 21 H 3.396683 4.309868 2.172702 2.496695 1.100237 22 C 1.393458 2.162715 2.390211 3.394609 1.399014 23 H 2.174418 2.504114 3.392226 4.306962 2.173470 21 22 23 21 H 0.000000 22 C 2.174461 0.000000 23 H 2.512922 1.100232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.120763 0.020616 0.225301 2 6 0 -1.421633 1.144704 -0.254666 3 8 0 -1.884206 2.232589 0.053014 4 6 0 -1.460869 -1.127565 -0.245873 5 8 0 -1.952568 -2.202575 0.059234 6 6 0 -0.275359 -0.708909 -1.050485 7 1 0 0.129781 -1.361952 -1.822747 8 6 0 -0.264918 0.699218 -1.058194 9 1 0 0.147145 1.338356 -1.841069 10 6 0 2.384841 -0.789398 -0.487851 11 1 0 3.348846 -1.178813 -0.060847 12 1 0 2.315488 -1.163265 -1.549414 13 6 0 2.407109 0.734426 -0.488447 14 1 0 2.360993 1.100054 -1.547172 15 1 0 3.378916 1.101810 -0.059019 16 6 0 1.295009 1.348286 0.293095 17 1 0 1.189897 2.441914 0.196592 18 6 0 1.268656 -1.356717 0.312943 19 1 0 1.140224 -2.456495 0.239654 20 6 0 0.784369 -0.693067 1.435129 21 1 0 0.268035 -1.240180 2.237991 22 6 0 0.797993 0.705846 1.425336 23 1 0 0.289784 1.272582 2.219720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582604 0.8759265 0.6621550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0418474842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.012703 -0.000118 -0.003800 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.507683681730E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 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 8 0.002001973 -0.000670878 0.000494656 2 6 0.003322930 -0.010706358 -0.001555981 3 8 0.000183497 -0.000484920 0.000181020 4 6 -0.000592575 0.003662192 -0.001123976 5 8 -0.000113835 -0.000339411 0.000118384 6 6 0.003068218 -0.000377931 0.001723715 7 1 -0.000499473 0.001953822 -0.000415603 8 6 -0.004462082 0.005263511 0.000820404 9 1 -0.001456960 0.000361280 0.000262269 10 6 -0.002521369 -0.001983151 -0.003293895 11 1 -0.000444218 0.000440298 0.000094144 12 1 -0.000423986 -0.000171173 0.003308117 13 6 0.001812953 0.000601525 -0.002732887 14 1 -0.002253587 -0.000233454 -0.000631763 15 1 0.000385936 0.000132123 0.000630130 16 6 -0.001903054 0.000167947 0.003374661 17 1 0.001017015 -0.000121521 -0.001791505 18 6 0.005963442 0.008352470 0.000983758 19 1 -0.001679025 -0.003559844 -0.001761222 20 6 -0.002390378 -0.003864703 0.001298537 21 1 0.000202416 0.000000087 -0.000175029 22 6 0.000786664 0.001845129 0.000387271 23 1 -0.000004501 -0.000267041 -0.000195203 ------------------------------------------------------------------- Cartesian Forces: Max 0.010706358 RMS 0.002514940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009761382 RMS 0.001013810 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06796 -0.00042 0.00156 0.00269 0.00438 Eigenvalues --- 0.00640 0.00824 0.00915 0.01053 0.01116 Eigenvalues --- 0.01533 0.01687 0.01946 0.02037 0.02198 Eigenvalues --- 0.02388 0.02419 0.02699 0.02803 0.02813 Eigenvalues --- 0.02948 0.03014 0.03235 0.03367 0.03681 Eigenvalues --- 0.04110 0.04577 0.05037 0.05433 0.05706 Eigenvalues --- 0.07456 0.08305 0.08491 0.10359 0.10482 Eigenvalues --- 0.10704 0.11004 0.14273 0.14828 0.16088 Eigenvalues --- 0.19143 0.20131 0.24639 0.27678 0.28115 Eigenvalues --- 0.28513 0.31188 0.32301 0.36390 0.37040 Eigenvalues --- 0.38023 0.39562 0.41424 0.41901 0.42753 Eigenvalues --- 0.43712 0.44817 0.49123 0.55547 0.67187 Eigenvalues --- 0.76050 1.00317 1.09623 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55681 -0.52838 0.24642 -0.12332 0.11857 D97 D103 A39 R23 D104 1 -0.11705 0.11141 0.10262 0.10063 0.10038 RFO step: Lambda0=1.223652670D-06 Lambda=-2.27280358D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.06395271 RMS(Int)= 0.00342845 Iteration 2 RMS(Cart)= 0.00348166 RMS(Int)= 0.00128059 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00128056 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66091 0.00223 0.00000 -0.00489 -0.00482 2.65609 R2 2.65625 0.00314 0.00000 0.01003 0.01040 2.66665 R3 2.30836 0.00046 0.00000 -0.00428 -0.00428 2.30407 R4 2.79149 0.00976 0.00000 0.06807 0.06774 2.85924 R5 2.30710 -0.00025 0.00000 0.00022 0.00022 2.30732 R6 2.82077 -0.00030 0.00000 -0.02389 -0.02372 2.79704 R7 2.05884 0.00188 0.00000 -0.00281 -0.00168 2.05716 R8 2.66109 0.00291 0.00000 0.00416 0.00368 2.66476 R9 4.08048 -0.00022 0.00000 0.09641 0.09506 4.17554 R10 4.17946 0.00062 0.00000 -0.01077 -0.00747 4.17199 R11 2.06248 0.00101 0.00000 0.00382 0.00473 2.06720 R12 5.10407 0.00072 0.00000 0.05381 0.05003 5.15410 R13 4.08838 0.00056 0.00000 -0.06157 -0.06176 4.02662 R14 4.24423 -0.00034 0.00000 0.08533 0.08532 4.32955 R15 2.12397 0.00046 0.00000 0.00441 0.00441 2.12838 R16 2.13087 -0.00256 0.00000 0.00000 0.00056 2.13143 R17 2.87992 -0.00031 0.00000 -0.00288 -0.00309 2.87683 R18 2.80864 0.00224 0.00000 0.00099 0.00123 2.80987 R19 2.11844 0.00060 0.00000 -0.01142 -0.01068 2.10776 R20 2.12440 0.00019 0.00000 0.00420 0.00420 2.12860 R21 2.81842 -0.00003 0.00000 0.00158 0.00267 2.82109 R22 2.08418 -0.00008 0.00000 -0.00407 -0.00407 2.08011 R23 2.63325 0.00032 0.00000 0.00310 0.00353 2.63678 R24 2.09698 -0.00375 0.00000 -0.04560 -0.04560 2.05138 R25 2.62819 0.00237 0.00000 0.01004 0.01010 2.63830 R26 2.07915 0.00010 0.00000 0.00010 0.00010 2.07925 R27 2.64375 -0.00110 0.00000 -0.00459 -0.00408 2.63967 R28 2.07914 0.00015 0.00000 0.00063 0.00063 2.07976 A1 1.88046 0.00111 0.00000 0.00920 0.00934 1.88980 A2 2.02316 0.00101 0.00000 0.02730 0.02757 2.05072 A3 1.91076 -0.00259 0.00000 -0.02422 -0.02477 1.88599 A4 2.34917 0.00159 0.00000 -0.00298 -0.00272 2.34645 A5 2.03355 -0.00095 0.00000 -0.01893 -0.01899 2.01455 A6 1.90122 0.00131 0.00000 0.01407 0.01422 1.91544 A7 2.34836 -0.00036 0.00000 0.00487 0.00479 2.35314 A8 2.10517 -0.00015 0.00000 0.03206 0.03240 2.13757 A9 1.86429 0.00036 0.00000 -0.00093 -0.00200 1.86229 A10 1.71469 0.00021 0.00000 -0.00272 -0.00045 1.71424 A11 2.20525 -0.00019 0.00000 -0.02120 -0.02021 2.18504 A12 1.57264 -0.00043 0.00000 -0.02157 -0.02317 1.54947 A13 1.87355 0.00021 0.00000 0.00941 0.00823 1.88178 A14 1.79881 -0.00049 0.00000 0.10817 0.10356 1.90237 A15 1.86793 -0.00019 0.00000 0.00147 0.00229 1.87022 A16 2.10507 0.00007 0.00000 -0.00578 -0.00652 2.09856 A17 2.52355 0.00073 0.00000 0.08310 0.08428 2.60783 A18 1.70558 0.00084 0.00000 0.06608 0.06874 1.77432 A19 2.20471 0.00009 0.00000 0.00146 0.00153 2.20624 A20 1.72804 -0.00014 0.00000 -0.07395 -0.07508 1.65296 A21 1.87751 -0.00043 0.00000 -0.00514 -0.00847 1.86903 A22 1.57091 -0.00023 0.00000 -0.04585 -0.04602 1.52489 A23 0.88610 0.00005 0.00000 -0.00741 -0.00655 0.87954 A24 1.87081 -0.00050 0.00000 -0.00486 -0.00292 1.86789 A25 1.91139 -0.00014 0.00000 -0.02103 -0.02175 1.88964 A26 1.88302 0.00005 0.00000 -0.01250 -0.01222 1.87080 A27 1.90927 0.00029 0.00000 0.02061 0.02029 1.92957 A28 1.91186 -0.00014 0.00000 0.01122 0.00879 1.92065 A29 1.97453 0.00039 0.00000 0.00541 0.00613 1.98065 A30 1.77922 0.00051 0.00000 -0.05016 -0.05631 1.72291 A31 1.90275 0.00015 0.00000 0.03758 0.03705 1.93980 A32 1.91691 -0.00034 0.00000 -0.01921 -0.01782 1.89909 A33 1.98280 0.00024 0.00000 0.00820 0.00660 1.98939 A34 1.86474 -0.00004 0.00000 -0.02434 -0.02494 1.83980 A35 1.90708 0.00025 0.00000 -0.00141 -0.00071 1.90636 A36 1.88589 -0.00028 0.00000 -0.00340 -0.00340 1.88249 A37 1.39043 -0.00027 0.00000 -0.01347 -0.01364 1.37680 A38 1.77087 -0.00015 0.00000 -0.03030 -0.03167 1.73920 A39 1.65777 -0.00009 0.00000 0.03128 0.02979 1.68755 A40 1.74581 -0.00069 0.00000 -0.05888 -0.05839 1.68742 A41 1.68305 0.00023 0.00000 -0.00520 -0.00442 1.67863 A42 2.01899 0.00016 0.00000 0.01552 0.01584 2.03484 A43 2.09669 -0.00004 0.00000 -0.00859 -0.00837 2.08832 A44 2.08779 0.00010 0.00000 0.00673 0.00576 2.09354 A45 1.65317 -0.00031 0.00000 -0.01542 -0.01818 1.63499 A46 1.74454 -0.00048 0.00000 -0.06009 -0.05844 1.68611 A47 1.68840 0.00010 0.00000 -0.00750 -0.00689 1.68151 A48 2.01489 0.00066 0.00000 0.03653 0.03524 2.05013 A49 2.11076 -0.00141 0.00000 -0.02294 -0.02328 2.08748 A50 2.07820 0.00100 0.00000 0.02041 0.01891 2.09712 A51 2.11171 -0.00025 0.00000 -0.00678 -0.00663 2.10508 A52 2.05794 0.00028 0.00000 0.00970 0.00936 2.06731 A53 2.10239 -0.00007 0.00000 -0.00323 -0.00312 2.09928 A54 2.06028 0.00059 0.00000 0.00341 0.00341 2.06368 A55 2.11056 -0.00049 0.00000 -0.00578 -0.00575 2.10481 A56 2.10078 -0.00012 0.00000 0.00092 0.00080 2.10158 D1 3.12300 -0.00003 0.00000 0.01347 0.01441 3.13741 D2 -0.00560 -0.00018 0.00000 0.00741 0.00804 0.00244 D3 -3.11900 0.00015 0.00000 0.01063 0.00976 -3.10924 D4 0.01247 0.00012 0.00000 0.01184 0.01123 0.02370 D5 -0.00380 0.00020 0.00000 -0.02442 -0.02478 -0.02859 D6 2.68889 0.00014 0.00000 -0.02936 -0.02931 2.65958 D7 -2.36882 -0.00035 0.00000 0.00497 0.00631 -2.36251 D8 -1.94305 0.00039 0.00000 -0.04441 -0.04365 -1.98670 D9 -3.12898 0.00004 0.00000 -0.03235 -0.03297 3.12124 D10 -0.43629 -0.00002 0.00000 -0.03729 -0.03750 -0.47379 D11 0.78919 -0.00051 0.00000 -0.00296 -0.00187 0.78732 D12 1.21496 0.00023 0.00000 -0.05234 -0.05184 1.16312 D13 -2.70177 0.00001 0.00000 -0.03891 -0.04030 -2.74207 D14 -0.01488 0.00001 0.00000 -0.02704 -0.02687 -0.04175 D15 1.92259 0.00042 0.00000 -0.01817 -0.01871 1.90388 D16 0.42711 -0.00003 0.00000 -0.03758 -0.03861 0.38850 D17 3.11400 -0.00003 0.00000 -0.02571 -0.02518 3.08882 D18 -1.23172 0.00038 0.00000 -0.01684 -0.01702 -1.24873 D19 -2.41815 -0.00033 0.00000 0.10547 0.10852 -2.30963 D20 1.27264 -0.00048 0.00000 0.08124 0.08359 1.35623 D21 -0.67883 -0.00036 0.00000 0.09263 0.09656 -0.58228 D22 0.01104 -0.00012 0.00000 0.03036 0.03046 0.04150 D23 -2.64855 -0.00005 0.00000 0.03808 0.03801 -2.61054 D24 2.72889 0.00060 0.00000 0.07488 0.07635 2.80524 D25 1.82872 0.00057 0.00000 0.10300 0.10530 1.93401 D26 2.66414 -0.00009 0.00000 0.06163 0.06235 2.72649 D27 0.00455 -0.00002 0.00000 0.06935 0.06990 0.07445 D28 -0.90119 0.00063 0.00000 0.10615 0.10823 -0.79296 D29 -1.80137 0.00060 0.00000 0.13428 0.13718 -1.66418 D30 -1.81383 -0.00059 0.00000 0.03008 0.02854 -1.78529 D31 1.80977 -0.00052 0.00000 0.03779 0.03609 1.84586 D32 0.90402 0.00013 0.00000 0.07460 0.07442 0.97845 D33 0.00385 0.00010 0.00000 0.10272 0.10337 0.10722 D34 -3.04965 0.00006 0.00000 -0.07379 -0.07344 -3.12308 D35 1.19353 -0.00046 0.00000 -0.09688 -0.09655 1.09698 D36 -0.92120 -0.00141 0.00000 -0.10144 -0.10146 -1.02266 D37 1.12186 0.00027 0.00000 -0.10240 -0.10243 1.01943 D38 -0.91815 -0.00025 0.00000 -0.12549 -0.12555 -1.04369 D39 -3.03288 -0.00121 0.00000 -0.13005 -0.13046 3.11985 D40 -1.11967 0.00060 0.00000 -0.07329 -0.07353 -1.19320 D41 3.12351 0.00008 0.00000 -0.09638 -0.09665 3.02687 D42 1.00878 -0.00088 0.00000 -0.10094 -0.10156 0.90722 D43 0.36590 -0.00001 0.00000 -0.18210 -0.18325 0.18265 D44 1.14212 0.00083 0.00000 -0.07001 -0.07180 1.07032 D45 -1.25376 0.00035 0.00000 -0.05363 -0.05207 -1.30582 D46 0.58544 -0.00009 0.00000 -0.00043 -0.00050 0.58494 D47 3.03308 0.00014 0.00000 -0.06853 -0.06647 2.96661 D48 -1.20452 0.00016 0.00000 -0.05601 -0.05485 -1.25937 D49 0.91904 0.00016 0.00000 -0.06465 -0.06276 0.85628 D50 1.10165 0.00014 0.00000 -0.09451 -0.09405 1.00759 D51 -3.13595 0.00015 0.00000 -0.08199 -0.08243 3.06480 D52 -1.01239 0.00016 0.00000 -0.09063 -0.09035 -1.10273 D53 -1.13960 0.00024 0.00000 -0.07626 -0.07649 -1.21609 D54 0.90599 0.00026 0.00000 -0.06373 -0.06487 0.84112 D55 3.02956 0.00026 0.00000 -0.07237 -0.07278 2.95677 D56 -0.42261 -0.00004 0.00000 0.00285 0.00282 -0.41979 D57 1.62297 -0.00003 0.00000 0.01537 0.01444 1.63741 D58 -2.53665 -0.00003 0.00000 0.00673 0.00653 -2.53012 D59 2.60291 -0.00016 0.00000 0.13283 0.13066 2.73356 D60 -1.60929 -0.00046 0.00000 0.11621 0.11401 -1.49527 D61 0.56423 0.00013 0.00000 0.14442 0.14216 0.70639 D62 2.03407 -0.00046 0.00000 0.05335 0.05196 2.08604 D63 -0.00360 -0.00031 0.00000 0.07189 0.07129 0.06769 D64 -2.11789 0.00013 0.00000 0.08464 0.08409 -2.03380 D65 -0.01153 0.00005 0.00000 0.05944 0.05660 0.04508 D66 -2.04920 0.00021 0.00000 0.07797 0.07593 -1.97327 D67 2.11969 0.00064 0.00000 0.09073 0.08873 2.20843 D68 -2.14801 -0.00024 0.00000 0.02623 0.02543 -2.12258 D69 2.09750 -0.00009 0.00000 0.04477 0.04476 2.14226 D70 -0.01679 0.00035 0.00000 0.05752 0.05756 0.04077 D71 -2.95433 -0.00004 0.00000 -0.09709 -0.09681 -3.05115 D72 -1.15005 -0.00060 0.00000 -0.16530 -0.16622 -1.31627 D73 1.57021 0.00032 0.00000 -0.07402 -0.07357 1.49664 D74 -0.92337 -0.00068 0.00000 -0.10380 -0.10243 -1.02580 D75 0.88092 -0.00124 0.00000 -0.17201 -0.17184 0.70908 D76 -2.68201 -0.00032 0.00000 -0.08073 -0.07919 -2.76120 D77 1.21167 -0.00014 0.00000 -0.06532 -0.06499 1.14669 D78 3.01596 -0.00070 0.00000 -0.13354 -0.13440 2.88156 D79 -0.54697 0.00022 0.00000 -0.04225 -0.04175 -0.58871 D80 1.45852 0.00045 0.00000 0.05417 0.05284 1.51136 D81 1.59991 0.00049 0.00000 0.09349 0.09108 1.69099 D82 -2.75405 0.00010 0.00000 0.03787 0.03689 -2.71716 D83 -2.61266 0.00015 0.00000 0.07719 0.07513 -2.53752 D84 -0.71780 -0.00012 0.00000 0.01992 0.01932 -0.69848 D85 -0.57641 -0.00007 0.00000 0.05924 0.05756 -0.51885 D86 -1.18317 -0.00042 0.00000 -0.04876 -0.04844 -1.23161 D87 -2.99207 0.00038 0.00000 -0.00165 -0.00120 -2.99327 D88 0.56923 -0.00021 0.00000 -0.03758 -0.03739 0.53184 D89 0.94565 0.00012 0.00000 0.00424 0.00400 0.94965 D90 -0.86325 0.00091 0.00000 0.05135 0.05124 -0.81201 D91 2.69805 0.00033 0.00000 0.01542 0.01505 2.71310 D92 2.96844 0.00005 0.00000 -0.02722 -0.02763 2.94081 D93 1.15954 0.00085 0.00000 0.01988 0.01961 1.17915 D94 -1.56234 0.00027 0.00000 -0.01604 -0.01659 -1.57893 D95 1.15368 0.00003 0.00000 0.02902 0.02776 1.18144 D96 -1.82563 0.00020 0.00000 0.03899 0.03804 -1.78759 D97 -0.58439 0.00000 0.00000 -0.00276 -0.00271 -0.58710 D98 2.71949 0.00017 0.00000 0.00721 0.00757 2.72706 D99 2.99336 -0.00062 0.00000 -0.04198 -0.04237 2.95099 D100 0.01405 -0.00045 0.00000 -0.03201 -0.03209 -0.01804 D101 1.82485 0.00002 0.00000 0.02890 0.03019 1.85503 D102 -1.15761 0.00030 0.00000 0.03132 0.03315 -1.12446 D103 -2.71934 -0.00060 0.00000 0.00080 -0.00018 -2.71952 D104 0.58139 -0.00032 0.00000 0.00322 0.00278 0.58417 D105 -0.01400 0.00025 0.00000 0.09857 0.09844 0.08444 D106 -2.99646 0.00052 0.00000 0.10099 0.10141 -2.89505 D107 0.00029 -0.00015 0.00000 0.01883 0.01856 0.01885 D108 2.98054 -0.00036 0.00000 0.00826 0.00766 2.98820 D109 -2.98306 0.00014 0.00000 0.02158 0.02185 -2.96121 D110 -0.00280 -0.00007 0.00000 0.01102 0.01095 0.00815 Item Value Threshold Converged? Maximum Force 0.009761 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.282892 0.001800 NO RMS Displacement 0.064175 0.001200 NO Predicted change in Energy=-1.583580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.577808 0.634282 -3.368919 2 6 0 -9.856723 0.057020 -3.450740 3 8 0 -9.929631 -1.159080 -3.401855 4 6 0 -8.718938 2.036000 -3.449897 5 8 0 -7.675767 2.670084 -3.427014 6 6 0 -10.152348 2.388901 -3.557527 7 1 0 -10.491942 3.330434 -3.985595 8 6 0 -10.867030 1.173907 -3.596137 9 1 0 -11.816008 0.994887 -4.109992 10 6 0 -11.858637 3.549330 -1.752867 11 1 0 -12.219904 4.112924 -0.847117 12 1 0 -11.994301 4.230604 -2.641478 13 6 0 -12.709036 2.295906 -1.905529 14 1 0 -13.249453 2.292782 -2.881238 15 1 0 -13.513895 2.304884 -1.117550 16 6 0 -11.943469 1.022190 -1.763501 17 1 0 -12.482060 0.093813 -2.007797 18 6 0 -10.414224 3.263716 -1.545448 19 1 0 -9.717611 4.086093 -1.675180 20 6 0 -10.031615 2.126417 -0.831775 21 1 0 -9.054328 2.083462 -0.328089 22 6 0 -10.822353 0.979462 -0.933922 23 1 0 -10.478641 0.025827 -0.505338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405542 0.000000 3 O 2.246031 1.219263 0.000000 4 C 1.411131 2.282744 3.417107 0.000000 5 O 2.227452 3.403709 4.443313 1.220980 0.000000 6 C 2.365044 2.352970 3.558371 1.480130 2.495907 7 H 3.363544 3.377101 4.562091 2.259662 2.946000 8 C 2.362914 1.513043 2.521763 2.319243 3.528641 9 H 3.341432 2.270024 2.949483 3.333389 4.518223 10 C 4.676854 4.368829 5.348771 3.876569 4.590452 11 H 5.632521 5.367852 6.290156 4.831650 5.420963 12 H 5.013494 4.758461 5.821488 4.024652 4.658543 13 C 4.687168 3.941570 4.679851 4.286433 5.271501 14 H 4.981237 4.102875 4.817428 4.573278 5.613039 15 H 5.676665 4.885855 5.483068 5.338890 6.288938 16 C 3.749068 2.851813 3.390823 3.777479 4.867866 17 H 4.169885 2.995969 3.166707 4.473570 5.634874 18 C 3.689362 3.771452 4.821017 2.829878 3.375180 19 H 4.010349 4.405156 5.526138 2.889610 3.040252 20 C 3.282852 3.342449 4.172553 2.930163 3.546951 21 H 3.402035 3.808052 4.552831 3.140131 3.442077 22 C 3.329616 2.849160 3.385410 3.445397 4.355998 23 H 3.490484 3.010506 3.177298 3.975899 4.835741 6 7 8 9 10 6 C 0.000000 7 H 1.088600 0.000000 8 C 1.410131 2.223280 0.000000 9 H 2.239700 2.687639 1.093917 0.000000 10 C 2.741317 2.626946 3.166001 3.476066 0.000000 11 H 3.820127 3.667177 4.245609 4.531185 1.126292 12 H 2.761124 2.207723 3.394924 3.557834 1.127904 13 C 3.045390 3.211297 2.740442 2.711052 1.522352 14 H 3.171540 3.146457 2.727435 2.291098 2.187807 15 H 4.154581 4.290645 3.798473 3.681524 2.166138 16 C 2.880025 3.517474 2.130797 2.350109 2.528586 17 H 3.618929 4.283453 2.509532 2.382181 3.520546 18 C 2.209603 2.442296 2.962712 3.699929 1.486919 19 H 2.571515 2.551201 3.673155 4.459499 2.208652 20 C 2.741021 3.407071 3.040870 3.900144 2.492208 21 H 3.424648 4.122987 3.846209 4.807772 3.470290 22 C 3.052660 3.866387 2.669681 3.327914 2.889425 23 H 3.873815 4.799248 3.319935 3.964991 3.984443 11 12 13 14 15 11 H 0.000000 12 H 1.812312 0.000000 13 C 2.158944 2.189868 0.000000 14 H 2.917282 2.321216 1.115377 0.000000 15 H 2.239767 2.887892 1.126406 1.783443 0.000000 16 C 3.235555 3.326763 1.492856 2.137600 2.128096 17 H 4.191557 4.213372 2.216120 2.487419 2.597317 18 C 2.114072 2.152393 2.516442 3.281093 3.272677 19 H 2.635884 2.477485 3.493774 4.140585 4.230299 20 C 2.955513 3.399229 2.889681 3.818698 3.498541 21 H 3.795916 4.313401 3.986270 4.915431 4.534316 22 C 3.432094 3.854755 2.497323 3.377523 3.005805 23 H 4.455689 4.953833 3.476845 4.296670 3.844694 16 17 18 19 20 16 C 0.000000 17 H 1.100747 0.000000 18 C 2.722238 3.812873 0.000000 19 H 3.788107 4.867352 1.085543 0.000000 20 C 2.396376 3.393992 1.396126 2.156447 0.000000 21 H 3.396152 4.304587 2.173541 2.503024 1.100289 22 C 1.395324 2.166150 2.399657 3.379509 1.396856 23 H 2.172886 2.505132 3.401456 4.293420 2.172296 21 22 23 21 H 0.000000 22 C 2.170660 0.000000 23 H 2.508775 1.100563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.153557 -0.039607 0.221456 2 6 0 -1.496165 1.117744 -0.230123 3 8 0 -1.973777 2.194941 0.083145 4 6 0 -1.445743 -1.164326 -0.253198 5 8 0 -1.928293 -2.247892 0.036320 6 6 0 -0.259653 -0.721693 -1.020044 7 1 0 0.221328 -1.350524 -1.767225 8 6 0 -0.296663 0.687715 -1.045945 9 1 0 0.088901 1.332842 -1.840808 10 6 0 2.412479 -0.825012 -0.416840 11 1 0 3.373288 -1.117891 0.092672 12 1 0 2.401747 -1.337918 -1.421321 13 6 0 2.405399 0.687568 -0.588905 14 1 0 2.344283 0.969620 -1.666299 15 1 0 3.389652 1.098864 -0.227143 16 6 0 1.316377 1.378711 0.162742 17 1 0 1.180009 2.451470 -0.042770 18 6 0 1.296474 -1.330734 0.425600 19 1 0 1.087350 -2.395446 0.393045 20 6 0 0.829984 -0.556572 1.489662 21 1 0 0.316890 -1.026715 2.341916 22 6 0 0.850857 0.834103 1.360082 23 1 0 0.361501 1.471139 2.112383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571620 0.8563262 0.6494465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4486244916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.018446 -0.003255 -0.007548 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500000241037E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 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 8 -0.001476261 -0.003195703 -0.000082313 2 6 -0.008839934 0.015734147 -0.002554220 3 8 0.001072301 0.000786674 -0.000156856 4 6 0.004761093 0.001909499 0.000931644 5 8 0.000510627 0.000890912 0.000254256 6 6 -0.003920567 -0.011087918 -0.001161124 7 1 0.001399569 0.002559680 -0.000406058 8 6 0.005986873 -0.006151456 0.001858964 9 1 0.001212410 0.000089187 -0.000876780 10 6 -0.001242032 0.001163699 -0.002180136 11 1 0.000090277 0.001533069 -0.000590563 12 1 -0.000510699 -0.002500364 0.003072519 13 6 -0.000139213 -0.003174303 0.001854842 14 1 -0.000873427 0.001970260 -0.005077996 15 1 0.000743849 -0.000569315 0.001162135 16 6 0.002344061 0.001808453 0.004213642 17 1 -0.001494410 -0.000676580 0.001036114 18 6 -0.003276866 -0.015440530 0.001737775 19 1 0.006160682 0.009148282 -0.000272644 20 6 -0.000801132 0.005647100 -0.001825312 21 1 0.000298548 -0.000139634 -0.000271177 22 6 -0.002228877 -0.000270199 -0.000644586 23 1 0.000223129 -0.000034962 -0.000022127 ------------------------------------------------------------------- Cartesian Forces: Max 0.015734147 RMS 0.004030099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014229915 RMS 0.001662407 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06795 -0.00322 0.00152 0.00268 0.00436 Eigenvalues --- 0.00633 0.00867 0.01047 0.01087 0.01139 Eigenvalues --- 0.01522 0.01685 0.01949 0.02031 0.02189 Eigenvalues --- 0.02403 0.02429 0.02705 0.02797 0.02813 Eigenvalues --- 0.02953 0.03031 0.03212 0.03341 0.03649 Eigenvalues --- 0.04073 0.04554 0.05003 0.05383 0.05706 Eigenvalues --- 0.07443 0.08283 0.08486 0.10370 0.10491 Eigenvalues --- 0.10679 0.11080 0.14295 0.14857 0.16061 Eigenvalues --- 0.19246 0.20596 0.24726 0.27703 0.27829 Eigenvalues --- 0.28501 0.31241 0.31884 0.36381 0.36991 Eigenvalues --- 0.38037 0.39565 0.41422 0.41889 0.42794 Eigenvalues --- 0.43710 0.44824 0.49107 0.55418 0.67198 Eigenvalues --- 0.76016 1.00317 1.09633 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55263 -0.53198 0.24587 -0.12339 0.12065 D97 D103 A39 R25 D104 1 -0.11665 0.11076 0.10361 0.10240 0.09914 RFO step: Lambda0=1.449223218D-04 Lambda=-4.24879459D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.05294735 RMS(Int)= 0.00385114 Iteration 2 RMS(Cart)= 0.00290990 RMS(Int)= 0.00162129 Iteration 3 RMS(Cart)= 0.00003581 RMS(Int)= 0.00162110 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00162110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65609 -0.00141 0.00000 0.01091 0.01182 2.66791 R2 2.66665 -0.00126 0.00000 -0.00569 -0.00380 2.66285 R3 2.30407 -0.00086 0.00000 0.00428 0.00428 2.30836 R4 2.85924 -0.01423 0.00000 -0.09282 -0.09405 2.76518 R5 2.30732 0.00090 0.00000 -0.00277 -0.00277 2.30455 R6 2.79704 0.00247 0.00000 0.03746 0.03770 2.83474 R7 2.05716 0.00159 0.00000 0.00603 0.00639 2.06355 R8 2.66476 -0.00398 0.00000 -0.02215 -0.02450 2.64026 R9 4.17554 -0.00028 0.00000 -0.06068 -0.06058 4.11496 R10 4.17199 0.00038 0.00000 -0.03886 -0.03834 4.13365 R11 2.06720 -0.00050 0.00000 0.00266 0.00521 2.07242 R12 5.15410 0.00009 0.00000 -0.00393 -0.00707 5.14704 R13 4.02662 0.00258 0.00000 0.00278 0.00061 4.02723 R14 4.32955 -0.00012 0.00000 0.15518 0.15522 4.48477 R15 2.12838 0.00026 0.00000 0.00031 0.00031 2.12869 R16 2.13143 -0.00339 0.00000 -0.00736 -0.00748 2.12395 R17 2.87683 -0.00083 0.00000 -0.01022 -0.00994 2.86689 R18 2.80987 0.00120 0.00000 -0.00637 -0.00438 2.80549 R19 2.10776 0.00371 0.00000 0.00757 0.01153 2.11929 R20 2.12860 0.00028 0.00000 0.00017 0.00017 2.12877 R21 2.82109 -0.00156 0.00000 -0.00654 -0.00653 2.81456 R22 2.08011 0.00107 0.00000 0.00444 0.00444 2.08455 R23 2.63678 -0.00156 0.00000 0.00089 0.00098 2.63776 R24 2.05138 0.01092 0.00000 0.07250 0.07250 2.12388 R25 2.63830 -0.00510 0.00000 -0.00533 -0.00486 2.63343 R26 2.07925 0.00015 0.00000 -0.00001 -0.00001 2.07923 R27 2.63967 0.00110 0.00000 0.00160 0.00219 2.64186 R28 2.07976 0.00009 0.00000 -0.00045 -0.00045 2.07931 A1 1.88980 -0.00197 0.00000 -0.00941 -0.00857 1.88123 A2 2.05072 -0.00370 0.00000 -0.04730 -0.04612 2.00460 A3 1.88599 0.00508 0.00000 0.03588 0.03356 1.91954 A4 2.34645 -0.00138 0.00000 0.01139 0.01254 2.35898 A5 2.01455 0.00255 0.00000 0.03216 0.03219 2.04674 A6 1.91544 -0.00402 0.00000 -0.03741 -0.03747 1.87797 A7 2.35314 0.00146 0.00000 0.00524 0.00526 2.35841 A8 2.13757 -0.00136 0.00000 -0.02026 -0.02046 2.11711 A9 1.86229 0.00182 0.00000 0.02207 0.02030 1.88258 A10 1.71424 -0.00104 0.00000 -0.05334 -0.04968 1.66456 A11 2.18504 -0.00019 0.00000 0.01357 0.01482 2.19986 A12 1.54947 -0.00010 0.00000 0.00854 0.00743 1.55690 A13 1.88178 0.00029 0.00000 0.00443 0.00203 1.88381 A14 1.90237 -0.00096 0.00000 0.03882 0.03740 1.93977 A15 1.87022 -0.00089 0.00000 -0.01077 -0.00761 1.86261 A16 2.09856 0.00006 0.00000 -0.02612 -0.03068 2.06787 A17 2.60783 0.00061 0.00000 0.09564 0.09415 2.70198 A18 1.77432 0.00021 0.00000 0.05370 0.05643 1.83074 A19 2.20624 0.00044 0.00000 0.01492 0.01508 2.22132 A20 1.65296 0.00067 0.00000 -0.08795 -0.08782 1.56514 A21 1.86903 -0.00002 0.00000 -0.01029 -0.01136 1.85767 A22 1.52489 0.00064 0.00000 0.00388 0.00311 1.52800 A23 0.87954 0.00058 0.00000 0.01123 0.01231 0.89185 A24 1.86789 -0.00068 0.00000 -0.02520 -0.02507 1.84282 A25 1.88964 0.00054 0.00000 0.01122 0.01203 1.90167 A26 1.87080 0.00008 0.00000 0.01766 0.01807 1.88888 A27 1.92957 0.00004 0.00000 0.01245 0.01259 1.94216 A28 1.92065 0.00042 0.00000 -0.00162 -0.00153 1.91913 A29 1.98065 -0.00041 0.00000 -0.01500 -0.01633 1.96432 A30 1.72291 0.00082 0.00000 -0.02912 -0.03123 1.69168 A31 1.93980 -0.00113 0.00000 -0.03391 -0.03254 1.90726 A32 1.89909 0.00020 0.00000 -0.00109 0.00023 1.89932 A33 1.98939 -0.00014 0.00000 0.00680 0.00550 1.99490 A34 1.83980 0.00085 0.00000 0.01620 0.01606 1.85587 A35 1.90636 0.00100 0.00000 0.03055 0.02993 1.93630 A36 1.88249 -0.00070 0.00000 -0.01766 -0.01818 1.86431 A37 1.37680 -0.00046 0.00000 0.00178 0.00056 1.37736 A38 1.73920 -0.00067 0.00000 -0.01681 -0.02136 1.71784 A39 1.68755 -0.00057 0.00000 0.00161 0.00037 1.68793 A40 1.68742 0.00073 0.00000 0.02980 0.03044 1.71785 A41 1.67863 -0.00002 0.00000 -0.01849 -0.01833 1.66030 A42 2.03484 -0.00047 0.00000 -0.00540 -0.00677 2.02806 A43 2.08832 0.00026 0.00000 0.00589 0.00707 2.09540 A44 2.09354 0.00016 0.00000 -0.00521 -0.00488 2.08866 A45 1.63499 -0.00014 0.00000 0.00661 0.00542 1.64041 A46 1.68611 0.00008 0.00000 0.00790 0.00870 1.69481 A47 1.68151 0.00069 0.00000 0.02705 0.02706 1.70857 A48 2.05013 -0.00063 0.00000 -0.00687 -0.00711 2.04302 A49 2.08748 0.00037 0.00000 0.00105 0.00081 2.08828 A50 2.09712 0.00004 0.00000 -0.00801 -0.00837 2.08875 A51 2.10508 -0.00007 0.00000 0.00609 0.00627 2.11135 A52 2.06731 0.00007 0.00000 -0.00805 -0.00842 2.05888 A53 2.09928 0.00000 0.00000 0.00224 0.00238 2.10166 A54 2.06368 -0.00021 0.00000 -0.00585 -0.00666 2.05703 A55 2.10481 0.00028 0.00000 0.00289 0.00331 2.10812 A56 2.10158 -0.00010 0.00000 0.00212 0.00243 2.10401 D1 3.13741 -0.00013 0.00000 0.01348 0.01567 -3.13010 D2 0.00244 -0.00020 0.00000 0.01780 0.01862 0.02106 D3 -3.10924 0.00001 0.00000 -0.01977 -0.01969 -3.12893 D4 0.02370 -0.00018 0.00000 -0.02043 -0.02127 0.00242 D5 -0.02859 0.00045 0.00000 -0.00936 -0.00881 -0.03739 D6 2.65958 -0.00020 0.00000 -0.04696 -0.04531 2.61427 D7 -2.36251 -0.00035 0.00000 0.07290 0.07939 -2.28311 D8 -1.98670 0.00070 0.00000 -0.01667 -0.01736 -2.00406 D9 3.12124 0.00036 0.00000 -0.00369 -0.00471 3.11652 D10 -0.47379 -0.00029 0.00000 -0.04130 -0.04122 -0.51500 D11 0.78732 -0.00044 0.00000 0.07857 0.08349 0.87080 D12 1.16312 0.00061 0.00000 -0.01101 -0.01327 1.14985 D13 -2.74207 -0.00017 0.00000 -0.02343 -0.02133 -2.76341 D14 -0.04175 0.00046 0.00000 0.01407 0.01589 -0.02587 D15 1.90388 0.00088 0.00000 0.00464 0.00424 1.90812 D16 0.38850 -0.00041 0.00000 -0.02417 -0.02322 0.36528 D17 3.08882 0.00022 0.00000 0.01333 0.01401 3.10282 D18 -1.24873 0.00063 0.00000 0.00391 0.00236 -1.24637 D19 -2.30963 0.00097 0.00000 0.12255 0.12017 -2.18946 D20 1.35623 -0.00019 0.00000 0.07835 0.07703 1.43326 D21 -0.58228 -0.00043 0.00000 0.06306 0.06493 -0.51735 D22 0.04150 -0.00050 0.00000 -0.00241 -0.00394 0.03756 D23 -2.61054 0.00036 0.00000 0.05269 0.05309 -2.55744 D24 2.80524 0.00019 0.00000 0.03348 0.03519 2.84043 D25 1.93401 -0.00065 0.00000 0.04929 0.05167 1.98568 D26 2.72649 -0.00021 0.00000 0.02556 0.02423 2.75072 D27 0.07445 0.00065 0.00000 0.08065 0.08126 0.15571 D28 -0.79296 0.00048 0.00000 0.06144 0.06336 -0.72960 D29 -1.66418 -0.00036 0.00000 0.07726 0.07983 -1.58435 D30 -1.78529 -0.00020 0.00000 0.04663 0.04283 -1.74246 D31 1.84586 0.00066 0.00000 0.10173 0.09986 1.94572 D32 0.97845 0.00049 0.00000 0.08252 0.08196 1.06041 D33 0.10722 -0.00035 0.00000 0.09833 0.09843 0.20566 D34 -3.12308 -0.00144 0.00000 -0.09063 -0.09040 3.06970 D35 1.09698 -0.00079 0.00000 -0.08581 -0.08532 1.01166 D36 -1.02266 -0.00099 0.00000 -0.08469 -0.08448 -1.10714 D37 1.01943 0.00003 0.00000 -0.06788 -0.06805 0.95138 D38 -1.04369 0.00068 0.00000 -0.06306 -0.06297 -1.10666 D39 3.11985 0.00047 0.00000 -0.06194 -0.06213 3.05772 D40 -1.19320 0.00020 0.00000 -0.08666 -0.08734 -1.28054 D41 3.02687 0.00085 0.00000 -0.08184 -0.08226 2.94461 D42 0.90722 0.00065 0.00000 -0.08072 -0.08142 0.82581 D43 0.18265 0.00070 0.00000 -0.11594 -0.11630 0.06635 D44 1.07032 -0.00010 0.00000 -0.16587 -0.17116 0.89916 D45 -1.30582 -0.00051 0.00000 -0.09404 -0.09193 -1.39776 D46 0.58494 -0.00122 0.00000 -0.03537 -0.03487 0.55007 D47 2.96661 0.00014 0.00000 -0.07851 -0.07329 2.89332 D48 -1.25937 -0.00031 0.00000 -0.07793 -0.07400 -1.33337 D49 0.85628 -0.00001 0.00000 -0.08114 -0.07699 0.77929 D50 1.00759 0.00105 0.00000 -0.08541 -0.08444 0.92315 D51 3.06480 0.00060 0.00000 -0.08484 -0.08516 2.97964 D52 -1.10273 0.00090 0.00000 -0.08804 -0.08815 -1.19089 D53 -1.21609 0.00036 0.00000 -0.10078 -0.09948 -1.31557 D54 0.84112 -0.00009 0.00000 -0.10020 -0.10019 0.74093 D55 2.95677 0.00021 0.00000 -0.10341 -0.10319 2.85359 D56 -0.41979 -0.00014 0.00000 0.02096 0.02031 -0.39948 D57 1.63741 -0.00059 0.00000 0.02153 0.01960 1.65702 D58 -2.53012 -0.00029 0.00000 0.01833 0.01661 -2.51351 D59 2.73356 -0.00065 0.00000 0.06205 0.06254 2.79611 D60 -1.49527 -0.00039 0.00000 0.06752 0.06893 -1.42634 D61 0.70639 -0.00058 0.00000 0.05600 0.05583 0.76221 D62 2.08604 -0.00030 0.00000 0.03736 0.03830 2.12434 D63 0.06769 -0.00082 0.00000 0.03749 0.03694 0.10463 D64 -2.03380 0.00003 0.00000 0.05635 0.05637 -1.97743 D65 0.04508 0.00019 0.00000 0.05418 0.05438 0.09945 D66 -1.97327 -0.00033 0.00000 0.05432 0.05301 -1.92026 D67 2.20843 0.00052 0.00000 0.07317 0.07244 2.28086 D68 -2.12258 -0.00009 0.00000 0.05784 0.05890 -2.06368 D69 2.14226 -0.00060 0.00000 0.05798 0.05753 2.19979 D70 0.04077 0.00024 0.00000 0.07684 0.07696 0.11773 D71 -3.05115 0.00074 0.00000 -0.02084 -0.02114 -3.07229 D72 -1.31627 0.00066 0.00000 -0.00934 -0.00948 -1.32575 D73 1.49664 -0.00003 0.00000 -0.05629 -0.05596 1.44068 D74 -1.02580 0.00020 0.00000 -0.04174 -0.04168 -1.06748 D75 0.70908 0.00012 0.00000 -0.03024 -0.03002 0.67906 D76 -2.76120 -0.00058 0.00000 -0.07719 -0.07650 -2.83770 D77 1.14669 0.00026 0.00000 -0.03770 -0.03833 1.10835 D78 2.88156 0.00019 0.00000 -0.02620 -0.02667 2.85490 D79 -0.58871 -0.00051 0.00000 -0.07315 -0.07315 -0.66187 D80 1.51136 -0.00041 0.00000 0.03251 0.03081 1.54217 D81 1.69099 -0.00027 0.00000 0.08945 0.08370 1.77469 D82 -2.71716 -0.00026 0.00000 0.02319 0.02345 -2.69371 D83 -2.53752 -0.00012 0.00000 0.08013 0.07635 -2.46118 D84 -0.69848 -0.00016 0.00000 0.02557 0.02556 -0.67292 D85 -0.51885 -0.00002 0.00000 0.08251 0.07846 -0.44039 D86 -1.23161 -0.00003 0.00000 -0.02814 -0.02824 -1.25985 D87 -2.99327 -0.00045 0.00000 -0.06177 -0.06158 -3.05485 D88 0.53184 -0.00033 0.00000 -0.04751 -0.04795 0.48389 D89 0.94965 -0.00083 0.00000 -0.04383 -0.04353 0.90612 D90 -0.81201 -0.00126 0.00000 -0.07746 -0.07687 -0.88888 D91 2.71310 -0.00114 0.00000 -0.06321 -0.06324 2.64986 D92 2.94081 0.00031 0.00000 -0.01855 -0.01914 2.92167 D93 1.17915 -0.00011 0.00000 -0.05218 -0.05248 1.12666 D94 -1.57893 0.00001 0.00000 -0.03793 -0.03885 -1.61778 D95 1.18144 -0.00077 0.00000 -0.00647 -0.00775 1.17369 D96 -1.78759 -0.00054 0.00000 -0.00120 -0.00208 -1.78967 D97 -0.58710 -0.00015 0.00000 0.00146 0.00138 -0.58572 D98 2.72706 0.00008 0.00000 0.00673 0.00705 2.73411 D99 2.95099 0.00011 0.00000 0.01612 0.01577 2.96676 D100 -0.01804 0.00034 0.00000 0.02140 0.02144 0.00341 D101 1.85503 -0.00021 0.00000 0.00434 0.00507 1.86010 D102 -1.12446 -0.00016 0.00000 0.00215 0.00329 -1.12117 D103 -2.71952 0.00010 0.00000 0.02818 0.02765 -2.69187 D104 0.58417 0.00015 0.00000 0.02599 0.02587 0.61004 D105 0.08444 -0.00074 0.00000 -0.01977 -0.01976 0.06469 D106 -2.89505 -0.00069 0.00000 -0.02196 -0.02153 -2.91659 D107 0.01885 -0.00003 0.00000 0.01300 0.01289 0.03174 D108 2.98820 -0.00022 0.00000 0.00782 0.00733 2.99553 D109 -2.96121 0.00003 0.00000 0.01044 0.01074 -2.95047 D110 0.00815 -0.00016 0.00000 0.00526 0.00518 0.01333 Item Value Threshold Converged? Maximum Force 0.014230 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.252414 0.001800 NO RMS Displacement 0.053526 0.001200 NO Predicted change in Energy=-2.959509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.551424 0.700968 -3.383217 2 6 0 -9.826874 0.097023 -3.423830 3 8 0 -9.820575 -1.121880 -3.344018 4 6 0 -8.732625 2.095695 -3.469973 5 8 0 -7.730606 2.790776 -3.463906 6 6 0 -10.206749 2.356470 -3.565883 7 1 0 -10.591937 3.288778 -3.984045 8 6 0 -10.861090 1.122003 -3.568673 9 1 0 -11.785138 0.861316 -4.098650 10 6 0 -11.828354 3.550352 -1.738174 11 1 0 -12.169653 4.099827 -0.815951 12 1 0 -11.953944 4.276945 -2.586430 13 6 0 -12.698977 2.323016 -1.931118 14 1 0 -13.195042 2.375144 -2.935568 15 1 0 -13.526997 2.341072 -1.167542 16 6 0 -11.981515 1.029309 -1.758226 17 1 0 -12.563016 0.117228 -1.974532 18 6 0 -10.393074 3.209621 -1.571109 19 1 0 -9.650788 4.042632 -1.706292 20 6 0 -10.033645 2.076455 -0.843967 21 1 0 -9.053878 2.009282 -0.347815 22 6 0 -10.864805 0.955206 -0.924055 23 1 0 -10.555015 -0.003394 -0.481529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411797 0.000000 3 O 2.221498 1.221529 0.000000 4 C 1.409121 2.279079 3.398865 0.000000 5 O 2.246676 3.413540 4.437479 1.219515 0.000000 6 C 2.348224 2.295558 3.506747 1.500082 2.516011 7 H 3.349843 3.329634 4.523112 2.268206 2.950554 8 C 2.355042 1.463273 2.483576 2.342687 3.549044 9 H 3.315790 2.207787 2.891720 3.352128 4.534860 10 C 4.643644 4.332764 5.332885 3.833888 4.510726 11 H 5.588799 5.320910 6.259035 4.782629 5.332018 12 H 4.999962 4.764180 5.854273 3.989411 4.562373 13 C 4.684210 3.928385 4.706250 4.260481 5.220436 14 H 4.956454 4.095460 4.876785 4.502982 5.505629 15 H 5.688188 4.880317 5.519660 5.324227 6.250893 16 C 3.809715 2.878519 3.436861 3.823943 4.907376 17 H 4.291622 3.096345 3.306338 4.563176 5.719990 18 C 3.601215 3.666255 4.715173 2.757463 3.293455 19 H 3.897101 4.306829 5.420623 2.782833 2.888503 20 C 3.246034 3.258312 4.065095 2.930687 3.560663 21 H 3.343323 3.703529 4.401049 3.139831 3.474450 22 C 3.385831 2.839482 3.355730 3.511212 4.432084 23 H 3.595872 3.032723 3.159788 4.081431 4.967821 6 7 8 9 10 6 C 0.000000 7 H 1.091983 0.000000 8 C 1.397168 2.222587 0.000000 9 H 2.238445 2.707294 1.096676 0.000000 10 C 2.719463 2.577030 3.191113 3.578356 0.000000 11 H 3.801895 3.630951 4.261132 4.627302 1.126455 12 H 2.774931 2.187433 3.480343 3.739228 1.123944 13 C 2.980734 3.096260 2.738950 2.769452 1.517091 14 H 3.054102 2.951302 2.723695 2.373239 2.163955 15 H 4.095890 4.176770 3.789276 3.716873 2.161796 16 C 2.859855 3.462715 2.131117 2.354648 2.525770 17 H 3.619198 4.240522 2.539175 2.381311 3.518797 18 C 2.177546 2.422410 2.927020 3.720328 1.484600 19 H 2.571053 2.577249 3.669246 4.516592 2.232745 20 C 2.741751 3.411965 3.003275 3.890662 2.488565 21 H 3.435930 4.150289 3.798316 4.779788 3.464926 22 C 3.061999 3.857922 2.649875 3.306642 2.885481 23 H 3.899165 4.807013 3.300099 3.917204 3.978650 11 12 13 14 15 11 H 0.000000 12 H 1.792344 0.000000 13 C 2.163525 2.191426 0.000000 14 H 2.918686 2.297622 1.121481 0.000000 15 H 2.249271 2.869728 1.126494 1.799242 0.000000 16 C 3.217353 3.351689 1.489402 2.161031 2.111431 17 H 4.166310 4.248368 2.210400 2.534015 2.554598 18 C 2.125785 2.146246 2.496570 3.226317 3.276998 19 H 2.672201 2.476706 3.507005 4.105286 4.267382 20 C 2.942337 3.400865 2.889062 3.802425 3.518270 21 H 3.781215 4.308605 3.986480 4.896893 4.559696 22 C 3.406312 3.870874 2.499853 3.390047 3.011175 23 H 4.422139 4.970806 3.479951 4.318506 3.847052 16 17 18 19 20 16 C 0.000000 17 H 1.103097 0.000000 18 C 2.704056 3.799249 0.000000 19 H 3.809869 4.895081 1.123909 0.000000 20 C 2.393028 3.393297 1.393553 2.180834 0.000000 21 H 3.394211 4.305825 2.175019 2.517196 1.100283 22 C 1.395842 2.165555 2.392404 3.408509 1.398013 23 H 2.175163 2.505130 3.396597 4.322961 2.174617 21 22 23 21 H 0.000000 22 C 2.173151 0.000000 23 H 2.514390 1.100323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.155048 -0.021864 0.207038 2 6 0 -1.456184 1.118128 -0.245929 3 8 0 -1.946616 2.186518 0.085964 4 6 0 -1.458314 -1.160948 -0.243153 5 8 0 -1.924904 -2.250701 0.043115 6 6 0 -0.262021 -0.685868 -1.013496 7 1 0 0.234245 -1.328351 -1.743814 8 6 0 -0.292132 0.710832 -1.033494 9 1 0 0.051284 1.371076 -1.839002 10 6 0 2.366283 -0.918933 -0.355334 11 1 0 3.304126 -1.218475 0.192049 12 1 0 2.369900 -1.514170 -1.308712 13 6 0 2.414280 0.571116 -0.636431 14 1 0 2.337570 0.741964 -1.742164 15 1 0 3.421195 0.967737 -0.323695 16 6 0 1.390973 1.366529 0.097381 17 1 0 1.341636 2.440957 -0.147557 18 6 0 1.199373 -1.303755 0.477896 19 1 0 0.923737 -2.393122 0.499638 20 6 0 0.784018 -0.466210 1.511331 21 1 0 0.240884 -0.866104 2.380648 22 6 0 0.901205 0.914192 1.323714 23 1 0 0.463069 1.616363 2.048768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616399 0.8651127 0.6549488 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4007434486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.013667 0.000458 0.009484 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.485835844905E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9990 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 8 0.002706235 0.003211860 0.000716796 2 6 0.017642749 -0.021024666 0.002753199 3 8 -0.001168920 -0.001836652 -0.000379037 4 6 -0.011961931 -0.002855078 -0.001770890 5 8 -0.000086106 -0.000591982 0.000405090 6 6 0.011893084 0.016956535 0.001582463 7 1 0.001490140 0.000148182 -0.001437776 8 6 -0.019081542 0.003507261 -0.005368914 9 1 -0.000861973 0.003193027 0.000239006 10 6 0.001017216 0.004006546 0.000366407 11 1 0.000962781 -0.000026067 0.000792151 12 1 -0.001167878 -0.001852476 -0.000345994 13 6 -0.005841494 -0.000558223 -0.000548679 14 1 0.000195559 -0.002205915 -0.001157986 15 1 -0.000737380 0.000184945 0.000051700 16 6 0.001794046 -0.002409924 0.002165651 17 1 -0.000146557 0.000404968 0.000071610 18 6 0.013400363 0.009543457 -0.000632439 19 1 -0.009549899 -0.009396494 0.002330472 20 6 -0.001070784 0.000079204 0.000444620 21 1 0.000163778 -0.000075789 -0.000385458 22 6 0.000500695 0.001516671 0.000002988 23 1 -0.000092183 0.000080610 0.000105021 ------------------------------------------------------------------- Cartesian Forces: Max 0.021024666 RMS 0.005811121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023452080 RMS 0.002460375 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06834 -0.00656 0.00167 0.00268 0.00441 Eigenvalues --- 0.00632 0.00864 0.01045 0.01078 0.01128 Eigenvalues --- 0.01510 0.01687 0.01948 0.02020 0.02187 Eigenvalues --- 0.02396 0.02456 0.02712 0.02793 0.02811 Eigenvalues --- 0.02947 0.03017 0.03224 0.03335 0.03654 Eigenvalues --- 0.04051 0.04542 0.05037 0.05379 0.05724 Eigenvalues --- 0.07441 0.08258 0.08492 0.10435 0.10531 Eigenvalues --- 0.10670 0.11326 0.14476 0.15036 0.16077 Eigenvalues --- 0.19286 0.22074 0.25260 0.27706 0.27947 Eigenvalues --- 0.28529 0.31375 0.31659 0.36634 0.37080 Eigenvalues --- 0.38169 0.39543 0.41427 0.41888 0.42836 Eigenvalues --- 0.43711 0.45006 0.49165 0.55409 0.67208 Eigenvalues --- 0.76051 1.00321 1.09667 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 0.55354 0.52972 -0.24584 0.12287 -0.11670 D97 D103 R25 A39 D104 1 0.11645 -0.11091 -0.10546 -0.10493 -0.09934 RFO step: Lambda0=3.126290133D-05 Lambda=-7.53686703D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.05830688 RMS(Int)= 0.00417551 Iteration 2 RMS(Cart)= 0.00310311 RMS(Int)= 0.00186886 Iteration 3 RMS(Cart)= 0.00005578 RMS(Int)= 0.00186849 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00186849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66791 0.00136 0.00000 -0.01682 -0.01501 2.65290 R2 2.66285 0.00261 0.00000 0.01398 0.01724 2.68010 R3 2.30836 0.00180 0.00000 -0.00420 -0.00420 2.30416 R4 2.76518 0.02345 0.00000 0.11774 0.11561 2.88079 R5 2.30455 -0.00041 0.00000 0.00590 0.00590 2.31045 R6 2.83474 -0.00726 0.00000 -0.08881 -0.08844 2.74630 R7 2.06355 -0.00013 0.00000 0.00085 0.00099 2.06454 R8 2.64026 0.01054 0.00000 0.03675 0.03293 2.67319 R9 4.11496 0.00099 0.00000 0.04831 0.04803 4.16300 R10 4.13365 0.00030 0.00000 0.03421 0.03477 4.16842 R11 2.07242 -0.00017 0.00000 0.00059 0.00236 2.07478 R12 5.14704 0.00091 0.00000 -0.06357 -0.06490 5.08214 R13 4.02723 0.00102 0.00000 0.03835 0.03741 4.06463 R14 4.48477 -0.00056 0.00000 0.07773 0.07514 4.55991 R15 2.12869 0.00034 0.00000 0.00107 0.00107 2.12976 R16 2.12395 -0.00044 0.00000 -0.00381 -0.00365 2.12030 R17 2.86689 0.00550 0.00000 -0.00222 -0.00070 2.86619 R18 2.80549 0.00208 0.00000 0.00144 0.00380 2.80928 R19 2.11929 0.00076 0.00000 0.00079 0.00536 2.12465 R20 2.12877 0.00058 0.00000 0.00060 0.00060 2.12937 R21 2.81456 0.00175 0.00000 0.00065 0.00032 2.81488 R22 2.08455 -0.00027 0.00000 -0.00150 -0.00150 2.08306 R23 2.63776 0.00069 0.00000 -0.00164 -0.00177 2.63599 R24 2.12388 -0.01355 0.00000 -0.09922 -0.09922 2.02466 R25 2.63343 -0.00003 0.00000 0.00083 0.00076 2.63420 R26 2.07923 -0.00002 0.00000 0.00029 0.00029 2.07953 R27 2.64186 0.00060 0.00000 0.00001 -0.00020 2.64166 R28 2.07931 -0.00005 0.00000 0.00050 0.00050 2.07981 A1 1.88123 0.00236 0.00000 0.00405 0.00573 1.88696 A2 2.00460 0.00479 0.00000 0.04898 0.05092 2.05552 A3 1.91954 -0.00677 0.00000 -0.03539 -0.03924 1.88030 A4 2.35898 0.00199 0.00000 -0.01358 -0.01166 2.34733 A5 2.04674 -0.00420 0.00000 -0.04346 -0.04333 2.00341 A6 1.87797 0.00732 0.00000 0.04549 0.04511 1.92308 A7 2.35841 -0.00312 0.00000 -0.00184 -0.00172 2.35669 A8 2.11711 0.00147 0.00000 0.01523 0.01687 2.13398 A9 1.88258 -0.00212 0.00000 -0.00529 -0.00797 1.87461 A10 1.66456 0.00076 0.00000 -0.03994 -0.03610 1.62846 A11 2.19986 0.00043 0.00000 -0.00026 0.00040 2.20026 A12 1.55690 0.00062 0.00000 0.02111 0.02040 1.57730 A13 1.88381 -0.00062 0.00000 -0.00662 -0.00911 1.87470 A14 1.93977 -0.00068 0.00000 0.01906 0.01702 1.95679 A15 1.86261 -0.00079 0.00000 -0.00840 -0.00321 1.85941 A16 2.06787 0.00109 0.00000 -0.00881 -0.01585 2.05202 A17 2.70198 0.00076 0.00000 0.09145 0.08855 2.79053 A18 1.83074 0.00063 0.00000 0.06049 0.06217 1.89291 A19 2.22132 -0.00028 0.00000 -0.00863 -0.00861 2.21271 A20 1.56514 0.00005 0.00000 -0.08626 -0.08567 1.47947 A21 1.85767 -0.00086 0.00000 -0.02145 -0.02232 1.83536 A22 1.52800 0.00037 0.00000 0.01339 0.01300 1.54100 A23 0.89185 0.00015 0.00000 0.01099 0.01151 0.90337 A24 1.84282 0.00037 0.00000 0.01357 0.01362 1.85644 A25 1.90167 -0.00026 0.00000 0.00564 0.00654 1.90821 A26 1.88888 -0.00037 0.00000 -0.01767 -0.01724 1.87164 A27 1.94216 0.00006 0.00000 -0.02267 -0.02180 1.92036 A28 1.91913 -0.00022 0.00000 0.01425 0.01393 1.93305 A29 1.96432 0.00040 0.00000 0.00720 0.00556 1.96988 A30 1.69168 0.00091 0.00000 -0.02679 -0.02865 1.66303 A31 1.90726 0.00137 0.00000 -0.00042 0.00243 1.90968 A32 1.89932 -0.00011 0.00000 0.00087 0.00239 1.90171 A33 1.99490 -0.00101 0.00000 -0.00672 -0.00949 1.98541 A34 1.85587 -0.00005 0.00000 -0.00075 -0.00179 1.85407 A35 1.93630 -0.00055 0.00000 0.00657 0.00577 1.94207 A36 1.86431 0.00040 0.00000 0.00077 0.00108 1.86539 A37 1.37736 0.00055 0.00000 0.03638 0.03486 1.41222 A38 1.71784 0.00070 0.00000 0.02075 0.01773 1.73557 A39 1.68793 0.00008 0.00000 -0.00712 -0.00822 1.67970 A40 1.71785 -0.00044 0.00000 0.02081 0.02213 1.73999 A41 1.66030 0.00047 0.00000 -0.01141 -0.01185 1.64846 A42 2.02806 -0.00040 0.00000 -0.01924 -0.02069 2.00737 A43 2.09540 -0.00030 0.00000 0.01051 0.01215 2.10755 A44 2.08866 0.00065 0.00000 0.00813 0.00811 2.09677 A45 1.64041 -0.00058 0.00000 -0.01451 -0.01592 1.62449 A46 1.69481 -0.00006 0.00000 0.00191 0.00262 1.69743 A47 1.70857 0.00082 0.00000 0.01716 0.01713 1.72570 A48 2.04302 0.00033 0.00000 0.00146 0.00147 2.04449 A49 2.08828 -0.00084 0.00000 -0.01661 -0.01610 2.07219 A50 2.08875 0.00043 0.00000 0.01306 0.01273 2.10147 A51 2.11135 -0.00054 0.00000 -0.00038 -0.00012 2.11123 A52 2.05888 0.00091 0.00000 0.00096 0.00033 2.05921 A53 2.10166 -0.00037 0.00000 -0.00198 -0.00171 2.09995 A54 2.05703 0.00106 0.00000 0.00510 0.00439 2.06142 A55 2.10812 -0.00052 0.00000 -0.00349 -0.00311 2.10502 A56 2.10401 -0.00050 0.00000 -0.00144 -0.00115 2.10286 D1 -3.13010 0.00015 0.00000 -0.01155 -0.00996 -3.14007 D2 0.02106 -0.00003 0.00000 -0.01254 -0.01229 0.00878 D3 -3.12893 -0.00027 0.00000 -0.00891 -0.00833 -3.13726 D4 0.00242 0.00000 0.00000 0.00679 0.00589 0.00831 D5 -0.03739 0.00006 0.00000 0.01360 0.01448 -0.02291 D6 2.61427 -0.00006 0.00000 -0.03275 -0.03187 2.58240 D7 -2.28311 0.00069 0.00000 0.11873 0.12603 -2.15708 D8 -2.00406 0.00108 0.00000 0.01475 0.01336 -1.99070 D9 3.11652 -0.00018 0.00000 0.01187 0.01115 3.12768 D10 -0.51500 -0.00029 0.00000 -0.03448 -0.03519 -0.55019 D11 0.87080 0.00045 0.00000 0.11700 0.12271 0.99351 D12 1.14985 0.00085 0.00000 0.01302 0.01004 1.15989 D13 -2.76341 0.00041 0.00000 -0.02056 -0.01851 -2.78191 D14 -0.02587 -0.00010 0.00000 0.00075 0.00271 -0.02315 D15 1.90812 -0.00095 0.00000 -0.02274 -0.02182 1.88631 D16 0.36528 0.00077 0.00000 -0.00105 -0.00050 0.36479 D17 3.10282 0.00026 0.00000 0.02026 0.02073 3.12355 D18 -1.24637 -0.00060 0.00000 -0.00323 -0.00380 -1.25018 D19 -2.18946 -0.00185 0.00000 0.10584 0.10242 -2.08704 D20 1.43326 -0.00071 0.00000 0.08062 0.07795 1.51121 D21 -0.51735 -0.00052 0.00000 0.07266 0.07343 -0.44392 D22 0.03756 0.00000 0.00000 -0.00861 -0.01027 0.02729 D23 -2.55744 -0.00036 0.00000 0.04317 0.04414 -2.51330 D24 2.84043 0.00039 0.00000 0.03008 0.03217 2.87260 D25 1.98568 -0.00002 0.00000 0.04674 0.04868 2.03436 D26 2.75072 -0.00028 0.00000 0.01847 0.01672 2.76744 D27 0.15571 -0.00064 0.00000 0.07025 0.07113 0.22685 D28 -0.72960 0.00011 0.00000 0.05716 0.05916 -0.67044 D29 -1.58435 -0.00030 0.00000 0.07382 0.07568 -1.50867 D30 -1.74246 0.00024 0.00000 0.04103 0.03662 -1.70584 D31 1.94572 -0.00012 0.00000 0.09282 0.09103 2.03675 D32 1.06041 0.00063 0.00000 0.07972 0.07906 1.13947 D33 0.20566 0.00022 0.00000 0.09639 0.09558 0.30123 D34 3.06970 0.00183 0.00000 -0.05236 -0.05159 3.01811 D35 1.01166 0.00161 0.00000 -0.05154 -0.05066 0.96101 D36 -1.10714 0.00099 0.00000 -0.06948 -0.06865 -1.17580 D37 0.95138 0.00027 0.00000 -0.06817 -0.06876 0.88262 D38 -1.10666 0.00004 0.00000 -0.06735 -0.06782 -1.17448 D39 3.05772 -0.00058 0.00000 -0.08530 -0.08582 2.97190 D40 -1.28054 -0.00029 0.00000 -0.07477 -0.07516 -1.35569 D41 2.94461 -0.00052 0.00000 -0.07395 -0.07422 2.87039 D42 0.82581 -0.00114 0.00000 -0.09189 -0.09222 0.73359 D43 0.06635 0.00043 0.00000 -0.11370 -0.11333 -0.04697 D44 0.89916 0.00043 0.00000 -0.17544 -0.18095 0.71821 D45 -1.39776 0.00126 0.00000 -0.07729 -0.07482 -1.47258 D46 0.55007 0.00003 0.00000 -0.03426 -0.03324 0.51683 D47 2.89332 -0.00001 0.00000 -0.06541 -0.05867 2.83465 D48 -1.33337 -0.00050 0.00000 -0.08252 -0.07738 -1.41075 D49 0.77929 0.00019 0.00000 -0.07271 -0.06751 0.71178 D50 0.92315 0.00096 0.00000 -0.07329 -0.07221 0.85094 D51 2.97964 0.00048 0.00000 -0.09040 -0.09092 2.88872 D52 -1.19089 0.00117 0.00000 -0.08059 -0.08105 -1.27194 D53 -1.31557 0.00129 0.00000 -0.06491 -0.06353 -1.37910 D54 0.74093 0.00080 0.00000 -0.08202 -0.08224 0.65868 D55 2.85359 0.00149 0.00000 -0.07221 -0.07237 2.78121 D56 -0.39948 0.00004 0.00000 0.02087 0.01995 -0.37952 D57 1.65702 -0.00045 0.00000 0.00376 0.00124 1.65826 D58 -2.51351 0.00024 0.00000 0.01357 0.01111 -2.50240 D59 2.79611 -0.00065 0.00000 0.06416 0.06478 2.86089 D60 -1.42634 -0.00070 0.00000 0.06703 0.06901 -1.35733 D61 0.76221 -0.00031 0.00000 0.07046 0.07053 0.83274 D62 2.12434 0.00092 0.00000 0.10435 0.10521 2.22955 D63 0.10463 0.00029 0.00000 0.10499 0.10468 0.20932 D64 -1.97743 0.00052 0.00000 0.10772 0.10772 -1.86971 D65 0.09945 0.00058 0.00000 0.09742 0.09731 0.19676 D66 -1.92026 -0.00004 0.00000 0.09807 0.09679 -1.82347 D67 2.28086 0.00019 0.00000 0.10080 0.09982 2.38069 D68 -2.06368 0.00053 0.00000 0.09056 0.09152 -1.97216 D69 2.19979 -0.00009 0.00000 0.09120 0.09100 2.29079 D70 0.11773 0.00014 0.00000 0.09393 0.09403 0.21176 D71 -3.07229 0.00057 0.00000 -0.05053 -0.05077 -3.12306 D72 -1.32575 0.00025 0.00000 -0.05584 -0.05601 -1.38176 D73 1.44068 0.00011 0.00000 -0.05881 -0.05847 1.38220 D74 -1.06748 0.00069 0.00000 -0.03659 -0.03686 -1.10435 D75 0.67906 0.00036 0.00000 -0.04190 -0.04211 0.63695 D76 -2.83770 0.00023 0.00000 -0.04487 -0.04457 -2.88227 D77 1.10835 0.00089 0.00000 -0.05016 -0.05075 1.05760 D78 2.85490 0.00057 0.00000 -0.05547 -0.05599 2.79890 D79 -0.66187 0.00044 0.00000 -0.05844 -0.05845 -0.72032 D80 1.54217 -0.00036 0.00000 0.02380 0.02141 1.56358 D81 1.77469 -0.00085 0.00000 0.06316 0.05843 1.83312 D82 -2.69371 0.00017 0.00000 0.02420 0.02449 -2.66922 D83 -2.46118 -0.00032 0.00000 0.06356 0.06150 -2.39968 D84 -0.67292 0.00033 0.00000 0.02804 0.02770 -0.64522 D85 -0.44039 -0.00016 0.00000 0.06741 0.06471 -0.37568 D86 -1.25985 -0.00109 0.00000 -0.06435 -0.06329 -1.32314 D87 -3.05485 -0.00053 0.00000 -0.07977 -0.07933 -3.13418 D88 0.48389 -0.00055 0.00000 -0.07978 -0.07972 0.40417 D89 0.90612 -0.00048 0.00000 -0.06479 -0.06272 0.84340 D90 -0.88888 0.00008 0.00000 -0.08022 -0.07876 -0.96764 D91 2.64986 0.00006 0.00000 -0.08023 -0.07915 2.57071 D92 2.92167 -0.00060 0.00000 -0.06185 -0.06124 2.86043 D93 1.12666 -0.00005 0.00000 -0.07727 -0.07727 1.04939 D94 -1.61778 -0.00007 0.00000 -0.07728 -0.07767 -1.69545 D95 1.17369 0.00030 0.00000 0.00655 0.00538 1.17907 D96 -1.78967 0.00012 0.00000 0.00560 0.00458 -1.78509 D97 -0.58572 -0.00001 0.00000 0.01970 0.01996 -0.56576 D98 2.73411 -0.00019 0.00000 0.01875 0.01915 2.75326 D99 2.96676 0.00021 0.00000 0.02583 0.02595 2.99271 D100 0.00341 0.00003 0.00000 0.02489 0.02515 0.02855 D101 1.86010 0.00013 0.00000 -0.00205 -0.00109 1.85901 D102 -1.12117 0.00014 0.00000 0.00804 0.00929 -1.11188 D103 -2.69187 -0.00025 0.00000 -0.01267 -0.01344 -2.70531 D104 0.61004 -0.00024 0.00000 -0.00258 -0.00305 0.60699 D105 0.06469 -0.00042 0.00000 -0.01844 -0.01868 0.04601 D106 -2.91659 -0.00041 0.00000 -0.00835 -0.00829 -2.92488 D107 0.03174 -0.00003 0.00000 0.01671 0.01649 0.04822 D108 2.99553 0.00015 0.00000 0.01743 0.01708 3.01261 D109 -2.95047 -0.00001 0.00000 0.02659 0.02665 -2.92381 D110 0.01333 0.00017 0.00000 0.02731 0.02725 0.04057 Item Value Threshold Converged? Maximum Force 0.023452 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.271421 0.001800 NO RMS Displacement 0.059150 0.001200 NO Predicted change in Energy=-5.273143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.514749 0.763217 -3.404693 2 6 0 -9.727316 0.055808 -3.412515 3 8 0 -9.676945 -1.159050 -3.321435 4 6 0 -8.810056 2.145747 -3.517944 5 8 0 -7.832205 2.879603 -3.528164 6 6 0 -10.247487 2.347180 -3.590321 7 1 0 -10.688833 3.258243 -4.001118 8 6 0 -10.856123 1.070779 -3.552435 9 1 0 -11.758122 0.756289 -4.093667 10 6 0 -11.792145 3.561667 -1.705214 11 1 0 -12.107795 4.061386 -0.745621 12 1 0 -11.924730 4.324403 -2.517351 13 6 0 -12.686428 2.364663 -1.965747 14 1 0 -13.109312 2.433252 -3.005246 15 1 0 -13.567144 2.406026 -1.264081 16 6 0 -12.015359 1.053996 -1.740720 17 1 0 -12.644736 0.169318 -1.931264 18 6 0 -10.359796 3.191629 -1.558736 19 1 0 -9.637232 3.970728 -1.695905 20 6 0 -10.034311 2.047515 -0.831976 21 1 0 -9.049661 1.942751 -0.351922 22 6 0 -10.904715 0.955925 -0.902497 23 1 0 -10.630523 -0.007229 -0.445934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403854 0.000000 3 O 2.247830 1.219308 0.000000 4 C 1.418245 2.284803 3.422250 0.000000 5 O 2.227151 3.402740 4.444831 1.222637 0.000000 6 C 2.354947 2.356391 3.562509 1.453280 2.474050 7 H 3.362665 3.395078 4.582397 2.236271 2.920167 8 C 2.366105 1.524450 2.532974 2.311523 3.523707 9 H 3.315750 2.253622 2.931921 3.309553 4.499008 10 C 4.632588 4.412419 5.419540 3.766122 4.412423 11 H 5.555048 5.368767 6.308471 4.714927 5.236394 12 H 5.009730 4.883734 5.980581 3.930513 4.456226 13 C 4.694475 4.022473 4.828191 4.181328 5.125406 14 H 4.904954 4.154034 4.978529 4.339253 5.321703 15 H 5.727803 4.988343 5.663578 5.270439 6.183839 16 C 3.886853 3.004400 3.586699 3.824188 4.901691 17 H 4.424986 3.273886 3.536230 4.596586 5.749451 18 C 3.564960 3.697283 4.743606 2.708147 3.219429 19 H 3.803689 4.275683 5.381315 2.708247 2.793895 20 C 3.252286 3.274190 4.075190 2.953451 3.579256 21 H 3.316149 3.658825 4.339662 3.181558 3.528230 22 C 3.465553 2.914905 3.439739 3.555817 4.476045 23 H 3.718110 3.101670 3.241066 4.169730 5.066017 6 7 8 9 10 6 C 0.000000 7 H 1.092509 0.000000 8 C 1.414593 2.239264 0.000000 9 H 2.250846 2.722447 1.097924 0.000000 10 C 2.722971 2.565256 3.239273 3.684564 0.000000 11 H 3.806779 3.640983 4.288196 4.717558 1.127020 12 H 2.806033 2.205835 3.577624 3.904353 1.122013 13 C 2.930525 2.988580 2.746221 2.824298 1.516720 14 H 2.922287 2.744283 2.689351 2.413002 2.167563 15 H 4.054007 4.062304 3.790657 3.741757 2.163498 16 C 2.866831 3.424584 2.150912 2.385615 2.517836 17 H 3.639005 4.201346 2.576813 2.409690 3.505145 18 C 2.202963 2.465347 2.952826 3.783130 1.486609 19 H 2.568488 2.632016 3.652685 4.536525 2.193415 20 C 2.782752 3.455101 3.005043 3.908633 2.478947 21 H 3.476432 4.211180 3.777158 4.769078 3.460276 22 C 3.097085 3.866358 2.652871 3.309339 2.867364 23 H 3.946787 4.827633 3.295959 3.893635 3.958809 11 12 13 14 15 11 H 0.000000 12 H 1.800477 0.000000 13 C 2.168501 2.173715 0.000000 14 H 2.959689 2.284235 1.124318 0.000000 15 H 2.266873 2.819287 1.126812 1.800557 0.000000 16 C 3.169095 3.362579 1.489570 2.167511 2.112630 17 H 4.103931 4.257539 2.196011 2.548463 2.509747 18 C 2.114978 2.156650 2.502548 3.198024 3.315278 19 H 2.648574 2.456117 3.456857 4.016658 4.251937 20 C 2.891794 3.405642 2.901680 3.785171 3.577171 21 H 3.741096 4.315945 4.001065 4.874575 4.631880 22 C 3.334051 3.872316 2.507897 3.385896 3.053206 23 H 4.338868 4.972804 3.487470 4.318613 3.888047 16 17 18 19 20 16 C 0.000000 17 H 1.102306 0.000000 18 C 2.709886 3.807111 0.000000 19 H 3.763618 4.852957 1.071406 0.000000 20 C 2.395297 3.398585 1.393957 2.145412 0.000000 21 H 3.393230 4.308591 2.175443 2.502842 1.100438 22 C 1.394908 2.169053 2.392897 3.365270 1.397906 23 H 2.172657 2.508871 3.397692 4.286396 2.174044 21 22 23 21 H 0.000000 22 C 2.172137 0.000000 23 H 2.512048 1.100590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.159791 -0.126187 0.214330 2 6 0 -1.568885 1.070626 -0.220729 3 8 0 -2.107769 2.117864 0.094879 4 6 0 -1.372171 -1.205326 -0.261625 5 8 0 -1.783384 -2.314846 0.046126 6 6 0 -0.235608 -0.702561 -1.014933 7 1 0 0.306716 -1.320518 -1.734371 8 6 0 -0.332116 0.708592 -1.035150 9 1 0 -0.056054 1.374573 -1.863217 10 6 0 2.381050 -0.894860 -0.286445 11 1 0 3.305887 -1.113026 0.319570 12 1 0 2.430854 -1.558912 -1.189476 13 6 0 2.390938 0.561148 -0.711161 14 1 0 2.237939 0.627199 -1.823060 15 1 0 3.410651 0.995088 -0.507230 16 6 0 1.406892 1.406455 0.020910 17 1 0 1.391427 2.467669 -0.276855 18 6 0 1.208450 -1.242086 0.558806 19 1 0 0.948255 -2.278870 0.631533 20 6 0 0.801262 -0.341856 1.542116 21 1 0 0.245428 -0.684213 2.428008 22 6 0 0.932208 1.024150 1.275615 23 1 0 0.514333 1.770672 1.967991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556354 0.8552505 0.6505318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4491649004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.014601 -0.002589 -0.017283 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.466804146340E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 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 8 -0.002188426 -0.002016688 -0.000093835 2 6 -0.012865750 0.018567905 0.000573505 3 8 0.000538844 0.002389347 -0.000622686 4 6 0.026490982 -0.002415000 0.001788641 5 8 0.000482499 0.000203078 -0.000526340 6 6 -0.021802411 -0.011850586 0.000011218 7 1 0.000411229 -0.000541064 -0.000159127 8 6 0.007604117 -0.007197461 -0.005237183 9 1 0.000824925 0.002876639 0.003566861 10 6 -0.001159350 0.003326100 0.000127732 11 1 -0.000150353 0.000220066 -0.000077023 12 1 0.000264180 0.000117699 -0.000154342 13 6 -0.004657185 -0.000459641 0.000614387 14 1 0.001276040 -0.002761220 0.000467494 15 1 -0.000447599 0.000526824 -0.000218873 16 6 0.002150299 -0.002709159 0.000873267 17 1 0.001257496 -0.001090978 -0.000626689 18 6 -0.010987114 -0.015311692 0.006422903 19 1 0.014715366 0.016225825 -0.002652329 20 6 0.000492960 0.002075983 -0.001757883 21 1 -0.000066673 0.000137460 -0.000023612 22 6 -0.002167124 -0.000427435 -0.002395981 23 1 -0.000016952 0.000113999 0.000099897 ------------------------------------------------------------------- Cartesian Forces: Max 0.026490982 RMS 0.006565817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022062738 RMS 0.002933817 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06866 -0.00776 0.00164 0.00267 0.00443 Eigenvalues --- 0.00641 0.00868 0.01049 0.01078 0.01161 Eigenvalues --- 0.01496 0.01688 0.01951 0.02003 0.02185 Eigenvalues --- 0.02400 0.02449 0.02711 0.02793 0.02813 Eigenvalues --- 0.02945 0.03042 0.03219 0.03325 0.03670 Eigenvalues --- 0.04085 0.04532 0.05023 0.05361 0.05721 Eigenvalues --- 0.07433 0.08188 0.08463 0.10419 0.10536 Eigenvalues --- 0.10659 0.11517 0.14457 0.15120 0.16127 Eigenvalues --- 0.19286 0.23861 0.26583 0.27841 0.28409 Eigenvalues --- 0.28817 0.31346 0.31479 0.36673 0.37126 Eigenvalues --- 0.38267 0.39500 0.41425 0.41879 0.42882 Eigenvalues --- 0.43703 0.45041 0.49201 0.55332 0.67074 Eigenvalues --- 0.75942 1.00325 1.09706 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55464 -0.53061 0.24198 -0.12562 0.12408 D97 D103 R25 A39 D104 1 -0.11919 0.11103 0.10792 0.10673 0.09836 RFO step: Lambda0=1.737309725D-04 Lambda=-8.90006479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.03840313 RMS(Int)= 0.00329231 Iteration 2 RMS(Cart)= 0.00214385 RMS(Int)= 0.00121867 Iteration 3 RMS(Cart)= 0.00003228 RMS(Int)= 0.00121851 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00121851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65290 -0.00097 0.00000 0.00418 0.00561 2.65851 R2 2.68010 -0.00485 0.00000 -0.01036 -0.00810 2.67199 R3 2.30416 -0.00240 0.00000 0.00237 0.00237 2.30653 R4 2.88079 -0.01732 0.00000 -0.06105 -0.06238 2.81841 R5 2.31045 0.00051 0.00000 -0.00581 -0.00581 2.30464 R6 2.74630 0.02197 0.00000 0.10552 0.10554 2.85184 R7 2.06454 0.00029 0.00000 -0.00606 -0.00550 2.05905 R8 2.67319 -0.00625 0.00000 -0.01624 -0.01954 2.65366 R9 4.16300 0.00163 0.00000 0.02825 0.02804 4.19103 R10 4.16842 0.00161 0.00000 0.09374 0.09519 4.26361 R11 2.07478 -0.00299 0.00000 -0.00036 0.00047 2.07524 R12 5.08214 -0.00018 0.00000 -0.13000 -0.13121 4.95092 R13 4.06463 -0.00080 0.00000 -0.09944 -0.09945 3.96518 R14 4.55991 -0.00167 0.00000 -0.06457 -0.06633 4.49358 R15 2.12976 0.00007 0.00000 -0.00047 -0.00047 2.12929 R16 2.12030 0.00004 0.00000 0.00441 0.00478 2.12508 R17 2.86619 0.00282 0.00000 0.00656 0.00789 2.87408 R18 2.80928 0.00277 0.00000 0.00286 0.00322 2.81250 R19 2.12465 -0.00113 0.00000 -0.00451 -0.00273 2.12192 R20 2.12937 0.00023 0.00000 -0.00187 -0.00187 2.12749 R21 2.81488 0.00200 0.00000 0.00685 0.00660 2.82148 R22 2.08306 0.00027 0.00000 -0.00045 -0.00045 2.08260 R23 2.63599 -0.00193 0.00000 0.00210 0.00193 2.63792 R24 2.02466 0.02206 0.00000 0.08671 0.08671 2.11137 R25 2.63420 -0.00208 0.00000 -0.00101 -0.00088 2.63332 R26 2.07953 -0.00008 0.00000 0.00015 0.00015 2.07968 R27 2.64166 0.00183 0.00000 -0.00417 -0.00423 2.63743 R28 2.07981 -0.00006 0.00000 -0.00019 -0.00019 2.07962 A1 1.88696 -0.00161 0.00000 0.00030 0.00127 1.88823 A2 2.05552 -0.00556 0.00000 -0.03242 -0.03104 2.02449 A3 1.88030 0.00971 0.00000 0.03388 0.03111 1.91141 A4 2.34733 -0.00415 0.00000 -0.00152 -0.00013 2.34719 A5 2.00341 0.00371 0.00000 0.03126 0.03156 2.03497 A6 1.92308 -0.00762 0.00000 -0.03535 -0.03597 1.88711 A7 2.35669 0.00391 0.00000 0.00406 0.00436 2.36105 A8 2.13398 -0.00017 0.00000 0.00747 0.00940 2.14338 A9 1.87461 0.00061 0.00000 -0.00028 -0.00186 1.87275 A10 1.62846 -0.00028 0.00000 -0.01348 -0.01191 1.61654 A11 2.20026 -0.00045 0.00000 -0.01143 -0.01190 2.18836 A12 1.57730 -0.00066 0.00000 0.00987 0.00937 1.58667 A13 1.87470 0.00103 0.00000 0.01354 0.01324 1.88794 A14 1.95679 0.00083 0.00000 0.01384 0.01079 1.96758 A15 1.85941 -0.00111 0.00000 0.00100 0.00449 1.86390 A16 2.05202 0.00071 0.00000 0.00237 -0.00137 2.05065 A17 2.79053 -0.00089 0.00000 0.05669 0.05576 2.84629 A18 1.89291 -0.00103 0.00000 0.03251 0.03334 1.92625 A19 2.21271 0.00086 0.00000 -0.01197 -0.01185 2.20086 A20 1.47947 0.00154 0.00000 -0.05953 -0.05991 1.41956 A21 1.83536 0.00115 0.00000 -0.01768 -0.01857 1.81678 A22 1.54100 -0.00077 0.00000 0.00192 0.00141 1.54241 A23 0.90337 0.00013 0.00000 0.01716 0.01763 0.92100 A24 1.85644 0.00034 0.00000 0.01153 0.01194 1.86838 A25 1.90821 0.00031 0.00000 -0.00771 -0.00843 1.89979 A26 1.87164 0.00009 0.00000 -0.00273 -0.00206 1.86958 A27 1.92036 0.00002 0.00000 0.01611 0.01790 1.93826 A28 1.93305 -0.00023 0.00000 -0.00915 -0.01092 1.92213 A29 1.96988 -0.00048 0.00000 -0.00750 -0.00802 1.96186 A30 1.66303 -0.00029 0.00000 -0.05356 -0.05573 1.60731 A31 1.90968 0.00005 0.00000 0.01093 0.01327 1.92295 A32 1.90171 0.00048 0.00000 0.00896 0.00942 1.91114 A33 1.98541 -0.00056 0.00000 -0.00326 -0.00467 1.98075 A34 1.85407 -0.00018 0.00000 -0.01146 -0.01241 1.84167 A35 1.94207 -0.00049 0.00000 -0.02816 -0.02922 1.91284 A36 1.86539 0.00076 0.00000 0.02333 0.02363 1.88902 A37 1.41222 0.00042 0.00000 0.03671 0.03617 1.44839 A38 1.73557 -0.00011 0.00000 0.02902 0.02773 1.76329 A39 1.67970 -0.00008 0.00000 0.01589 0.01500 1.69471 A40 1.73999 -0.00008 0.00000 -0.00948 -0.00899 1.73100 A41 1.64846 -0.00039 0.00000 -0.00101 -0.00084 1.64761 A42 2.00737 0.00009 0.00000 -0.00069 -0.00176 2.00562 A43 2.10755 0.00018 0.00000 0.00300 0.00413 2.11168 A44 2.09677 -0.00004 0.00000 -0.00437 -0.00437 2.09241 A45 1.62449 -0.00012 0.00000 -0.00621 -0.00749 1.61700 A46 1.69743 0.00087 0.00000 0.03497 0.03538 1.73281 A47 1.72570 -0.00133 0.00000 -0.02026 -0.02004 1.70566 A48 2.04449 -0.00015 0.00000 0.00512 0.00505 2.04954 A49 2.07219 0.00026 0.00000 -0.00681 -0.00657 2.06562 A50 2.10147 0.00011 0.00000 -0.00144 -0.00151 2.09996 A51 2.11123 -0.00023 0.00000 -0.00157 -0.00153 2.10970 A52 2.05921 0.00021 0.00000 0.00233 0.00217 2.06138 A53 2.09995 -0.00005 0.00000 -0.00202 -0.00195 2.09800 A54 2.06142 0.00062 0.00000 -0.00146 -0.00189 2.05953 A55 2.10502 -0.00020 0.00000 -0.00031 -0.00009 2.10493 A56 2.10286 -0.00045 0.00000 0.00154 0.00176 2.10462 D1 -3.14007 -0.00030 0.00000 -0.02805 -0.02792 3.11520 D2 0.00878 0.00015 0.00000 -0.02191 -0.02259 -0.01382 D3 -3.13726 0.00029 0.00000 0.02568 0.02549 -3.11177 D4 0.00831 0.00025 0.00000 0.03188 0.03089 0.03920 D5 -0.02291 -0.00061 0.00000 0.00375 0.00409 -0.01882 D6 2.58240 0.00031 0.00000 -0.01333 -0.01280 2.56960 D7 -2.15708 -0.00047 0.00000 0.09531 0.09918 -2.05790 D8 -1.99070 -0.00092 0.00000 0.00860 0.00766 -1.98304 D9 3.12768 -0.00006 0.00000 0.01152 0.01094 3.13862 D10 -0.55019 0.00086 0.00000 -0.00557 -0.00595 -0.55614 D11 0.99351 0.00008 0.00000 0.10308 0.10603 1.09954 D12 1.15989 -0.00037 0.00000 0.01637 0.01450 1.17440 D13 -2.78191 -0.00046 0.00000 -0.01567 -0.01429 -2.79620 D14 -0.02315 -0.00059 0.00000 -0.02903 -0.02812 -0.05127 D15 1.88631 0.00051 0.00000 -0.01946 -0.01856 1.86775 D16 0.36479 -0.00050 0.00000 -0.00775 -0.00748 0.35730 D17 3.12355 -0.00062 0.00000 -0.02111 -0.02131 3.10223 D18 -1.25018 0.00048 0.00000 -0.01154 -0.01175 -1.26193 D19 -2.08704 0.00038 0.00000 0.08265 0.08109 -2.00596 D20 1.51121 0.00027 0.00000 0.09491 0.09391 1.60512 D21 -0.44392 -0.00038 0.00000 0.07334 0.07346 -0.37046 D22 0.02729 0.00066 0.00000 0.01480 0.01422 0.04150 D23 -2.51330 -0.00022 0.00000 0.02753 0.02802 -2.48528 D24 2.87260 -0.00007 0.00000 0.04274 0.04468 2.91728 D25 2.03436 -0.00047 0.00000 0.04399 0.04534 2.07971 D26 2.76744 0.00063 0.00000 0.00625 0.00601 2.77345 D27 0.22685 -0.00025 0.00000 0.01898 0.01981 0.24666 D28 -0.67044 -0.00010 0.00000 0.03419 0.03647 -0.63396 D29 -1.50867 -0.00051 0.00000 0.03544 0.03713 -1.47154 D30 -1.70584 0.00037 0.00000 0.02489 0.02330 -1.68253 D31 2.03675 -0.00051 0.00000 0.03762 0.03711 2.07386 D32 1.13947 -0.00036 0.00000 0.05283 0.05377 1.19324 D33 0.30123 -0.00076 0.00000 0.05407 0.05443 0.35567 D34 3.01811 -0.00021 0.00000 -0.03501 -0.03413 2.98397 D35 0.96101 -0.00015 0.00000 -0.04362 -0.04260 0.91841 D36 -1.17580 -0.00017 0.00000 -0.04635 -0.04510 -1.22089 D37 0.88262 0.00002 0.00000 -0.04262 -0.04364 0.83898 D38 -1.17448 0.00008 0.00000 -0.05123 -0.05211 -1.22659 D39 2.97190 0.00006 0.00000 -0.05396 -0.05461 2.91729 D40 -1.35569 0.00051 0.00000 -0.03774 -0.03817 -1.39386 D41 2.87039 0.00057 0.00000 -0.04635 -0.04663 2.82376 D42 0.73359 0.00055 0.00000 -0.04908 -0.04913 0.68446 D43 -0.04697 0.00001 0.00000 -0.13071 -0.12976 -0.17673 D44 0.71821 -0.00006 0.00000 -0.13169 -0.13459 0.58362 D45 -1.47258 0.00033 0.00000 -0.04346 -0.04193 -1.51451 D46 0.51683 0.00043 0.00000 -0.02131 -0.02138 0.49545 D47 2.83465 0.00014 0.00000 -0.03604 -0.03143 2.80322 D48 -1.41075 0.00020 0.00000 -0.03482 -0.03150 -1.44225 D49 0.71178 0.00004 0.00000 -0.04144 -0.03794 0.67384 D50 0.85094 0.00131 0.00000 -0.04301 -0.04201 0.80892 D51 2.88872 0.00137 0.00000 -0.04179 -0.04209 2.84663 D52 -1.27194 0.00122 0.00000 -0.04841 -0.04853 -1.32046 D53 -1.37910 0.00046 0.00000 -0.02802 -0.02703 -1.40612 D54 0.65868 0.00052 0.00000 -0.02679 -0.02710 0.63159 D55 2.78121 0.00036 0.00000 -0.03342 -0.03354 2.74767 D56 -0.37952 0.00017 0.00000 0.01374 0.01381 -0.36571 D57 1.65826 0.00023 0.00000 0.01496 0.01374 1.67200 D58 -2.50240 0.00007 0.00000 0.00834 0.00730 -2.49510 D59 2.86089 0.00022 0.00000 0.08954 0.08755 2.94844 D60 -1.35733 0.00079 0.00000 0.09550 0.09424 -1.26309 D61 0.83274 0.00003 0.00000 0.09095 0.08893 0.92167 D62 2.22955 0.00020 0.00000 0.10404 0.10406 2.33360 D63 0.20932 0.00012 0.00000 0.10672 0.10619 0.31550 D64 -1.86971 -0.00082 0.00000 0.07305 0.07248 -1.79723 D65 0.19676 -0.00040 0.00000 0.08536 0.08420 0.28097 D66 -1.82347 -0.00049 0.00000 0.08804 0.08634 -1.73714 D67 2.38069 -0.00142 0.00000 0.05437 0.05263 2.43332 D68 -1.97216 0.00023 0.00000 0.09056 0.09084 -1.88132 D69 2.29079 0.00014 0.00000 0.09324 0.09297 2.38376 D70 0.21176 -0.00079 0.00000 0.05957 0.05926 0.27103 D71 -3.12306 -0.00074 0.00000 -0.08859 -0.08881 3.07132 D72 -1.38176 0.00016 0.00000 -0.05153 -0.05190 -1.43366 D73 1.38220 0.00082 0.00000 -0.06052 -0.06053 1.32168 D74 -1.10435 -0.00040 0.00000 -0.08123 -0.08150 -1.18585 D75 0.63695 0.00050 0.00000 -0.04417 -0.04459 0.59236 D76 -2.88227 0.00116 0.00000 -0.05315 -0.05322 -2.93549 D77 1.05760 -0.00090 0.00000 -0.07260 -0.07223 0.98538 D78 2.79890 0.00000 0.00000 -0.03554 -0.03531 2.76359 D79 -0.72032 0.00066 0.00000 -0.04452 -0.04395 -0.76427 D80 1.56358 -0.00087 0.00000 0.02999 0.02781 1.59139 D81 1.83312 -0.00126 0.00000 0.05816 0.05620 1.88932 D82 -2.66922 -0.00037 0.00000 0.03984 0.03880 -2.63042 D83 -2.39968 -0.00076 0.00000 0.06801 0.06719 -2.33249 D84 -0.64522 0.00018 0.00000 0.04654 0.04516 -0.60006 D85 -0.37568 -0.00022 0.00000 0.07471 0.07355 -0.30213 D86 -1.32314 0.00073 0.00000 -0.05185 -0.05203 -1.37517 D87 -3.13418 0.00084 0.00000 -0.04908 -0.04910 3.09991 D88 0.40417 0.00026 0.00000 -0.04259 -0.04277 0.36140 D89 0.84340 -0.00002 0.00000 -0.06216 -0.06069 0.78271 D90 -0.96764 0.00009 0.00000 -0.05939 -0.05776 -1.02540 D91 2.57071 -0.00049 0.00000 -0.05289 -0.05143 2.51928 D92 2.86043 -0.00005 0.00000 -0.07711 -0.07752 2.78291 D93 1.04939 0.00006 0.00000 -0.07433 -0.07459 0.97480 D94 -1.69545 -0.00053 0.00000 -0.06784 -0.06826 -1.76371 D95 1.17907 -0.00040 0.00000 0.02005 0.01973 1.19881 D96 -1.78509 -0.00020 0.00000 0.02141 0.02093 -1.76415 D97 -0.56576 -0.00010 0.00000 0.00141 0.00177 -0.56400 D98 2.75326 0.00011 0.00000 0.00276 0.00297 2.75623 D99 2.99271 -0.00075 0.00000 0.00729 0.00769 3.00041 D100 0.02855 -0.00054 0.00000 0.00864 0.00889 0.03745 D101 1.85901 0.00049 0.00000 0.01694 0.01740 1.87641 D102 -1.11188 0.00095 0.00000 0.02550 0.02599 -1.08588 D103 -2.70531 -0.00036 0.00000 -0.00364 -0.00415 -2.70946 D104 0.60699 0.00010 0.00000 0.00492 0.00444 0.61143 D105 0.04601 0.00027 0.00000 -0.01153 -0.01164 0.03437 D106 -2.92488 0.00073 0.00000 -0.00297 -0.00304 -2.92791 D107 0.04822 -0.00024 0.00000 0.01734 0.01715 0.06537 D108 3.01261 -0.00042 0.00000 0.01580 0.01575 3.02836 D109 -2.92381 0.00024 0.00000 0.02580 0.02565 -2.89816 D110 0.04057 0.00005 0.00000 0.02426 0.02425 0.06483 Item Value Threshold Converged? Maximum Force 0.022063 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.196951 0.001800 NO RMS Displacement 0.039109 0.001200 NO Predicted change in Energy=-5.584413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.514443 0.773271 -3.391228 2 6 0 -9.733623 0.071346 -3.384217 3 8 0 -9.651424 -1.142646 -3.288091 4 6 0 -8.798683 2.150007 -3.543144 5 8 0 -7.840451 2.902163 -3.601359 6 6 0 -10.297912 2.318451 -3.580797 7 1 0 -10.782448 3.202524 -3.994161 8 6 0 -10.864043 1.034854 -3.519097 9 1 0 -11.757922 0.695283 -4.059142 10 6 0 -11.786406 3.574800 -1.671709 11 1 0 -12.104732 4.005262 -0.680252 12 1 0 -11.905943 4.388867 -2.438263 13 6 0 -12.673344 2.383023 -1.997490 14 1 0 -13.026047 2.442211 -3.061886 15 1 0 -13.605969 2.425516 -1.368303 16 6 0 -12.010580 1.066006 -1.762033 17 1 0 -12.646336 0.185934 -1.951342 18 6 0 -10.352422 3.196977 -1.545151 19 1 0 -9.593361 4.006057 -1.677651 20 6 0 -10.032679 2.042038 -0.834022 21 1 0 -9.043691 1.922359 -0.366348 22 6 0 -10.908027 0.957854 -0.912742 23 1 0 -10.645236 -0.008312 -0.456076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406822 0.000000 3 O 2.230269 1.220563 0.000000 4 C 1.413957 2.284776 3.410833 0.000000 5 O 2.242900 3.412444 4.442774 1.219564 0.000000 6 C 2.367335 2.325197 3.533102 1.509131 2.525917 7 H 3.377668 3.358026 4.545135 2.290531 2.983263 8 C 2.367571 1.491438 2.503061 2.347307 3.554675 9 H 3.312454 2.223198 2.899972 3.337600 4.519565 10 C 4.638000 4.406902 5.424493 3.802471 4.443708 11 H 5.539434 5.330035 6.270606 4.750587 5.285242 12 H 5.048064 4.924915 6.033465 3.986015 4.482333 13 C 4.672287 3.988586 4.819543 4.178078 5.118472 14 H 4.821659 4.070007 4.928535 4.264692 5.233832 15 H 5.722392 4.959948 5.661783 5.283543 6.201203 16 C 3.868196 2.967383 3.573879 3.829320 4.913712 17 H 4.414835 3.248100 3.538576 4.603894 5.761682 18 C 3.558162 3.678946 4.728802 2.739019 3.259586 19 H 3.814618 4.291152 5.395000 2.748908 2.827000 20 C 3.233282 3.236751 4.038567 2.978884 3.633708 21 H 3.278780 3.606908 4.277870 3.194352 3.587909 22 C 3.450537 2.876336 3.410782 3.576252 4.518741 23 H 3.710291 3.067799 3.208533 4.195007 5.121570 6 7 8 9 10 6 C 0.000000 7 H 1.089601 0.000000 8 C 1.404254 2.220615 0.000000 9 H 2.234976 2.691102 1.098171 0.000000 10 C 2.727388 2.557401 3.273364 3.740623 0.000000 11 H 3.810918 3.657159 4.292047 4.742693 1.126773 12 H 2.859681 2.256207 3.674665 4.036301 1.124544 13 C 2.855470 2.869453 2.721473 2.817246 1.520895 14 H 2.779804 2.545771 2.619916 2.377903 2.179922 15 H 3.981185 3.933337 3.752068 3.694536 2.173411 16 C 2.794594 3.324968 2.098283 2.340509 2.520408 17 H 3.566209 4.092310 2.520930 2.343402 3.507433 18 C 2.217800 2.486484 2.972035 3.814978 1.488313 19 H 2.639389 2.725035 3.719354 4.617148 2.235053 20 C 2.773361 3.448965 2.985835 3.897642 2.475204 21 H 3.473131 4.221744 3.747154 4.744417 3.457891 22 C 3.056466 3.814375 2.607863 3.269725 2.862863 23 H 3.911309 4.779784 3.243172 3.836040 3.952053 11 12 13 14 15 11 H 0.000000 12 H 1.810324 0.000000 13 C 2.165662 2.192395 0.000000 14 H 2.994016 2.330882 1.122872 0.000000 15 H 2.285328 2.808852 1.125820 1.790199 0.000000 16 C 3.133424 3.392587 1.493061 2.148193 2.132735 17 H 4.061560 4.295337 2.197740 2.543281 2.505306 18 C 2.114702 2.152133 2.500762 3.165190 3.348432 19 H 2.702182 2.464368 3.496117 4.018091 4.323751 20 C 2.858548 3.404455 2.905691 3.752835 3.633306 21 H 3.715777 4.309174 4.005898 4.836872 4.698027 22 C 3.282203 3.885216 2.514783 3.362759 3.104909 23 H 4.276583 4.985342 3.493947 4.296926 3.939749 16 17 18 19 20 16 C 0.000000 17 H 1.102066 0.000000 18 C 2.708794 3.807021 0.000000 19 H 3.807095 4.897846 1.117291 0.000000 20 C 2.392893 3.394809 1.393494 2.182219 0.000000 21 H 3.388762 4.301909 2.174168 2.522588 1.100518 22 C 1.395928 2.167087 2.392136 3.406608 1.395667 23 H 2.173441 2.505584 3.397897 4.325950 2.173017 21 22 23 21 H 0.000000 22 C 2.169001 0.000000 23 H 2.510077 1.100490 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.150878 -0.123510 0.225087 2 6 0 -1.542241 1.066748 -0.213084 3 8 0 -2.100099 2.103204 0.109912 4 6 0 -1.394967 -1.212651 -0.266487 5 8 0 -1.809205 -2.328640 -0.001323 6 6 0 -0.208043 -0.659682 -1.016762 7 1 0 0.352675 -1.242645 -1.746817 8 6 0 -0.325002 0.739678 -1.010419 9 1 0 -0.063464 1.414581 -1.836302 10 6 0 2.395505 -0.911627 -0.244294 11 1 0 3.305785 -1.060833 0.402811 12 1 0 2.479566 -1.632871 -1.102980 13 6 0 2.374472 0.526499 -0.738736 14 1 0 2.153435 0.554481 -1.839282 15 1 0 3.399703 0.977747 -0.625827 16 6 0 1.400261 1.392088 -0.010108 17 1 0 1.394976 2.449182 -0.321676 18 6 0 1.207096 -1.242720 0.588256 19 1 0 0.932562 -2.321194 0.687578 20 6 0 0.793169 -0.320269 1.547200 21 1 0 0.219918 -0.641892 2.429856 22 6 0 0.930600 1.037695 1.255767 23 1 0 0.521205 1.800455 1.935231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576649 0.8569165 0.6515286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6741403124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000930 0.000793 0.001313 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.468324649491E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 8 -0.000813321 0.004376706 -0.001849732 2 6 0.002924872 -0.001794118 0.003155779 3 8 -0.000343192 -0.000096421 -0.000199322 4 6 -0.019214455 -0.002787377 0.001548616 5 8 -0.000988033 -0.000647478 -0.000232299 6 6 0.022488693 0.002962637 0.002238724 7 1 0.003028808 0.001470962 -0.000568455 8 6 -0.005036456 -0.001381607 -0.006394060 9 1 -0.000510927 0.002112030 0.001181174 10 6 0.000395424 0.001742236 -0.000615236 11 1 -0.000370852 0.001139397 -0.000674737 12 1 -0.001337646 -0.002338791 0.001078857 13 6 -0.002611301 0.000072009 -0.000750434 14 1 0.000681997 0.000081443 -0.000914042 15 1 0.001188774 0.000134678 0.001289154 16 6 -0.000711735 -0.002488983 0.001932888 17 1 0.000145950 -0.001441138 0.000213402 18 6 0.006249627 0.004248406 -0.001855806 19 1 -0.007356230 -0.007481067 0.000584896 20 6 0.002780484 0.001744620 -0.001255066 21 1 -0.000160234 0.000334693 0.000590969 22 6 -0.000371691 -0.000039052 0.001388450 23 1 -0.000058554 0.000076214 0.000106277 ------------------------------------------------------------------- Cartesian Forces: Max 0.022488693 RMS 0.004265753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018422568 RMS 0.001730656 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06889 -0.00432 0.00159 0.00308 0.00452 Eigenvalues --- 0.00639 0.00864 0.01049 0.01076 0.01189 Eigenvalues --- 0.01489 0.01687 0.01952 0.01991 0.02181 Eigenvalues --- 0.02387 0.02449 0.02738 0.02786 0.02808 Eigenvalues --- 0.02946 0.03108 0.03220 0.03312 0.03677 Eigenvalues --- 0.04090 0.04541 0.05015 0.05320 0.05731 Eigenvalues --- 0.07417 0.08125 0.08438 0.10393 0.10515 Eigenvalues --- 0.10647 0.11568 0.14402 0.15115 0.16185 Eigenvalues --- 0.19285 0.24309 0.27221 0.28001 0.28556 Eigenvalues --- 0.30653 0.31204 0.31486 0.36589 0.37069 Eigenvalues --- 0.38283 0.39445 0.41420 0.41868 0.42866 Eigenvalues --- 0.43698 0.45039 0.49106 0.55184 0.66881 Eigenvalues --- 0.75799 1.00358 1.09710 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55757 -0.52550 0.23891 -0.12514 0.11969 D97 D103 R25 A39 D13 1 -0.11946 0.11099 0.10855 0.10822 0.10033 RFO step: Lambda0=1.771765248D-05 Lambda=-4.40071043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06128544 RMS(Int)= 0.00807995 Iteration 2 RMS(Cart)= 0.00539336 RMS(Int)= 0.00291755 Iteration 3 RMS(Cart)= 0.00019195 RMS(Int)= 0.00291496 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00291496 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00291496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65851 -0.00142 0.00000 -0.00332 -0.00123 2.65728 R2 2.67199 -0.00274 0.00000 -0.00982 -0.00575 2.66624 R3 2.30653 0.00006 0.00000 -0.00026 -0.00026 2.30627 R4 2.81841 0.00067 0.00000 0.01179 0.00906 2.82747 R5 2.30464 -0.00116 0.00000 0.00101 0.00101 2.30565 R6 2.85184 -0.01842 0.00000 -0.02192 -0.02135 2.83050 R7 2.05905 -0.00007 0.00000 0.00280 0.00353 2.06258 R8 2.65366 0.00337 0.00000 0.01748 0.01222 2.66587 R9 4.19103 -0.00127 0.00000 -0.03438 -0.03505 4.15598 R10 4.26361 0.00007 0.00000 -0.06503 -0.06253 4.20108 R11 2.07524 -0.00062 0.00000 -0.00834 -0.00592 2.06933 R12 4.95092 -0.00006 0.00000 0.12409 0.12054 5.07147 R13 3.96518 0.00157 0.00000 0.04282 0.04144 4.00662 R14 4.49358 -0.00094 0.00000 -0.02697 -0.03061 4.46298 R15 2.12929 -0.00005 0.00000 -0.00014 -0.00014 2.12915 R16 2.12508 -0.00184 0.00000 -0.00507 -0.00465 2.12043 R17 2.87408 0.00104 0.00000 -0.00539 -0.00327 2.87081 R18 2.81250 0.00123 0.00000 -0.00610 -0.00354 2.80896 R19 2.12192 0.00106 0.00000 -0.01113 -0.00421 2.11771 R20 2.12749 -0.00026 0.00000 0.00106 0.00106 2.12855 R21 2.82148 0.00156 0.00000 -0.00132 -0.00128 2.82020 R22 2.08260 0.00103 0.00000 0.00031 0.00031 2.08292 R23 2.63792 0.00117 0.00000 -0.00121 -0.00121 2.63671 R24 2.11137 -0.01048 0.00000 -0.01455 -0.01455 2.09682 R25 2.63332 -0.00055 0.00000 -0.00034 -0.00028 2.63304 R26 2.07968 0.00007 0.00000 0.00000 0.00000 2.07967 R27 2.63743 0.00167 0.00000 0.00058 0.00063 2.63806 R28 2.07962 -0.00004 0.00000 0.00007 0.00007 2.07969 A1 1.88823 0.00021 0.00000 -0.00330 -0.00200 1.88624 A2 2.02449 0.00238 0.00000 -0.00219 0.00061 2.02510 A3 1.91141 -0.00392 0.00000 0.00628 0.00072 1.91213 A4 2.34719 0.00154 0.00000 -0.00407 -0.00129 2.34591 A5 2.03497 -0.00191 0.00000 -0.00460 -0.00434 2.03064 A6 1.88711 0.00410 0.00000 0.00861 0.00808 1.89519 A7 2.36105 -0.00219 0.00000 -0.00395 -0.00369 2.35736 A8 2.14338 -0.00018 0.00000 -0.01615 -0.01387 2.12950 A9 1.87275 0.00044 0.00000 0.00631 0.00304 1.87579 A10 1.61654 0.00012 0.00000 0.02424 0.02965 1.64620 A11 2.18836 -0.00023 0.00000 0.00360 0.00435 2.19271 A12 1.58667 0.00020 0.00000 -0.01258 -0.01418 1.57250 A13 1.88794 -0.00042 0.00000 0.00403 0.00134 1.88928 A14 1.96758 -0.00054 0.00000 -0.02370 -0.02865 1.93893 A15 1.86390 -0.00082 0.00000 -0.01716 -0.00909 1.85481 A16 2.05065 0.00060 0.00000 0.03477 0.02546 2.07611 A17 2.84629 -0.00026 0.00000 -0.08916 -0.09080 2.75549 A18 1.92625 -0.00083 0.00000 -0.06342 -0.05993 1.86632 A19 2.20086 0.00046 0.00000 0.00262 0.00265 2.20351 A20 1.41956 0.00073 0.00000 0.10267 0.10222 1.52178 A21 1.81678 0.00039 0.00000 0.02517 0.02308 1.83986 A22 1.54241 0.00009 0.00000 0.00221 0.00144 1.54386 A23 0.92100 0.00055 0.00000 -0.02095 -0.01926 0.90174 A24 1.86838 -0.00053 0.00000 -0.00827 -0.00767 1.86070 A25 1.89979 -0.00018 0.00000 0.00082 0.00094 1.90072 A26 1.86958 0.00046 0.00000 0.00157 0.00243 1.87201 A27 1.93826 0.00041 0.00000 -0.01051 -0.00851 1.92975 A28 1.92213 0.00006 0.00000 0.00507 0.00311 1.92525 A29 1.96186 -0.00024 0.00000 0.01076 0.00915 1.97101 A30 1.60731 0.00069 0.00000 0.06556 0.06135 1.66866 A31 1.92295 -0.00036 0.00000 -0.00899 -0.00426 1.91869 A32 1.91114 -0.00025 0.00000 -0.01080 -0.00889 1.90224 A33 1.98075 0.00016 0.00000 0.01008 0.00613 1.98688 A34 1.84167 0.00059 0.00000 0.00950 0.00757 1.84924 A35 1.91284 0.00022 0.00000 0.01233 0.01087 1.92371 A36 1.88902 -0.00033 0.00000 -0.01229 -0.01161 1.87741 A37 1.44839 0.00005 0.00000 -0.03794 -0.04000 1.40839 A38 1.76329 0.00000 0.00000 -0.01171 -0.01616 1.74713 A39 1.69471 -0.00091 0.00000 -0.00096 -0.00304 1.69166 A40 1.73100 0.00042 0.00000 -0.01447 -0.01295 1.71804 A41 1.64761 0.00036 0.00000 0.01282 0.01290 1.66051 A42 2.00562 0.00027 0.00000 0.01271 0.01026 2.01587 A43 2.11168 -0.00030 0.00000 -0.01360 -0.01089 2.10079 A44 2.09241 0.00007 0.00000 0.00147 0.00150 2.09390 A45 1.61700 0.00022 0.00000 0.01618 0.01379 1.63080 A46 1.73281 -0.00091 0.00000 -0.02031 -0.01914 1.71367 A47 1.70566 0.00090 0.00000 -0.00291 -0.00273 1.70293 A48 2.04954 -0.00001 0.00000 -0.00607 -0.00613 2.04341 A49 2.06562 0.00035 0.00000 0.01017 0.01083 2.07645 A50 2.09996 -0.00041 0.00000 -0.00099 -0.00131 2.09865 A51 2.10970 -0.00019 0.00000 -0.00124 -0.00083 2.10887 A52 2.06138 0.00020 0.00000 0.00210 0.00117 2.06255 A53 2.09800 0.00006 0.00000 0.00036 0.00079 2.09879 A54 2.05953 -0.00021 0.00000 0.00245 0.00144 2.06097 A55 2.10493 0.00017 0.00000 -0.00009 0.00045 2.10539 A56 2.10462 0.00002 0.00000 -0.00184 -0.00141 2.10321 D1 3.11520 0.00058 0.00000 0.00639 0.00846 3.12366 D2 -0.01382 0.00080 0.00000 0.00494 0.00495 -0.00887 D3 -3.11177 -0.00026 0.00000 -0.00612 -0.00584 -3.11761 D4 0.03920 -0.00048 0.00000 -0.01120 -0.01293 0.02627 D5 -0.01882 -0.00049 0.00000 0.00435 0.00593 -0.01289 D6 2.56960 -0.00002 0.00000 0.03299 0.03443 2.60403 D7 -2.05790 0.00028 0.00000 -0.15969 -0.14767 -2.20557 D8 -1.98304 -0.00012 0.00000 0.01444 0.01135 -1.97169 D9 3.13862 -0.00021 0.00000 0.00248 0.00148 3.14010 D10 -0.55614 0.00027 0.00000 0.03111 0.02998 -0.52616 D11 1.09954 0.00057 0.00000 -0.16157 -0.15211 0.94742 D12 1.17440 0.00017 0.00000 0.01257 0.00691 1.18130 D13 -2.79620 0.00017 0.00000 0.02686 0.02999 -2.76621 D14 -0.05127 0.00019 0.00000 0.01368 0.01663 -0.03464 D15 1.86775 -0.00014 0.00000 0.02741 0.02918 1.89692 D16 0.35730 -0.00013 0.00000 0.02038 0.02097 0.37828 D17 3.10223 -0.00011 0.00000 0.00721 0.00761 3.10985 D18 -1.26193 -0.00044 0.00000 0.02093 0.02016 -1.24177 D19 -2.00596 -0.00106 0.00000 -0.12811 -0.13195 -2.13790 D20 1.60512 -0.00124 0.00000 -0.11185 -0.11460 1.49052 D21 -0.37046 -0.00079 0.00000 -0.10831 -0.10662 -0.47709 D22 0.04150 0.00021 0.00000 -0.01091 -0.01344 0.02806 D23 -2.48528 -0.00032 0.00000 -0.05509 -0.05361 -2.53889 D24 2.91728 -0.00010 0.00000 -0.06386 -0.05908 2.85820 D25 2.07971 -0.00090 0.00000 -0.07838 -0.07455 2.00515 D26 2.77345 0.00025 0.00000 -0.03020 -0.03270 2.74074 D27 0.24666 -0.00027 0.00000 -0.07438 -0.07287 0.17379 D28 -0.63396 -0.00006 0.00000 -0.08315 -0.07834 -0.71231 D29 -1.47154 -0.00086 0.00000 -0.09767 -0.09381 -1.56535 D30 -1.68253 0.00006 0.00000 -0.04179 -0.04826 -1.73079 D31 2.07386 -0.00047 0.00000 -0.08597 -0.08842 1.98545 D32 1.19324 -0.00025 0.00000 -0.09474 -0.09390 1.09934 D33 0.35567 -0.00105 0.00000 -0.10926 -0.10936 0.24630 D34 2.98397 0.00015 0.00000 0.07168 0.07248 3.05645 D35 0.91841 0.00024 0.00000 0.07734 0.07867 0.99708 D36 -1.22089 0.00066 0.00000 0.08459 0.08567 -1.13522 D37 0.83898 0.00031 0.00000 0.08751 0.08604 0.92501 D38 -1.22659 0.00040 0.00000 0.09317 0.09223 -1.13436 D39 2.91729 0.00082 0.00000 0.10041 0.09923 3.01653 D40 -1.39386 0.00059 0.00000 0.08787 0.08696 -1.30690 D41 2.82376 0.00069 0.00000 0.09353 0.09315 2.91691 D42 0.68446 0.00110 0.00000 0.10077 0.10015 0.78461 D43 -0.17673 0.00096 0.00000 0.17533 0.17570 -0.00103 D44 0.58362 -0.00044 0.00000 0.24353 0.23401 0.81763 D45 -1.51451 0.00047 0.00000 0.08306 0.08707 -1.42744 D46 0.49545 0.00005 0.00000 0.03478 0.03564 0.53108 D47 2.80322 -0.00010 0.00000 0.05096 0.06216 2.86538 D48 -1.44225 0.00005 0.00000 0.06070 0.06925 -1.37301 D49 0.67384 0.00028 0.00000 0.06252 0.07130 0.74513 D50 0.80892 0.00100 0.00000 0.08575 0.08743 0.89635 D51 2.84663 0.00116 0.00000 0.09550 0.09451 2.94115 D52 -1.32046 0.00139 0.00000 0.09731 0.09656 -1.22390 D53 -1.40612 0.00044 0.00000 0.07853 0.08040 -1.32572 D54 0.63159 0.00059 0.00000 0.08827 0.08749 0.71908 D55 2.74767 0.00083 0.00000 0.09008 0.08954 2.83722 D56 -0.36571 0.00003 0.00000 -0.02099 -0.02199 -0.38770 D57 1.67200 0.00018 0.00000 -0.01124 -0.01490 1.65709 D58 -2.49510 0.00042 0.00000 -0.00943 -0.01286 -2.50795 D59 2.94844 -0.00073 0.00000 -0.10798 -0.10942 2.83903 D60 -1.26309 -0.00104 0.00000 -0.11789 -0.11755 -1.38064 D61 0.92167 -0.00102 0.00000 -0.10787 -0.10962 0.81206 D62 2.33360 -0.00047 0.00000 -0.12779 -0.12722 2.20639 D63 0.31550 -0.00083 0.00000 -0.12791 -0.12884 0.18666 D64 -1.79723 -0.00034 0.00000 -0.11117 -0.11172 -1.90896 D65 0.28097 0.00005 0.00000 -0.11203 -0.11351 0.16746 D66 -1.73714 -0.00032 0.00000 -0.11215 -0.11514 -1.85227 D67 2.43332 0.00018 0.00000 -0.09541 -0.09802 2.33530 D68 -1.88132 -0.00016 0.00000 -0.11871 -0.11790 -1.99922 D69 2.38376 -0.00052 0.00000 -0.11883 -0.11953 2.26423 D70 0.27103 -0.00003 0.00000 -0.10209 -0.10240 0.16862 D71 3.07132 0.00098 0.00000 0.08815 0.08762 -3.12424 D72 -1.43366 0.00006 0.00000 0.07283 0.07231 -1.36135 D73 1.32168 -0.00022 0.00000 0.08100 0.08128 1.40296 D74 -1.18585 0.00065 0.00000 0.08186 0.08150 -1.10435 D75 0.59236 -0.00027 0.00000 0.06655 0.06618 0.65854 D76 -2.93549 -0.00056 0.00000 0.07472 0.07516 -2.86033 D77 0.98538 0.00104 0.00000 0.07979 0.07942 1.06480 D78 2.76359 0.00013 0.00000 0.06448 0.06411 2.82769 D79 -0.76427 -0.00016 0.00000 0.07264 0.07308 -0.69118 D80 1.59139 -0.00018 0.00000 -0.02859 -0.03272 1.55868 D81 1.88932 -0.00033 0.00000 -0.07636 -0.08320 1.80612 D82 -2.63042 -0.00033 0.00000 -0.04059 -0.04114 -2.67157 D83 -2.33249 -0.00047 0.00000 -0.08835 -0.09163 -2.42412 D84 -0.60006 -0.00029 0.00000 -0.04386 -0.04529 -0.64535 D85 -0.30213 -0.00044 0.00000 -0.09163 -0.09577 -0.39790 D86 -1.37517 0.00010 0.00000 0.06833 0.06849 -1.30668 D87 3.09991 0.00002 0.00000 0.08209 0.08226 -3.10101 D88 0.36140 -0.00012 0.00000 0.07988 0.07940 0.44080 D89 0.78271 -0.00009 0.00000 0.07319 0.07574 0.85846 D90 -1.02540 -0.00017 0.00000 0.08694 0.08952 -0.93588 D91 2.51928 -0.00031 0.00000 0.08474 0.08665 2.60593 D92 2.78291 0.00054 0.00000 0.08425 0.08405 2.86695 D93 0.97480 0.00047 0.00000 0.09801 0.09782 1.07262 D94 -1.76371 0.00032 0.00000 0.09580 0.09496 -1.66875 D95 1.19881 -0.00086 0.00000 -0.00926 -0.01081 1.18799 D96 -1.76415 -0.00075 0.00000 -0.01233 -0.01378 -1.77793 D97 -0.56400 0.00005 0.00000 -0.01351 -0.01304 -0.57704 D98 2.75623 0.00017 0.00000 -0.01658 -0.01601 2.74023 D99 3.00041 -0.00014 0.00000 -0.01812 -0.01783 2.98257 D100 0.03745 -0.00002 0.00000 -0.02118 -0.02079 0.01665 D101 1.87641 -0.00030 0.00000 -0.01674 -0.01549 1.86092 D102 -1.08588 -0.00071 0.00000 -0.02445 -0.02284 -1.10872 D103 -2.70946 0.00054 0.00000 0.00240 0.00121 -2.70825 D104 0.61143 0.00012 0.00000 -0.00531 -0.00614 0.60530 D105 0.03437 0.00034 0.00000 0.00976 0.00951 0.04388 D106 -2.92791 -0.00008 0.00000 0.00205 0.00216 -2.92576 D107 0.06537 0.00010 0.00000 -0.02195 -0.02231 0.04306 D108 3.02836 0.00001 0.00000 -0.01869 -0.01915 3.00921 D109 -2.89816 -0.00028 0.00000 -0.02943 -0.02944 -2.92761 D110 0.06483 -0.00038 0.00000 -0.02618 -0.02629 0.03854 Item Value Threshold Converged? Maximum Force 0.018423 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.259034 0.001800 NO RMS Displacement 0.062309 0.001200 NO Predicted change in Energy=-3.600751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.536048 0.716566 -3.375301 2 6 0 -9.783664 0.069508 -3.421034 3 8 0 -9.757856 -1.148836 -3.354627 4 6 0 -8.758814 2.105252 -3.487547 5 8 0 -7.765970 2.814396 -3.490944 6 6 0 -10.234557 2.346598 -3.573822 7 1 0 -10.647047 3.262493 -4.000783 8 6 0 -10.871307 1.087859 -3.557827 9 1 0 -11.785623 0.817812 -4.096544 10 6 0 -11.815900 3.561309 -1.713149 11 1 0 -12.142348 4.066899 -0.760647 12 1 0 -11.950494 4.311330 -2.536814 13 6 0 -12.694097 2.344634 -1.950499 14 1 0 -13.143502 2.392034 -2.975989 15 1 0 -13.560486 2.372015 -1.231228 16 6 0 -11.988291 1.044128 -1.756235 17 1 0 -12.589220 0.142946 -1.960370 18 6 0 -10.378199 3.216650 -1.559106 19 1 0 -9.644845 4.039069 -1.689521 20 6 0 -10.031237 2.074337 -0.840671 21 1 0 -9.045153 1.988446 -0.359635 22 6 0 -10.874045 0.964307 -0.920226 23 1 0 -10.577016 0.004093 -0.471984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406173 0.000000 3 O 2.230015 1.220426 0.000000 4 C 1.410912 2.280130 3.406588 0.000000 5 O 2.237696 3.407402 4.437725 1.220097 0.000000 6 C 2.362488 2.326325 3.534594 1.497835 2.513887 7 H 3.365900 3.358078 4.546207 2.273332 2.959954 8 C 2.371626 1.496235 2.506765 2.345774 3.553663 9 H 3.330192 2.241453 2.920613 3.345138 4.528875 10 C 4.648951 4.386289 5.395875 3.822874 4.485573 11 H 5.573737 5.349783 6.294317 4.767845 5.308104 12 H 5.028303 4.844589 5.940530 3.994683 4.545483 13 C 4.687221 3.976090 4.774665 4.231580 5.184601 14 H 4.918869 4.108613 4.913626 4.423734 5.418617 15 H 5.708111 4.935704 5.600465 5.312079 6.235257 16 C 3.827095 2.929475 3.512662 3.814832 4.896025 17 H 4.331197 3.163870 3.410172 4.566718 5.722153 18 C 3.597569 3.704693 4.760902 2.752544 3.273767 19 H 3.887198 4.332992 5.449744 2.785246 2.876651 20 C 3.240907 3.277026 4.096774 2.936999 3.564136 21 H 3.312266 3.687802 4.395505 3.143162 3.481896 22 C 3.399264 2.871173 3.411387 3.516688 4.437517 23 H 3.619726 3.054600 3.210903 4.100530 4.991383 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 C 1.410720 2.230590 0.000000 9 H 2.239694 2.698516 1.095041 0.000000 10 C 2.727320 2.586268 3.226925 3.634318 0.000000 11 H 3.809601 3.658070 4.279537 4.670335 1.126698 12 H 2.807133 2.223115 3.549348 3.829440 1.122083 13 C 2.946951 3.039169 2.735973 2.786040 1.519165 14 H 2.970089 2.835523 2.683705 2.361705 2.173591 15 H 4.068193 4.117222 3.780714 3.711566 2.165698 16 C 2.841767 3.429005 2.120212 2.359945 2.523445 17 H 3.606071 4.203200 2.529022 2.380010 3.513452 18 C 2.199251 2.456861 2.961383 3.764818 1.486440 19 H 2.600540 2.636173 3.701947 4.555566 2.223127 20 C 2.754193 3.431799 3.010281 3.906076 2.481396 21 H 3.445861 4.176987 3.791349 4.779649 3.461638 22 C 3.059616 3.850067 2.640494 3.307783 2.874063 23 H 3.902052 4.803592 3.283837 3.906444 3.965995 11 12 13 14 15 11 H 0.000000 12 H 1.803143 0.000000 13 C 2.164803 2.182797 0.000000 14 H 2.952156 2.302138 1.120644 0.000000 15 H 2.259467 2.838586 1.126379 1.794009 0.000000 16 C 3.186232 3.359366 1.492386 2.153871 2.123844 17 H 4.127522 4.256252 2.204207 2.529250 2.538456 18 C 2.114871 2.150895 2.505391 3.214724 3.308755 19 H 2.664789 2.471446 3.498165 4.075331 4.280344 20 C 2.904048 3.400674 2.897516 3.787705 3.563249 21 H 3.751452 4.310093 3.996562 4.879001 4.614654 22 C 3.355613 3.869711 2.505864 3.378609 3.048824 23 H 4.363483 4.970136 3.485136 4.308034 3.883890 16 17 18 19 20 16 C 0.000000 17 H 1.102232 0.000000 18 C 2.711293 3.807529 0.000000 19 H 3.803401 4.891060 1.109589 0.000000 20 C 2.393668 3.395184 1.393345 2.174860 0.000000 21 H 3.391797 4.304490 2.173529 2.516602 1.100516 22 C 1.395287 2.167569 2.393132 3.399546 1.396002 23 H 2.173171 2.506698 3.397335 4.316523 2.172491 21 22 23 21 H 0.000000 22 C 2.169786 0.000000 23 H 2.509359 1.100526 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.151816 -0.089095 0.221657 2 6 0 -1.523392 1.086836 -0.225099 3 8 0 -2.059005 2.135433 0.095841 4 6 0 -1.412920 -1.190350 -0.259947 5 8 0 -1.844698 -2.296475 0.020571 6 6 0 -0.232252 -0.675491 -1.024442 7 1 0 0.286707 -1.284570 -1.766742 8 6 0 -0.310260 0.733069 -1.026273 9 1 0 0.000556 1.397755 -1.839107 10 6 0 2.396620 -0.878514 -0.327240 11 1 0 3.325653 -1.119718 0.262817 12 1 0 2.441666 -1.495990 -1.263063 13 6 0 2.398568 0.602719 -0.664594 14 1 0 2.268665 0.743243 -1.768778 15 1 0 3.408406 1.034328 -0.414257 16 6 0 1.374106 1.392270 0.079922 17 1 0 1.324623 2.463864 -0.173362 18 6 0 1.230592 -1.282188 0.501571 19 1 0 0.984801 -2.363698 0.534900 20 6 0 0.798600 -0.432668 1.517991 21 1 0 0.245995 -0.825694 2.384763 22 6 0 0.897246 0.944585 1.312402 23 1 0 0.455641 1.649961 2.032532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594353 0.8575741 0.6511516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6714247802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014830 0.001014 0.002636 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495414248501E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9989 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 8 -0.000589599 0.002135022 -0.000890913 2 6 -0.001875880 -0.000469664 0.001485018 3 8 -0.000426570 -0.000427806 -0.000222105 4 6 -0.011086799 -0.000637346 -0.000207482 5 8 -0.000274701 0.000099885 -0.000111761 6 6 0.009439304 -0.001386420 0.002523942 7 1 0.001959901 0.000073788 -0.000208092 8 6 0.003160201 0.002456808 -0.002121085 9 1 -0.000318733 0.001208398 0.000612124 10 6 -0.000141168 0.002138037 0.000517234 11 1 -0.000117522 0.000773504 -0.000153765 12 1 -0.000662221 -0.000500454 -0.000136353 13 6 -0.002757598 -0.001558469 0.000652672 14 1 0.000351146 -0.000796526 -0.001834156 15 1 0.000268097 -0.000120548 0.000426273 16 6 0.000192708 -0.001136008 -0.000090922 17 1 0.000049626 -0.000691385 0.000299939 18 6 0.004748944 0.001696979 -0.002063396 19 1 -0.003544060 -0.003697091 0.000566476 20 6 0.001522128 0.000668394 -0.000243056 21 1 -0.000015697 0.000169703 0.000245689 22 6 0.000132500 -0.000029020 0.000854193 23 1 -0.000014006 0.000030219 0.000099525 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086799 RMS 0.002226756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010621599 RMS 0.000979356 Search for a saddle point. Step number 16 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06852 -0.00168 0.00153 0.00341 0.00430 Eigenvalues --- 0.00630 0.00858 0.01047 0.01070 0.01221 Eigenvalues --- 0.01511 0.01692 0.01982 0.02021 0.02193 Eigenvalues --- 0.02393 0.02453 0.02764 0.02796 0.02808 Eigenvalues --- 0.02947 0.03159 0.03229 0.03333 0.03635 Eigenvalues --- 0.04085 0.04544 0.05052 0.05374 0.05745 Eigenvalues --- 0.07437 0.08250 0.08512 0.10443 0.10558 Eigenvalues --- 0.10664 0.11651 0.14550 0.15151 0.16283 Eigenvalues --- 0.19297 0.24726 0.27728 0.28015 0.28545 Eigenvalues --- 0.31280 0.31555 0.32918 0.36675 0.37102 Eigenvalues --- 0.38334 0.39571 0.41434 0.41885 0.42881 Eigenvalues --- 0.43737 0.45141 0.49329 0.55405 0.67171 Eigenvalues --- 0.76046 1.00383 1.09717 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55369 -0.53474 0.23849 -0.12490 0.12122 D97 D103 R25 A39 D104 1 -0.11926 0.11433 0.10603 0.10586 0.10088 RFO step: Lambda0=4.314005321D-06 Lambda=-3.45549437D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02806195 RMS(Int)= 0.00094335 Iteration 2 RMS(Cart)= 0.00075000 RMS(Int)= 0.00040074 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00040074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65728 -0.00103 0.00000 0.00366 0.00372 2.66100 R2 2.66624 -0.00152 0.00000 -0.00133 -0.00109 2.66515 R3 2.30627 0.00041 0.00000 0.00061 0.00061 2.30688 R4 2.82747 -0.00234 0.00000 -0.01681 -0.01703 2.81045 R5 2.30565 -0.00017 0.00000 0.00159 0.00159 2.30724 R6 2.83050 -0.01062 0.00000 -0.02537 -0.02526 2.80523 R7 2.06258 -0.00042 0.00000 -0.00089 -0.00087 2.06171 R8 2.66587 -0.00052 0.00000 -0.02076 -0.02102 2.64486 R9 4.15598 -0.00109 0.00000 -0.03326 -0.03349 4.12249 R10 4.20108 0.00038 0.00000 0.12700 0.12705 4.32812 R11 2.06933 -0.00030 0.00000 -0.00059 -0.00051 2.06881 R12 5.07147 -0.00015 0.00000 -0.12442 -0.12477 4.94670 R13 4.00662 0.00049 0.00000 0.03281 0.03251 4.03914 R14 4.46298 -0.00070 0.00000 -0.19677 -0.19733 4.26564 R15 2.12915 0.00025 0.00000 -0.00027 -0.00027 2.12888 R16 2.12043 -0.00016 0.00000 0.00018 0.00019 2.12062 R17 2.87081 0.00170 0.00000 0.00191 0.00206 2.87287 R18 2.80896 0.00157 0.00000 -0.00011 0.00074 2.80970 R19 2.11771 0.00084 0.00000 -0.00231 -0.00111 2.11660 R20 2.12855 0.00006 0.00000 -0.00185 -0.00185 2.12670 R21 2.82020 0.00066 0.00000 -0.00267 -0.00239 2.81781 R22 2.08292 0.00048 0.00000 0.00103 0.00103 2.08395 R23 2.63671 0.00118 0.00000 0.00167 0.00161 2.63832 R24 2.09682 -0.00515 0.00000 -0.01603 -0.01603 2.08079 R25 2.63304 0.00009 0.00000 0.00418 0.00422 2.63726 R26 2.07967 0.00008 0.00000 -0.00012 -0.00012 2.07956 R27 2.63806 0.00099 0.00000 -0.00078 -0.00081 2.63725 R28 2.07969 0.00001 0.00000 -0.00013 -0.00013 2.07956 A1 1.88624 -0.00043 0.00000 -0.00494 -0.00492 1.88131 A2 2.02510 0.00148 0.00000 0.00241 0.00262 2.02773 A3 1.91213 -0.00192 0.00000 -0.00731 -0.00776 1.90437 A4 2.34591 0.00043 0.00000 0.00482 0.00502 2.35093 A5 2.03064 -0.00059 0.00000 -0.00116 -0.00119 2.02945 A6 1.89519 0.00175 0.00000 0.00178 0.00182 1.89701 A7 2.35736 -0.00116 0.00000 -0.00061 -0.00063 2.35672 A8 2.12950 -0.00040 0.00000 -0.01856 -0.01889 2.11061 A9 1.87579 0.00040 0.00000 0.00163 0.00113 1.87692 A10 1.64620 -0.00051 0.00000 0.01261 0.01366 1.65986 A11 2.19271 -0.00003 0.00000 0.00469 0.00509 2.19780 A12 1.57250 0.00013 0.00000 0.00119 0.00092 1.57341 A13 1.88928 0.00035 0.00000 0.01266 0.01190 1.90118 A14 1.93893 0.00006 0.00000 -0.03368 -0.03399 1.90494 A15 1.85481 0.00019 0.00000 0.00819 0.00891 1.86373 A16 2.07611 0.00007 0.00000 0.01836 0.01678 2.09289 A17 2.75549 -0.00074 0.00000 -0.04335 -0.04383 2.71166 A18 1.86632 -0.00105 0.00000 -0.04830 -0.04746 1.81886 A19 2.20351 0.00002 0.00000 -0.00292 -0.00313 2.20038 A20 1.52178 0.00040 0.00000 0.03141 0.03178 1.55356 A21 1.83986 0.00024 0.00000 0.00301 0.00249 1.84235 A22 1.54386 0.00021 0.00000 0.00023 0.00039 1.54425 A23 0.90174 0.00038 0.00000 0.01232 0.01222 0.91396 A24 1.86070 -0.00021 0.00000 -0.00686 -0.00676 1.85394 A25 1.90072 0.00025 0.00000 -0.00028 -0.00013 1.90059 A26 1.87201 0.00029 0.00000 0.00623 0.00616 1.87816 A27 1.92975 0.00013 0.00000 0.01319 0.01270 1.94246 A28 1.92525 0.00005 0.00000 -0.00571 -0.00526 1.91999 A29 1.97101 -0.00048 0.00000 -0.00681 -0.00688 1.96413 A30 1.66866 -0.00011 0.00000 -0.01745 -0.01781 1.65085 A31 1.91869 -0.00058 0.00000 -0.00491 -0.00471 1.91398 A32 1.90224 0.00018 0.00000 0.00296 0.00321 1.90546 A33 1.98688 0.00000 0.00000 0.00264 0.00215 1.98902 A34 1.84924 0.00036 0.00000 0.00577 0.00553 1.85477 A35 1.92371 0.00019 0.00000 -0.01438 -0.01417 1.90955 A36 1.87741 -0.00011 0.00000 0.00875 0.00869 1.88610 A37 1.40839 -0.00003 0.00000 0.04009 0.03987 1.44827 A38 1.74713 -0.00005 0.00000 0.05267 0.05288 1.80000 A39 1.69166 -0.00038 0.00000 -0.02677 -0.02690 1.66476 A40 1.71804 0.00035 0.00000 0.00789 0.00829 1.72633 A41 1.66051 -0.00002 0.00000 0.01300 0.01275 1.67326 A42 2.01587 -0.00011 0.00000 0.00553 0.00522 2.02109 A43 2.10079 0.00008 0.00000 0.00119 0.00161 2.10240 A44 2.09390 0.00004 0.00000 -0.00461 -0.00471 2.08920 A45 1.63080 0.00004 0.00000 0.02311 0.02274 1.65353 A46 1.71367 -0.00014 0.00000 0.00388 0.00406 1.71773 A47 1.70293 0.00023 0.00000 -0.00157 -0.00148 1.70146 A48 2.04341 -0.00018 0.00000 -0.00416 -0.00416 2.03925 A49 2.07645 0.00035 0.00000 -0.00256 -0.00269 2.07376 A50 2.09865 -0.00022 0.00000 -0.00277 -0.00294 2.09571 A51 2.10887 -0.00006 0.00000 -0.00037 -0.00038 2.10850 A52 2.06255 -0.00005 0.00000 -0.00236 -0.00237 2.06018 A53 2.09879 0.00011 0.00000 0.00303 0.00301 2.10181 A54 2.06097 -0.00006 0.00000 -0.00016 -0.00028 2.06069 A55 2.10539 0.00010 0.00000 0.00087 0.00095 2.10633 A56 2.10321 -0.00007 0.00000 -0.00088 -0.00085 2.10236 D1 3.12366 -0.00005 0.00000 -0.01551 -0.01498 3.10867 D2 -0.00887 0.00033 0.00000 -0.00774 -0.00753 -0.01640 D3 -3.11761 -0.00008 0.00000 0.02010 0.01988 -3.09773 D4 0.02627 -0.00002 0.00000 0.01585 0.01550 0.04177 D5 -0.01289 -0.00043 0.00000 -0.00377 -0.00368 -0.01657 D6 2.60403 0.00001 0.00000 0.03206 0.03255 2.63658 D7 -2.20557 -0.00082 0.00000 -0.04505 -0.04365 -2.24922 D8 -1.97169 -0.00033 0.00000 0.01038 0.01026 -1.96143 D9 3.14010 0.00004 0.00000 0.00604 0.00577 -3.13732 D10 -0.52616 0.00048 0.00000 0.04187 0.04200 -0.48416 D11 0.94742 -0.00034 0.00000 -0.03524 -0.03420 0.91323 D12 1.18130 0.00014 0.00000 0.02019 0.01971 1.20101 D13 -2.76621 -0.00020 0.00000 0.00740 0.00735 -2.75886 D14 -0.03464 -0.00026 0.00000 -0.01841 -0.01802 -0.05266 D15 1.89692 0.00001 0.00000 0.00003 0.00001 1.89693 D16 0.37828 -0.00012 0.00000 0.00201 0.00179 0.38007 D17 3.10985 -0.00018 0.00000 -0.02380 -0.02358 3.08627 D18 -1.24177 0.00009 0.00000 -0.00536 -0.00555 -1.24732 D19 -2.13790 -0.00002 0.00000 -0.04757 -0.04736 -2.18526 D20 1.49052 -0.00002 0.00000 -0.01463 -0.01449 1.47603 D21 -0.47709 -0.00057 0.00000 -0.03301 -0.03193 -0.50901 D22 0.02806 0.00043 0.00000 0.01323 0.01300 0.04107 D23 -2.53889 -0.00009 0.00000 -0.03482 -0.03433 -2.57321 D24 2.85820 -0.00006 0.00000 -0.01107 -0.01063 2.84757 D25 2.00515 -0.00056 0.00000 -0.03632 -0.03553 1.96963 D26 2.74074 0.00026 0.00000 -0.02077 -0.02124 2.71950 D27 0.17379 -0.00025 0.00000 -0.06882 -0.06857 0.10522 D28 -0.71231 -0.00023 0.00000 -0.04508 -0.04487 -0.75718 D29 -1.56535 -0.00073 0.00000 -0.07032 -0.06977 -1.63512 D30 -1.73079 0.00071 0.00000 -0.00639 -0.00746 -1.73825 D31 1.98545 0.00020 0.00000 -0.05444 -0.05479 1.93066 D32 1.09934 0.00022 0.00000 -0.03070 -0.03109 1.06826 D33 0.24630 -0.00028 0.00000 -0.05594 -0.05599 0.19031 D34 3.05645 -0.00027 0.00000 0.03950 0.03968 3.09613 D35 0.99708 -0.00007 0.00000 0.03869 0.03867 1.03575 D36 -1.13522 0.00013 0.00000 0.04100 0.04110 -1.09412 D37 0.92501 0.00015 0.00000 0.05741 0.05785 0.98286 D38 -1.13436 0.00034 0.00000 0.05659 0.05684 -1.07752 D39 3.01653 0.00054 0.00000 0.05891 0.05927 3.07579 D40 -1.30690 0.00003 0.00000 0.04855 0.04874 -1.25816 D41 2.91691 0.00023 0.00000 0.04774 0.04773 2.96464 D42 0.78461 0.00043 0.00000 0.05005 0.05016 0.83477 D43 -0.00103 0.00053 0.00000 0.04404 0.04340 0.04237 D44 0.81763 0.00043 0.00000 0.06196 0.06053 0.87816 D45 -1.42744 -0.00001 0.00000 0.02002 0.02022 -1.40722 D46 0.53108 -0.00018 0.00000 -0.00807 -0.00775 0.52333 D47 2.86538 0.00048 0.00000 0.04121 0.04258 2.90796 D48 -1.37301 0.00036 0.00000 0.04247 0.04352 -1.32949 D49 0.74513 0.00046 0.00000 0.04224 0.04339 0.78852 D50 0.89635 0.00060 0.00000 0.05125 0.05132 0.94766 D51 2.94115 0.00048 0.00000 0.05251 0.05225 2.99339 D52 -1.22390 0.00059 0.00000 0.05229 0.05212 -1.17178 D53 -1.32572 0.00048 0.00000 0.05373 0.05404 -1.27168 D54 0.71908 0.00035 0.00000 0.05498 0.05497 0.77405 D55 2.83722 0.00046 0.00000 0.05476 0.05485 2.89206 D56 -0.38770 0.00008 0.00000 0.00431 0.00413 -0.38357 D57 1.65709 -0.00004 0.00000 0.00557 0.00506 1.66216 D58 -2.50795 0.00006 0.00000 0.00534 0.00494 -2.50302 D59 2.83903 -0.00041 0.00000 -0.02197 -0.02187 2.81716 D60 -1.38064 -0.00016 0.00000 -0.01921 -0.01917 -1.39981 D61 0.81206 -0.00066 0.00000 -0.02259 -0.02271 0.78934 D62 2.20639 -0.00010 0.00000 0.04549 0.04537 2.25176 D63 0.18666 -0.00032 0.00000 0.03961 0.03954 0.22619 D64 -1.90896 -0.00030 0.00000 0.02463 0.02470 -1.88426 D65 0.16746 -0.00008 0.00000 0.04640 0.04635 0.21381 D66 -1.85227 -0.00029 0.00000 0.04052 0.04051 -1.81176 D67 2.33530 -0.00028 0.00000 0.02555 0.02567 2.36098 D68 -1.99922 0.00012 0.00000 0.04884 0.04869 -1.95053 D69 2.26423 -0.00009 0.00000 0.04296 0.04285 2.30708 D70 0.16862 -0.00008 0.00000 0.02799 0.02801 0.19663 D71 -3.12424 0.00033 0.00000 -0.01484 -0.01489 -3.13914 D72 -1.36135 0.00017 0.00000 0.00120 0.00112 -1.36023 D73 1.40296 -0.00001 0.00000 -0.02588 -0.02580 1.37716 D74 -1.10435 0.00027 0.00000 -0.02248 -0.02224 -1.12659 D75 0.65854 0.00011 0.00000 -0.00644 -0.00623 0.65231 D76 -2.86033 -0.00007 0.00000 -0.03352 -0.03315 -2.89348 D77 1.06480 0.00012 0.00000 -0.01455 -0.01466 1.05014 D78 2.82769 -0.00004 0.00000 0.00149 0.00135 2.82904 D79 -0.69118 -0.00022 0.00000 -0.02560 -0.02557 -0.71675 D80 1.55868 -0.00025 0.00000 -0.01039 -0.01064 1.54804 D81 1.80612 -0.00033 0.00000 -0.01109 -0.01164 1.79448 D82 -2.67157 -0.00013 0.00000 -0.00618 -0.00617 -2.67774 D83 -2.42412 -0.00021 0.00000 -0.00688 -0.00718 -2.43130 D84 -0.64535 0.00004 0.00000 0.00012 -0.00004 -0.64539 D85 -0.39790 -0.00004 0.00000 -0.00058 -0.00105 -0.39895 D86 -1.30668 0.00033 0.00000 -0.01845 -0.01815 -1.32483 D87 -3.10101 0.00015 0.00000 -0.01484 -0.01477 -3.11578 D88 0.44080 0.00009 0.00000 -0.01934 -0.01933 0.42147 D89 0.85846 -0.00029 0.00000 -0.03423 -0.03370 0.82475 D90 -0.93588 -0.00046 0.00000 -0.03061 -0.03032 -0.96620 D91 2.60593 -0.00052 0.00000 -0.03512 -0.03488 2.57105 D92 2.86695 0.00017 0.00000 -0.03003 -0.02980 2.83715 D93 1.07262 0.00000 0.00000 -0.02641 -0.02642 1.04620 D94 -1.66875 -0.00006 0.00000 -0.03092 -0.03098 -1.69974 D95 1.18799 -0.00067 0.00000 -0.01933 -0.01967 1.16832 D96 -1.77793 -0.00044 0.00000 -0.01817 -0.01841 -1.79634 D97 -0.57704 -0.00023 0.00000 0.00395 0.00385 -0.57319 D98 2.74023 -0.00001 0.00000 0.00511 0.00511 2.74533 D99 2.98257 -0.00026 0.00000 -0.00313 -0.00322 2.97935 D100 0.01665 -0.00004 0.00000 -0.00197 -0.00196 0.01469 D101 1.86092 0.00001 0.00000 -0.01236 -0.01213 1.84879 D102 -1.10872 -0.00001 0.00000 -0.01459 -0.01418 -1.12290 D103 -2.70825 0.00026 0.00000 0.01306 0.01287 -2.69538 D104 0.60530 0.00024 0.00000 0.01082 0.01082 0.61612 D105 0.04388 0.00009 0.00000 -0.01520 -0.01520 0.02868 D106 -2.92576 0.00006 0.00000 -0.01744 -0.01725 -2.94301 D107 0.04306 0.00005 0.00000 0.00131 0.00121 0.04428 D108 3.00921 -0.00015 0.00000 0.00034 0.00014 3.00935 D109 -2.92761 0.00004 0.00000 -0.00057 -0.00049 -2.92810 D110 0.03854 -0.00016 0.00000 -0.00154 -0.00156 0.03698 Item Value Threshold Converged? Maximum Force 0.010622 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.143039 0.001800 NO RMS Displacement 0.028232 0.001200 NO Predicted change in Energy=-1.457848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.565056 0.689968 -3.350032 2 6 0 -9.827595 0.071212 -3.427512 3 8 0 -9.833549 -1.148523 -3.378122 4 6 0 -8.759426 2.081929 -3.467151 5 8 0 -7.751114 2.770406 -3.467364 6 6 0 -10.215668 2.352174 -3.566982 7 1 0 -10.585043 3.278703 -4.009030 8 6 0 -10.874018 1.117138 -3.578768 9 1 0 -11.803192 0.887013 -4.109990 10 6 0 -11.831706 3.554539 -1.709944 11 1 0 -12.160568 4.044392 -0.750248 12 1 0 -11.978527 4.318837 -2.518393 13 6 0 -12.688673 2.322522 -1.952686 14 1 0 -13.105971 2.352431 -2.991674 15 1 0 -13.572990 2.344445 -1.256965 16 6 0 -11.968631 1.033427 -1.744818 17 1 0 -12.555088 0.119605 -1.937466 18 6 0 -10.387647 3.226842 -1.575890 19 1 0 -9.675594 4.057136 -1.702501 20 6 0 -10.019543 2.094737 -0.847552 21 1 0 -9.029965 2.028473 -0.370747 22 6 0 -10.849023 0.974325 -0.912837 23 1 0 -10.537138 0.022115 -0.457831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408143 0.000000 3 O 2.233811 1.220749 0.000000 4 C 1.410337 2.277178 3.405508 0.000000 5 O 2.237072 3.405732 4.438750 1.220940 0.000000 6 C 2.352555 2.317938 3.526551 1.484466 2.501773 7 H 3.349055 3.346623 4.534657 2.249173 2.929662 8 C 2.359258 1.487226 2.501211 2.326968 3.535284 9 H 3.331950 2.243723 2.925497 3.332504 4.514363 10 C 4.643992 4.370362 5.375337 3.833441 4.511609 11 H 5.562260 5.328852 6.267943 4.774997 5.333764 12 H 5.050950 4.847197 5.935663 4.033177 4.601000 13 C 4.649948 3.928011 4.715056 4.217875 5.184046 14 H 4.848929 4.017669 4.807782 4.380834 5.392168 15 H 5.674295 4.889463 5.539274 5.303229 6.241918 16 C 3.778756 2.888139 3.462248 3.790090 4.875623 17 H 4.270950 3.108343 3.330227 4.538470 5.696095 18 C 3.592373 3.701373 4.764335 2.745688 3.276784 19 H 3.909664 4.345844 5.470973 2.802642 2.911020 20 C 3.217346 3.284462 4.117902 2.906951 3.530682 21 H 3.299071 3.716301 4.447848 3.108660 3.431466 22 C 3.352206 2.860510 3.408123 3.481053 4.398700 23 H 3.563701 3.053665 3.223900 4.056982 4.936833 6 7 8 9 10 6 C 0.000000 7 H 1.091009 0.000000 8 C 1.399598 2.222834 0.000000 9 H 2.227507 2.685937 1.094769 0.000000 10 C 2.739681 2.629839 3.217234 3.588416 0.000000 11 H 3.818407 3.699760 4.269022 4.624351 1.126553 12 H 2.841650 2.290345 3.548973 3.786996 1.122184 13 C 2.953402 3.093233 2.718467 2.738379 1.520257 14 H 2.947004 2.871946 2.617679 2.257280 2.170633 15 H 4.075273 4.168277 3.765834 3.660061 2.168315 16 C 2.851710 3.475951 2.137418 2.375467 2.525069 17 H 3.621129 4.260558 2.552439 2.423659 3.517645 18 C 2.181530 2.441686 2.949395 3.728302 1.486830 19 H 2.583577 2.598680 3.687843 4.513575 2.213929 20 C 2.738620 3.422939 3.024131 3.909412 2.481668 21 H 3.424411 4.149512 3.810835 4.793293 3.460070 22 C 3.056811 3.868625 2.669871 3.337641 2.873770 23 H 3.898633 4.818576 3.324578 3.960961 3.965062 11 12 13 14 15 11 H 0.000000 12 H 1.798553 0.000000 13 C 2.165546 2.193081 0.000000 14 H 2.963192 2.315572 1.120057 0.000000 15 H 2.267492 2.834032 1.125400 1.796493 0.000000 16 C 3.176778 3.375268 1.491119 2.141953 2.128553 17 H 4.119355 4.278253 2.207016 2.529889 2.539512 18 C 2.119745 2.147479 2.500898 3.187213 3.320655 19 H 2.661211 2.457167 3.485703 4.041717 4.280364 20 C 2.897345 3.402344 2.897837 3.766922 3.585660 21 H 3.742810 4.307223 3.996891 4.856751 4.639429 22 C 3.342439 3.878060 2.506638 3.363712 3.068493 23 H 4.347383 4.978487 3.486484 4.295305 3.904899 16 17 18 19 20 16 C 0.000000 17 H 1.102777 0.000000 18 C 2.709080 3.805714 0.000000 19 H 3.795079 4.883733 1.101108 0.000000 20 C 2.393827 3.393825 1.395578 2.168005 0.000000 21 H 3.393220 4.304054 2.175260 2.511151 1.100454 22 C 1.396140 2.165888 2.392978 3.391789 1.395573 23 H 2.174457 2.504187 3.397452 4.309624 2.171532 21 22 23 21 H 0.000000 22 C 2.171189 0.000000 23 H 2.510901 1.100457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.132501 -0.077128 0.238905 2 6 0 -1.504150 1.093573 -0.227464 3 8 0 -2.031588 2.149115 0.085376 4 6 0 -1.408762 -1.181416 -0.256878 5 8 0 -1.851829 -2.285479 0.017768 6 6 0 -0.240856 -0.679382 -1.023427 7 1 0 0.246517 -1.302402 -1.774835 8 6 0 -0.315068 0.718171 -1.038019 9 1 0 0.022771 1.373213 -1.847528 10 6 0 2.409092 -0.848557 -0.348881 11 1 0 3.338773 -1.079061 0.244147 12 1 0 2.480034 -1.454064 -1.291019 13 6 0 2.374623 0.640947 -0.651160 14 1 0 2.203552 0.799333 -1.746686 15 1 0 3.381464 1.088149 -0.421357 16 6 0 1.346796 1.392712 0.124633 17 1 0 1.278293 2.472281 -0.089736 18 6 0 1.240555 -1.294009 0.455332 19 1 0 1.023811 -2.373556 0.461586 20 6 0 0.797668 -0.485677 1.503228 21 1 0 0.253434 -0.917290 2.356761 22 6 0 0.878434 0.898363 1.343429 23 1 0 0.428708 1.572972 2.087510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591729 0.8648961 0.6559734 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3622939199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006435 -0.000387 -0.000447 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501062664501E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 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 8 0.000851348 -0.000342803 -0.000815528 2 6 0.002410763 -0.005042201 -0.000097522 3 8 -0.000006442 0.000199423 0.000280654 4 6 0.002269675 -0.000380193 0.001216339 5 8 -0.000279411 -0.000323768 0.000099646 6 6 0.005199291 0.011425518 -0.000676756 7 1 -0.000228931 0.001387338 -0.000025852 8 6 -0.008776887 -0.005295481 -0.000209895 9 1 -0.000210579 0.000011930 0.000482376 10 6 -0.000142630 0.000817630 0.000164981 11 1 0.000301213 0.000398792 0.000194522 12 1 -0.001403394 -0.001669017 -0.000833357 13 6 -0.002719928 0.000033540 -0.000861393 14 1 -0.001353471 0.000188529 -0.002098606 15 1 0.000347913 -0.000150076 0.000675875 16 6 0.001171467 -0.001427147 0.002911737 17 1 0.000309224 -0.000017610 -0.000374189 18 6 0.002317725 -0.001673550 0.002319650 19 1 0.000546386 0.000344705 -0.000552130 20 6 0.000858586 0.001917301 -0.001100596 21 1 -0.000025593 0.000044712 0.000133495 22 6 -0.001303176 -0.000381412 -0.000893175 23 1 -0.000133151 -0.000066161 0.000059723 ------------------------------------------------------------------- Cartesian Forces: Max 0.011425518 RMS 0.002288676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009137167 RMS 0.000965493 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06858 -0.00072 0.00114 0.00351 0.00463 Eigenvalues --- 0.00640 0.00862 0.01057 0.01078 0.01235 Eigenvalues --- 0.01523 0.01697 0.01984 0.02035 0.02206 Eigenvalues --- 0.02399 0.02455 0.02773 0.02803 0.02817 Eigenvalues --- 0.02950 0.03157 0.03244 0.03338 0.03650 Eigenvalues --- 0.04173 0.04579 0.05101 0.05373 0.05750 Eigenvalues --- 0.07445 0.08284 0.08537 0.10449 0.10574 Eigenvalues --- 0.10665 0.11662 0.14615 0.15177 0.16364 Eigenvalues --- 0.19303 0.25038 0.27915 0.28052 0.28561 Eigenvalues --- 0.31317 0.31587 0.33105 0.36639 0.37094 Eigenvalues --- 0.38291 0.39616 0.41442 0.41891 0.42882 Eigenvalues --- 0.43743 0.45413 0.49565 0.55447 0.67200 Eigenvalues --- 0.76143 1.00387 1.09718 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.54989 -0.53827 0.23915 -0.12439 0.11941 D97 D103 R25 D104 A39 1 -0.11856 0.11479 0.10490 0.10164 0.10158 RFO step: Lambda0=4.397997470D-05 Lambda=-2.67904824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.04789581 RMS(Int)= 0.00281905 Iteration 2 RMS(Cart)= 0.00246488 RMS(Int)= 0.00125145 Iteration 3 RMS(Cart)= 0.00001788 RMS(Int)= 0.00125138 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00125138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66100 0.00170 0.00000 0.00355 0.00379 2.66479 R2 2.66515 0.00200 0.00000 -0.00209 -0.00121 2.66394 R3 2.30688 -0.00019 0.00000 -0.00122 -0.00122 2.30566 R4 2.81045 0.00459 0.00000 0.00661 0.00591 2.81636 R5 2.30724 -0.00041 0.00000 -0.00210 -0.00210 2.30514 R6 2.80523 0.00232 0.00000 0.02916 0.02948 2.83472 R7 2.06171 0.00087 0.00000 0.00364 0.00449 2.06620 R8 2.64486 0.00914 0.00000 0.03287 0.03220 2.67706 R9 4.12249 -0.00034 0.00000 -0.05618 -0.05748 4.06501 R10 4.32812 -0.00028 0.00000 0.11381 0.11544 4.44357 R11 2.06881 -0.00005 0.00000 -0.00408 -0.00328 2.06553 R12 4.94670 0.00076 0.00000 -0.05392 -0.05547 4.89122 R13 4.03914 0.00015 0.00000 0.07955 0.07912 4.11825 R14 4.26564 0.00004 0.00000 -0.19723 -0.19967 4.06597 R15 2.12888 0.00025 0.00000 0.00126 0.00126 2.13014 R16 2.12062 -0.00012 0.00000 -0.00348 -0.00358 2.11704 R17 2.87287 0.00237 0.00000 -0.00038 -0.00053 2.87234 R18 2.80970 0.00224 0.00000 0.00417 0.00560 2.81530 R19 2.11660 0.00161 0.00000 0.00666 0.00911 2.12571 R20 2.12670 0.00014 0.00000 0.00049 0.00049 2.12719 R21 2.81781 0.00128 0.00000 -0.00388 -0.00246 2.81534 R22 2.08395 -0.00008 0.00000 -0.00301 -0.00301 2.08094 R23 2.63832 -0.00052 0.00000 -0.01129 -0.01103 2.62729 R24 2.08079 0.00068 0.00000 0.00589 0.00589 2.08669 R25 2.63726 -0.00106 0.00000 -0.00297 -0.00299 2.63427 R26 2.07956 0.00003 0.00000 0.00020 0.00020 2.07975 R27 2.63725 0.00206 0.00000 0.00191 0.00214 2.63940 R28 2.07956 0.00004 0.00000 0.00095 0.00095 2.08052 A1 1.88131 0.00212 0.00000 0.00981 0.00973 1.89104 A2 2.02773 0.00031 0.00000 -0.00482 -0.00406 2.02367 A3 1.90437 -0.00065 0.00000 -0.00096 -0.00243 1.90194 A4 2.35093 0.00034 0.00000 0.00578 0.00651 2.35743 A5 2.02945 -0.00032 0.00000 0.00206 0.00203 2.03148 A6 1.89701 0.00037 0.00000 0.00279 0.00278 1.89979 A7 2.35672 -0.00005 0.00000 -0.00487 -0.00491 2.35181 A8 2.11061 0.00132 0.00000 0.00730 0.00644 2.11705 A9 1.87692 -0.00098 0.00000 -0.01427 -0.01571 1.86121 A10 1.65986 0.00043 0.00000 0.03696 0.03991 1.69977 A11 2.19780 -0.00031 0.00000 -0.00777 -0.00597 2.19183 A12 1.57341 0.00063 0.00000 0.00014 -0.00130 1.57211 A13 1.90118 -0.00094 0.00000 -0.00075 -0.00222 1.89896 A14 1.90494 -0.00060 0.00000 -0.04628 -0.04805 1.85689 A15 1.86373 -0.00083 0.00000 0.00455 0.00663 1.87036 A16 2.09289 0.00023 0.00000 0.00655 0.00168 2.09458 A17 2.71166 0.00088 0.00000 -0.05406 -0.05574 2.65592 A18 1.81886 0.00043 0.00000 -0.04185 -0.03877 1.78009 A19 2.20038 0.00063 0.00000 0.01869 0.01922 2.21960 A20 1.55356 0.00017 0.00000 0.06669 0.06684 1.62040 A21 1.84235 -0.00038 0.00000 0.00664 0.00460 1.84694 A22 1.54425 0.00001 0.00000 -0.02202 -0.02218 1.52207 A23 0.91396 0.00047 0.00000 0.00828 0.00902 0.92298 A24 1.85394 0.00008 0.00000 0.00780 0.00890 1.86285 A25 1.90059 -0.00037 0.00000 0.00355 0.00404 1.90464 A26 1.87816 -0.00015 0.00000 -0.01535 -0.01595 1.86221 A27 1.94246 -0.00019 0.00000 -0.02728 -0.02890 1.91356 A28 1.91999 0.00003 0.00000 0.02210 0.02238 1.94237 A29 1.96413 0.00057 0.00000 0.00922 0.00979 1.97392 A30 1.65085 0.00068 0.00000 -0.00551 -0.00870 1.64215 A31 1.91398 0.00064 0.00000 -0.00025 -0.00014 1.91385 A32 1.90546 -0.00026 0.00000 -0.00195 -0.00080 1.90466 A33 1.98902 -0.00054 0.00000 -0.00802 -0.00915 1.97988 A34 1.85477 0.00021 0.00000 0.00429 0.00364 1.85841 A35 1.90955 0.00000 0.00000 0.01273 0.01341 1.92296 A36 1.88610 -0.00001 0.00000 -0.00609 -0.00633 1.87977 A37 1.44827 -0.00021 0.00000 0.01196 0.01092 1.45919 A38 1.80000 -0.00035 0.00000 0.02067 0.01892 1.81892 A39 1.66476 -0.00008 0.00000 -0.03957 -0.04044 1.62432 A40 1.72633 -0.00034 0.00000 -0.00690 -0.00618 1.72015 A41 1.67326 0.00018 0.00000 0.00498 0.00510 1.67835 A42 2.02109 -0.00002 0.00000 0.00250 0.00124 2.02233 A43 2.10240 -0.00013 0.00000 0.00936 0.00992 2.11232 A44 2.08920 0.00024 0.00000 0.00436 0.00415 2.09335 A45 1.65353 -0.00038 0.00000 0.02721 0.02618 1.67971 A46 1.71773 -0.00066 0.00000 -0.02867 -0.02832 1.68941 A47 1.70146 0.00073 0.00000 0.00196 0.00227 1.70373 A48 2.03925 0.00062 0.00000 -0.00040 -0.00010 2.03915 A49 2.07376 -0.00063 0.00000 -0.00685 -0.00681 2.06694 A50 2.09571 0.00012 0.00000 0.00716 0.00701 2.10272 A51 2.10850 -0.00018 0.00000 0.00170 0.00181 2.11030 A52 2.06018 0.00035 0.00000 -0.00137 -0.00164 2.05853 A53 2.10181 -0.00013 0.00000 -0.00105 -0.00097 2.10084 A54 2.06069 0.00075 0.00000 0.00662 0.00660 2.06728 A55 2.10633 -0.00047 0.00000 -0.00298 -0.00293 2.10341 A56 2.10236 -0.00025 0.00000 -0.00347 -0.00354 2.09883 D1 3.10867 0.00056 0.00000 0.03320 0.03474 -3.13977 D2 -0.01640 0.00041 0.00000 0.03341 0.03390 0.01750 D3 -3.09773 -0.00029 0.00000 -0.03147 -0.03207 -3.12980 D4 0.04177 -0.00053 0.00000 -0.04169 -0.04295 -0.00118 D5 -0.01657 -0.00004 0.00000 -0.01178 -0.01121 -0.02778 D6 2.63658 0.00018 0.00000 0.04648 0.04660 2.68318 D7 -2.24922 0.00007 0.00000 -0.12472 -0.11961 -2.36883 D8 -1.96143 0.00052 0.00000 -0.00324 -0.00255 -1.96399 D9 -3.13732 -0.00023 0.00000 -0.01135 -0.01209 3.13377 D10 -0.48416 -0.00001 0.00000 0.04691 0.04572 -0.43845 D11 0.91323 -0.00012 0.00000 -0.12429 -0.12050 0.79273 D12 1.20101 0.00034 0.00000 -0.00281 -0.00344 1.19757 D13 -2.75886 0.00069 0.00000 0.06861 0.06914 -2.68972 D14 -0.05266 0.00059 0.00000 0.03527 0.03644 -0.01622 D15 1.89693 -0.00047 0.00000 0.04518 0.04525 1.94218 D16 0.38007 0.00039 0.00000 0.05566 0.05544 0.43551 D17 3.08627 0.00029 0.00000 0.02232 0.02274 3.10901 D18 -1.24732 -0.00077 0.00000 0.03223 0.03155 -1.21577 D19 -2.18526 -0.00152 0.00000 -0.11559 -0.11583 -2.30109 D20 1.47603 -0.00135 0.00000 -0.07522 -0.07511 1.40092 D21 -0.50901 -0.00055 0.00000 -0.07188 -0.06938 -0.57839 D22 0.04107 -0.00033 0.00000 -0.01412 -0.01505 0.02601 D23 -2.57321 -0.00038 0.00000 -0.07223 -0.07150 -2.64471 D24 2.84757 0.00031 0.00000 -0.02414 -0.02205 2.82552 D25 1.96963 -0.00035 0.00000 -0.05638 -0.05390 1.91573 D26 2.71950 0.00008 0.00000 -0.04492 -0.04577 2.67373 D27 0.10522 0.00003 0.00000 -0.10303 -0.10221 0.00301 D28 -0.75718 0.00072 0.00000 -0.05494 -0.05277 -0.80995 D29 -1.63512 0.00006 0.00000 -0.08719 -0.08461 -1.71974 D30 -1.73825 -0.00003 0.00000 -0.04958 -0.05257 -1.79082 D31 1.93066 -0.00008 0.00000 -0.10769 -0.10902 1.82164 D32 1.06826 0.00061 0.00000 -0.05960 -0.05957 1.00868 D33 0.19031 -0.00005 0.00000 -0.09185 -0.09142 0.09889 D34 3.09613 0.00143 0.00000 0.08536 0.08534 -3.10171 D35 1.03575 0.00099 0.00000 0.08496 0.08524 1.12099 D36 -1.09412 0.00084 0.00000 0.08410 0.08422 -1.00990 D37 0.98286 0.00002 0.00000 0.07590 0.07627 1.05913 D38 -1.07752 -0.00043 0.00000 0.07550 0.07617 -1.00136 D39 3.07579 -0.00058 0.00000 0.07465 0.07515 -3.13224 D40 -1.25816 0.00034 0.00000 0.08454 0.08395 -1.17421 D41 2.96464 -0.00011 0.00000 0.08414 0.08385 3.04849 D42 0.83477 -0.00025 0.00000 0.08328 0.08283 0.91760 D43 0.04237 0.00043 0.00000 0.12487 0.12282 0.16520 D44 0.87816 0.00024 0.00000 0.15225 0.14814 1.02630 D45 -1.40722 0.00062 0.00000 0.04791 0.04875 -1.35847 D46 0.52333 -0.00015 0.00000 -0.00137 -0.00130 0.52203 D47 2.90796 -0.00012 0.00000 0.07890 0.08224 2.99020 D48 -1.32949 -0.00022 0.00000 0.07128 0.07401 -1.25548 D49 0.78852 0.00000 0.00000 0.07553 0.07821 0.86673 D50 0.94766 0.00077 0.00000 0.08822 0.08868 1.03634 D51 2.99339 0.00067 0.00000 0.08061 0.08046 3.07385 D52 -1.17178 0.00089 0.00000 0.08486 0.08465 -1.08712 D53 -1.27168 0.00018 0.00000 0.07461 0.07490 -1.19678 D54 0.77405 0.00007 0.00000 0.06700 0.06667 0.84072 D55 2.89206 0.00029 0.00000 0.07125 0.07087 2.96293 D56 -0.38357 0.00000 0.00000 0.00005 -0.00049 -0.38406 D57 1.66216 -0.00011 0.00000 -0.00757 -0.00871 1.65345 D58 -2.50302 0.00011 0.00000 -0.00332 -0.00451 -2.50753 D59 2.81716 -0.00071 0.00000 -0.08379 -0.08306 2.73410 D60 -1.39981 -0.00121 0.00000 -0.08960 -0.08853 -1.48834 D61 0.78934 -0.00059 0.00000 -0.08113 -0.08067 0.70867 D62 2.25176 0.00013 0.00000 0.01604 0.01569 2.26745 D63 0.22619 -0.00033 0.00000 0.01213 0.01185 0.23804 D64 -1.88426 0.00024 0.00000 0.02675 0.02655 -1.85771 D65 0.21381 0.00037 0.00000 0.02018 0.01907 0.23288 D66 -1.81176 -0.00009 0.00000 0.01627 0.01523 -1.79653 D67 2.36098 0.00048 0.00000 0.03089 0.02993 2.39091 D68 -1.95053 0.00004 0.00000 0.00498 0.00455 -1.94599 D69 2.30708 -0.00042 0.00000 0.00107 0.00071 2.30779 D70 0.19663 0.00015 0.00000 0.01569 0.01541 0.21204 D71 -3.13914 0.00070 0.00000 0.01322 0.01329 -3.12585 D72 -1.36023 -0.00013 0.00000 -0.00491 -0.00496 -1.36519 D73 1.37716 0.00020 0.00000 -0.00343 -0.00302 1.37415 D74 -1.12659 0.00073 0.00000 0.02555 0.02657 -1.10003 D75 0.65231 -0.00010 0.00000 0.00743 0.00832 0.66063 D76 -2.89348 0.00023 0.00000 0.00891 0.01027 -2.88322 D77 1.05014 0.00092 0.00000 0.01339 0.01300 1.06314 D78 2.82904 0.00009 0.00000 -0.00473 -0.00525 2.82379 D79 -0.71675 0.00042 0.00000 -0.00325 -0.00330 -0.72005 D80 1.54804 0.00001 0.00000 -0.02377 -0.02529 1.52275 D81 1.79448 0.00002 0.00000 -0.03548 -0.03828 1.75620 D82 -2.67774 0.00014 0.00000 -0.02380 -0.02427 -2.70201 D83 -2.43130 0.00016 0.00000 -0.03551 -0.03726 -2.46856 D84 -0.64539 0.00024 0.00000 -0.02226 -0.02292 -0.66831 D85 -0.39895 0.00026 0.00000 -0.03397 -0.03591 -0.43486 D86 -1.32483 -0.00072 0.00000 -0.00722 -0.00632 -1.33115 D87 -3.11578 -0.00029 0.00000 0.02050 0.02106 -3.09472 D88 0.42147 -0.00058 0.00000 -0.02378 -0.02348 0.39798 D89 0.82475 -0.00026 0.00000 -0.00356 -0.00286 0.82189 D90 -0.96620 0.00017 0.00000 0.02416 0.02452 -0.94168 D91 2.57105 -0.00012 0.00000 -0.02012 -0.02003 2.55102 D92 2.83715 -0.00002 0.00000 0.00492 0.00506 2.84221 D93 1.04620 0.00041 0.00000 0.03264 0.03244 1.07864 D94 -1.69974 0.00012 0.00000 -0.01164 -0.01210 -1.71184 D95 1.16832 0.00022 0.00000 -0.02090 -0.02197 1.14634 D96 -1.79634 0.00001 0.00000 -0.02167 -0.02248 -1.81882 D97 -0.57319 0.00023 0.00000 0.02073 0.02066 -0.55254 D98 2.74533 0.00002 0.00000 0.01996 0.02015 2.76548 D99 2.97935 -0.00001 0.00000 -0.02491 -0.02510 2.95425 D100 0.01469 -0.00023 0.00000 -0.02568 -0.02561 -0.01091 D101 1.84879 -0.00009 0.00000 -0.03746 -0.03689 1.81190 D102 -1.12290 -0.00037 0.00000 -0.03254 -0.03150 -1.15441 D103 -2.69538 -0.00025 0.00000 -0.00622 -0.00672 -2.70210 D104 0.61612 -0.00052 0.00000 -0.00129 -0.00134 0.61478 D105 0.02868 0.00020 0.00000 -0.00661 -0.00654 0.02214 D106 -2.94301 -0.00008 0.00000 -0.00169 -0.00115 -2.94417 D107 0.04428 -0.00004 0.00000 -0.01249 -0.01273 0.03154 D108 3.00935 0.00016 0.00000 -0.01167 -0.01217 2.99719 D109 -2.92810 -0.00030 0.00000 -0.00786 -0.00766 -2.93576 D110 0.03698 -0.00011 0.00000 -0.00705 -0.00709 0.02989 Item Value Threshold Converged? Maximum Force 0.009137 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.191813 0.001800 NO RMS Displacement 0.048361 0.001200 NO Predicted change in Energy=-1.702874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.589211 0.629617 -3.386090 2 6 0 -9.879347 0.067230 -3.474309 3 8 0 -9.933334 -1.151427 -3.449464 4 6 0 -8.713229 2.033255 -3.426936 5 8 0 -7.674912 2.671192 -3.372979 6 6 0 -10.165526 2.388117 -3.549862 7 1 0 -10.483540 3.329933 -4.005206 8 6 0 -10.878942 1.165318 -3.601457 9 1 0 -11.835559 0.979174 -4.096388 10 6 0 -11.862524 3.537369 -1.721505 11 1 0 -12.181713 4.027319 -0.757820 12 1 0 -12.060578 4.276197 -2.540017 13 6 0 -12.699758 2.288901 -1.946649 14 1 0 -13.123115 2.300090 -2.988758 15 1 0 -13.579435 2.303098 -1.244452 16 6 0 -11.951278 1.022747 -1.709617 17 1 0 -12.506665 0.092333 -1.905792 18 6 0 -10.406456 3.249355 -1.593461 19 1 0 -9.715711 4.098552 -1.738556 20 6 0 -10.012820 2.136510 -0.851946 21 1 0 -9.018483 2.093004 -0.382236 22 6 0 -10.821802 0.998925 -0.899275 23 1 0 -10.481784 0.057035 -0.441729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410146 0.000000 3 O 2.232219 1.220105 0.000000 4 C 1.409698 2.286335 3.410479 0.000000 5 O 2.236994 3.413270 4.440578 1.219826 0.000000 6 C 2.367258 2.339684 3.548571 1.500068 2.512882 7 H 3.356113 3.360376 4.549083 2.269310 2.953310 8 C 2.361404 1.490354 2.506907 2.339677 3.547629 9 H 3.341480 2.246195 2.928554 3.362767 4.549421 10 C 4.684063 4.364307 5.356531 3.884445 4.584073 11 H 5.599844 5.325646 6.254564 4.809454 5.384180 12 H 5.105269 4.831777 5.900115 4.125791 4.743831 13 C 4.660667 3.901831 4.663412 4.260166 5.237332 14 H 4.848158 3.967802 4.722279 4.439627 5.474327 15 H 5.682384 4.864362 5.485423 5.340038 6.287250 16 C 3.777381 2.884449 3.438923 3.802009 4.875597 17 H 4.222132 3.060012 3.248367 4.524512 5.670007 18 C 3.657721 3.733812 4.799529 2.776247 3.310935 19 H 4.002109 4.392171 5.526015 2.849745 2.978852 20 C 3.274030 3.343130 4.190936 2.886203 3.479555 21 H 3.368815 3.795492 4.557540 3.060547 3.329269 22 C 3.362306 2.896045 3.452079 3.450361 4.338042 23 H 3.546680 3.091856 3.287498 3.993081 4.827481 6 7 8 9 10 6 C 0.000000 7 H 1.093384 0.000000 8 C 1.416637 2.237167 0.000000 9 H 2.252292 2.713363 1.093033 0.000000 10 C 2.746538 2.675802 3.182496 3.490724 0.000000 11 H 3.814118 3.730370 4.239639 4.533988 1.127219 12 H 2.859345 2.351434 3.492919 3.652846 1.120292 13 C 3.000412 3.198911 2.704848 2.661504 1.519975 14 H 3.011630 3.010166 2.588324 2.151619 2.173908 15 H 4.120306 4.273256 3.760675 3.595471 2.167669 16 C 2.905107 3.570307 2.179286 2.389971 2.516216 17 H 3.668040 4.356905 2.583807 2.456741 3.509580 18 C 2.151113 2.414322 2.932321 3.668883 1.489793 19 H 2.531552 2.513571 3.664338 4.447881 2.219014 20 C 2.713923 3.404245 3.041906 3.897205 2.477891 21 H 3.381813 4.099061 3.832140 4.792855 3.459538 22 C 3.063685 3.898055 2.707904 3.354046 2.864064 23 H 3.898007 4.838413 3.371930 4.004944 3.956893 11 12 13 14 15 11 H 0.000000 12 H 1.803564 0.000000 13 C 2.168821 2.170249 0.000000 14 H 2.974331 2.288089 1.124877 0.000000 15 H 2.272307 2.806873 1.125661 1.803009 0.000000 16 C 3.160138 3.359531 1.489816 2.154300 2.122869 17 H 4.111879 4.255108 2.205417 2.535156 2.544737 18 C 2.110702 2.164831 2.511265 3.198155 3.329415 19 H 2.654823 2.484411 3.496095 4.050663 4.289074 20 C 2.878909 3.408981 2.905380 3.777123 3.592013 21 H 3.726749 4.321654 4.004691 4.866708 4.646486 22 C 3.322731 3.868735 2.507538 3.369720 3.069943 23 H 4.330454 4.969581 3.487896 4.300615 3.909553 16 17 18 19 20 16 C 0.000000 17 H 1.101185 0.000000 18 C 2.712518 3.804631 0.000000 19 H 3.802522 4.885405 1.104227 0.000000 20 C 2.394512 3.392420 1.393993 2.173467 0.000000 21 H 3.392444 4.300153 2.175013 2.519515 1.100557 22 C 1.390302 2.161885 2.391410 3.396398 1.396708 23 H 2.167846 2.498974 3.394565 4.313060 2.170812 21 22 23 21 H 0.000000 22 C 2.171704 0.000000 23 H 2.507979 1.100962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.156185 -0.035454 0.208976 2 6 0 -1.488171 1.124310 -0.235116 3 8 0 -1.992073 2.187442 0.088133 4 6 0 -1.442091 -1.161522 -0.248507 5 8 0 -1.903295 -2.252037 0.044825 6 6 0 -0.250473 -0.694692 -1.031016 7 1 0 0.199515 -1.319449 -1.807339 8 6 0 -0.298638 0.721112 -1.037361 9 1 0 0.096158 1.391943 -1.804723 10 6 0 2.422602 -0.805077 -0.409761 11 1 0 3.347478 -1.068418 0.178354 12 1 0 2.515917 -1.314836 -1.402983 13 6 0 2.372330 0.700667 -0.611080 14 1 0 2.195186 0.931411 -1.697692 15 1 0 3.374796 1.141352 -0.350367 16 6 0 1.346980 1.377319 0.231743 17 1 0 1.244519 2.463755 0.084209 18 6 0 1.261124 -1.330755 0.361027 19 1 0 1.061453 -2.414097 0.284754 20 6 0 0.813571 -0.605272 1.464017 21 1 0 0.273585 -1.100544 2.285203 22 6 0 0.877981 0.788509 1.400624 23 1 0 0.412520 1.401684 2.187695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567414 0.8585846 0.6515515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6235223230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.015816 -0.000220 0.003984 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504800559853E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9989 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 8 -0.000324658 0.001920276 0.001095388 2 6 0.000750750 0.004494765 -0.001555459 3 8 -0.000605315 -0.000470573 0.000081924 4 6 -0.009407906 -0.001424941 -0.002497495 5 8 0.000111176 0.000289940 0.000355478 6 6 0.002761657 -0.011891570 -0.000884805 7 1 0.000879287 -0.000529062 0.001002575 8 6 0.005911473 0.006030548 0.002717881 9 1 0.000982862 0.001027534 -0.000709893 10 6 -0.000293102 0.001104512 0.000518598 11 1 -0.000552028 0.000501522 -0.000549471 12 1 0.001320888 0.000472469 -0.000732997 13 6 -0.002340864 -0.000443410 0.000753643 14 1 -0.000404683 -0.000450707 0.001392615 15 1 -0.000132107 0.000255819 0.000028351 16 6 -0.000689639 -0.000512023 -0.001650351 17 1 -0.000203588 -0.000887567 -0.000283433 18 6 0.001217939 0.001705883 -0.000563658 19 1 -0.000959642 -0.000946801 0.001112405 20 6 0.001830948 0.000978378 -0.000723072 21 1 -0.000115562 0.000117700 0.000191082 22 6 0.000307378 -0.001417638 0.000660559 23 1 -0.000045265 0.000074946 0.000240134 ------------------------------------------------------------------- Cartesian Forces: Max 0.011891570 RMS 0.002383783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008098147 RMS 0.001059272 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06891 -0.00114 0.00187 0.00379 0.00469 Eigenvalues --- 0.00654 0.00866 0.01057 0.01084 0.01253 Eigenvalues --- 0.01538 0.01696 0.01987 0.02065 0.02216 Eigenvalues --- 0.02402 0.02453 0.02769 0.02802 0.02817 Eigenvalues --- 0.02954 0.03159 0.03242 0.03339 0.03617 Eigenvalues --- 0.04190 0.04641 0.05132 0.05372 0.05747 Eigenvalues --- 0.07454 0.08314 0.08548 0.10438 0.10565 Eigenvalues --- 0.10662 0.11675 0.14620 0.15192 0.16451 Eigenvalues --- 0.19340 0.25342 0.27981 0.28127 0.28552 Eigenvalues --- 0.31345 0.31682 0.33152 0.36327 0.37120 Eigenvalues --- 0.38188 0.39645 0.41439 0.41895 0.42880 Eigenvalues --- 0.43743 0.45589 0.49797 0.55371 0.67207 Eigenvalues --- 0.76181 1.00394 1.09718 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55371 -0.53389 0.24109 -0.12653 0.12140 D97 D103 R25 A39 D104 1 -0.12001 0.11409 0.10269 0.10216 0.10103 RFO step: Lambda0=7.547435272D-05 Lambda=-2.54723708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08051105 RMS(Int)= 0.00865849 Iteration 2 RMS(Cart)= 0.00777032 RMS(Int)= 0.00328547 Iteration 3 RMS(Cart)= 0.00013665 RMS(Int)= 0.00328387 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00328387 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00328387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66479 -0.00256 0.00000 -0.00136 -0.00039 2.66440 R2 2.66394 -0.00357 0.00000 0.00435 0.00649 2.67043 R3 2.30566 0.00050 0.00000 0.00260 0.00260 2.30826 R4 2.81636 -0.00296 0.00000 -0.01054 -0.01229 2.80408 R5 2.30514 0.00026 0.00000 0.00434 0.00434 2.30948 R6 2.83472 -0.00810 0.00000 -0.04436 -0.04386 2.79086 R7 2.06620 -0.00079 0.00000 -0.00316 -0.00316 2.06303 R8 2.67706 -0.00794 0.00000 -0.05055 -0.05369 2.62337 R9 4.06501 0.00088 0.00000 0.00234 0.00135 4.06637 R10 4.44357 0.00010 0.00000 -0.01454 -0.01390 4.42966 R11 2.06553 -0.00045 0.00000 0.00712 0.01141 2.07695 R12 4.89122 0.00054 0.00000 0.07486 0.06787 4.95909 R13 4.11825 0.00021 0.00000 -0.07947 -0.08322 4.03504 R14 4.06597 0.00003 0.00000 -0.09618 -0.09469 3.97128 R15 2.13014 -0.00010 0.00000 -0.00155 -0.00155 2.12859 R16 2.11704 0.00041 0.00000 0.01110 0.01154 2.12858 R17 2.87234 0.00076 0.00000 0.01045 0.01017 2.88251 R18 2.81530 0.00083 0.00000 0.00451 0.00769 2.82299 R19 2.12571 -0.00121 0.00000 0.00250 0.01066 2.13637 R20 2.12719 0.00012 0.00000 -0.00097 -0.00097 2.12622 R21 2.81534 0.00092 0.00000 0.00755 0.00942 2.82477 R22 2.08094 0.00090 0.00000 0.00534 0.00534 2.08628 R23 2.62729 0.00126 0.00000 0.01274 0.01358 2.64087 R24 2.08669 -0.00147 0.00000 0.00120 0.00120 2.08788 R25 2.63427 -0.00003 0.00000 0.00323 0.00380 2.63807 R26 2.07975 -0.00003 0.00000 -0.00013 -0.00013 2.07963 R27 2.63940 0.00122 0.00000 -0.00002 0.00149 2.64089 R28 2.08052 0.00002 0.00000 -0.00066 -0.00066 2.07985 A1 1.89104 -0.00279 0.00000 -0.01795 -0.01768 1.87336 A2 2.02367 0.00056 0.00000 0.01761 0.01933 2.04300 A3 1.90194 0.00018 0.00000 -0.00756 -0.01150 1.89044 A4 2.35743 -0.00074 0.00000 -0.00958 -0.00778 2.34965 A5 2.03148 -0.00079 0.00000 -0.00594 -0.00583 2.02565 A6 1.89979 0.00195 0.00000 0.01142 0.01105 1.91084 A7 2.35181 -0.00116 0.00000 -0.00523 -0.00512 2.34669 A8 2.11705 -0.00111 0.00000 -0.04084 -0.04054 2.07651 A9 1.86121 0.00095 0.00000 0.00299 0.00036 1.86157 A10 1.69977 -0.00050 0.00000 0.04220 0.05003 1.74980 A11 2.19183 0.00022 0.00000 0.03596 0.03833 2.23016 A12 1.57211 -0.00065 0.00000 -0.03700 -0.03815 1.53396 A13 1.89896 0.00089 0.00000 -0.00046 -0.00550 1.89347 A14 1.85689 0.00087 0.00000 -0.04740 -0.05431 1.80258 A15 1.87036 -0.00027 0.00000 0.01301 0.01725 1.88761 A16 2.09458 0.00029 0.00000 0.00715 0.00103 2.09561 A17 2.65592 -0.00033 0.00000 -0.10758 -0.11138 2.54454 A18 1.78009 -0.00021 0.00000 -0.04570 -0.03857 1.74152 A19 2.21960 -0.00031 0.00000 -0.03143 -0.03094 2.18866 A20 1.62040 0.00073 0.00000 0.12510 0.12531 1.74571 A21 1.84694 0.00107 0.00000 0.02810 0.02660 1.87354 A22 1.52207 -0.00022 0.00000 0.03396 0.03152 1.55359 A23 0.92298 -0.00015 0.00000 -0.01185 -0.00944 0.91355 A24 1.86285 -0.00001 0.00000 -0.00252 -0.00243 1.86042 A25 1.90464 0.00034 0.00000 -0.00318 -0.00175 1.90288 A26 1.86221 0.00029 0.00000 0.00887 0.00982 1.87202 A27 1.91356 0.00021 0.00000 0.01409 0.01493 1.92849 A28 1.94237 -0.00036 0.00000 -0.02611 -0.02634 1.91603 A29 1.97392 -0.00042 0.00000 0.00831 0.00539 1.97931 A30 1.64215 -0.00029 0.00000 0.04679 0.04287 1.68502 A31 1.91385 -0.00060 0.00000 0.00679 0.00980 1.92365 A32 1.90466 0.00056 0.00000 0.01180 0.01388 1.91853 A33 1.97988 -0.00009 0.00000 -0.00040 -0.00507 1.97481 A34 1.85841 -0.00003 0.00000 -0.00816 -0.00856 1.84985 A35 1.92296 -0.00007 0.00000 -0.02447 -0.02482 1.89814 A36 1.87977 0.00026 0.00000 0.01440 0.01463 1.89440 A37 1.45919 0.00016 0.00000 -0.04098 -0.04297 1.41621 A38 1.81892 0.00011 0.00000 -0.00146 -0.01238 1.80654 A39 1.62432 -0.00012 0.00000 0.02119 0.01820 1.64251 A40 1.72015 0.00052 0.00000 -0.01743 -0.01593 1.70422 A41 1.67835 -0.00055 0.00000 0.02165 0.02213 1.70049 A42 2.02233 -0.00015 0.00000 0.00760 0.00635 2.02868 A43 2.11232 0.00032 0.00000 -0.00921 -0.00814 2.10418 A44 2.09335 -0.00011 0.00000 -0.00757 -0.00734 2.08601 A45 1.67971 -0.00011 0.00000 0.00441 0.00052 1.68023 A46 1.68941 0.00082 0.00000 0.03911 0.04027 1.72968 A47 1.70373 -0.00068 0.00000 -0.03811 -0.03631 1.66741 A48 2.03915 -0.00043 0.00000 -0.00904 -0.00975 2.02939 A49 2.06694 0.00087 0.00000 0.02261 0.02315 2.09010 A50 2.10272 -0.00045 0.00000 -0.01543 -0.01473 2.08799 A51 2.11030 0.00011 0.00000 -0.00124 -0.00049 2.10981 A52 2.05853 -0.00025 0.00000 0.00085 -0.00068 2.05785 A53 2.10084 0.00012 0.00000 0.00168 0.00234 2.10318 A54 2.06728 -0.00052 0.00000 -0.00565 -0.00696 2.06033 A55 2.10341 0.00038 0.00000 0.00428 0.00493 2.10834 A56 2.09883 0.00010 0.00000 0.00249 0.00303 2.10186 D1 -3.13977 -0.00069 0.00000 -0.03236 -0.02768 3.11573 D2 0.01750 -0.00072 0.00000 -0.05717 -0.05576 -0.03826 D3 -3.12980 0.00034 0.00000 0.00922 0.00875 -3.12105 D4 -0.00118 0.00065 0.00000 0.02531 0.02281 0.02163 D5 -0.02778 0.00047 0.00000 0.06778 0.06977 0.04198 D6 2.68318 -0.00022 0.00000 0.03630 0.03637 2.71955 D7 -2.36883 -0.00025 0.00000 -0.11677 -0.10078 -2.46960 D8 -1.96399 -0.00053 0.00000 0.05114 0.05087 -1.91311 D9 3.13377 0.00042 0.00000 0.03582 0.03429 -3.11512 D10 -0.43845 -0.00028 0.00000 0.00434 0.00090 -0.43755 D11 0.79273 -0.00031 0.00000 -0.14873 -0.13625 0.65648 D12 1.19757 -0.00058 0.00000 0.01918 0.01540 1.21297 D13 -2.68972 -0.00063 0.00000 0.00842 0.01133 -2.67839 D14 -0.01622 -0.00037 0.00000 0.01722 0.02078 0.00457 D15 1.94218 0.00065 0.00000 0.03337 0.03437 1.97656 D16 0.43551 -0.00023 0.00000 0.02876 0.02905 0.46456 D17 3.10901 0.00004 0.00000 0.03756 0.03851 -3.13567 D18 -1.21577 0.00106 0.00000 0.05371 0.05209 -1.16368 D19 -2.30109 0.00091 0.00000 -0.13504 -0.13956 -2.44065 D20 1.40092 0.00051 0.00000 -0.13038 -0.13354 1.26738 D21 -0.57839 -0.00019 0.00000 -0.11212 -0.10716 -0.68555 D22 0.02601 -0.00007 0.00000 -0.05016 -0.05371 -0.02770 D23 -2.64471 0.00049 0.00000 -0.02951 -0.02942 -2.67413 D24 2.82552 -0.00006 0.00000 -0.06119 -0.05467 2.77085 D25 1.91573 0.00003 0.00000 -0.08439 -0.07869 1.83703 D26 2.67373 -0.00024 0.00000 -0.06801 -0.07196 2.60178 D27 0.00301 0.00032 0.00000 -0.04736 -0.04767 -0.04466 D28 -0.80995 -0.00023 0.00000 -0.07904 -0.07292 -0.88286 D29 -1.71974 -0.00014 0.00000 -0.10224 -0.09694 -1.81668 D30 -1.79082 -0.00026 0.00000 -0.09883 -0.10820 -1.89902 D31 1.82164 0.00030 0.00000 -0.07818 -0.08391 1.73773 D32 1.00868 -0.00025 0.00000 -0.10986 -0.10916 0.89953 D33 0.09889 -0.00016 0.00000 -0.13306 -0.13318 -0.03429 D34 -3.10171 -0.00113 0.00000 0.08811 0.08668 -3.01502 D35 1.12099 -0.00082 0.00000 0.08919 0.08862 1.20961 D36 -1.00990 -0.00040 0.00000 0.10460 0.10347 -0.90643 D37 1.05913 0.00013 0.00000 0.13166 0.13077 1.18990 D38 -1.00136 0.00044 0.00000 0.13274 0.13271 -0.86865 D39 -3.13224 0.00086 0.00000 0.14815 0.14755 -2.98469 D40 -1.17421 -0.00007 0.00000 0.10862 0.10652 -1.06769 D41 3.04849 0.00024 0.00000 0.10970 0.10846 -3.12624 D42 0.91760 0.00067 0.00000 0.12511 0.12330 1.04090 D43 0.16520 -0.00002 0.00000 0.18557 0.18573 0.35092 D44 1.02630 0.00007 0.00000 0.27198 0.25927 1.28556 D45 -1.35847 -0.00048 0.00000 0.10496 0.10713 -1.25134 D46 0.52203 0.00034 0.00000 0.04543 0.04604 0.56806 D47 2.99020 0.00014 0.00000 0.11336 0.12103 3.11123 D48 -1.25548 0.00003 0.00000 0.12289 0.12872 -1.12676 D49 0.86673 -0.00009 0.00000 0.11650 0.12282 0.98955 D50 1.03634 0.00015 0.00000 0.10734 0.10883 1.14517 D51 3.07385 0.00004 0.00000 0.11688 0.11652 -3.09282 D52 -1.08712 -0.00008 0.00000 0.11049 0.11061 -0.97651 D53 -1.19678 0.00038 0.00000 0.12501 0.12564 -1.07114 D54 0.84072 0.00027 0.00000 0.13454 0.13333 0.97406 D55 2.96293 0.00014 0.00000 0.12816 0.12743 3.09036 D56 -0.38406 0.00012 0.00000 -0.02991 -0.03081 -0.41487 D57 1.65345 0.00001 0.00000 -0.02038 -0.02312 1.63032 D58 -2.50753 -0.00012 0.00000 -0.02677 -0.02903 -2.53656 D59 2.73410 0.00043 0.00000 -0.10154 -0.09940 2.63470 D60 -1.48834 0.00094 0.00000 -0.09926 -0.09489 -1.58323 D61 0.70867 0.00028 0.00000 -0.09697 -0.09610 0.61257 D62 2.26745 -0.00022 0.00000 -0.13085 -0.12870 2.13875 D63 0.23804 -0.00016 0.00000 -0.13159 -0.13204 0.10600 D64 -1.85771 -0.00083 0.00000 -0.15791 -0.15723 -2.01494 D65 0.23288 -0.00052 0.00000 -0.13397 -0.13326 0.09962 D66 -1.79653 -0.00046 0.00000 -0.13472 -0.13660 -1.93313 D67 2.39091 -0.00113 0.00000 -0.16104 -0.16180 2.22911 D68 -1.94599 0.00010 0.00000 -0.11665 -0.11412 -2.06010 D69 2.30779 0.00016 0.00000 -0.11740 -0.11746 2.19033 D70 0.21204 -0.00051 0.00000 -0.14371 -0.14265 0.06939 D71 -3.12585 -0.00035 0.00000 0.06876 0.06938 -3.05647 D72 -1.36519 0.00044 0.00000 0.11382 0.11340 -1.25179 D73 1.37415 0.00029 0.00000 0.10525 0.10629 1.48043 D74 -1.10003 -0.00039 0.00000 0.05720 0.05834 -1.04169 D75 0.66063 0.00040 0.00000 0.10226 0.10236 0.76299 D76 -2.88322 0.00026 0.00000 0.09370 0.09524 -2.78798 D77 1.06314 -0.00072 0.00000 0.06188 0.06169 1.12482 D78 2.82379 0.00008 0.00000 0.10694 0.10571 2.92950 D79 -0.72005 -0.00007 0.00000 0.09837 0.09859 -0.62147 D80 1.52275 -0.00073 0.00000 -0.04369 -0.04633 1.47642 D81 1.75620 -0.00099 0.00000 -0.13077 -0.13881 1.61739 D82 -2.70201 -0.00040 0.00000 -0.03073 -0.02956 -2.73157 D83 -2.46856 -0.00066 0.00000 -0.11781 -0.12205 -2.59061 D84 -0.66831 -0.00014 0.00000 -0.03082 -0.02948 -0.69779 D85 -0.43486 -0.00041 0.00000 -0.11790 -0.12196 -0.55682 D86 -1.33115 0.00117 0.00000 0.08552 0.08573 -1.24542 D87 -3.09472 0.00067 0.00000 0.09324 0.09336 -3.00136 D88 0.39798 0.00050 0.00000 0.12270 0.12161 0.51959 D89 0.82189 0.00027 0.00000 0.07551 0.07640 0.89829 D90 -0.94168 -0.00023 0.00000 0.08322 0.08403 -0.85765 D91 2.55102 -0.00041 0.00000 0.11269 0.11227 2.66330 D92 2.84221 0.00034 0.00000 0.06088 0.06109 2.90331 D93 1.07864 -0.00016 0.00000 0.06859 0.06872 1.14736 D94 -1.71184 -0.00033 0.00000 0.09806 0.09697 -1.61487 D95 1.14634 -0.00070 0.00000 -0.00508 -0.00758 1.13876 D96 -1.81882 -0.00044 0.00000 -0.01250 -0.01440 -1.83322 D97 -0.55254 -0.00028 0.00000 -0.04183 -0.04113 -0.59366 D98 2.76548 -0.00002 0.00000 -0.04926 -0.04795 2.71754 D99 2.95425 -0.00045 0.00000 -0.01415 -0.01466 2.93960 D100 -0.01091 -0.00019 0.00000 -0.02157 -0.02148 -0.03239 D101 1.81190 0.00042 0.00000 0.00496 0.00749 1.81940 D102 -1.15441 0.00053 0.00000 -0.00352 -0.00047 -1.15488 D103 -2.70210 0.00011 0.00000 -0.00644 -0.00809 -2.71019 D104 0.61478 0.00023 0.00000 -0.01491 -0.01605 0.59872 D105 0.02214 -0.00002 0.00000 -0.01336 -0.01386 0.00829 D106 -2.94417 0.00010 0.00000 -0.02184 -0.02182 -2.96599 D107 0.03154 0.00004 0.00000 -0.01189 -0.01183 0.01972 D108 2.99719 -0.00019 0.00000 -0.00429 -0.00483 2.99236 D109 -2.93576 0.00016 0.00000 -0.02001 -0.01947 -2.95522 D110 0.02989 -0.00007 0.00000 -0.01242 -0.01247 0.01742 Item Value Threshold Converged? Maximum Force 0.008098 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.351127 0.001800 NO RMS Displacement 0.082590 0.001200 NO Predicted change in Energy=-2.554623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.650664 0.539773 -3.364747 2 6 0 -9.967170 0.065607 -3.537702 3 8 0 -10.119143 -1.145229 -3.590553 4 6 0 -8.708003 1.951740 -3.366685 5 8 0 -7.639314 2.532657 -3.248268 6 6 0 -10.111071 2.387540 -3.516977 7 1 0 -10.317255 3.361248 -3.965542 8 6 0 -10.879599 1.234251 -3.597387 9 1 0 -11.849844 1.149931 -4.106775 10 6 0 -11.903957 3.526774 -1.770022 11 1 0 -12.263117 4.096808 -0.867337 12 1 0 -12.078748 4.192709 -2.661507 13 6 0 -12.711529 2.239151 -1.898759 14 1 0 -13.221257 2.196834 -2.906955 15 1 0 -13.536380 2.225777 -1.133648 16 6 0 -11.883567 1.006549 -1.726694 17 1 0 -12.384950 0.047464 -1.944883 18 6 0 -10.439123 3.293336 -1.592844 19 1 0 -9.786116 4.177812 -1.702392 20 6 0 -9.997130 2.196705 -0.850636 21 1 0 -9.009147 2.203862 -0.365953 22 6 0 -10.749572 1.020570 -0.910101 23 1 0 -10.369066 0.091975 -0.458139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409941 0.000000 3 O 2.246475 1.221480 0.000000 4 C 1.413131 2.274256 3.410666 0.000000 5 O 2.237852 3.404265 4.448995 1.222123 0.000000 6 C 2.360128 2.326479 3.533544 1.476858 2.490552 7 H 3.331546 3.341684 4.526389 2.221493 2.893512 8 C 2.346182 1.483853 2.498053 2.298661 3.508161 9 H 3.340306 2.245899 2.920543 3.325927 4.514148 10 C 4.695661 4.342294 5.322359 3.904381 4.621760 11 H 5.651492 5.352831 6.284225 4.846328 5.430926 12 H 5.058680 4.717992 5.761663 4.108667 4.775839 13 C 4.639788 3.865480 4.586574 4.273831 5.256871 14 H 4.883210 3.940692 4.610836 4.543224 5.602442 15 H 5.629443 4.815088 5.392363 5.326798 6.272255 16 C 3.654142 2.799589 3.349225 3.696912 4.760029 17 H 4.025329 2.895352 3.043785 4.378096 5.513262 18 C 3.730996 3.797821 4.877918 2.818363 3.340358 19 H 4.157884 4.506814 5.657811 2.981207 3.115290 20 C 3.298356 3.429694 4.323258 2.837668 3.379468 21 H 3.448256 3.943341 4.779806 3.026326 3.208160 22 C 3.265251 2.903170 3.503277 3.327144 4.174582 23 H 3.406142 3.105789 3.377152 3.831122 4.603618 6 7 8 9 10 6 C 0.000000 7 H 1.091710 0.000000 8 C 1.388227 2.230669 0.000000 9 H 2.214242 2.694197 1.099073 0.000000 10 C 2.750299 2.713915 3.105516 3.333576 0.000000 11 H 3.817524 3.731796 4.190647 4.398731 1.126399 12 H 2.803965 2.344077 3.326605 3.376344 1.126396 13 C 3.066436 3.356075 2.692792 2.608493 1.525358 14 H 3.175177 3.302983 2.624238 2.101511 2.190122 15 H 4.176023 4.435277 3.756543 3.583480 2.182285 16 C 2.872975 3.606990 2.135249 2.384634 2.520680 17 H 3.621872 4.397680 2.530872 2.485065 3.516750 18 C 2.151830 2.376796 2.907239 3.592237 1.493862 19 H 2.569706 2.463886 3.667596 4.382704 2.216681 20 C 2.675589 3.340851 3.041334 3.889824 2.500069 21 H 3.343191 4.000966 3.857577 4.813946 3.478711 22 C 3.011991 3.873163 2.698902 3.383202 2.890178 23 H 3.833102 4.795071 3.379396 4.077318 3.984316 11 12 13 14 15 11 H 0.000000 12 H 1.806166 0.000000 13 C 2.171588 2.190567 0.000000 14 H 2.947537 2.312810 1.130518 0.000000 15 H 2.278788 2.885804 1.125146 1.801321 0.000000 16 C 3.229900 3.326197 1.494803 2.144577 2.137759 17 H 4.192032 4.217863 2.216365 2.498956 2.594021 18 C 2.121057 2.153900 2.523632 3.266416 3.308103 19 H 2.615227 2.485213 3.514969 4.144326 4.265957 20 C 2.957257 3.405352 2.910039 3.824061 3.550667 21 H 3.797756 4.318279 4.007290 4.919208 4.591914 22 C 3.428686 3.859611 2.512302 3.388252 3.044470 23 H 4.448995 4.959220 3.488967 4.308379 3.878312 16 17 18 19 20 16 C 0.000000 17 H 1.104009 0.000000 18 C 2.708086 3.800771 0.000000 19 H 3.802209 4.885950 1.104860 0.000000 20 C 2.396371 3.393862 1.396005 2.166748 0.000000 21 H 3.398156 4.305708 2.176475 2.507235 1.100490 22 C 1.397486 2.166143 2.393320 3.394723 1.397497 23 H 2.177015 2.505231 3.397231 4.310691 2.173081 21 22 23 21 H 0.000000 22 C 2.173788 0.000000 23 H 2.513552 1.100611 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.144977 -0.055597 0.224921 2 6 0 -1.505015 1.112710 -0.237076 3 8 0 -2.015695 2.181233 0.062051 4 6 0 -1.409607 -1.159400 -0.262718 5 8 0 -1.843224 -2.264290 0.028449 6 6 0 -0.248212 -0.674807 -1.035660 7 1 0 0.165294 -1.308838 -1.822329 8 6 0 -0.295969 0.712097 -0.998348 9 1 0 0.122802 1.384312 -1.760397 10 6 0 2.453015 -0.650818 -0.518996 11 1 0 3.427594 -0.957350 -0.044644 12 1 0 2.479717 -1.026559 -1.580539 13 6 0 2.344334 0.870450 -0.493520 14 1 0 2.209859 1.270137 -1.542442 15 1 0 3.304117 1.317083 -0.112354 16 6 0 1.219114 1.365019 0.357197 17 1 0 1.006729 2.447134 0.304701 18 6 0 1.359217 -1.336571 0.232651 19 1 0 1.267462 -2.426530 0.076810 20 6 0 0.854893 -0.761397 1.400410 21 1 0 0.373418 -1.380276 2.172582 22 6 0 0.794265 0.633084 1.469286 23 1 0 0.277963 1.127923 2.305892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600294 0.8675868 0.6557721 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4878748122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.027211 0.001444 -0.014095 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.498589008652E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9989 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 8 -0.000460941 0.000205039 -0.001813746 2 6 0.003182097 -0.004213357 0.003497728 3 8 0.001896469 0.002598986 -0.000419462 4 6 0.016924590 -0.001585447 0.002796855 5 8 -0.000895600 -0.001825161 -0.000614254 6 6 0.007991105 0.022657967 0.001357909 7 1 -0.003042636 0.001334156 -0.001199455 8 6 -0.026869324 -0.016647482 -0.005304179 9 1 0.002704044 -0.000928883 -0.000231266 10 6 0.001061282 -0.001073420 -0.001384551 11 1 0.000005604 -0.000055934 -0.000491475 12 1 -0.000098176 -0.002612272 0.001895643 13 6 0.001312873 -0.001319580 -0.004404590 14 1 0.000918734 0.002068249 0.004263374 15 1 0.001723149 0.000309801 0.000609623 16 6 -0.000095712 0.000263980 0.000898920 17 1 -0.000367310 0.000885731 0.000890866 18 6 -0.000515705 0.000299448 0.000504379 19 1 -0.001078751 -0.001377474 -0.000521345 20 6 -0.003103180 -0.002257393 0.000247751 21 1 -0.000192881 0.000134002 0.000024015 22 6 -0.000807356 0.003023761 -0.000260436 23 1 -0.000192375 0.000115284 -0.000342303 ------------------------------------------------------------------- Cartesian Forces: Max 0.026869324 RMS 0.005488299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019106510 RMS 0.002162275 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06940 -0.00062 0.00209 0.00379 0.00468 Eigenvalues --- 0.00669 0.00880 0.01059 0.01085 0.01260 Eigenvalues --- 0.01551 0.01696 0.01995 0.02082 0.02225 Eigenvalues --- 0.02406 0.02463 0.02766 0.02817 0.02829 Eigenvalues --- 0.02954 0.03185 0.03246 0.03351 0.03619 Eigenvalues --- 0.04223 0.04684 0.05162 0.05433 0.05756 Eigenvalues --- 0.07463 0.08332 0.08528 0.10458 0.10590 Eigenvalues --- 0.10683 0.11692 0.14607 0.15189 0.16572 Eigenvalues --- 0.19460 0.25619 0.27878 0.28348 0.28537 Eigenvalues --- 0.31345 0.31961 0.33261 0.36009 0.37162 Eigenvalues --- 0.38093 0.39637 0.41435 0.41903 0.42868 Eigenvalues --- 0.43737 0.45668 0.49942 0.55335 0.67209 Eigenvalues --- 0.76137 1.00392 1.09720 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D88 D98 1 -0.55229 -0.53162 0.24361 0.12952 -0.12777 D97 D103 R23 A39 D104 1 -0.12080 0.11313 0.10233 0.09981 0.09964 RFO step: Lambda0=4.991004953D-04 Lambda=-4.36382094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.04803193 RMS(Int)= 0.00221981 Iteration 2 RMS(Cart)= 0.00214056 RMS(Int)= 0.00078479 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00078478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66440 0.00334 0.00000 0.00174 0.00215 2.66655 R2 2.67043 0.00161 0.00000 -0.00636 -0.00593 2.66450 R3 2.30826 -0.00279 0.00000 -0.00180 -0.00180 2.30647 R4 2.80408 0.00476 0.00000 -0.00041 -0.00059 2.80348 R5 2.30948 -0.00171 0.00000 -0.00455 -0.00455 2.30492 R6 2.79086 0.01362 0.00000 0.05026 0.05012 2.84098 R7 2.06303 0.00118 0.00000 0.00370 0.00289 2.06593 R8 2.62337 0.01911 0.00000 0.03830 0.03644 2.65981 R9 4.06637 -0.00083 0.00000 0.02057 0.02147 4.08783 R10 4.42966 -0.00027 0.00000 -0.13931 -0.13889 4.29078 R11 2.07695 -0.00204 0.00000 -0.00490 -0.00424 2.07271 R12 4.95909 -0.00143 0.00000 0.13505 0.13298 5.09207 R13 4.03504 0.00011 0.00000 0.09706 0.09657 4.13161 R14 3.97128 0.00092 0.00000 0.07720 0.07803 4.04931 R15 2.12859 -0.00042 0.00000 0.00001 0.00001 2.12860 R16 2.12858 -0.00259 0.00000 -0.00551 -0.00529 2.12329 R17 2.88251 0.00028 0.00000 -0.00626 -0.00526 2.87725 R18 2.82299 -0.00144 0.00000 0.00062 0.00040 2.82339 R19 2.13637 -0.00180 0.00000 -0.00034 0.00088 2.13725 R20 2.12622 -0.00085 0.00000 0.00188 0.00188 2.12810 R21 2.82477 -0.00210 0.00000 -0.00901 -0.00881 2.81596 R22 2.08628 -0.00078 0.00000 -0.00364 -0.00364 2.08264 R23 2.64087 -0.00174 0.00000 -0.01247 -0.01238 2.62849 R24 2.08788 -0.00169 0.00000 -0.02020 -0.02020 2.06768 R25 2.63807 -0.00039 0.00000 -0.00493 -0.00470 2.63337 R26 2.07963 -0.00016 0.00000 0.00030 0.00030 2.07993 R27 2.64089 -0.00188 0.00000 0.00364 0.00398 2.64486 R28 2.07985 -0.00030 0.00000 0.00040 0.00040 2.08025 A1 1.87336 0.00607 0.00000 0.01403 0.01408 1.88744 A2 2.04300 -0.00239 0.00000 -0.02037 -0.02010 2.02290 A3 1.89044 0.00131 0.00000 0.01091 0.01033 1.90077 A4 2.34965 0.00108 0.00000 0.00957 0.00984 2.35949 A5 2.02565 0.00029 0.00000 0.00752 0.00774 2.03339 A6 1.91084 -0.00325 0.00000 -0.01173 -0.01222 1.89862 A7 2.34669 0.00296 0.00000 0.00422 0.00444 2.35113 A8 2.07651 0.00194 0.00000 0.01196 0.01139 2.08790 A9 1.86157 -0.00110 0.00000 -0.00440 -0.00402 1.85755 A10 1.74980 0.00254 0.00000 0.05618 0.05668 1.80648 A11 2.23016 -0.00100 0.00000 -0.02610 -0.02696 2.20320 A12 1.53396 0.00123 0.00000 0.01604 0.01558 1.54954 A13 1.89347 -0.00299 0.00000 -0.02912 -0.02971 1.86376 A14 1.80258 -0.00177 0.00000 -0.03300 -0.03436 1.76822 A15 1.88761 -0.00300 0.00000 -0.00836 -0.00779 1.87982 A16 2.09561 0.00124 0.00000 0.00100 0.00073 2.09634 A17 2.54454 0.00304 0.00000 -0.05010 -0.04932 2.49522 A18 1.74152 0.00254 0.00000 -0.00651 -0.00545 1.73607 A19 2.18866 0.00140 0.00000 0.00412 0.00372 2.19238 A20 1.74571 -0.00047 0.00000 0.06222 0.06104 1.80675 A21 1.87354 -0.00132 0.00000 0.01430 0.01395 1.88749 A22 1.55359 -0.00006 0.00000 -0.00116 -0.00169 1.55190 A23 0.91355 -0.00048 0.00000 -0.02034 -0.01987 0.89368 A24 1.86042 -0.00009 0.00000 -0.00298 -0.00359 1.85682 A25 1.90288 -0.00132 0.00000 0.00195 0.00136 1.90424 A26 1.87202 -0.00019 0.00000 -0.00050 0.00089 1.87291 A27 1.92849 0.00045 0.00000 -0.01596 -0.01323 1.91526 A28 1.91603 -0.00021 0.00000 0.00280 0.00165 1.91768 A29 1.97931 0.00125 0.00000 0.01417 0.01234 1.99164 A30 1.68502 0.00172 0.00000 0.07032 0.06975 1.75477 A31 1.92365 0.00129 0.00000 0.00159 0.00393 1.92758 A32 1.91853 -0.00128 0.00000 -0.01198 -0.01255 1.90598 A33 1.97481 0.00007 0.00000 0.00097 -0.00016 1.97465 A34 1.84985 -0.00009 0.00000 0.00757 0.00740 1.85725 A35 1.89814 0.00031 0.00000 0.02536 0.02366 1.92179 A36 1.89440 -0.00032 0.00000 -0.02310 -0.02243 1.87197 A37 1.41621 0.00022 0.00000 -0.04618 -0.04655 1.36966 A38 1.80654 -0.00011 0.00000 -0.04885 -0.05123 1.75531 A39 1.64251 -0.00007 0.00000 -0.02128 -0.02233 1.62018 A40 1.70422 -0.00040 0.00000 0.01547 0.01571 1.71993 A41 1.70049 0.00120 0.00000 -0.00468 -0.00443 1.69606 A42 2.02868 0.00055 0.00000 -0.00615 -0.00648 2.02219 A43 2.10418 -0.00116 0.00000 0.00000 0.00036 2.10454 A44 2.08601 0.00032 0.00000 0.01004 0.01010 2.09611 A45 1.68023 0.00049 0.00000 -0.02304 -0.02401 1.65622 A46 1.72968 -0.00179 0.00000 -0.01576 -0.01552 1.71416 A47 1.66741 0.00166 0.00000 0.01007 0.01041 1.67783 A48 2.02939 0.00090 0.00000 -0.00997 -0.01017 2.01922 A49 2.09010 -0.00215 0.00000 0.00786 0.00753 2.09762 A50 2.08799 0.00106 0.00000 0.01371 0.01383 2.10182 A51 2.10981 -0.00053 0.00000 -0.00298 -0.00277 2.10705 A52 2.05785 0.00076 0.00000 0.00602 0.00561 2.06346 A53 2.10318 -0.00013 0.00000 -0.00283 -0.00261 2.10057 A54 2.06033 0.00147 0.00000 0.00538 0.00482 2.06515 A55 2.10834 -0.00093 0.00000 -0.00180 -0.00154 2.10680 A56 2.10186 -0.00043 0.00000 -0.00313 -0.00282 2.09903 D1 3.11573 0.00074 0.00000 0.00280 0.00337 3.11909 D2 -0.03826 0.00093 0.00000 0.00982 0.00995 -0.02831 D3 -3.12105 -0.00065 0.00000 0.00063 0.00085 -3.12019 D4 0.02163 -0.00120 0.00000 -0.00803 -0.00812 0.01351 D5 0.04198 -0.00062 0.00000 -0.00913 -0.00896 0.03302 D6 2.71955 -0.00101 0.00000 -0.01441 -0.01445 2.70510 D7 -2.46960 0.00185 0.00000 -0.05021 -0.04828 -2.51789 D8 -1.91311 0.00071 0.00000 -0.01943 -0.01952 -1.93263 D9 -3.11512 -0.00041 0.00000 -0.00065 -0.00086 -3.11598 D10 -0.43755 -0.00080 0.00000 -0.00593 -0.00636 -0.44391 D11 0.65648 0.00205 0.00000 -0.04173 -0.04019 0.61629 D12 1.21297 0.00091 0.00000 -0.01095 -0.01142 1.20154 D13 -2.67839 0.00156 0.00000 0.04459 0.04581 -2.63257 D14 0.00457 0.00088 0.00000 0.00232 0.00250 0.00706 D15 1.97656 -0.00172 0.00000 -0.00835 -0.00840 1.96815 D16 0.46456 0.00087 0.00000 0.03369 0.03452 0.49908 D17 -3.13567 0.00019 0.00000 -0.00858 -0.00880 3.13872 D18 -1.16368 -0.00241 0.00000 -0.01925 -0.01970 -1.18338 D19 -2.44065 -0.00271 0.00000 -0.11140 -0.11185 -2.55250 D20 1.26738 -0.00212 0.00000 -0.06898 -0.06917 1.19821 D21 -0.68555 0.00101 0.00000 -0.03736 -0.03665 -0.72220 D22 -0.02770 -0.00014 0.00000 0.00422 0.00397 -0.02373 D23 -2.67413 0.00043 0.00000 0.01118 0.01112 -2.66302 D24 2.77085 0.00028 0.00000 -0.00591 -0.00522 2.76563 D25 1.83703 0.00089 0.00000 -0.00049 0.00046 1.83750 D26 2.60178 0.00012 0.00000 -0.02882 -0.02901 2.57276 D27 -0.04466 0.00069 0.00000 -0.02185 -0.02186 -0.06653 D28 -0.88286 0.00054 0.00000 -0.03895 -0.03820 -0.92107 D29 -1.81668 0.00115 0.00000 -0.03352 -0.03252 -1.84920 D30 -1.89902 -0.00129 0.00000 -0.04539 -0.04586 -1.94488 D31 1.73773 -0.00072 0.00000 -0.03843 -0.03871 1.69902 D32 0.89953 -0.00087 0.00000 -0.05552 -0.05505 0.84448 D33 -0.03429 -0.00026 0.00000 -0.05009 -0.04936 -0.08365 D34 -3.01502 0.00190 0.00000 0.02220 0.02317 -2.99186 D35 1.20961 0.00123 0.00000 0.04133 0.04191 1.25152 D36 -0.90643 0.00011 0.00000 0.02799 0.02841 -0.87802 D37 1.18990 -0.00044 0.00000 0.00375 0.00307 1.19297 D38 -0.86865 -0.00112 0.00000 0.02288 0.02181 -0.84684 D39 -2.98469 -0.00224 0.00000 0.00954 0.00831 -2.97638 D40 -1.06769 0.00081 0.00000 0.03204 0.03240 -1.03530 D41 -3.12624 0.00014 0.00000 0.05117 0.05114 -3.07510 D42 1.04090 -0.00098 0.00000 0.03783 0.03764 1.07854 D43 0.35092 -0.00069 0.00000 0.08594 0.08650 0.43743 D44 1.28556 -0.00176 0.00000 0.08964 0.08790 1.37347 D45 -1.25134 0.00120 0.00000 0.06020 0.06040 -1.19094 D46 0.56806 -0.00010 0.00000 0.03179 0.03123 0.59930 D47 3.11123 -0.00230 0.00000 0.03677 0.03798 -3.13397 D48 -1.12676 -0.00182 0.00000 0.02882 0.02933 -1.09743 D49 0.98955 -0.00130 0.00000 0.04174 0.04246 1.03201 D50 1.14517 0.00036 0.00000 0.04406 0.04439 1.18957 D51 -3.09282 0.00084 0.00000 0.03611 0.03574 -3.05708 D52 -0.97651 0.00136 0.00000 0.04903 0.04887 -0.92764 D53 -1.07114 -0.00084 0.00000 0.03705 0.03799 -1.03315 D54 0.97406 -0.00035 0.00000 0.02909 0.02933 1.00339 D55 3.09036 0.00017 0.00000 0.04201 0.04246 3.13283 D56 -0.41487 0.00010 0.00000 -0.01943 -0.01856 -0.43344 D57 1.63032 0.00059 0.00000 -0.02738 -0.02722 1.60310 D58 -2.53656 0.00111 0.00000 -0.01446 -0.01408 -2.55064 D59 2.63470 -0.00086 0.00000 -0.06809 -0.07036 2.56435 D60 -1.58323 -0.00226 0.00000 -0.07612 -0.07783 -1.66106 D61 0.61257 -0.00049 0.00000 -0.06729 -0.07027 0.54229 D62 2.13875 -0.00072 0.00000 -0.13304 -0.13248 2.00627 D63 0.10600 -0.00062 0.00000 -0.13610 -0.13633 -0.03033 D64 -2.01494 0.00067 0.00000 -0.09837 -0.09881 -2.11374 D65 0.09962 -0.00008 0.00000 -0.12140 -0.12140 -0.02178 D66 -1.93313 0.00002 0.00000 -0.12445 -0.12526 -2.05839 D67 2.22911 0.00131 0.00000 -0.08673 -0.08773 2.14138 D68 -2.06010 -0.00108 0.00000 -0.12326 -0.12239 -2.18249 D69 2.19033 -0.00097 0.00000 -0.12632 -0.12624 2.06409 D70 0.06939 0.00032 0.00000 -0.08860 -0.08872 -0.01933 D71 -3.05647 0.00131 0.00000 0.10446 0.10382 -2.95264 D72 -1.25179 -0.00026 0.00000 0.07192 0.07164 -1.18015 D73 1.48043 -0.00047 0.00000 0.10482 0.10458 1.58501 D74 -1.04169 0.00099 0.00000 0.10210 0.10091 -0.94078 D75 0.76299 -0.00058 0.00000 0.06957 0.06873 0.83171 D76 -2.78798 -0.00079 0.00000 0.10246 0.10167 -2.68631 D77 1.12482 0.00233 0.00000 0.09366 0.09381 1.21863 D78 2.92950 0.00076 0.00000 0.06112 0.06162 2.99112 D79 -0.62147 0.00055 0.00000 0.09402 0.09456 -0.52690 D80 1.47642 0.00087 0.00000 -0.03911 -0.04032 1.43610 D81 1.61739 0.00110 0.00000 -0.08655 -0.08607 1.53132 D82 -2.73157 -0.00002 0.00000 -0.04815 -0.04889 -2.78046 D83 -2.59061 0.00021 0.00000 -0.09559 -0.09464 -2.68524 D84 -0.69779 -0.00029 0.00000 -0.05867 -0.05942 -0.75721 D85 -0.55682 -0.00005 0.00000 -0.10610 -0.10517 -0.66199 D86 -1.24542 -0.00186 0.00000 0.05974 0.05913 -1.18629 D87 -3.00136 -0.00146 0.00000 0.05427 0.05384 -2.94752 D88 0.51959 -0.00071 0.00000 0.04113 0.04031 0.55991 D89 0.89829 0.00007 0.00000 0.08089 0.08175 0.98004 D90 -0.85765 0.00047 0.00000 0.07542 0.07646 -0.78119 D91 2.66330 0.00122 0.00000 0.06228 0.06294 2.72624 D92 2.90331 -0.00005 0.00000 0.09095 0.09072 2.99402 D93 1.14736 0.00035 0.00000 0.08549 0.08543 1.23279 D94 -1.61487 0.00111 0.00000 0.07235 0.07191 -1.54297 D95 1.13876 0.00085 0.00000 -0.00882 -0.00917 1.12959 D96 -1.83322 0.00013 0.00000 -0.01157 -0.01199 -1.84522 D97 -0.59366 0.00045 0.00000 0.01926 0.01986 -0.57380 D98 2.71754 -0.00027 0.00000 0.01651 0.01704 2.73458 D99 2.93960 0.00120 0.00000 0.00925 0.00943 2.94903 D100 -0.03239 0.00048 0.00000 0.00649 0.00661 -0.02578 D101 1.81940 -0.00093 0.00000 -0.01536 -0.01485 1.80454 D102 -1.15488 -0.00161 0.00000 -0.01653 -0.01621 -1.17110 D103 -2.71019 0.00019 0.00000 -0.03467 -0.03518 -2.74536 D104 0.59872 -0.00049 0.00000 -0.03585 -0.03654 0.56218 D105 0.00829 -0.00010 0.00000 -0.00626 -0.00636 0.00193 D106 -2.96599 -0.00078 0.00000 -0.00743 -0.00772 -2.97371 D107 0.01972 -0.00027 0.00000 -0.02371 -0.02358 -0.00387 D108 2.99236 0.00039 0.00000 -0.02083 -0.02064 2.97171 D109 -2.95522 -0.00091 0.00000 -0.02486 -0.02492 -2.98014 D110 0.01742 -0.00024 0.00000 -0.02198 -0.02198 -0.00456 Item Value Threshold Converged? Maximum Force 0.019107 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.208821 0.001800 NO RMS Displacement 0.048169 0.001200 NO Predicted change in Energy=-2.499372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.648228 0.521624 -3.427180 2 6 0 -9.982297 0.089176 -3.583347 3 8 0 -10.145821 -1.117792 -3.661966 4 6 0 -8.645675 1.930970 -3.384620 5 8 0 -7.557158 2.470264 -3.275105 6 6 0 -10.061916 2.421388 -3.502569 7 1 0 -10.260420 3.395574 -3.957250 8 6 0 -10.872937 1.275451 -3.603376 9 1 0 -11.846495 1.224178 -4.105963 10 6 0 -11.915122 3.503533 -1.812086 11 1 0 -12.308619 4.150049 -0.977840 12 1 0 -12.062725 4.086271 -2.761351 13 6 0 -12.724724 2.215279 -1.868457 14 1 0 -13.302752 2.154134 -2.838647 15 1 0 -13.489799 2.222117 -1.042138 16 6 0 -11.892303 0.992262 -1.690044 17 1 0 -12.391330 0.034685 -1.910520 18 6 0 -10.456241 3.297263 -1.564338 19 1 0 -9.827635 4.187259 -1.664161 20 6 0 -10.020106 2.205544 -0.816122 21 1 0 -9.040590 2.222887 -0.314446 22 6 0 -10.759163 1.018912 -0.883826 23 1 0 -10.363668 0.092814 -0.439151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411077 0.000000 3 O 2.232845 1.220530 0.000000 4 C 1.409991 2.284350 3.409151 0.000000 5 O 2.238472 3.412607 4.441282 1.219714 0.000000 6 C 2.369241 2.334968 3.543761 1.503382 2.515540 7 H 3.337623 3.339075 4.524466 2.253967 2.937541 8 C 2.355553 1.483539 2.501947 2.332006 3.539736 9 H 3.344135 2.244235 2.928181 3.356357 4.543288 10 C 4.708812 4.304766 5.282909 3.954124 4.711679 11 H 5.706418 5.356410 6.295425 4.912643 5.538546 12 H 4.980846 4.580461 5.618532 4.087788 4.814100 13 C 4.681443 3.870668 4.580041 4.360988 5.361661 14 H 4.967500 3.980459 4.620559 4.694278 5.770813 15 H 5.658703 4.828017 5.403765 5.388648 6.343812 16 C 3.709874 2.836949 3.375056 3.780655 4.846688 17 H 4.067946 2.933387 3.072145 4.449584 5.582415 18 C 3.800429 3.820057 4.897868 2.908320 3.466314 19 H 4.235105 4.527855 5.677678 3.073735 3.270822 20 C 3.396360 3.483960 4.377122 2.926026 3.490385 21 H 3.568944 4.015625 4.856703 3.109202 3.320733 22 C 3.342454 2.958943 3.558055 3.398919 4.251761 23 H 3.472022 3.167243 3.449574 3.873771 4.644502 6 7 8 9 10 6 C 0.000000 7 H 1.093241 0.000000 8 C 1.407512 2.235023 0.000000 9 H 2.232066 2.693085 1.096830 0.000000 10 C 2.731875 2.711350 3.042897 3.234507 0.000000 11 H 3.796077 3.693404 4.149451 4.308066 1.126406 12 H 2.706377 2.270581 3.166278 3.169592 1.123599 13 C 3.131030 3.439323 2.705982 2.600000 1.522574 14 H 3.318921 3.471056 2.694605 2.142800 2.190941 15 H 4.224194 4.505971 3.782075 3.617092 2.171280 16 C 2.945839 3.684993 2.186354 2.427457 2.514339 17 H 3.695557 4.474981 2.590517 2.555720 3.502766 18 C 2.163189 2.402922 2.901557 3.562350 1.494075 19 H 2.559869 2.464209 3.651279 4.337976 2.201582 20 C 2.695429 3.367582 3.059605 3.888680 2.503559 21 H 3.353601 4.016615 3.882292 4.821423 3.485099 22 C 3.051378 3.917040 2.733992 3.406845 2.893311 23 H 3.859773 4.826583 3.416183 4.113912 3.990610 11 12 13 14 15 11 H 0.000000 12 H 1.801512 0.000000 13 C 2.170179 2.176261 0.000000 14 H 2.904235 2.297128 1.130984 0.000000 15 H 2.261912 2.909864 1.126140 1.807499 0.000000 16 C 3.263767 3.278664 1.490144 2.158380 2.117622 17 H 4.220540 4.152980 2.206334 2.486800 2.597225 18 C 2.121917 2.153176 2.531638 3.321631 3.260538 19 H 2.574433 2.491917 3.510493 4.193978 4.202397 20 C 3.007416 3.390184 2.902148 3.856037 3.477087 21 H 3.851501 4.311942 3.998481 4.954023 4.508325 22 C 3.494806 3.825319 2.502843 3.402925 2.988166 23 H 4.531466 4.922105 3.481718 4.317967 3.830173 16 17 18 19 20 16 C 0.000000 17 H 1.102085 0.000000 18 C 2.718658 3.809045 0.000000 19 H 3.804146 4.886419 1.094168 0.000000 20 C 2.396021 3.396033 1.393518 2.164119 0.000000 21 H 3.396906 4.308496 2.172690 2.509966 1.100650 22 C 1.390936 2.164896 2.397027 3.393389 1.399602 23 H 2.170361 2.505938 3.397515 4.307257 2.173424 21 22 23 21 H 0.000000 22 C 2.174222 0.000000 23 H 2.510637 1.100823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.172885 0.037676 0.218823 2 6 0 -1.458701 1.162726 -0.245226 3 8 0 -1.927879 2.250498 0.048573 4 6 0 -1.509642 -1.121031 -0.234587 5 8 0 -2.015956 -2.189885 0.063571 6 6 0 -0.293930 -0.708150 -1.016721 7 1 0 0.074864 -1.350037 -1.821177 8 6 0 -0.266274 0.698940 -0.996163 9 1 0 0.184608 1.340189 -1.763328 10 6 0 2.405461 -0.701599 -0.596730 11 1 0 3.402871 -1.085882 -0.241357 12 1 0 2.314370 -1.005562 -1.674591 13 6 0 2.388866 0.816968 -0.487599 14 1 0 2.312151 1.285938 -1.513906 15 1 0 3.365354 1.167586 -0.049731 16 6 0 1.300681 1.328955 0.392316 17 1 0 1.124370 2.416232 0.355796 18 6 0 1.351865 -1.383371 0.214062 19 1 0 1.243736 -2.458734 0.043456 20 6 0 0.897602 -0.807640 1.398997 21 1 0 0.426348 -1.424419 2.179339 22 6 0 0.869606 0.588831 1.488261 23 1 0 0.371885 1.080601 2.338112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534727 0.8455196 0.6440550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4813956540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.001399 -0.005790 0.019420 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.507913928737E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 8 0.000427400 0.002808762 -0.000886823 2 6 0.003267205 0.000089997 0.004133972 3 8 -0.000485530 0.000035427 -0.000655472 4 6 -0.008607671 -0.000253034 0.000931581 5 8 -0.000477521 -0.000271845 -0.000205268 6 6 0.007200346 -0.005967293 -0.001890452 7 1 -0.000649180 0.000402826 0.001899468 8 6 -0.002381187 0.002170184 -0.005627122 9 1 0.001794894 -0.000137162 0.001927152 10 6 0.000725932 0.000780194 -0.000668006 11 1 0.000051019 -0.000292947 -0.000117591 12 1 0.000340648 -0.000280347 0.000478844 13 6 -0.000214125 -0.000376754 -0.001397012 14 1 0.002683379 0.001019261 0.004837112 15 1 -0.000217225 0.000384830 -0.000337453 16 6 -0.000305969 -0.000190843 -0.000130098 17 1 0.000459924 -0.000475170 -0.000250875 18 6 -0.004505292 -0.006318230 0.001465588 19 1 0.003624737 0.003918755 -0.000281348 20 6 -0.001500091 0.002118815 -0.001696732 21 1 -0.000171226 -0.000063857 -0.000054981 22 6 -0.001107151 0.000690426 -0.001346246 23 1 0.000046683 0.000208006 -0.000128237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008607671 RMS 0.002401376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007571733 RMS 0.000940535 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07036 -0.00204 0.00206 0.00379 0.00476 Eigenvalues --- 0.00695 0.00891 0.01067 0.01084 0.01256 Eigenvalues --- 0.01565 0.01696 0.02005 0.02083 0.02226 Eigenvalues --- 0.02410 0.02465 0.02772 0.02821 0.02827 Eigenvalues --- 0.02959 0.03204 0.03238 0.03353 0.03632 Eigenvalues --- 0.04268 0.04683 0.05164 0.05486 0.05750 Eigenvalues --- 0.07468 0.08316 0.08500 0.10462 0.10588 Eigenvalues --- 0.10690 0.11776 0.14574 0.15201 0.16598 Eigenvalues --- 0.19921 0.25781 0.27734 0.28456 0.28551 Eigenvalues --- 0.31332 0.32169 0.33380 0.35735 0.37164 Eigenvalues --- 0.38039 0.39629 0.41427 0.41905 0.42895 Eigenvalues --- 0.43735 0.45772 0.50078 0.55337 0.67096 Eigenvalues --- 0.76145 1.00399 1.09721 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55316 -0.53102 0.24410 -0.12789 0.12286 D97 D103 R23 D104 R25 1 -0.12067 0.11588 0.10439 0.10216 0.09874 RFO step: Lambda0=1.958880337D-05 Lambda=-2.34922386D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.03002393 RMS(Int)= 0.00096936 Iteration 2 RMS(Cart)= 0.00091767 RMS(Int)= 0.00044330 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00044329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66655 -0.00136 0.00000 -0.00492 -0.00479 2.66176 R2 2.66450 -0.00279 0.00000 0.00223 0.00236 2.66685 R3 2.30647 0.00007 0.00000 0.00004 0.00004 2.30651 R4 2.80348 0.00078 0.00000 0.01351 0.01347 2.81695 R5 2.30492 -0.00056 0.00000 0.00227 0.00227 2.30719 R6 2.84098 -0.00757 0.00000 -0.04492 -0.04497 2.79601 R7 2.06593 -0.00022 0.00000 -0.00124 -0.00161 2.06431 R8 2.65981 -0.00261 0.00000 -0.00579 -0.00656 2.65326 R9 4.08783 0.00003 0.00000 0.00712 0.00729 4.09513 R10 4.29078 -0.00028 0.00000 -0.17772 -0.17743 4.11335 R11 2.07271 -0.00227 0.00000 -0.00579 -0.00584 2.06687 R12 5.09207 -0.00056 0.00000 0.14072 0.13959 5.23165 R13 4.13161 -0.00062 0.00000 -0.05466 -0.05405 4.07756 R14 4.04931 0.00065 0.00000 0.12813 0.12836 4.17766 R15 2.12860 -0.00027 0.00000 -0.00151 -0.00151 2.12709 R16 2.12329 -0.00071 0.00000 0.00171 0.00176 2.12505 R17 2.87725 -0.00075 0.00000 0.00396 0.00445 2.88169 R18 2.82339 -0.00136 0.00000 -0.00645 -0.00687 2.81652 R19 2.13725 -0.00342 0.00000 -0.00749 -0.00672 2.13053 R20 2.12810 -0.00010 0.00000 0.00051 0.00051 2.12861 R21 2.81596 -0.00060 0.00000 -0.00031 -0.00013 2.81583 R22 2.08264 0.00025 0.00000 0.00006 0.00006 2.08270 R23 2.62849 -0.00218 0.00000 0.00247 0.00252 2.63101 R24 2.06768 0.00530 0.00000 0.03930 0.03930 2.10697 R25 2.63337 -0.00322 0.00000 -0.00780 -0.00774 2.62562 R26 2.07993 -0.00018 0.00000 -0.00005 -0.00005 2.07988 R27 2.64486 -0.00067 0.00000 -0.00149 -0.00138 2.64348 R28 2.08025 -0.00021 0.00000 -0.00044 -0.00044 2.07981 A1 1.88744 -0.00108 0.00000 -0.00256 -0.00289 1.88455 A2 2.02290 0.00116 0.00000 0.01367 0.01385 2.03675 A3 1.90077 -0.00109 0.00000 -0.00689 -0.00728 1.89350 A4 2.35949 -0.00008 0.00000 -0.00673 -0.00655 2.35294 A5 2.03339 -0.00121 0.00000 -0.01101 -0.01083 2.02256 A6 1.89862 0.00235 0.00000 0.00712 0.00669 1.90532 A7 2.35113 -0.00115 0.00000 0.00379 0.00396 2.35510 A8 2.08790 -0.00031 0.00000 0.00165 0.00192 2.08982 A9 1.85755 0.00042 0.00000 0.00935 0.00937 1.86692 A10 1.80648 0.00001 0.00000 -0.00014 -0.00013 1.80635 A11 2.20320 0.00025 0.00000 0.00909 0.00793 2.21113 A12 1.54954 -0.00054 0.00000 -0.02845 -0.02813 1.52141 A13 1.86376 -0.00013 0.00000 -0.00643 -0.00651 1.85725 A14 1.76822 0.00038 0.00000 0.01674 0.01545 1.78367 A15 1.87982 -0.00059 0.00000 -0.00628 -0.00615 1.87367 A16 2.09634 0.00046 0.00000 0.00855 0.00889 2.10523 A17 2.49522 0.00012 0.00000 -0.01625 -0.01626 2.47896 A18 1.73607 0.00013 0.00000 0.00206 0.00221 1.73828 A19 2.19238 0.00038 0.00000 0.00018 -0.00030 2.19208 A20 1.80675 -0.00003 0.00000 0.01532 0.01491 1.82166 A21 1.88749 0.00025 0.00000 0.00873 0.00868 1.89617 A22 1.55190 -0.00075 0.00000 -0.01334 -0.01334 1.53856 A23 0.89368 -0.00072 0.00000 -0.02242 -0.02281 0.87087 A24 1.85682 -0.00002 0.00000 -0.00130 -0.00166 1.85516 A25 1.90424 0.00005 0.00000 0.00323 0.00334 1.90758 A26 1.87291 0.00008 0.00000 0.00948 0.01015 1.88306 A27 1.91526 0.00014 0.00000 0.00442 0.00584 1.92110 A28 1.91768 0.00015 0.00000 -0.00820 -0.00882 1.90885 A29 1.99164 -0.00038 0.00000 -0.00709 -0.00829 1.98335 A30 1.75477 -0.00015 0.00000 0.04197 0.04162 1.79639 A31 1.92758 0.00002 0.00000 0.00198 0.00322 1.93080 A32 1.90598 -0.00004 0.00000 -0.00003 0.00007 1.90605 A33 1.97465 0.00009 0.00000 0.00168 -0.00029 1.97435 A34 1.85725 -0.00016 0.00000 -0.00149 -0.00215 1.85510 A35 1.92179 -0.00019 0.00000 -0.00750 -0.00707 1.91473 A36 1.87197 0.00027 0.00000 0.00535 0.00624 1.87821 A37 1.36966 0.00050 0.00000 -0.04490 -0.04504 1.32462 A38 1.75531 0.00004 0.00000 -0.05517 -0.05524 1.70007 A39 1.62018 0.00029 0.00000 0.03473 0.03438 1.65456 A40 1.71993 -0.00005 0.00000 -0.01172 -0.01171 1.70823 A41 1.69606 -0.00037 0.00000 -0.00415 -0.00399 1.69207 A42 2.02219 0.00035 0.00000 0.01402 0.01422 2.03642 A43 2.10454 -0.00041 0.00000 -0.01499 -0.01529 2.08924 A44 2.09611 0.00011 0.00000 -0.00570 -0.00575 2.09036 A45 1.65622 0.00037 0.00000 -0.01518 -0.01569 1.64053 A46 1.71416 -0.00002 0.00000 0.00996 0.01017 1.72434 A47 1.67783 -0.00031 0.00000 -0.00791 -0.00752 1.67031 A48 2.01922 -0.00001 0.00000 0.00136 0.00150 2.02072 A49 2.09762 0.00024 0.00000 0.01626 0.01602 2.11364 A50 2.10182 -0.00023 0.00000 -0.01241 -0.01238 2.08944 A51 2.10705 -0.00011 0.00000 0.00180 0.00192 2.10897 A52 2.06346 0.00037 0.00000 -0.00010 -0.00038 2.06308 A53 2.10057 -0.00027 0.00000 -0.00230 -0.00211 2.09846 A54 2.06515 0.00003 0.00000 -0.00259 -0.00289 2.06226 A55 2.10680 0.00008 0.00000 0.00219 0.00235 2.10915 A56 2.09903 -0.00011 0.00000 0.00030 0.00048 2.09951 D1 3.11909 0.00041 0.00000 0.03011 0.02977 -3.13433 D2 -0.02831 0.00062 0.00000 0.03745 0.03715 0.00884 D3 -3.12019 -0.00034 0.00000 -0.03200 -0.03204 3.13096 D4 0.01351 -0.00055 0.00000 -0.04287 -0.04297 -0.02946 D5 0.03302 -0.00042 0.00000 -0.01703 -0.01706 0.01596 D6 2.70510 0.00014 0.00000 -0.01283 -0.01300 2.69210 D7 -2.51789 0.00107 0.00000 -0.00426 -0.00399 -2.52188 D8 -1.93263 -0.00056 0.00000 -0.02548 -0.02554 -1.95817 D9 -3.11598 -0.00015 0.00000 -0.00756 -0.00766 -3.12364 D10 -0.44391 0.00041 0.00000 -0.00336 -0.00360 -0.44751 D11 0.61629 0.00134 0.00000 0.00521 0.00541 0.62170 D12 1.20154 -0.00029 0.00000 -0.01601 -0.01614 1.18541 D13 -2.63257 -0.00040 0.00000 -0.00469 -0.00419 -2.63677 D14 0.00706 0.00031 0.00000 0.03238 0.03246 0.03952 D15 1.96815 0.00034 0.00000 0.02875 0.02874 1.99690 D16 0.49908 -0.00065 0.00000 -0.01847 -0.01818 0.48091 D17 3.13872 0.00006 0.00000 0.01860 0.01847 -3.12599 D18 -1.18338 0.00008 0.00000 0.01497 0.01476 -1.16862 D19 -2.55250 0.00060 0.00000 -0.01675 -0.01735 -2.56984 D20 1.19821 -0.00027 0.00000 -0.06114 -0.06172 1.13648 D21 -0.72220 0.00025 0.00000 -0.03328 -0.03359 -0.75578 D22 -0.02373 0.00005 0.00000 -0.00917 -0.00919 -0.03292 D23 -2.66302 -0.00055 0.00000 -0.01636 -0.01652 -2.67954 D24 2.76563 -0.00070 0.00000 -0.02544 -0.02582 2.73981 D25 1.83750 0.00005 0.00000 -0.00581 -0.00566 1.83183 D26 2.57276 0.00062 0.00000 0.02832 0.02857 2.60133 D27 -0.06653 0.00002 0.00000 0.02112 0.02124 -0.04529 D28 -0.92107 -0.00013 0.00000 0.01205 0.01194 -0.90912 D29 -1.84920 0.00062 0.00000 0.03168 0.03210 -1.81710 D30 -1.94488 -0.00009 0.00000 -0.01029 -0.01026 -1.95514 D31 1.69902 -0.00069 0.00000 -0.01749 -0.01759 1.68143 D32 0.84448 -0.00084 0.00000 -0.02656 -0.02688 0.81760 D33 -0.08365 -0.00009 0.00000 -0.00693 -0.00673 -0.09038 D34 -2.99186 -0.00062 0.00000 -0.01253 -0.01243 -3.00428 D35 1.25152 -0.00068 0.00000 -0.01249 -0.01237 1.23915 D36 -0.87802 -0.00036 0.00000 0.00005 0.00005 -0.87797 D37 1.19297 -0.00015 0.00000 -0.00667 -0.00717 1.18580 D38 -0.84684 -0.00021 0.00000 -0.00663 -0.00712 -0.85396 D39 -2.97638 0.00011 0.00000 0.00591 0.00531 -2.97107 D40 -1.03530 -0.00019 0.00000 -0.00465 -0.00456 -1.03985 D41 -3.07510 -0.00025 0.00000 -0.00461 -0.00450 -3.07961 D42 1.07854 0.00007 0.00000 0.00793 0.00792 1.08646 D43 0.43743 0.00019 0.00000 0.07033 0.07137 0.50880 D44 1.37347 -0.00143 0.00000 0.01566 0.01580 1.38926 D45 -1.19094 0.00013 0.00000 0.03177 0.03228 -1.15866 D46 0.59930 0.00043 0.00000 0.02969 0.03015 0.62945 D47 -3.13397 -0.00067 0.00000 -0.01154 -0.01180 3.13742 D48 -1.09743 -0.00026 0.00000 0.00793 0.00775 -1.08969 D49 1.03201 -0.00025 0.00000 -0.00190 -0.00195 1.03006 D50 1.18957 -0.00015 0.00000 -0.00826 -0.00873 1.18084 D51 -3.05708 0.00026 0.00000 0.01121 0.01081 -3.04627 D52 -0.92764 0.00027 0.00000 0.00138 0.00111 -0.92653 D53 -1.03315 -0.00032 0.00000 -0.00513 -0.00501 -1.03816 D54 1.00339 0.00009 0.00000 0.01434 0.01453 1.01792 D55 3.13283 0.00010 0.00000 0.00451 0.00484 3.13766 D56 -0.43344 0.00030 0.00000 -0.01510 -0.01496 -0.44839 D57 1.60310 0.00071 0.00000 0.00437 0.00459 1.60769 D58 -2.55064 0.00072 0.00000 -0.00546 -0.00511 -2.55575 D59 2.56435 0.00012 0.00000 -0.04234 -0.04295 2.52140 D60 -1.66106 0.00024 0.00000 -0.03692 -0.03686 -1.69793 D61 0.54229 -0.00004 0.00000 -0.04866 -0.04955 0.49275 D62 2.00627 0.00005 0.00000 -0.10453 -0.10448 1.90179 D63 -0.03033 0.00025 0.00000 -0.10384 -0.10377 -0.13410 D64 -2.11374 -0.00012 0.00000 -0.11163 -0.11152 -2.22526 D65 -0.02178 -0.00004 0.00000 -0.10730 -0.10772 -0.12950 D66 -2.05839 0.00017 0.00000 -0.10661 -0.10701 -2.16540 D67 2.14138 -0.00020 0.00000 -0.11441 -0.11475 2.02663 D68 -2.18249 -0.00006 0.00000 -0.09476 -0.09461 -2.27710 D69 2.06409 0.00014 0.00000 -0.09407 -0.09390 1.97019 D70 -0.01933 -0.00023 0.00000 -0.10187 -0.10165 -0.12097 D71 -2.95264 -0.00017 0.00000 0.06152 0.06126 -2.89138 D72 -1.18015 0.00000 0.00000 0.06525 0.06500 -1.11516 D73 1.58501 -0.00007 0.00000 0.07690 0.07687 1.66188 D74 -0.94078 -0.00008 0.00000 0.06095 0.06024 -0.88054 D75 0.83171 0.00009 0.00000 0.06468 0.06397 0.89569 D76 -2.68631 0.00002 0.00000 0.07633 0.07585 -2.61046 D77 1.21863 -0.00005 0.00000 0.05518 0.05513 1.27376 D78 2.99112 0.00011 0.00000 0.05892 0.05887 3.04999 D79 -0.52690 0.00005 0.00000 0.07057 0.07074 -0.45616 D80 1.43610 -0.00004 0.00000 -0.01088 -0.01108 1.42503 D81 1.53132 -0.00001 0.00000 -0.03243 -0.03196 1.49937 D82 -2.78046 -0.00017 0.00000 -0.01073 -0.01053 -2.79099 D83 -2.68524 -0.00013 0.00000 -0.03228 -0.03140 -2.71665 D84 -0.75721 -0.00004 0.00000 -0.00905 -0.00791 -0.76512 D85 -0.66199 0.00000 0.00000 -0.03059 -0.02879 -0.69078 D86 -1.18629 0.00034 0.00000 0.06603 0.06629 -1.12000 D87 -2.94752 0.00020 0.00000 0.05966 0.05940 -2.88812 D88 0.55991 0.00002 0.00000 0.07999 0.07968 0.63959 D89 0.98004 0.00029 0.00000 0.06412 0.06491 1.04495 D90 -0.78119 0.00015 0.00000 0.05775 0.05802 -0.72317 D91 2.72624 -0.00003 0.00000 0.07808 0.07830 2.80454 D92 2.99402 0.00015 0.00000 0.06142 0.06213 3.05615 D93 1.23279 0.00001 0.00000 0.05505 0.05524 1.28803 D94 -1.54297 -0.00017 0.00000 0.07538 0.07552 -1.46745 D95 1.12959 0.00010 0.00000 0.01802 0.01798 1.14758 D96 -1.84522 0.00014 0.00000 0.01862 0.01839 -1.82683 D97 -0.57380 0.00007 0.00000 -0.01733 -0.01677 -0.59057 D98 2.73458 0.00011 0.00000 -0.01672 -0.01636 2.71821 D99 2.94903 -0.00017 0.00000 -0.00011 0.00009 2.94912 D100 -0.02578 -0.00012 0.00000 0.00050 0.00049 -0.02529 D101 1.80454 -0.00015 0.00000 0.00854 0.00883 1.81338 D102 -1.17110 -0.00003 0.00000 0.01282 0.01286 -1.15823 D103 -2.74536 0.00014 0.00000 -0.01078 -0.01114 -2.75651 D104 0.56218 0.00026 0.00000 -0.00650 -0.00712 0.55507 D105 0.00193 0.00013 0.00000 0.00479 0.00451 0.00644 D106 -2.97371 0.00024 0.00000 0.00907 0.00854 -2.96517 D107 -0.00387 -0.00005 0.00000 -0.01553 -0.01555 -0.01942 D108 2.97171 -0.00007 0.00000 -0.01594 -0.01577 2.95595 D109 -2.98014 0.00005 0.00000 -0.01167 -0.01194 -2.99209 D110 -0.00456 0.00003 0.00000 -0.01209 -0.01216 -0.01672 Item Value Threshold Converged? Maximum Force 0.007572 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.156834 0.001800 NO RMS Displacement 0.030004 0.001200 NO Predicted change in Energy=-1.186290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.646320 0.528195 -3.449175 2 6 0 -9.977307 0.086522 -3.581039 3 8 0 -10.150035 -1.119432 -3.655766 4 6 0 -8.660778 1.937130 -3.369896 5 8 0 -7.572358 2.474870 -3.240244 6 6 0 -10.054912 2.416462 -3.495601 7 1 0 -10.252550 3.402141 -3.923019 8 6 0 -10.871682 1.278964 -3.597188 9 1 0 -11.846750 1.237368 -4.090927 10 6 0 -11.912723 3.503365 -1.841875 11 1 0 -12.320975 4.203577 -1.060833 12 1 0 -12.025955 4.030789 -2.828571 13 6 0 -12.729178 2.215421 -1.840204 14 1 0 -13.366106 2.147734 -2.768016 15 1 0 -13.441884 2.229563 -0.968051 16 6 0 -11.889645 0.990578 -1.716635 17 1 0 -12.376627 0.030847 -1.954175 18 6 0 -10.464924 3.293499 -1.556839 19 1 0 -9.818469 4.198221 -1.638798 20 6 0 -10.030155 2.201126 -0.816445 21 1 0 -9.056575 2.218792 -0.303412 22 6 0 -10.756904 1.009317 -0.907334 23 1 0 -10.352912 0.078798 -0.480461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408541 0.000000 3 O 2.240203 1.220550 0.000000 4 C 1.411238 2.280917 3.412064 0.000000 5 O 2.233068 3.406483 4.442531 1.220914 0.000000 6 C 2.356234 2.332797 3.540797 1.479584 2.496336 7 H 3.326270 3.344554 4.530624 2.232922 2.917096 8 C 2.353252 1.490666 2.505296 2.317961 3.527483 9 H 3.340288 2.253719 2.936446 3.340655 4.530508 10 C 4.701535 4.294804 5.269489 3.919577 4.674613 11 H 5.719764 5.366037 6.307224 4.885243 5.503419 12 H 4.906653 4.507816 5.543293 4.000107 4.735492 13 C 4.701621 3.890438 4.590151 4.355374 5.349786 14 H 5.036195 4.048896 4.669645 4.748339 5.822159 15 H 5.661101 4.839796 5.410716 5.358484 6.298760 16 C 3.706028 2.819638 3.352404 3.748976 4.812845 17 H 4.049391 2.899401 3.029235 4.409730 5.541500 18 C 3.812501 3.823592 4.896796 2.895143 3.445423 19 H 4.256817 4.550121 5.696975 3.074001 3.252627 20 C 3.412472 3.480995 4.370608 2.909467 3.462730 21 H 3.594754 4.017109 4.855684 3.104725 3.300524 22 C 3.338712 2.933943 3.528986 3.364342 4.210897 23 H 3.453646 3.123255 3.399922 3.829563 4.592281 6 7 8 9 10 6 C 0.000000 7 H 1.092388 0.000000 8 C 1.404043 2.235481 0.000000 9 H 2.226064 2.693680 1.093740 0.000000 10 C 2.714338 2.664128 3.018750 3.193326 0.000000 11 H 3.775833 3.621158 4.133631 4.266703 1.125608 12 H 2.633627 2.176690 3.081503 3.070645 1.124529 13 C 3.151580 3.446753 2.722909 2.607877 1.524927 14 H 3.400824 3.549901 2.768472 2.210724 2.192669 15 H 4.230251 4.503179 3.797623 3.644346 2.173586 16 C 2.926451 3.655660 2.157753 2.387470 2.516012 17 H 3.668449 4.444511 2.553850 2.510413 3.505168 18 C 2.167049 2.378174 2.896002 3.543829 1.490440 19 H 2.584238 2.457607 3.669688 4.346667 2.215844 20 C 2.687910 3.338068 3.048128 3.866663 2.508266 21 H 3.350496 3.991519 3.876449 4.805574 3.489209 22 C 3.028528 3.882569 2.705772 3.372690 2.903371 23 H 3.826820 4.786009 3.379868 4.075451 4.001764 11 12 13 14 15 11 H 0.000000 12 H 1.800497 0.000000 13 C 2.174123 2.183336 0.000000 14 H 2.869366 2.312049 1.127429 0.000000 15 H 2.271954 2.951407 1.126411 1.803417 0.000000 16 C 3.307489 3.240041 1.490075 2.150430 2.122477 17 H 4.267649 4.109389 2.215771 2.474392 2.634685 18 C 2.125839 2.144229 2.523766 3.346130 3.215731 19 H 2.568386 2.513282 3.527646 4.250336 4.177877 20 C 3.052441 3.373357 2.886696 3.865236 3.415215 21 H 3.894787 4.298485 3.981175 4.965016 4.435403 22 C 3.559941 3.798807 2.492949 3.400892 2.949882 23 H 4.606941 4.891925 3.472851 4.311930 3.795429 16 17 18 19 20 16 C 0.000000 17 H 1.102116 0.000000 18 C 2.712713 3.802287 0.000000 19 H 3.819005 4.900065 1.114963 0.000000 20 C 2.394467 3.392709 1.389420 2.170130 0.000000 21 H 3.395879 4.305214 2.170143 2.506367 1.100624 22 C 1.392272 2.162587 2.392614 3.403647 1.398869 23 H 2.172789 2.503908 3.391967 4.312426 2.172863 21 22 23 21 H 0.000000 22 C 2.172251 0.000000 23 H 2.508269 1.100589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.184835 0.019247 0.190668 2 6 0 -1.470061 1.152512 -0.243840 3 8 0 -1.937247 2.241255 0.049623 4 6 0 -1.483098 -1.128354 -0.236147 5 8 0 -1.975195 -2.201032 0.076640 6 6 0 -0.292261 -0.710339 -1.008376 7 1 0 0.101016 -1.361329 -1.792503 8 6 0 -0.264872 0.693333 -0.991341 9 1 0 0.194998 1.330409 -1.752210 10 6 0 2.393174 -0.686979 -0.614012 11 1 0 3.401219 -1.096551 -0.325757 12 1 0 2.238283 -0.960969 -1.693597 13 6 0 2.401202 0.829608 -0.454950 14 1 0 2.386690 1.334738 -1.462784 15 1 0 3.361238 1.144966 0.042724 16 6 0 1.274105 1.336627 0.377461 17 1 0 1.073520 2.419388 0.332135 18 6 0 1.365375 -1.370073 0.221705 19 1 0 1.266304 -2.469639 0.065881 20 6 0 0.900564 -0.796626 1.398819 21 1 0 0.440156 -1.415127 2.184219 22 6 0 0.841507 0.598859 1.476086 23 1 0 0.320979 1.086945 2.314011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585955 0.8514614 0.6465098 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1820503213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000395 0.001378 -0.003737 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.507537096663E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 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 8 0.000422609 -0.001179183 0.001252058 2 6 -0.000201848 0.002325224 0.001480994 3 8 0.000655609 0.000922903 -0.000286345 4 6 0.008709944 -0.002575368 -0.000447096 5 8 -0.000190206 -0.000153738 0.000103230 6 6 -0.003692564 0.003779633 -0.000905681 7 1 -0.000943957 0.000814287 -0.000422174 8 6 -0.004339112 -0.003789854 -0.004341523 9 1 0.000326567 -0.000645065 -0.000461939 10 6 -0.000959622 -0.000508796 -0.000890021 11 1 -0.000011434 -0.000633515 0.000278286 12 1 -0.001035728 -0.000379227 0.000895958 13 6 -0.000566630 0.000650242 -0.002168394 14 1 0.002078398 0.001725066 0.002483090 15 1 0.000428427 0.000044969 -0.000203385 16 6 0.000410004 -0.000942874 0.001954277 17 1 -0.000645841 0.000018690 0.000012372 18 6 0.004704552 0.007914526 0.000297734 19 1 -0.004495247 -0.006500671 0.000266192 20 6 -0.000444171 -0.001165720 0.000912209 21 1 -0.000013774 0.000129328 0.000013814 22 6 -0.000175312 0.000101434 0.000226408 23 1 -0.000020663 0.000047706 -0.000050064 ------------------------------------------------------------------- Cartesian Forces: Max 0.008709944 RMS 0.002274481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008073822 RMS 0.000953232 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07034 -0.00158 0.00166 0.00402 0.00475 Eigenvalues --- 0.00698 0.00890 0.01067 0.01095 0.01252 Eigenvalues --- 0.01557 0.01708 0.02010 0.02084 0.02235 Eigenvalues --- 0.02412 0.02467 0.02779 0.02819 0.02832 Eigenvalues --- 0.02970 0.03220 0.03234 0.03358 0.03639 Eigenvalues --- 0.04265 0.04670 0.05155 0.05515 0.05748 Eigenvalues --- 0.07464 0.08308 0.08511 0.10456 0.10560 Eigenvalues --- 0.10687 0.11906 0.14563 0.15222 0.16593 Eigenvalues --- 0.20902 0.25796 0.27585 0.28415 0.28558 Eigenvalues --- 0.31338 0.32167 0.33477 0.35587 0.37126 Eigenvalues --- 0.38013 0.39601 0.41428 0.41908 0.42920 Eigenvalues --- 0.43732 0.45785 0.50123 0.55369 0.66949 Eigenvalues --- 0.76102 1.00407 1.09723 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55207 -0.53089 0.24331 -0.12661 0.12153 D97 D103 R23 D104 R25 1 -0.11998 0.11713 0.10461 0.10303 0.09869 RFO step: Lambda0=3.180500124D-06 Lambda=-1.91670107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.02480945 RMS(Int)= 0.00060627 Iteration 2 RMS(Cart)= 0.00058259 RMS(Int)= 0.00025299 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 0.00110 0.00000 0.00446 0.00450 2.66626 R2 2.66685 0.00019 0.00000 -0.00327 -0.00319 2.66366 R3 2.30651 -0.00099 0.00000 0.00052 0.00052 2.30703 R4 2.81695 -0.00070 0.00000 -0.00877 -0.00882 2.80813 R5 2.30719 -0.00023 0.00000 -0.00173 -0.00173 2.30547 R6 2.79601 0.00807 0.00000 0.03514 0.03515 2.83115 R7 2.06431 0.00099 0.00000 -0.00013 -0.00049 2.06382 R8 2.65326 0.00217 0.00000 0.00701 0.00680 2.66005 R9 4.09513 0.00118 0.00000 0.02130 0.02168 4.11681 R10 4.11335 0.00062 0.00000 -0.13761 -0.13731 3.97604 R11 2.06687 -0.00006 0.00000 -0.00113 -0.00109 2.06578 R12 5.23165 -0.00050 0.00000 0.12891 0.12826 5.35992 R13 4.07756 0.00136 0.00000 -0.01265 -0.01278 4.06479 R14 4.17766 0.00047 0.00000 0.19990 0.19989 4.37755 R15 2.12709 -0.00020 0.00000 -0.00118 -0.00118 2.12591 R16 2.12505 -0.00067 0.00000 0.00080 0.00103 2.12608 R17 2.88169 -0.00128 0.00000 -0.00083 -0.00067 2.88103 R18 2.81652 0.00045 0.00000 -0.00150 -0.00146 2.81507 R19 2.13053 -0.00171 0.00000 -0.00711 -0.00677 2.12376 R20 2.12861 -0.00043 0.00000 -0.00013 -0.00013 2.12847 R21 2.81583 0.00041 0.00000 -0.00012 0.00013 2.81596 R22 2.08270 0.00027 0.00000 0.00076 0.00076 2.08346 R23 2.63101 -0.00011 0.00000 0.00149 0.00145 2.63246 R24 2.10697 -0.00790 0.00000 -0.05047 -0.05047 2.05651 R25 2.62562 0.00113 0.00000 0.00740 0.00741 2.63303 R26 2.07988 0.00000 0.00000 0.00024 0.00024 2.08012 R27 2.64348 -0.00008 0.00000 -0.00136 -0.00139 2.64209 R28 2.07981 -0.00007 0.00000 -0.00042 -0.00042 2.07939 A1 1.88455 0.00032 0.00000 -0.00112 -0.00128 1.88327 A2 2.03675 -0.00166 0.00000 -0.01222 -0.01211 2.02464 A3 1.89350 0.00219 0.00000 0.01529 0.01507 1.90856 A4 2.35294 -0.00053 0.00000 -0.00307 -0.00296 2.34998 A5 2.02256 0.00068 0.00000 0.01264 0.01266 2.03522 A6 1.90532 -0.00147 0.00000 -0.00777 -0.00795 1.89737 A7 2.35510 0.00080 0.00000 -0.00453 -0.00451 2.35059 A8 2.08982 0.00085 0.00000 0.00923 0.00946 2.09928 A9 1.86692 -0.00049 0.00000 0.00210 0.00199 1.86891 A10 1.80635 0.00056 0.00000 -0.01364 -0.01343 1.79291 A11 2.21113 -0.00041 0.00000 -0.00144 -0.00183 2.20930 A12 1.52141 0.00006 0.00000 -0.00543 -0.00545 1.51596 A13 1.85725 -0.00039 0.00000 -0.00066 -0.00061 1.85664 A14 1.78367 -0.00029 0.00000 0.00378 0.00335 1.78702 A15 1.87367 -0.00054 0.00000 -0.00782 -0.00777 1.86590 A16 2.10523 0.00033 0.00000 -0.00433 -0.00441 2.10082 A17 2.47896 0.00059 0.00000 0.00351 0.00309 2.48205 A18 1.73828 0.00019 0.00000 0.00105 0.00136 1.73963 A19 2.19208 0.00023 0.00000 0.00301 0.00284 2.19492 A20 1.82166 -0.00040 0.00000 -0.01105 -0.01127 1.81038 A21 1.89617 -0.00020 0.00000 0.00110 0.00086 1.89703 A22 1.53856 0.00004 0.00000 0.01505 0.01500 1.55356 A23 0.87087 -0.00012 0.00000 -0.01705 -0.01706 0.85382 A24 1.85516 0.00010 0.00000 0.00078 0.00053 1.85569 A25 1.90758 -0.00038 0.00000 0.00365 0.00372 1.91129 A26 1.88306 -0.00006 0.00000 0.00774 0.00817 1.89123 A27 1.92110 -0.00014 0.00000 -0.00687 -0.00603 1.91506 A28 1.90885 0.00025 0.00000 -0.00178 -0.00211 1.90675 A29 1.98335 0.00023 0.00000 -0.00295 -0.00375 1.97960 A30 1.79639 0.00038 0.00000 0.04107 0.04098 1.83737 A31 1.93080 -0.00018 0.00000 -0.01462 -0.01420 1.91660 A32 1.90605 -0.00031 0.00000 -0.00055 -0.00028 1.90577 A33 1.97435 0.00041 0.00000 0.00217 0.00129 1.97564 A34 1.85510 0.00008 0.00000 0.00870 0.00838 1.86348 A35 1.91473 0.00027 0.00000 0.01258 0.01293 1.92766 A36 1.87821 -0.00029 0.00000 -0.00772 -0.00753 1.87068 A37 1.32462 0.00049 0.00000 -0.03497 -0.03506 1.28956 A38 1.70007 0.00056 0.00000 -0.03996 -0.04015 1.65992 A39 1.65456 -0.00049 0.00000 0.02433 0.02426 1.67882 A40 1.70823 -0.00001 0.00000 -0.00407 -0.00410 1.70413 A41 1.69207 0.00062 0.00000 0.00343 0.00365 1.69573 A42 2.03642 0.00000 0.00000 -0.00133 -0.00126 2.03515 A43 2.08924 -0.00016 0.00000 -0.01485 -0.01511 2.07413 A44 2.09036 0.00011 0.00000 0.00695 0.00685 2.09721 A45 1.64053 -0.00017 0.00000 -0.01963 -0.01983 1.62070 A46 1.72434 -0.00024 0.00000 0.00215 0.00250 1.72684 A47 1.67031 0.00045 0.00000 0.00209 0.00203 1.67234 A48 2.02072 0.00031 0.00000 0.00767 0.00766 2.02838 A49 2.11364 -0.00056 0.00000 -0.00036 -0.00048 2.11317 A50 2.08944 0.00023 0.00000 -0.00177 -0.00179 2.08765 A51 2.10897 -0.00017 0.00000 -0.00558 -0.00553 2.10344 A52 2.06308 0.00011 0.00000 0.00643 0.00633 2.06942 A53 2.09846 0.00008 0.00000 0.00019 0.00024 2.09871 A54 2.06226 0.00001 0.00000 -0.00426 -0.00442 2.05784 A55 2.10915 -0.00002 0.00000 0.00231 0.00236 2.11151 A56 2.09951 0.00002 0.00000 0.00234 0.00246 2.10197 D1 -3.13433 0.00004 0.00000 -0.03133 -0.03147 3.11739 D2 0.00884 -0.00013 0.00000 -0.03284 -0.03308 -0.02424 D3 3.13096 -0.00004 0.00000 0.01766 0.01739 -3.13484 D4 -0.02946 0.00031 0.00000 0.03245 0.03219 0.00274 D5 0.01596 -0.00003 0.00000 0.02136 0.02138 0.03734 D6 2.69210 0.00006 0.00000 0.00470 0.00476 2.69686 D7 -2.52188 0.00117 0.00000 0.06621 0.06643 -2.45545 D8 -1.95817 0.00029 0.00000 0.02220 0.02234 -1.93583 D9 -3.12364 -0.00024 0.00000 0.01947 0.01935 -3.10429 D10 -0.44751 -0.00015 0.00000 0.00281 0.00273 -0.44478 D11 0.62170 0.00097 0.00000 0.06432 0.06440 0.68610 D12 1.18541 0.00008 0.00000 0.02031 0.02031 1.20572 D13 -2.63677 -0.00007 0.00000 -0.03648 -0.03633 -2.67310 D14 0.03952 -0.00033 0.00000 -0.01885 -0.01883 0.02069 D15 1.99690 -0.00071 0.00000 -0.02460 -0.02446 1.97244 D16 0.48091 0.00036 0.00000 -0.01743 -0.01746 0.46344 D17 -3.12599 0.00009 0.00000 0.00020 0.00004 -3.12595 D18 -1.16862 -0.00028 0.00000 -0.00555 -0.00559 -1.17420 D19 -2.56984 -0.00061 0.00000 -0.00051 -0.00036 -2.57020 D20 1.13648 -0.00038 0.00000 -0.02385 -0.02358 1.11291 D21 -0.75578 0.00014 0.00000 -0.01856 -0.01828 -0.77407 D22 -0.03292 0.00024 0.00000 -0.00139 -0.00135 -0.03427 D23 -2.67954 0.00013 0.00000 0.01907 0.01914 -2.66040 D24 2.73981 -0.00011 0.00000 -0.02369 -0.02351 2.71630 D25 1.83183 0.00012 0.00000 -0.00322 -0.00291 1.82893 D26 2.60133 0.00039 0.00000 0.02166 0.02162 2.62295 D27 -0.04529 0.00028 0.00000 0.04211 0.04211 -0.00318 D28 -0.90912 0.00004 0.00000 -0.00065 -0.00054 -0.90966 D29 -1.81710 0.00027 0.00000 0.01983 0.02006 -1.79704 D30 -1.95514 -0.00002 0.00000 0.01339 0.01323 -1.94191 D31 1.68143 -0.00013 0.00000 0.03385 0.03372 1.71515 D32 0.81760 -0.00037 0.00000 -0.00891 -0.00894 0.80866 D33 -0.09038 -0.00014 0.00000 0.01156 0.01167 -0.07872 D34 -3.00428 0.00070 0.00000 -0.01045 -0.01039 -3.01467 D35 1.23915 0.00046 0.00000 -0.01455 -0.01451 1.22464 D36 -0.87797 0.00017 0.00000 -0.01368 -0.01369 -0.89166 D37 1.18580 -0.00023 0.00000 -0.01751 -0.01782 1.16798 D38 -0.85396 -0.00047 0.00000 -0.02161 -0.02194 -0.87590 D39 -2.97107 -0.00076 0.00000 -0.02074 -0.02112 -2.99219 D40 -1.03985 0.00025 0.00000 -0.01408 -0.01399 -1.05384 D41 -3.07961 0.00001 0.00000 -0.01817 -0.01811 -3.09772 D42 1.08646 -0.00029 0.00000 -0.01730 -0.01729 1.06917 D43 0.50880 0.00005 0.00000 0.04520 0.04563 0.55443 D44 1.38926 -0.00124 0.00000 -0.04233 -0.04257 1.34669 D45 -1.15866 -0.00002 0.00000 0.00130 0.00117 -1.15750 D46 0.62945 0.00003 0.00000 0.01034 0.01049 0.63994 D47 3.13742 -0.00059 0.00000 -0.03045 -0.03060 3.10682 D48 -1.08969 -0.00068 0.00000 -0.02760 -0.02766 -1.11735 D49 1.03006 -0.00043 0.00000 -0.02052 -0.02064 1.00941 D50 1.18084 -0.00001 0.00000 -0.02263 -0.02289 1.15795 D51 -3.04627 -0.00011 0.00000 -0.01978 -0.01995 -3.06622 D52 -0.92653 0.00015 0.00000 -0.01270 -0.01293 -0.93946 D53 -1.03816 -0.00023 0.00000 -0.03211 -0.03224 -1.07040 D54 1.01792 -0.00033 0.00000 -0.02927 -0.02931 0.98861 D55 3.13766 -0.00007 0.00000 -0.02219 -0.02229 3.11537 D56 -0.44839 0.00040 0.00000 -0.00200 -0.00188 -0.45027 D57 1.60769 0.00030 0.00000 0.00084 0.00106 1.60875 D58 -2.55575 0.00055 0.00000 0.00792 0.00808 -2.54767 D59 2.52140 0.00001 0.00000 -0.02894 -0.02981 2.49158 D60 -1.69793 -0.00047 0.00000 -0.02779 -0.02828 -1.72621 D61 0.49275 -0.00010 0.00000 -0.03754 -0.03862 0.45413 D62 1.90179 -0.00013 0.00000 -0.09052 -0.09065 1.81114 D63 -0.13410 0.00006 0.00000 -0.09230 -0.09247 -0.22657 D64 -2.22526 0.00038 0.00000 -0.08355 -0.08358 -2.30885 D65 -0.12950 0.00005 0.00000 -0.08966 -0.08998 -0.21948 D66 -2.16540 0.00025 0.00000 -0.09144 -0.09180 -2.25720 D67 2.02663 0.00056 0.00000 -0.08269 -0.08292 1.94372 D68 -2.27710 -0.00034 0.00000 -0.07998 -0.08004 -2.35714 D69 1.97019 -0.00014 0.00000 -0.08176 -0.08186 1.88833 D70 -0.12097 0.00018 0.00000 -0.07302 -0.07297 -0.19395 D71 -2.89138 -0.00005 0.00000 0.05146 0.05107 -2.84031 D72 -1.11516 -0.00035 0.00000 0.04523 0.04500 -1.07016 D73 1.66188 -0.00037 0.00000 0.06127 0.06104 1.72292 D74 -0.88054 0.00017 0.00000 0.05564 0.05502 -0.82552 D75 0.89569 -0.00013 0.00000 0.04941 0.04895 0.94463 D76 -2.61046 -0.00016 0.00000 0.06545 0.06498 -2.54548 D77 1.27376 0.00034 0.00000 0.04325 0.04298 1.31674 D78 3.04999 0.00003 0.00000 0.03702 0.03691 3.08689 D79 -0.45616 0.00001 0.00000 0.05306 0.05294 -0.40322 D80 1.42503 0.00037 0.00000 0.00021 -0.00036 1.42467 D81 1.49937 0.00060 0.00000 -0.00097 -0.00141 1.49796 D82 -2.79099 -0.00005 0.00000 -0.00319 -0.00346 -2.79445 D83 -2.71665 0.00018 0.00000 -0.00437 -0.00450 -2.72115 D84 -0.76512 -0.00022 0.00000 -0.00124 -0.00113 -0.76625 D85 -0.69078 0.00001 0.00000 -0.00242 -0.00217 -0.69295 D86 -1.12000 -0.00047 0.00000 0.04640 0.04638 -1.07362 D87 -2.88812 -0.00020 0.00000 0.03838 0.03839 -2.84973 D88 0.63959 -0.00007 0.00000 0.06204 0.06180 0.70139 D89 1.04495 -0.00021 0.00000 0.03841 0.03856 1.08351 D90 -0.72317 0.00006 0.00000 0.03040 0.03057 -0.69260 D91 2.80454 0.00019 0.00000 0.05406 0.05399 2.85853 D92 3.05615 -0.00014 0.00000 0.05103 0.05107 3.10723 D93 1.28803 0.00013 0.00000 0.04301 0.04308 1.33111 D94 -1.46745 0.00025 0.00000 0.06667 0.06650 -1.40095 D95 1.14758 -0.00008 0.00000 0.01004 0.01010 1.15768 D96 -1.82683 -0.00018 0.00000 0.00717 0.00717 -1.81966 D97 -0.59057 0.00017 0.00000 -0.01727 -0.01697 -0.60754 D98 2.71821 0.00007 0.00000 -0.02014 -0.01991 2.69830 D99 2.94912 0.00032 0.00000 0.00916 0.00932 2.95844 D100 -0.02529 0.00022 0.00000 0.00629 0.00639 -0.01890 D101 1.81338 0.00004 0.00000 0.02029 0.02051 1.83389 D102 -1.15823 -0.00005 0.00000 0.01330 0.01332 -1.14491 D103 -2.75651 0.00001 0.00000 -0.00169 -0.00175 -2.75826 D104 0.55507 -0.00007 0.00000 -0.00868 -0.00894 0.54613 D105 0.00644 -0.00001 0.00000 0.01691 0.01676 0.02320 D106 -2.96517 -0.00009 0.00000 0.00991 0.00957 -2.95561 D107 -0.01942 -0.00003 0.00000 -0.00751 -0.00730 -0.02672 D108 2.95595 0.00006 0.00000 -0.00465 -0.00439 2.95156 D109 -2.99209 -0.00009 0.00000 -0.01387 -0.01389 -3.00598 D110 -0.01672 0.00001 0.00000 -0.01101 -0.01098 -0.02770 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.127840 0.001800 NO RMS Displacement 0.024794 0.001200 NO Predicted change in Energy=-9.487119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.638128 0.535604 -3.416936 2 6 0 -9.969660 0.098115 -3.579216 3 8 0 -10.129690 -1.109122 -3.665157 4 6 0 -8.647597 1.944324 -3.369540 5 8 0 -7.566331 2.493952 -3.238492 6 6 0 -10.061630 2.420291 -3.505621 7 1 0 -10.272719 3.407176 -3.923042 8 6 0 -10.875339 1.275950 -3.604654 9 1 0 -11.840059 1.220350 -4.115765 10 6 0 -11.906656 3.503288 -1.858851 11 1 0 -12.322717 4.242873 -1.120273 12 1 0 -12.003490 3.980626 -2.873033 13 6 0 -12.729290 2.220509 -1.813248 14 1 0 -13.411217 2.173378 -2.705316 15 1 0 -13.388924 2.235909 -0.900401 16 6 0 -11.893254 0.989703 -1.731507 17 1 0 -12.390802 0.037496 -1.979092 18 6 0 -10.464444 3.293144 -1.550670 19 1 0 -9.824721 4.170610 -1.622167 20 6 0 -10.039937 2.189827 -0.813186 21 1 0 -9.073939 2.208128 -0.285770 22 6 0 -10.763270 0.997849 -0.916873 23 1 0 -10.361908 0.063867 -0.495694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410924 0.000000 3 O 2.234165 1.220827 0.000000 4 C 1.409549 2.280416 3.406981 0.000000 5 O 2.239580 3.410588 4.442409 1.220000 0.000000 6 C 2.363528 2.325161 3.533672 1.498182 2.510637 7 H 3.342747 3.340651 4.525916 2.255509 2.937195 8 C 2.363992 1.486000 2.499644 2.337698 3.545015 9 H 3.348073 2.246261 2.924867 3.357499 4.544933 10 C 4.681672 4.278646 5.262573 3.915867 4.664825 11 H 5.709177 5.363049 6.318991 4.883548 5.492612 12 H 4.846614 4.439487 5.481251 3.956648 4.693840 13 C 4.706201 3.903686 4.612368 4.377047 5.363044 14 H 5.096183 4.112752 4.739675 4.815156 5.877902 15 H 5.638621 4.841237 5.427311 5.353676 6.279796 16 C 3.693605 2.812325 3.354732 3.758821 4.822450 17 H 4.049453 2.902758 3.044696 4.425033 5.558398 18 C 3.797685 3.816808 4.895208 2.903194 3.447682 19 H 4.224035 4.520649 5.669426 3.065173 3.244074 20 C 3.388368 3.468590 4.361750 2.921272 3.477546 21 H 3.576517 4.012637 4.851703 3.124259 3.327633 22 C 3.313641 2.920173 3.520485 3.374531 4.224767 23 H 3.424560 3.108559 3.387525 3.838485 4.609068 6 7 8 9 10 6 C 0.000000 7 H 1.092127 0.000000 8 C 1.407639 2.237554 0.000000 9 H 2.230458 2.697389 1.093165 0.000000 10 C 2.699789 2.634363 3.012055 3.210904 0.000000 11 H 3.758219 3.571610 4.131547 4.282707 1.124984 12 H 2.570143 2.104027 3.020475 3.031537 1.125074 13 C 3.165510 3.448790 2.745627 2.663201 1.524575 14 H 3.452708 3.585427 2.836347 2.316499 2.179189 15 H 4.229900 4.496550 3.814789 3.710648 2.173015 16 C 2.923852 3.643232 2.150992 2.395978 2.516845 17 H 3.665112 4.429443 2.544179 2.503564 3.501510 18 C 2.178524 2.382836 2.908050 3.573304 1.489668 19 H 2.582081 2.465270 3.662391 4.357023 2.199044 20 C 2.702368 3.347735 3.053745 3.884244 2.510625 21 H 3.374609 4.013046 3.889600 4.826591 3.489458 22 C 3.035994 3.883625 2.704452 3.382586 2.910649 23 H 3.834392 4.788777 3.376149 4.077658 4.009247 11 12 13 14 15 11 H 0.000000 12 H 1.800791 0.000000 13 C 2.176113 2.178977 0.000000 14 H 2.824889 2.296948 1.123846 0.000000 15 H 2.283209 2.975692 1.126340 1.806135 0.000000 16 C 3.337837 3.203257 1.490142 2.157221 2.116789 17 H 4.292715 4.061701 2.215317 2.476013 2.644398 18 C 2.130822 2.142414 2.519726 3.357164 3.176976 19 H 2.548942 2.519483 3.503702 4.245598 4.119170 20 C 3.085512 3.362361 2.869440 3.866000 3.350439 21 H 3.923155 4.291614 3.961684 4.966628 4.358628 22 C 3.606026 3.776462 2.482664 3.404705 2.902950 23 H 4.658214 4.866983 3.462882 4.316335 3.747583 16 17 18 19 20 16 C 0.000000 17 H 1.102521 0.000000 18 C 2.716623 3.807052 0.000000 19 H 3.795913 4.877992 1.088257 0.000000 20 C 2.391316 3.393882 1.393341 2.150412 0.000000 21 H 3.394592 4.310518 2.170424 2.490174 1.100752 22 C 1.393039 2.167821 2.399870 3.383005 1.398132 23 H 2.174724 2.513479 3.398782 4.292184 2.173515 21 22 23 21 H 0.000000 22 C 2.171844 0.000000 23 H 2.510137 1.100366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.171630 0.026808 0.216146 2 6 0 -1.460071 1.153107 -0.248441 3 8 0 -1.934509 2.241128 0.037103 4 6 0 -1.497833 -1.126944 -0.232943 5 8 0 -1.987203 -2.200794 0.076516 6 6 0 -0.294767 -0.705195 -1.019905 7 1 0 0.109625 -1.355504 -1.798562 8 6 0 -0.260553 0.701896 -1.000613 9 1 0 0.182498 1.340739 -1.769114 10 6 0 2.375680 -0.705272 -0.622950 11 1 0 3.383282 -1.145879 -0.385898 12 1 0 2.171254 -0.946324 -1.702717 13 6 0 2.423812 0.806715 -0.433461 14 1 0 2.474580 1.314675 -1.434675 15 1 0 3.366720 1.080915 0.118247 16 6 0 1.279358 1.335398 0.361046 17 1 0 1.093710 2.420332 0.297768 18 6 0 1.357027 -1.377026 0.231569 19 1 0 1.247157 -2.451004 0.094441 20 6 0 0.896745 -0.782016 1.404388 21 1 0 0.443651 -1.392545 2.200387 22 6 0 0.839688 0.613487 1.468337 23 1 0 0.319750 1.112559 2.299840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577731 0.8508667 0.6467154 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1212661258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001764 0.000071 0.002455 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.505496698165E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9989 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 8 -0.001239536 0.001959761 -0.000594639 2 6 0.002295329 -0.002938746 0.002395698 3 8 0.000071286 0.000197627 -0.000249646 4 6 -0.007254524 0.000294709 -0.000105797 5 8 -0.000306713 -0.000620319 -0.000382134 6 6 0.005637412 -0.001278414 0.001261152 7 1 0.000764685 -0.000000101 -0.000987678 8 6 0.001419623 0.002185904 -0.003554367 9 1 -0.000575590 0.000127741 0.000381326 10 6 -0.001645915 -0.000732330 -0.000768603 11 1 0.000017726 -0.000826553 0.000558258 12 1 -0.001511344 0.000561122 0.001314338 13 6 -0.000007835 0.001943170 -0.002041242 14 1 0.001005591 -0.000007176 0.000966374 15 1 -0.000178027 0.000173851 -0.000411720 16 6 -0.000657312 -0.001191680 0.001379614 17 1 -0.000024589 0.000150920 0.000170209 18 6 -0.003061552 -0.009843521 0.002191250 19 1 0.005557154 0.007957107 -0.001082467 20 6 -0.001032646 0.001312449 0.000000517 21 1 0.000097133 -0.000072038 -0.000216910 22 6 0.000530756 0.000597702 -0.000086904 23 1 0.000098887 0.000048816 -0.000136628 ------------------------------------------------------------------- Cartesian Forces: Max 0.009843521 RMS 0.002310560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009753689 RMS 0.000952430 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07036 -0.00282 0.00132 0.00398 0.00484 Eigenvalues --- 0.00750 0.00890 0.01077 0.01094 0.01267 Eigenvalues --- 0.01556 0.01710 0.02012 0.02103 0.02238 Eigenvalues --- 0.02413 0.02470 0.02782 0.02818 0.02841 Eigenvalues --- 0.02971 0.03222 0.03234 0.03370 0.03650 Eigenvalues --- 0.04265 0.04656 0.05147 0.05539 0.05742 Eigenvalues --- 0.07462 0.08315 0.08513 0.10443 0.10536 Eigenvalues --- 0.10700 0.12048 0.14557 0.15237 0.16606 Eigenvalues --- 0.22393 0.25771 0.27521 0.28394 0.28561 Eigenvalues --- 0.31349 0.32196 0.33528 0.35882 0.37107 Eigenvalues --- 0.38034 0.39569 0.41432 0.41910 0.42938 Eigenvalues --- 0.43726 0.45788 0.50156 0.55426 0.66840 Eigenvalues --- 0.76086 1.00415 1.09724 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.55117 -0.53219 0.24239 -0.12457 -0.11849 D103 D88 R23 D104 R12 1 0.11785 0.11699 0.10422 0.10393 -0.10101 RFO step: Lambda0=1.963589216D-05 Lambda=-2.86033897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.02625073 RMS(Int)= 0.00086431 Iteration 2 RMS(Cart)= 0.00066260 RMS(Int)= 0.00021440 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00021440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66626 -0.00199 0.00000 -0.00667 -0.00642 2.65984 R2 2.66366 -0.00134 0.00000 0.00312 0.00322 2.66688 R3 2.30703 -0.00019 0.00000 -0.00066 -0.00066 2.30637 R4 2.80813 0.00179 0.00000 0.01293 0.01298 2.82111 R5 2.30547 -0.00059 0.00000 0.00193 0.00193 2.30740 R6 2.83115 -0.00656 0.00000 -0.03564 -0.03582 2.79534 R7 2.06382 0.00041 0.00000 0.00050 0.00038 2.06420 R8 2.66005 -0.00055 0.00000 0.00418 0.00375 2.66380 R9 4.11681 0.00032 0.00000 -0.00128 -0.00123 4.11559 R10 3.97604 0.00109 0.00000 -0.05966 -0.05968 3.91635 R11 2.06578 0.00026 0.00000 -0.00069 -0.00074 2.06505 R12 5.35992 0.00011 0.00000 0.15372 0.15311 5.51303 R13 4.06479 0.00052 0.00000 -0.01785 -0.01762 4.04717 R14 4.37755 -0.00001 0.00000 0.21192 0.21214 4.58969 R15 2.12591 -0.00018 0.00000 -0.00053 -0.00053 2.12538 R16 2.12608 -0.00050 0.00000 -0.00092 -0.00090 2.12518 R17 2.88103 -0.00168 0.00000 0.00104 0.00143 2.88246 R18 2.81507 0.00150 0.00000 0.00306 0.00322 2.81829 R19 2.12376 -0.00094 0.00000 0.00010 0.00059 2.12435 R20 2.12847 -0.00023 0.00000 0.00117 0.00117 2.12965 R21 2.81596 0.00045 0.00000 0.00078 0.00096 2.81692 R22 2.08346 -0.00016 0.00000 -0.00118 -0.00118 2.08228 R23 2.63246 0.00025 0.00000 0.00537 0.00529 2.63775 R24 2.05651 0.00975 0.00000 0.05998 0.05998 2.11649 R25 2.63303 -0.00152 0.00000 -0.00384 -0.00392 2.62911 R26 2.08012 -0.00002 0.00000 -0.00006 -0.00006 2.08006 R27 2.64209 -0.00029 0.00000 -0.00146 -0.00164 2.64045 R28 2.07939 -0.00006 0.00000 -0.00017 -0.00017 2.07922 A1 1.88327 0.00038 0.00000 0.00108 0.00079 1.88407 A2 2.02464 0.00099 0.00000 0.01156 0.01165 2.03629 A3 1.90856 -0.00203 0.00000 -0.01381 -0.01406 1.89451 A4 2.34998 0.00104 0.00000 0.00226 0.00234 2.35232 A5 2.03522 -0.00132 0.00000 -0.01489 -0.01460 2.02062 A6 1.89737 0.00171 0.00000 0.01213 0.01154 1.90890 A7 2.35059 -0.00038 0.00000 0.00278 0.00307 2.35366 A8 2.09928 0.00021 0.00000 0.01275 0.01276 2.11204 A9 1.86891 -0.00019 0.00000 -0.00481 -0.00499 1.86392 A10 1.79291 -0.00016 0.00000 0.00228 0.00233 1.79524 A11 2.20930 -0.00009 0.00000 -0.01574 -0.01572 2.19357 A12 1.51596 0.00022 0.00000 0.02518 0.02511 1.54107 A13 1.85664 0.00008 0.00000 -0.01219 -0.01229 1.84435 A14 1.78702 -0.00022 0.00000 -0.00087 -0.00103 1.78598 A15 1.86590 0.00016 0.00000 0.00616 0.00593 1.87183 A16 2.10082 0.00010 0.00000 -0.01342 -0.01300 2.08782 A17 2.48205 -0.00025 0.00000 -0.01909 -0.01957 2.46247 A18 1.73963 -0.00028 0.00000 -0.01678 -0.01652 1.72311 A19 2.19492 0.00004 0.00000 0.00706 0.00685 2.20177 A20 1.81038 -0.00018 0.00000 -0.00610 -0.00618 1.80420 A21 1.89703 -0.00014 0.00000 0.01154 0.01136 1.90839 A22 1.55356 -0.00017 0.00000 0.00232 0.00216 1.55571 A23 0.85382 -0.00010 0.00000 -0.01944 -0.01965 0.83417 A24 1.85569 0.00007 0.00000 0.00074 0.00063 1.85632 A25 1.91129 -0.00027 0.00000 -0.00322 -0.00326 1.90804 A26 1.89123 0.00001 0.00000 0.00285 0.00299 1.89422 A27 1.91506 -0.00017 0.00000 -0.00172 -0.00143 1.91363 A28 1.90675 0.00020 0.00000 0.00681 0.00672 1.91347 A29 1.97960 0.00015 0.00000 -0.00505 -0.00526 1.97434 A30 1.83737 0.00000 0.00000 0.02465 0.02460 1.86197 A31 1.91660 0.00026 0.00000 0.00891 0.00913 1.92572 A32 1.90577 -0.00020 0.00000 -0.00734 -0.00737 1.89840 A33 1.97564 -0.00002 0.00000 -0.00486 -0.00556 1.97009 A34 1.86348 -0.00005 0.00000 -0.00338 -0.00355 1.85993 A35 1.92766 0.00003 0.00000 0.01450 0.01483 1.94248 A36 1.87068 -0.00004 0.00000 -0.00856 -0.00842 1.86226 A37 1.28956 0.00021 0.00000 -0.04888 -0.04876 1.24079 A38 1.65992 0.00025 0.00000 -0.05726 -0.05696 1.60296 A39 1.67882 -0.00014 0.00000 0.02410 0.02400 1.70282 A40 1.70413 0.00003 0.00000 0.00288 0.00304 1.70717 A41 1.69573 -0.00006 0.00000 -0.00880 -0.00880 1.68693 A42 2.03515 -0.00004 0.00000 -0.00274 -0.00284 2.03231 A43 2.07413 -0.00002 0.00000 -0.00763 -0.00761 2.06652 A44 2.09721 0.00013 0.00000 0.00308 0.00298 2.10019 A45 1.62070 -0.00028 0.00000 -0.00792 -0.00822 1.61248 A46 1.72684 -0.00002 0.00000 -0.00057 -0.00052 1.72632 A47 1.67234 0.00031 0.00000 0.01241 0.01254 1.68489 A48 2.02838 -0.00005 0.00000 -0.00729 -0.00713 2.02124 A49 2.11317 -0.00005 0.00000 0.00530 0.00526 2.11843 A50 2.08765 0.00008 0.00000 0.00049 0.00039 2.08804 A51 2.10344 -0.00005 0.00000 0.00142 0.00144 2.10488 A52 2.06942 0.00008 0.00000 -0.00294 -0.00299 2.06643 A53 2.09871 -0.00003 0.00000 0.00088 0.00091 2.09961 A54 2.05784 0.00004 0.00000 -0.00176 -0.00181 2.05603 A55 2.11151 0.00001 0.00000 0.00014 0.00016 2.11167 A56 2.10197 -0.00006 0.00000 0.00170 0.00172 2.10368 D1 3.11739 0.00015 0.00000 -0.03760 -0.03737 3.08002 D2 -0.02424 0.00041 0.00000 -0.02725 -0.02691 -0.05115 D3 -3.13484 -0.00007 0.00000 0.04570 0.04604 -3.08880 D4 0.00274 -0.00012 0.00000 0.04900 0.04936 0.05209 D5 0.03734 -0.00053 0.00000 -0.00624 -0.00621 0.03113 D6 2.69686 0.00003 0.00000 -0.00374 -0.00385 2.69301 D7 -2.45545 0.00010 0.00000 0.03694 0.03662 -2.41882 D8 -1.93583 -0.00032 0.00000 -0.01402 -0.01375 -1.94958 D9 -3.10429 -0.00021 0.00000 0.00684 0.00695 -3.09735 D10 -0.44478 0.00035 0.00000 0.00934 0.00931 -0.43546 D11 0.68610 0.00042 0.00000 0.05002 0.04978 0.73589 D12 1.20572 0.00001 0.00000 -0.00094 -0.00059 1.20513 D13 -2.67310 0.00000 0.00000 -0.03270 -0.03251 -2.70561 D14 0.02069 -0.00018 0.00000 -0.05306 -0.05305 -0.03236 D15 1.97244 -0.00022 0.00000 -0.06737 -0.06750 1.90494 D16 0.46344 -0.00007 0.00000 -0.02861 -0.02835 0.43509 D17 -3.12595 -0.00024 0.00000 -0.04897 -0.04889 3.10834 D18 -1.17420 -0.00029 0.00000 -0.06328 -0.06334 -1.23755 D19 -2.57020 -0.00009 0.00000 -0.00571 -0.00593 -2.57613 D20 1.11291 0.00012 0.00000 0.01366 0.01356 1.12647 D21 -0.77407 -0.00013 0.00000 0.01270 0.01308 -0.76098 D22 -0.03427 0.00040 0.00000 0.03495 0.03496 0.00069 D23 -2.66040 -0.00022 0.00000 0.03957 0.03948 -2.62092 D24 2.71630 -0.00006 0.00000 0.00194 0.00158 2.71788 D25 1.82893 0.00010 0.00000 0.02347 0.02360 1.85253 D26 2.62295 0.00032 0.00000 0.02271 0.02288 2.64583 D27 -0.00318 -0.00030 0.00000 0.02733 0.02740 0.02422 D28 -0.90966 -0.00015 0.00000 -0.01031 -0.01050 -0.92016 D29 -1.79704 0.00001 0.00000 0.01123 0.01152 -1.78551 D30 -1.94191 0.00063 0.00000 0.03961 0.03958 -1.90233 D31 1.71515 0.00000 0.00000 0.04423 0.04410 1.75925 D32 0.80866 0.00016 0.00000 0.00660 0.00621 0.81486 D33 -0.07872 0.00032 0.00000 0.02813 0.02823 -0.05049 D34 -3.01467 0.00020 0.00000 -0.01887 -0.01849 -3.03317 D35 1.22464 0.00030 0.00000 -0.00975 -0.00950 1.21513 D36 -0.89166 0.00014 0.00000 -0.01319 -0.01292 -0.90458 D37 1.16798 -0.00006 0.00000 -0.03791 -0.03784 1.13014 D38 -0.87590 0.00004 0.00000 -0.02879 -0.02885 -0.90475 D39 -2.99219 -0.00011 0.00000 -0.03223 -0.03227 -3.02446 D40 -1.05384 -0.00005 0.00000 -0.02769 -0.02750 -1.08134 D41 -3.09772 0.00006 0.00000 -0.01857 -0.01851 -3.11623 D42 1.06917 -0.00010 0.00000 -0.02200 -0.02193 1.04724 D43 0.55443 -0.00010 0.00000 -0.01309 -0.01307 0.54136 D44 1.34669 -0.00036 0.00000 -0.04020 -0.03976 1.30693 D45 -1.15750 0.00019 0.00000 -0.00052 -0.00063 -1.15813 D46 0.63994 0.00014 0.00000 0.01895 0.01921 0.65915 D47 3.10682 0.00004 0.00000 -0.02758 -0.02817 3.07865 D48 -1.11735 -0.00002 0.00000 -0.02479 -0.02524 -1.14258 D49 1.00941 0.00010 0.00000 -0.02301 -0.02353 0.98588 D50 1.15795 0.00003 0.00000 -0.03080 -0.03106 1.12689 D51 -3.06622 -0.00004 0.00000 -0.02801 -0.02812 -3.09434 D52 -0.93946 0.00009 0.00000 -0.02623 -0.02642 -0.96588 D53 -1.07040 0.00009 0.00000 -0.04216 -0.04225 -1.11265 D54 0.98861 0.00002 0.00000 -0.03937 -0.03931 0.94930 D55 3.11537 0.00015 0.00000 -0.03759 -0.03761 3.07776 D56 -0.45027 0.00018 0.00000 -0.00663 -0.00621 -0.45647 D57 1.60875 0.00011 0.00000 -0.00384 -0.00327 1.60548 D58 -2.54767 0.00024 0.00000 -0.00206 -0.00157 -2.54924 D59 2.49158 0.00015 0.00000 -0.00860 -0.00880 2.48279 D60 -1.72621 -0.00021 0.00000 -0.01290 -0.01305 -1.73926 D61 0.45413 0.00000 0.00000 -0.01578 -0.01607 0.43806 D62 1.81114 0.00018 0.00000 -0.06584 -0.06594 1.74520 D63 -0.22657 0.00021 0.00000 -0.06260 -0.06255 -0.28912 D64 -2.30885 0.00040 0.00000 -0.04365 -0.04355 -2.35240 D65 -0.21948 0.00034 0.00000 -0.06389 -0.06401 -0.28350 D66 -2.25720 0.00037 0.00000 -0.06065 -0.06062 -2.31782 D67 1.94372 0.00056 0.00000 -0.04170 -0.04162 1.90209 D68 -2.35714 0.00010 0.00000 -0.06791 -0.06797 -2.42512 D69 1.88833 0.00013 0.00000 -0.06467 -0.06459 1.82374 D70 -0.19395 0.00033 0.00000 -0.04572 -0.04559 -0.23953 D71 -2.84031 -0.00026 0.00000 0.02925 0.02919 -2.81112 D72 -1.07016 -0.00043 0.00000 0.02346 0.02341 -1.04674 D73 1.72292 -0.00045 0.00000 0.01880 0.01878 1.74170 D74 -0.82552 -0.00007 0.00000 0.03531 0.03520 -0.79032 D75 0.94463 -0.00023 0.00000 0.02952 0.02943 0.97406 D76 -2.54548 -0.00025 0.00000 0.02486 0.02479 -2.52068 D77 1.31674 -0.00003 0.00000 0.03463 0.03466 1.35140 D78 3.08689 -0.00020 0.00000 0.02884 0.02888 3.11578 D79 -0.40322 -0.00022 0.00000 0.02418 0.02425 -0.37897 D80 1.42467 0.00012 0.00000 0.00154 0.00174 1.42641 D81 1.49796 0.00013 0.00000 0.00162 0.00194 1.49990 D82 -2.79445 -0.00002 0.00000 -0.00435 -0.00420 -2.79865 D83 -2.72115 0.00000 0.00000 -0.00427 -0.00400 -2.72515 D84 -0.76625 -0.00007 0.00000 -0.00889 -0.00853 -0.77478 D85 -0.69295 -0.00006 0.00000 -0.00880 -0.00833 -0.70129 D86 -1.07362 -0.00033 0.00000 0.03894 0.03906 -1.03456 D87 -2.84973 -0.00028 0.00000 0.02338 0.02337 -2.82636 D88 0.70139 -0.00048 0.00000 0.04108 0.04100 0.74239 D89 1.08351 0.00002 0.00000 0.05812 0.05840 1.14192 D90 -0.69260 0.00007 0.00000 0.04256 0.04271 -0.64989 D91 2.85853 -0.00013 0.00000 0.06026 0.06034 2.91887 D92 3.10723 -0.00004 0.00000 0.05688 0.05712 -3.11883 D93 1.33111 0.00001 0.00000 0.04132 0.04143 1.37254 D94 -1.40095 -0.00020 0.00000 0.05902 0.05907 -1.34188 D95 1.15768 0.00000 0.00000 0.00992 0.00980 1.16747 D96 -1.81966 0.00002 0.00000 0.00928 0.00917 -1.81049 D97 -0.60754 0.00020 0.00000 -0.01121 -0.01120 -0.61874 D98 2.69830 0.00022 0.00000 -0.01186 -0.01182 2.68648 D99 2.95844 0.00003 0.00000 0.00864 0.00866 2.96710 D100 -0.01890 0.00005 0.00000 0.00800 0.00804 -0.01086 D101 1.83389 0.00000 0.00000 0.00250 0.00262 1.83651 D102 -1.14491 0.00010 0.00000 0.00684 0.00698 -1.13794 D103 -2.75826 -0.00014 0.00000 0.00176 0.00167 -2.75659 D104 0.54613 -0.00004 0.00000 0.00610 0.00603 0.55215 D105 0.02320 -0.00018 0.00000 -0.00452 -0.00455 0.01864 D106 -2.95561 -0.00009 0.00000 -0.00019 -0.00019 -2.95580 D107 -0.02672 -0.00003 0.00000 -0.01149 -0.01150 -0.03822 D108 2.95156 -0.00004 0.00000 -0.01101 -0.01103 2.94052 D109 -3.00598 0.00007 0.00000 -0.00722 -0.00721 -3.01319 D110 -0.02770 0.00005 0.00000 -0.00673 -0.00674 -0.03444 Item Value Threshold Converged? Maximum Force 0.009754 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.128483 0.001800 NO RMS Displacement 0.026279 0.001200 NO Predicted change in Energy=-8.488416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.632527 0.558167 -3.365692 2 6 0 -9.951564 0.098357 -3.538447 3 8 0 -10.105352 -1.110225 -3.610894 4 6 0 -8.657350 1.969025 -3.387897 5 8 0 -7.570994 2.520478 -3.306483 6 6 0 -10.056474 2.433278 -3.510519 7 1 0 -10.289708 3.409929 -3.940555 8 6 0 -10.861524 1.279987 -3.604608 9 1 0 -11.813304 1.199733 -4.135489 10 6 0 -11.899995 3.501350 -1.867753 11 1 0 -12.315479 4.255069 -1.143713 12 1 0 -11.988770 3.961710 -2.889962 13 6 0 -12.735966 2.227047 -1.804928 14 1 0 -13.465320 2.195745 -2.659795 15 1 0 -13.349330 2.241976 -0.859624 16 6 0 -11.904865 0.990526 -1.756798 17 1 0 -12.412322 0.047785 -2.017379 18 6 0 -10.462054 3.275025 -1.543262 19 1 0 -9.801234 4.177449 -1.601097 20 6 0 -10.050808 2.167110 -0.809082 21 1 0 -9.090674 2.176509 -0.270904 22 6 0 -10.777186 0.980074 -0.934247 23 1 0 -10.382923 0.037742 -0.525377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407526 0.000000 3 O 2.238944 1.220480 0.000000 4 C 1.411251 2.279705 3.410018 0.000000 5 O 2.231820 3.404055 4.438202 1.221023 0.000000 6 C 2.358949 2.337443 3.545261 1.479228 2.495364 7 H 3.348024 3.352990 4.535907 2.246381 2.929944 8 C 2.355108 1.492868 2.506980 2.319509 3.529204 9 H 3.334897 2.244006 2.920309 3.333280 4.519824 10 C 4.645696 4.262389 5.246514 3.895331 4.666079 11 H 5.671721 5.348000 6.305397 4.862538 5.495136 12 H 4.803623 4.415455 5.458162 3.913707 4.665553 13 C 4.696739 3.910154 4.617253 4.382634 5.386808 14 H 5.151295 4.185397 4.808681 4.868071 5.938580 15 H 5.600341 4.828665 5.415730 5.336792 6.281229 16 C 3.672011 2.790273 3.330026 3.763549 4.850228 17 H 4.045403 2.893360 3.033544 4.435008 5.586989 18 C 3.748298 3.785840 4.861354 2.892278 3.469368 19 H 4.192717 4.518287 5.664916 3.062394 3.260040 20 C 3.337136 3.426226 4.312082 2.937899 3.537140 21 H 3.522307 3.966950 4.794552 3.153802 3.412108 22 C 3.269479 2.870703 3.461958 3.390004 4.275513 23 H 3.376702 3.044394 3.303829 3.860243 4.669632 6 7 8 9 10 6 C 0.000000 7 H 1.092326 0.000000 8 C 1.409624 2.230804 0.000000 9 H 2.235772 2.691526 1.092776 0.000000 10 C 2.690358 2.626383 3.004919 3.232272 0.000000 11 H 3.744837 3.555325 4.125664 4.305576 1.124702 12 H 2.540663 2.072444 2.995504 3.034904 1.124599 13 C 3.182963 3.456051 2.765737 2.708910 1.525334 14 H 3.521419 3.633057 2.917368 2.428758 2.186819 15 H 4.231636 4.496392 3.827472 3.765227 2.168622 16 C 2.928074 3.637449 2.141669 2.389627 2.513279 17 H 3.670159 4.416798 2.538226 2.484390 3.494564 18 C 2.177874 2.407264 2.896361 3.585019 1.491372 19 H 2.598687 2.510131 3.678799 4.397540 2.221039 20 C 2.714524 3.377543 3.042896 3.886798 2.514055 21 H 3.390252 4.052820 3.879852 4.827196 3.492480 22 C 3.044405 3.896115 2.688473 3.371904 2.913582 23 H 3.841384 4.800393 3.354683 4.053285 4.012488 11 12 13 14 15 11 H 0.000000 12 H 1.800606 0.000000 13 C 2.174141 2.178223 0.000000 14 H 2.803829 2.313398 1.124160 0.000000 15 H 2.280811 2.988458 1.126960 1.804496 0.000000 16 C 3.346898 3.181043 1.490648 2.168635 2.111286 17 H 4.298129 4.032320 2.213383 2.476940 2.651953 18 C 2.134318 2.148488 2.517420 3.380992 3.141801 19 H 2.556689 2.548143 3.529627 4.298084 4.109115 20 C 3.098433 3.362491 2.864503 3.883922 3.299758 21 H 3.934664 4.294807 3.955242 4.984446 4.299654 22 C 3.624336 3.766020 2.479888 3.417811 2.865988 23 H 4.680061 4.854641 3.459353 4.325956 3.710787 16 17 18 19 20 16 C 0.000000 17 H 1.101896 0.000000 18 C 2.710395 3.800449 0.000000 19 H 3.821778 4.903590 1.119998 0.000000 20 C 2.391662 3.395331 1.391265 2.175094 0.000000 21 H 3.396190 4.314509 2.169404 2.505608 1.100719 22 C 1.395836 2.171637 2.395205 3.408867 1.397264 23 H 2.177270 2.518856 3.394460 4.316562 2.173706 21 22 23 21 H 0.000000 22 C 2.171590 0.000000 23 H 2.511770 1.100277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.141869 0.054574 0.246324 2 6 0 -1.431024 1.163972 -0.248716 3 8 0 -1.883098 2.266477 0.015258 4 6 0 -1.511250 -1.114252 -0.230955 5 8 0 -2.049888 -2.168268 0.068739 6 6 0 -0.307850 -0.740954 -1.005934 7 1 0 0.091592 -1.402063 -1.778305 8 6 0 -0.253599 0.667549 -1.020654 9 1 0 0.173960 1.287990 -1.812112 10 6 0 2.351350 -0.769712 -0.598679 11 1 0 3.348069 -1.233664 -0.361497 12 1 0 2.127498 -1.030201 -1.669547 13 6 0 2.451428 0.745014 -0.449574 14 1 0 2.575814 1.229311 -1.456410 15 1 0 3.378694 0.990686 0.141917 16 6 0 1.300685 1.331344 0.294764 17 1 0 1.142373 2.415601 0.178581 18 6 0 1.321176 -1.378971 0.291118 19 1 0 1.191830 -2.487695 0.199482 20 6 0 0.876243 -0.726791 1.436680 21 1 0 0.414628 -1.292831 2.260144 22 6 0 0.841100 0.670029 1.434854 23 1 0 0.324824 1.217233 2.237746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596265 0.8541163 0.6489298 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4461125593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.012249 0.000548 0.008915 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.499363697431E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 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 8 0.000592954 -0.000874299 -0.001981510 2 6 -0.000064027 0.003461983 0.000593315 3 8 0.000277507 0.000368646 0.000476306 4 6 0.007274073 -0.000725157 0.003718842 5 8 -0.000025662 0.000073134 -0.000139632 6 6 -0.005779636 -0.000800064 -0.000244185 7 1 0.001412664 0.000580562 -0.000573827 8 6 -0.003163659 -0.004192375 -0.001170225 9 1 -0.001079949 0.001261745 0.000272744 10 6 -0.001021831 -0.001581204 -0.000220783 11 1 0.000264756 -0.000602096 0.000599000 12 1 -0.001197590 0.000878694 0.001420620 13 6 0.000312433 0.002476661 -0.000647875 14 1 0.002882042 -0.000308936 0.000746693 15 1 -0.000787481 0.000152366 -0.000507712 16 6 -0.000130966 -0.000542332 -0.000284910 17 1 0.000227525 -0.000445161 0.000186271 18 6 0.006265397 0.009934440 -0.002929871 19 1 -0.006556458 -0.009124423 0.000177582 20 6 -0.000175303 -0.000681780 0.000777641 21 1 0.000049973 -0.000047995 -0.000135153 22 6 0.000422448 0.000722090 -0.000073599 23 1 0.000000789 0.000015501 -0.000059731 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934440 RMS 0.002565394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011229484 RMS 0.001030821 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07064 -0.00333 0.00110 0.00402 0.00543 Eigenvalues --- 0.00741 0.00912 0.01085 0.01099 0.01314 Eigenvalues --- 0.01568 0.01732 0.02018 0.02144 0.02232 Eigenvalues --- 0.02432 0.02468 0.02785 0.02819 0.02844 Eigenvalues --- 0.03013 0.03223 0.03238 0.03383 0.03667 Eigenvalues --- 0.04266 0.04642 0.05140 0.05569 0.05734 Eigenvalues --- 0.07454 0.08322 0.08518 0.10413 0.10521 Eigenvalues --- 0.10698 0.12166 0.14541 0.15243 0.16634 Eigenvalues --- 0.24441 0.25768 0.27361 0.28357 0.28561 Eigenvalues --- 0.31365 0.32233 0.33562 0.36086 0.37118 Eigenvalues --- 0.38046 0.39570 0.41435 0.41912 0.42950 Eigenvalues --- 0.43715 0.45784 0.50170 0.55495 0.66765 Eigenvalues --- 0.76116 1.00418 1.09725 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.55157 -0.53095 0.24075 -0.12525 0.12150 D97 D103 D104 R23 A39 1 -0.11942 0.11807 0.10442 0.10370 0.10184 RFO step: Lambda0=2.836941123D-05 Lambda=-3.35232130D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.02386756 RMS(Int)= 0.00075211 Iteration 2 RMS(Cart)= 0.00066154 RMS(Int)= 0.00023679 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65984 0.00102 0.00000 0.00011 0.00016 2.66000 R2 2.66688 -0.00008 0.00000 -0.00123 -0.00121 2.66567 R3 2.30637 -0.00043 0.00000 -0.00008 -0.00008 2.30629 R4 2.82111 -0.00126 0.00000 -0.00282 -0.00281 2.81830 R5 2.30740 0.00000 0.00000 -0.00012 -0.00012 2.30728 R6 2.79534 0.00640 0.00000 0.00164 0.00160 2.79694 R7 2.06420 0.00059 0.00000 0.00151 0.00122 2.06542 R8 2.66380 0.00036 0.00000 0.00447 0.00410 2.66791 R9 4.11559 -0.00086 0.00000 -0.01050 -0.01036 4.10523 R10 3.91635 0.00097 0.00000 0.09970 0.09973 4.01609 R11 2.06505 0.00046 0.00000 0.00083 0.00076 2.06581 R12 5.51303 -0.00060 0.00000 -0.16097 -0.16168 5.35135 R13 4.04717 -0.00047 0.00000 0.00963 0.00997 4.05714 R14 4.58969 -0.00055 0.00000 -0.20928 -0.20906 4.38063 R15 2.12538 -0.00012 0.00000 0.00059 0.00059 2.12596 R16 2.12518 -0.00055 0.00000 -0.00094 -0.00084 2.12435 R17 2.88246 -0.00156 0.00000 -0.00252 -0.00217 2.88029 R18 2.81829 -0.00003 0.00000 -0.00059 -0.00053 2.81775 R19 2.12435 -0.00131 0.00000 -0.00099 -0.00049 2.12387 R20 2.12965 0.00000 0.00000 -0.00119 -0.00119 2.12846 R21 2.81692 0.00065 0.00000 -0.00040 -0.00039 2.81653 R22 2.08228 0.00023 0.00000 0.00026 0.00026 2.08254 R23 2.63775 -0.00003 0.00000 -0.00207 -0.00208 2.63567 R24 2.11649 -0.01123 0.00000 -0.00022 -0.00022 2.11627 R25 2.62911 0.00053 0.00000 0.00007 0.00007 2.62918 R26 2.08006 -0.00002 0.00000 -0.00009 -0.00009 2.07997 R27 2.64045 -0.00068 0.00000 0.00038 0.00036 2.64081 R28 2.07922 -0.00004 0.00000 0.00020 0.00020 2.07942 A1 1.88407 0.00003 0.00000 0.00022 0.00015 1.88422 A2 2.03629 -0.00138 0.00000 -0.00162 -0.00160 2.03469 A3 1.89451 0.00212 0.00000 0.00092 0.00086 1.89537 A4 2.35232 -0.00074 0.00000 0.00075 0.00077 2.35310 A5 2.02062 0.00096 0.00000 0.00005 0.00010 2.02073 A6 1.90890 -0.00173 0.00000 0.00139 0.00127 1.91018 A7 2.35366 0.00077 0.00000 -0.00144 -0.00138 2.35228 A8 2.11204 -0.00034 0.00000 -0.00353 -0.00334 2.10870 A9 1.86392 0.00043 0.00000 -0.00239 -0.00231 1.86161 A10 1.79524 -0.00011 0.00000 0.00565 0.00570 1.80094 A11 2.19357 0.00008 0.00000 0.00178 0.00145 2.19502 A12 1.54107 -0.00029 0.00000 -0.00412 -0.00405 1.53702 A13 1.84435 0.00002 0.00000 0.00746 0.00736 1.85171 A14 1.78598 -0.00018 0.00000 0.00079 0.00048 1.78646 A15 1.87183 -0.00081 0.00000 0.00065 0.00066 1.87249 A16 2.08782 0.00083 0.00000 0.00331 0.00361 2.09143 A17 2.46247 0.00080 0.00000 0.01436 0.01396 2.47643 A18 1.72311 0.00050 0.00000 0.00383 0.00395 1.72706 A19 2.20177 -0.00011 0.00000 0.00082 0.00044 2.20222 A20 1.80420 -0.00023 0.00000 0.00137 0.00124 1.80544 A21 1.90839 -0.00015 0.00000 -0.00841 -0.00851 1.89988 A22 1.55571 -0.00001 0.00000 -0.00360 -0.00356 1.55215 A23 0.83417 -0.00008 0.00000 0.02341 0.02322 0.85739 A24 1.85632 -0.00002 0.00000 0.00197 0.00174 1.85806 A25 1.90804 -0.00016 0.00000 0.00002 -0.00005 1.90799 A26 1.89422 0.00000 0.00000 -0.00639 -0.00602 1.88820 A27 1.91363 0.00018 0.00000 -0.00272 -0.00202 1.91161 A28 1.91347 -0.00020 0.00000 0.00146 0.00125 1.91472 A29 1.97434 0.00019 0.00000 0.00544 0.00488 1.97922 A30 1.86197 -0.00017 0.00000 -0.03337 -0.03335 1.82861 A31 1.92572 0.00014 0.00000 -0.00685 -0.00620 1.91952 A32 1.89840 -0.00007 0.00000 0.00417 0.00411 1.90251 A33 1.97009 0.00015 0.00000 0.00527 0.00431 1.97439 A34 1.85993 -0.00011 0.00000 0.00340 0.00307 1.86300 A35 1.94248 -0.00024 0.00000 -0.00987 -0.00964 1.93284 A36 1.86226 0.00012 0.00000 0.00460 0.00501 1.86727 A37 1.24079 0.00030 0.00000 0.04759 0.04762 1.28841 A38 1.60296 0.00047 0.00000 0.05528 0.05549 1.65845 A39 1.70282 -0.00001 0.00000 -0.02574 -0.02591 1.67691 A40 1.70717 -0.00004 0.00000 0.00180 0.00193 1.70910 A41 1.68693 -0.00002 0.00000 0.00809 0.00813 1.69506 A42 2.03231 0.00027 0.00000 -0.00180 -0.00186 2.03045 A43 2.06652 -0.00014 0.00000 0.01048 0.01047 2.07699 A44 2.10019 -0.00010 0.00000 -0.00209 -0.00214 2.09805 A45 1.61248 0.00043 0.00000 0.01380 0.01354 1.62602 A46 1.72632 -0.00011 0.00000 -0.00113 -0.00101 1.72531 A47 1.68489 -0.00020 0.00000 -0.00408 -0.00397 1.68092 A48 2.02124 0.00012 0.00000 -0.00075 -0.00064 2.02060 A49 2.11843 -0.00018 0.00000 -0.00435 -0.00446 2.11397 A50 2.08804 0.00001 0.00000 0.00209 0.00207 2.09011 A51 2.10488 0.00002 0.00000 0.00061 0.00067 2.10555 A52 2.06643 -0.00004 0.00000 -0.00087 -0.00100 2.06542 A53 2.09961 0.00002 0.00000 0.00061 0.00069 2.10031 A54 2.05603 0.00002 0.00000 0.00293 0.00278 2.05881 A55 2.11167 -0.00004 0.00000 -0.00154 -0.00146 2.11022 A56 2.10368 0.00002 0.00000 -0.00139 -0.00130 2.10238 D1 3.08002 0.00066 0.00000 0.01395 0.01388 3.09391 D2 -0.05115 0.00057 0.00000 0.00992 0.00989 -0.04126 D3 -3.08880 -0.00027 0.00000 -0.01926 -0.01926 -3.10805 D4 0.05209 -0.00094 0.00000 -0.01626 -0.01623 0.03586 D5 0.03113 -0.00015 0.00000 0.00033 0.00035 0.03148 D6 2.69301 -0.00038 0.00000 0.00908 0.00897 2.70199 D7 -2.41882 0.00072 0.00000 -0.03315 -0.03335 -2.45217 D8 -1.94958 0.00006 0.00000 0.00775 0.00782 -1.94176 D9 -3.09735 -0.00025 0.00000 -0.00472 -0.00466 -3.10201 D10 -0.43546 -0.00049 0.00000 0.00403 0.00396 -0.43150 D11 0.73589 0.00061 0.00000 -0.03820 -0.03836 0.69753 D12 1.20513 -0.00005 0.00000 0.00269 0.00281 1.20794 D13 -2.70561 0.00041 0.00000 0.02371 0.02378 -2.68183 D14 -0.03236 0.00079 0.00000 0.01644 0.01641 -0.01595 D15 1.90494 0.00093 0.00000 0.02615 0.02606 1.93100 D16 0.43509 -0.00045 0.00000 0.02753 0.02761 0.46270 D17 3.10834 -0.00006 0.00000 0.02026 0.02024 3.12858 D18 -1.23755 0.00007 0.00000 0.02996 0.02990 -1.20765 D19 -2.57613 0.00032 0.00000 0.00456 0.00460 -2.57153 D20 1.12647 -0.00020 0.00000 0.01484 0.01488 1.14135 D21 -0.76098 -0.00003 0.00000 0.00824 0.00841 -0.75257 D22 0.00069 -0.00036 0.00000 -0.00994 -0.00992 -0.00923 D23 -2.62092 -0.00042 0.00000 -0.02031 -0.02038 -2.64130 D24 2.71788 -0.00036 0.00000 0.01622 0.01598 2.73386 D25 1.85253 -0.00022 0.00000 -0.00884 -0.00873 1.84380 D26 2.64583 -0.00010 0.00000 -0.01957 -0.01950 2.62633 D27 0.02422 -0.00015 0.00000 -0.02994 -0.02996 -0.00574 D28 -0.92016 -0.00010 0.00000 0.00659 0.00640 -0.91376 D29 -1.78551 0.00005 0.00000 -0.01846 -0.01830 -1.80382 D30 -1.90233 -0.00043 0.00000 -0.01840 -0.01844 -1.92078 D31 1.75925 -0.00048 0.00000 -0.02877 -0.02890 1.73034 D32 0.81486 -0.00042 0.00000 0.00775 0.00745 0.82231 D33 -0.05049 -0.00028 0.00000 -0.01730 -0.01725 -0.06774 D34 -3.03317 -0.00004 0.00000 0.01549 0.01560 -3.01756 D35 1.21513 -0.00024 0.00000 0.01368 0.01370 1.22883 D36 -0.90458 -0.00018 0.00000 0.01280 0.01278 -0.89180 D37 1.13014 0.00039 0.00000 0.01956 0.01948 1.14961 D38 -0.90475 0.00019 0.00000 0.01776 0.01757 -0.88718 D39 -3.02446 0.00026 0.00000 0.01688 0.01665 -3.00781 D40 -1.08134 0.00040 0.00000 0.01776 0.01802 -1.06333 D41 -3.11623 0.00020 0.00000 0.01595 0.01611 -3.10012 D42 1.04724 0.00026 0.00000 0.01508 0.01519 1.06243 D43 0.54136 0.00003 0.00000 -0.02768 -0.02737 0.51398 D44 1.30693 -0.00067 0.00000 0.02104 0.02129 1.32822 D45 -1.15813 0.00033 0.00000 -0.01133 -0.01134 -1.16947 D46 0.65915 0.00032 0.00000 -0.02349 -0.02312 0.63603 D47 3.07865 -0.00076 0.00000 0.02601 0.02571 3.10436 D48 -1.14258 -0.00049 0.00000 0.01871 0.01850 -1.12408 D49 0.98588 -0.00061 0.00000 0.01885 0.01867 1.00454 D50 1.12689 -0.00004 0.00000 0.02618 0.02587 1.15276 D51 -3.09434 0.00022 0.00000 0.01888 0.01866 -3.07568 D52 -0.96588 0.00011 0.00000 0.01902 0.01882 -0.94706 D53 -1.11265 0.00012 0.00000 0.02903 0.02905 -1.08360 D54 0.94930 0.00038 0.00000 0.02173 0.02184 0.97114 D55 3.07776 0.00027 0.00000 0.02187 0.02200 3.09977 D56 -0.45647 0.00016 0.00000 0.00872 0.00908 -0.44740 D57 1.60548 0.00043 0.00000 0.00142 0.00187 1.60735 D58 -2.54924 0.00032 0.00000 0.00156 0.00203 -2.54721 D59 2.48279 -0.00013 0.00000 0.02706 0.02652 2.50931 D60 -1.73926 -0.00024 0.00000 0.02676 0.02639 -1.71287 D61 0.43806 -0.00001 0.00000 0.03276 0.03202 0.47008 D62 1.74520 0.00036 0.00000 0.08543 0.08538 1.83058 D63 -0.28912 0.00046 0.00000 0.08276 0.08279 -0.20633 D64 -2.35240 0.00027 0.00000 0.07104 0.07110 -2.28130 D65 -0.28350 0.00038 0.00000 0.08460 0.08445 -0.19904 D66 -2.31782 0.00048 0.00000 0.08192 0.08187 -2.23595 D67 1.90209 0.00029 0.00000 0.07021 0.07017 1.97226 D68 -2.42512 0.00038 0.00000 0.08092 0.08091 -2.34420 D69 1.82374 0.00048 0.00000 0.07824 0.07833 1.90207 D70 -0.23953 0.00029 0.00000 0.06653 0.06663 -0.17290 D71 -2.81112 -0.00031 0.00000 -0.04437 -0.04454 -2.85567 D72 -1.04674 -0.00020 0.00000 -0.03883 -0.03897 -1.08571 D73 1.74170 -0.00033 0.00000 -0.04757 -0.04764 1.69406 D74 -0.79032 -0.00045 0.00000 -0.04480 -0.04515 -0.83547 D75 0.97406 -0.00034 0.00000 -0.03925 -0.03957 0.93449 D76 -2.52068 -0.00046 0.00000 -0.04799 -0.04824 -2.56893 D77 1.35140 -0.00024 0.00000 -0.04344 -0.04341 1.30798 D78 3.11578 -0.00012 0.00000 -0.03790 -0.03783 3.07794 D79 -0.37897 -0.00025 0.00000 -0.04664 -0.04651 -0.42548 D80 1.42641 0.00022 0.00000 0.00458 0.00468 1.43109 D81 1.49990 0.00014 0.00000 0.01298 0.01348 1.51338 D82 -2.79865 0.00015 0.00000 0.00787 0.00804 -2.79061 D83 -2.72515 0.00007 0.00000 0.01627 0.01683 -2.70832 D84 -0.77478 0.00010 0.00000 0.01019 0.01074 -0.76404 D85 -0.70129 0.00002 0.00000 0.01859 0.01954 -0.68175 D86 -1.03456 -0.00009 0.00000 -0.05087 -0.05076 -1.08532 D87 -2.82636 -0.00010 0.00000 -0.03859 -0.03869 -2.86506 D88 0.74239 -0.00016 0.00000 -0.05378 -0.05396 0.68843 D89 1.14192 0.00002 0.00000 -0.06365 -0.06320 1.07871 D90 -0.64989 0.00001 0.00000 -0.05138 -0.05113 -0.70103 D91 2.91887 -0.00004 0.00000 -0.06656 -0.06640 2.85247 D92 -3.11883 -0.00017 0.00000 -0.06208 -0.06171 3.10264 D93 1.37254 -0.00018 0.00000 -0.04981 -0.04964 1.32290 D94 -1.34188 -0.00023 0.00000 -0.06499 -0.06491 -1.40679 D95 1.16747 0.00006 0.00000 -0.01147 -0.01150 1.15597 D96 -1.81049 0.00007 0.00000 -0.01141 -0.01152 -1.82201 D97 -0.61874 0.00012 0.00000 0.01125 0.01144 -0.60730 D98 2.68648 0.00013 0.00000 0.01131 0.01142 2.69790 D99 2.96710 -0.00003 0.00000 -0.00479 -0.00466 2.96244 D100 -0.01086 -0.00002 0.00000 -0.00472 -0.00468 -0.01555 D101 1.83651 -0.00025 0.00000 -0.00589 -0.00579 1.83072 D102 -1.13794 -0.00022 0.00000 -0.00833 -0.00831 -1.14625 D103 -2.75659 0.00010 0.00000 0.00710 0.00693 -2.74966 D104 0.55215 0.00012 0.00000 0.00466 0.00440 0.55655 D105 0.01864 0.00000 0.00000 -0.00259 -0.00269 0.01596 D106 -2.95580 0.00002 0.00000 -0.00503 -0.00522 -2.96102 D107 -0.03822 0.00005 0.00000 0.01207 0.01204 -0.02619 D108 2.94052 0.00003 0.00000 0.01198 0.01204 2.95256 D109 -3.01319 0.00007 0.00000 0.00963 0.00952 -3.00367 D110 -0.03444 0.00005 0.00000 0.00955 0.00952 -0.02492 Item Value Threshold Converged? Maximum Force 0.011229 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.120647 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-1.010842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.642287 0.543502 -3.390041 2 6 0 -9.965239 0.092430 -3.556458 3 8 0 -10.124675 -1.114988 -3.635130 4 6 0 -8.661118 1.953977 -3.384805 5 8 0 -7.573286 2.499176 -3.284179 6 6 0 -10.057889 2.428544 -3.504985 7 1 0 -10.281619 3.406854 -3.937933 8 6 0 -10.869439 1.277518 -3.603436 9 1 0 -11.830743 1.207934 -4.119274 10 6 0 -11.904380 3.503006 -1.850833 11 1 0 -12.315876 4.225160 -1.092667 12 1 0 -12.010952 3.999195 -2.853911 13 6 0 -12.729195 2.221521 -1.826141 14 1 0 -13.404547 2.182140 -2.723639 15 1 0 -13.396053 2.231954 -0.918500 16 6 0 -11.894534 0.989781 -1.739097 17 1 0 -12.396572 0.040499 -1.986686 18 6 0 -10.460656 3.283942 -1.549132 19 1 0 -9.805744 4.189675 -1.618963 20 6 0 -10.039374 2.182511 -0.810832 21 1 0 -9.074395 2.197777 -0.281621 22 6 0 -10.766351 0.993951 -0.919054 23 1 0 -10.370799 0.057786 -0.497187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407609 0.000000 3 O 2.237885 1.220437 0.000000 4 C 1.410611 2.279376 3.409283 0.000000 5 O 2.231284 3.404115 4.437897 1.220960 0.000000 6 C 2.360196 2.338517 3.546550 1.480077 2.495395 7 H 3.344604 3.351272 4.534685 2.245623 2.930245 8 C 2.354681 1.491381 2.505945 2.319931 3.529730 9 H 3.337589 2.245265 2.922504 3.338046 4.526657 10 C 4.665734 4.278020 5.260887 3.907852 4.671244 11 H 5.685754 5.354925 6.307350 4.875390 5.502173 12 H 4.855631 4.465571 5.506651 3.960574 4.704047 13 C 4.686614 3.894417 4.603071 4.364661 5.365292 14 H 5.080192 4.109662 4.739138 4.794718 5.866713 15 H 5.617622 4.827719 5.411471 5.345984 6.290664 16 C 3.674492 2.798254 3.340269 3.754066 4.831018 17 H 4.039439 2.894522 3.035463 4.423771 5.567105 18 C 3.769008 3.802703 4.880046 2.894277 3.458779 19 H 4.217218 4.535057 5.683844 3.070294 3.258005 20 C 3.360137 3.451435 4.342515 2.928678 3.507037 21 H 3.547622 3.993827 4.829443 3.140062 3.370390 22 C 3.289427 2.900073 3.498062 3.381358 4.249139 23 H 3.404743 3.086231 3.358967 3.854463 4.642605 6 7 8 9 10 6 C 0.000000 7 H 1.092972 0.000000 8 C 1.411795 2.234164 0.000000 9 H 2.238359 2.695907 1.093177 0.000000 10 C 2.701891 2.645483 3.015878 3.227785 0.000000 11 H 3.761066 3.592125 4.133369 4.301088 1.125012 12 H 2.589458 2.125221 3.045056 3.069976 1.124156 13 C 3.161843 3.443154 2.740185 2.663275 1.524183 14 H 3.445480 3.567508 2.831812 2.318131 2.181050 15 H 4.227516 4.494115 3.808361 3.707258 2.170233 16 C 2.926032 3.643983 2.146946 2.391004 2.515727 17 H 3.671161 4.428626 2.544844 2.496196 3.499952 18 C 2.172392 2.398651 2.900518 3.576671 1.491090 19 H 2.592728 2.493368 3.681065 4.386679 2.220259 20 C 2.705427 3.366965 3.050682 3.886462 2.510688 21 H 3.377957 4.035824 3.886324 4.827507 3.489249 22 C 3.040891 3.894958 2.701286 3.379368 2.908381 23 H 3.842558 4.802389 3.374192 4.071091 4.006715 11 12 13 14 15 11 H 0.000000 12 H 1.801672 0.000000 13 C 2.173336 2.175388 0.000000 14 H 2.831820 2.293637 1.123901 0.000000 15 H 2.273761 2.964366 1.126331 1.805846 0.000000 16 C 3.326121 3.211376 1.490442 2.161292 2.114458 17 H 4.279856 4.070879 2.212073 2.479060 2.634854 18 C 2.129810 2.148825 2.520266 3.355581 3.181341 19 H 2.564958 2.534624 3.530314 4.266367 4.148933 20 C 3.071531 3.370701 2.875328 3.870816 3.358769 21 H 3.908360 4.299436 3.967829 4.971309 4.368468 22 C 3.587741 3.784732 2.486462 3.410044 2.906542 23 H 4.637341 4.876367 3.465530 4.321295 3.749223 16 17 18 19 20 16 C 0.000000 17 H 1.102034 0.000000 18 C 2.712059 3.802518 0.000000 19 H 3.823192 4.905432 1.119883 0.000000 20 C 2.392885 3.395177 1.391300 2.176319 0.000000 21 H 3.396567 4.312534 2.169806 2.508189 1.100673 22 C 1.394734 2.169453 2.394684 3.409588 1.397456 23 H 2.175482 2.514490 3.394517 4.318585 2.173172 21 22 23 21 H 0.000000 22 C 2.172149 0.000000 23 H 2.511313 1.100380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.152538 0.034425 0.232913 2 6 0 -1.449838 1.156378 -0.245414 3 8 0 -1.916193 2.250398 0.028628 4 6 0 -1.496758 -1.122501 -0.237510 5 8 0 -2.013212 -2.186276 0.066467 6 6 0 -0.296963 -0.729167 -1.009785 7 1 0 0.102778 -1.378620 -1.792731 8 6 0 -0.260336 0.682154 -1.009884 9 1 0 0.175089 1.316310 -1.786599 10 6 0 2.374019 -0.728357 -0.602267 11 1 0 3.377558 -1.159614 -0.332864 12 1 0 2.190334 -0.997087 -1.678265 13 6 0 2.421361 0.788131 -0.456817 14 1 0 2.471170 1.269839 -1.471031 15 1 0 3.365844 1.075296 0.085501 16 6 0 1.282153 1.336291 0.332578 17 1 0 1.106457 2.421006 0.248885 18 6 0 1.343274 -1.374114 0.260237 19 1 0 1.230588 -2.481606 0.138163 20 6 0 0.888787 -0.757699 1.421782 21 1 0 0.432511 -1.350058 2.229498 22 6 0 0.840484 0.638490 1.456538 23 1 0 0.326118 1.158520 2.278629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580321 0.8533881 0.6485101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3264315578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006528 -0.000419 -0.006273 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.506047368779E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9989 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 8 0.000591415 -0.000677595 -0.001548911 2 6 -0.000125284 0.003152108 0.001105737 3 8 0.000151275 0.000152082 0.000226079 4 6 0.007095862 -0.000557772 0.003480621 5 8 0.000258637 0.000207774 -0.000388160 6 6 -0.007114221 -0.002029877 -0.000822395 7 1 0.000861132 0.000188456 -0.000183399 8 6 -0.001999025 -0.001791080 -0.000869090 9 1 -0.000317329 0.001048547 -0.000032733 10 6 -0.000278480 -0.000811330 -0.000203982 11 1 0.000139023 -0.000424443 0.000375542 12 1 -0.000547906 0.000797539 0.001072092 13 6 0.000234576 0.001509178 -0.000445437 14 1 0.001475931 -0.000270677 0.001003320 15 1 -0.000618884 0.000162540 -0.000395269 16 6 0.000036438 -0.000326341 -0.000795629 17 1 0.000124223 -0.000395042 0.000187789 18 6 0.006146907 0.009482621 -0.003013976 19 1 -0.006346613 -0.009173563 0.000401085 20 6 -0.000424820 -0.001004248 0.000875102 21 1 0.000040181 -0.000077844 -0.000112611 22 6 0.000603556 0.000819311 0.000150512 23 1 0.000013405 0.000019656 -0.000066291 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482621 RMS 0.002460779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011155877 RMS 0.001002903 Search for a saddle point. Step number 24 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 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07092 -0.00863 0.00173 0.00418 0.00492 Eigenvalues --- 0.00628 0.00916 0.01074 0.01099 0.01300 Eigenvalues --- 0.01572 0.01736 0.02018 0.02128 0.02256 Eigenvalues --- 0.02457 0.02471 0.02788 0.02808 0.02853 Eigenvalues --- 0.03088 0.03217 0.03237 0.03389 0.03660 Eigenvalues --- 0.04306 0.04659 0.05160 0.05556 0.05743 Eigenvalues --- 0.07463 0.08350 0.08527 0.10459 0.10551 Eigenvalues --- 0.10707 0.12267 0.14604 0.15249 0.16820 Eigenvalues --- 0.25615 0.27443 0.28130 0.28439 0.29015 Eigenvalues --- 0.31501 0.32216 0.33728 0.35954 0.37133 Eigenvalues --- 0.38050 0.39601 0.41437 0.41912 0.42997 Eigenvalues --- 0.43731 0.45841 0.50237 0.55495 0.66909 Eigenvalues --- 0.76152 1.00437 1.09726 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.54949 -0.53390 0.23651 -0.12442 -0.11895 D88 D103 D104 R23 A39 1 0.11828 0.11810 0.10685 0.10424 0.09984 RFO step: Lambda0=1.871950382D-05 Lambda=-8.93002264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06605696 RMS(Int)= 0.00272406 Iteration 2 RMS(Cart)= 0.00289882 RMS(Int)= 0.00092835 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00092832 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66000 0.00100 0.00000 0.01134 0.01183 2.67183 R2 2.66567 -0.00023 0.00000 -0.00294 -0.00229 2.66338 R3 2.30629 -0.00018 0.00000 0.00050 0.00050 2.30679 R4 2.81830 -0.00101 0.00000 -0.00183 -0.00218 2.81613 R5 2.30728 0.00029 0.00000 -0.00177 -0.00177 2.30551 R6 2.79694 0.00636 0.00000 0.05141 0.05134 2.84828 R7 2.06542 0.00020 0.00000 -0.00020 -0.00043 2.06499 R8 2.66791 -0.00121 0.00000 -0.04063 -0.04211 2.62580 R9 4.10523 -0.00091 0.00000 -0.01957 -0.02031 4.08491 R10 4.01609 0.00049 0.00000 0.13622 0.13802 4.15411 R11 2.06581 0.00015 0.00000 -0.00361 -0.00311 2.06269 R12 5.35135 -0.00025 0.00000 0.04851 0.04650 5.39785 R13 4.05714 -0.00058 0.00000 0.07657 0.07611 4.13325 R14 4.38063 -0.00022 0.00000 0.11147 0.11128 4.49192 R15 2.12596 -0.00007 0.00000 0.00238 0.00238 2.12835 R16 2.12435 -0.00039 0.00000 -0.00703 -0.00609 2.11826 R17 2.88029 -0.00092 0.00000 0.00272 0.00315 2.88344 R18 2.81775 -0.00021 0.00000 0.00638 0.00650 2.82426 R19 2.12387 -0.00094 0.00000 0.00371 0.00471 2.12858 R20 2.12846 0.00005 0.00000 0.00301 0.00301 2.13147 R21 2.81653 0.00045 0.00000 -0.00160 -0.00057 2.81596 R22 2.08254 0.00024 0.00000 0.00168 0.00168 2.08422 R23 2.63567 0.00010 0.00000 -0.00745 -0.00690 2.62876 R24 2.11627 -0.01116 0.00000 -0.08292 -0.08292 2.03335 R25 2.62918 0.00062 0.00000 0.00162 0.00143 2.63060 R26 2.07997 -0.00002 0.00000 -0.00061 -0.00061 2.07936 R27 2.64081 -0.00103 0.00000 -0.00044 -0.00008 2.64073 R28 2.07942 -0.00004 0.00000 0.00051 0.00051 2.07993 A1 1.88422 -0.00023 0.00000 -0.00065 -0.00074 1.88348 A2 2.03469 -0.00118 0.00000 -0.00738 -0.00687 2.02782 A3 1.89537 0.00202 0.00000 0.00840 0.00725 1.90262 A4 2.35310 -0.00083 0.00000 -0.00115 -0.00066 2.35243 A5 2.02073 0.00097 0.00000 0.01721 0.01729 2.03802 A6 1.91018 -0.00175 0.00000 -0.02072 -0.02158 1.88859 A7 2.35228 0.00078 0.00000 0.00360 0.00364 2.35592 A8 2.10870 -0.00054 0.00000 -0.01674 -0.01529 2.09341 A9 1.86161 0.00066 0.00000 0.01299 0.01192 1.87352 A10 1.80094 -0.00035 0.00000 -0.03361 -0.03161 1.76933 A11 2.19502 0.00006 0.00000 -0.00614 -0.00654 2.18848 A12 1.53702 -0.00017 0.00000 0.04834 0.04766 1.58468 A13 1.85171 0.00008 0.00000 -0.00361 -0.00476 1.84695 A14 1.78646 -0.00005 0.00000 0.02520 0.02023 1.80669 A15 1.87249 -0.00067 0.00000 -0.00055 -0.00025 1.87224 A16 2.09143 0.00071 0.00000 0.00584 0.00504 2.09647 A17 2.47643 0.00043 0.00000 0.01849 0.01801 2.49444 A18 1.72706 0.00017 0.00000 -0.01087 -0.00866 1.71840 A19 2.20222 -0.00013 0.00000 0.00278 0.00327 2.20549 A20 1.80544 0.00004 0.00000 -0.04254 -0.04383 1.76161 A21 1.89988 0.00011 0.00000 0.01440 0.01205 1.91193 A22 1.55215 0.00002 0.00000 -0.01832 -0.01830 1.53386 A23 0.85739 -0.00007 0.00000 -0.01021 -0.00912 0.84826 A24 1.85806 -0.00004 0.00000 -0.00195 -0.00148 1.85658 A25 1.90799 -0.00004 0.00000 -0.01169 -0.01149 1.89650 A26 1.88820 0.00004 0.00000 -0.01275 -0.01238 1.87582 A27 1.91161 0.00010 0.00000 0.00929 0.01047 1.92209 A28 1.91472 -0.00012 0.00000 0.01303 0.01157 1.92629 A29 1.97922 0.00005 0.00000 0.00332 0.00229 1.98151 A30 1.82861 -0.00021 0.00000 -0.03883 -0.04197 1.78665 A31 1.91952 0.00015 0.00000 0.02725 0.02788 1.94740 A32 1.90251 0.00008 0.00000 -0.01256 -0.01147 1.89104 A33 1.97439 -0.00005 0.00000 0.00367 0.00129 1.97568 A34 1.86300 -0.00017 0.00000 -0.02012 -0.02071 1.84229 A35 1.93284 -0.00013 0.00000 -0.00004 0.00059 1.93343 A36 1.86727 0.00011 0.00000 -0.00100 -0.00062 1.86665 A37 1.28841 0.00007 0.00000 0.00491 0.00456 1.29297 A38 1.65845 0.00016 0.00000 -0.00196 -0.00328 1.65517 A39 1.67691 0.00000 0.00000 -0.00365 -0.00491 1.67199 A40 1.70910 0.00011 0.00000 0.02160 0.02179 1.73089 A41 1.69506 -0.00010 0.00000 -0.03682 -0.03597 1.65909 A42 2.03045 0.00016 0.00000 0.00180 0.00206 2.03251 A43 2.07699 -0.00002 0.00000 0.01425 0.01395 2.09094 A44 2.09805 -0.00014 0.00000 -0.00776 -0.00783 2.09022 A45 1.62602 0.00033 0.00000 0.02241 0.02112 1.64714 A46 1.72531 -0.00005 0.00000 -0.02599 -0.02507 1.70024 A47 1.68092 -0.00016 0.00000 0.02718 0.02745 1.70837 A48 2.02060 0.00001 0.00000 -0.00015 -0.00021 2.02039 A49 2.11397 -0.00002 0.00000 -0.01346 -0.01384 2.10013 A50 2.09011 -0.00002 0.00000 0.00449 0.00470 2.09481 A51 2.10555 0.00008 0.00000 0.00533 0.00558 2.11113 A52 2.06542 -0.00009 0.00000 -0.00437 -0.00512 2.06031 A53 2.10031 -0.00001 0.00000 -0.00416 -0.00391 2.09640 A54 2.05881 0.00002 0.00000 0.00555 0.00563 2.06444 A55 2.11022 -0.00002 0.00000 -0.00289 -0.00292 2.10729 A56 2.10238 -0.00001 0.00000 -0.00383 -0.00394 2.09844 D1 3.09391 0.00042 0.00000 -0.02305 -0.02261 3.07129 D2 -0.04126 0.00046 0.00000 -0.00623 -0.00633 -0.04759 D3 -3.10805 -0.00011 0.00000 0.08266 0.08171 -3.02634 D4 0.03586 -0.00071 0.00000 0.04769 0.04638 0.08224 D5 0.03148 -0.00014 0.00000 -0.03977 -0.04014 -0.00866 D6 2.70199 -0.00039 0.00000 -0.02427 -0.02414 2.67785 D7 -2.45217 0.00049 0.00000 0.03648 0.03839 -2.41378 D8 -1.94176 -0.00013 0.00000 -0.05090 -0.04968 -1.99144 D9 -3.10201 -0.00010 0.00000 -0.01854 -0.01953 -3.12154 D10 -0.43150 -0.00035 0.00000 -0.00303 -0.00353 -0.43503 D11 0.69753 0.00053 0.00000 0.05772 0.05899 0.75652 D12 1.20794 -0.00009 0.00000 -0.02966 -0.02907 1.17886 D13 -2.68183 0.00017 0.00000 -0.05382 -0.05358 -2.73541 D14 -0.01595 0.00057 0.00000 -0.07290 -0.07255 -0.08850 D15 1.93100 0.00076 0.00000 -0.08602 -0.08665 1.84435 D16 0.46270 -0.00058 0.00000 -0.09820 -0.09820 0.36450 D17 3.12858 -0.00018 0.00000 -0.11728 -0.11717 3.01142 D18 -1.20765 0.00000 0.00000 -0.13039 -0.13126 -1.33891 D19 -2.57153 0.00060 0.00000 0.09590 0.09634 -2.47519 D20 1.14135 0.00001 0.00000 0.11436 0.11447 1.25582 D21 -0.75257 0.00003 0.00000 0.08396 0.08604 -0.66652 D22 -0.00923 -0.00024 0.00000 0.06677 0.06675 0.05751 D23 -2.64130 -0.00025 0.00000 0.04902 0.04894 -2.59236 D24 2.73386 -0.00035 0.00000 0.03943 0.04011 2.77397 D25 1.84380 -0.00029 0.00000 0.06024 0.06186 1.90566 D26 2.62633 -0.00002 0.00000 0.04316 0.04383 2.67016 D27 -0.00574 -0.00002 0.00000 0.02541 0.02603 0.02029 D28 -0.91376 -0.00013 0.00000 0.01583 0.01719 -0.89657 D29 -1.80382 -0.00007 0.00000 0.03664 0.03894 -1.76488 D30 -1.92078 -0.00015 0.00000 0.10065 0.09937 -1.82141 D31 1.73034 -0.00016 0.00000 0.08290 0.08156 1.81190 D32 0.82231 -0.00027 0.00000 0.07331 0.07273 0.89504 D33 -0.06774 -0.00021 0.00000 0.09412 0.09447 0.02674 D34 -3.01756 -0.00043 0.00000 -0.07114 -0.07143 -3.08900 D35 1.22883 -0.00050 0.00000 -0.07188 -0.07165 1.15718 D36 -0.89180 -0.00042 0.00000 -0.07748 -0.07737 -0.96917 D37 1.14961 0.00021 0.00000 -0.06267 -0.06373 1.08589 D38 -0.88718 0.00014 0.00000 -0.06341 -0.06394 -0.95112 D39 -3.00781 0.00022 0.00000 -0.06901 -0.06966 -3.07747 D40 -1.06333 0.00019 0.00000 -0.07176 -0.07254 -1.13587 D41 -3.10012 0.00012 0.00000 -0.07250 -0.07276 3.11031 D42 1.06243 0.00020 0.00000 -0.07810 -0.07848 0.98396 D43 0.51398 -0.00008 0.00000 -0.16397 -0.16293 0.35106 D44 1.32822 -0.00060 0.00000 -0.11936 -0.12011 1.20811 D45 -1.16947 0.00018 0.00000 -0.05280 -0.05215 -1.22162 D46 0.63603 0.00029 0.00000 0.00128 0.00106 0.63709 D47 3.10436 -0.00060 0.00000 -0.07671 -0.07668 3.02768 D48 -1.12408 -0.00041 0.00000 -0.07146 -0.07136 -1.19545 D49 1.00454 -0.00056 0.00000 -0.08335 -0.08343 0.92111 D50 1.15276 0.00003 0.00000 -0.07583 -0.07628 1.07648 D51 -3.07568 0.00022 0.00000 -0.07058 -0.07097 3.13653 D52 -0.94706 0.00008 0.00000 -0.08248 -0.08304 -1.03009 D53 -1.08360 0.00014 0.00000 -0.07468 -0.07500 -1.15860 D54 0.97114 0.00033 0.00000 -0.06943 -0.06969 0.90145 D55 3.09977 0.00018 0.00000 -0.08132 -0.08175 3.01801 D56 -0.44740 0.00009 0.00000 -0.00244 -0.00224 -0.44963 D57 1.60735 0.00028 0.00000 0.00281 0.00308 1.61042 D58 -2.54721 0.00013 0.00000 -0.00908 -0.00899 -2.55620 D59 2.50931 -0.00002 0.00000 0.08029 0.07925 2.58856 D60 -1.71287 -0.00003 0.00000 0.07023 0.07029 -1.64258 D61 0.47008 0.00002 0.00000 0.08973 0.08877 0.55885 D62 1.83058 0.00024 0.00000 0.10134 0.10091 1.93149 D63 -0.20633 0.00032 0.00000 0.11741 0.11699 -0.08934 D64 -2.28130 0.00015 0.00000 0.12487 0.12468 -2.15662 D65 -0.19904 0.00026 0.00000 0.10507 0.10337 -0.09567 D66 -2.23595 0.00033 0.00000 0.12114 0.11945 -2.11650 D67 1.97226 0.00016 0.00000 0.12861 0.12715 2.09941 D68 -2.34420 0.00030 0.00000 0.07893 0.07862 -2.26559 D69 1.90207 0.00037 0.00000 0.09500 0.09470 1.99677 D70 -0.17290 0.00021 0.00000 0.10246 0.10239 -0.07050 D71 -2.85567 -0.00025 0.00000 -0.06541 -0.06614 -2.92180 D72 -1.08571 -0.00014 0.00000 -0.08328 -0.08364 -1.16935 D73 1.69406 -0.00026 0.00000 -0.10927 -0.10901 1.58505 D74 -0.83547 -0.00035 0.00000 -0.06782 -0.06865 -0.90412 D75 0.93449 -0.00024 0.00000 -0.08569 -0.08616 0.84833 D76 -2.56893 -0.00036 0.00000 -0.11168 -0.11153 -2.68046 D77 1.30798 -0.00026 0.00000 -0.04371 -0.04447 1.26352 D78 3.07794 -0.00016 0.00000 -0.06157 -0.06197 3.01597 D79 -0.42548 -0.00028 0.00000 -0.08756 -0.08734 -0.51282 D80 1.43109 -0.00003 0.00000 0.01276 0.01097 1.44206 D81 1.51338 -0.00016 0.00000 0.04226 0.04001 1.55339 D82 -2.79061 0.00005 0.00000 0.00086 -0.00004 -2.79066 D83 -2.70832 -0.00008 0.00000 0.03036 0.02899 -2.67933 D84 -0.76404 0.00002 0.00000 -0.01180 -0.01210 -0.77613 D85 -0.68175 -0.00011 0.00000 0.01770 0.01694 -0.66480 D86 -1.08532 0.00012 0.00000 -0.03202 -0.03223 -1.11755 D87 -2.86506 -0.00004 0.00000 -0.05500 -0.05484 -2.91990 D88 0.68843 0.00000 0.00000 -0.07388 -0.07419 0.61425 D89 1.07871 0.00018 0.00000 0.00661 0.00627 1.08499 D90 -0.70103 0.00002 0.00000 -0.01638 -0.01634 -0.71737 D91 2.85247 0.00006 0.00000 -0.03525 -0.03569 2.81678 D92 3.10264 -0.00003 0.00000 -0.01795 -0.01836 3.08428 D93 1.32290 -0.00019 0.00000 -0.04093 -0.04098 1.28192 D94 -1.40679 -0.00015 0.00000 -0.05981 -0.06032 -1.46712 D95 1.15597 -0.00010 0.00000 -0.00641 -0.00761 1.14836 D96 -1.82201 -0.00001 0.00000 0.00198 0.00101 -1.82101 D97 -0.60730 -0.00004 0.00000 0.01619 0.01649 -0.59081 D98 2.69790 0.00005 0.00000 0.02458 0.02510 2.72301 D99 2.96244 -0.00007 0.00000 -0.00599 -0.00610 2.95634 D100 -0.01555 0.00002 0.00000 0.00240 0.00252 -0.01303 D101 1.83072 -0.00018 0.00000 -0.03071 -0.02963 1.80109 D102 -1.14625 -0.00005 0.00000 -0.00838 -0.00707 -1.15332 D103 -2.74966 0.00011 0.00000 0.01020 0.00939 -2.74027 D104 0.55655 0.00024 0.00000 0.03252 0.03196 0.58851 D105 0.01596 -0.00001 0.00000 -0.01795 -0.01827 -0.00232 D106 -2.96102 0.00012 0.00000 0.00438 0.00429 -2.95672 D107 -0.02619 0.00000 0.00000 0.00158 0.00156 -0.02462 D108 2.95256 -0.00009 0.00000 -0.00669 -0.00692 2.94565 D109 -3.00367 0.00013 0.00000 0.02290 0.02300 -2.98067 D110 -0.02492 0.00004 0.00000 0.01463 0.01452 -0.01040 Item Value Threshold Converged? Maximum Force 0.011156 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.333965 0.001800 NO RMS Displacement 0.065991 0.001200 NO Predicted change in Energy=-4.038973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.586098 0.609273 -3.324914 2 6 0 -9.902502 0.112453 -3.463765 3 8 0 -10.021944 -1.102377 -3.469688 4 6 0 -8.638974 2.013500 -3.433361 5 8 0 -7.571240 2.603112 -3.460906 6 6 0 -10.085656 2.423804 -3.536070 7 1 0 -10.350414 3.378646 -3.996798 8 6 0 -10.842410 1.260402 -3.603657 9 1 0 -11.787417 1.132969 -4.134846 10 6 0 -11.886202 3.514473 -1.813394 11 1 0 -12.253819 4.173360 -0.977201 12 1 0 -12.017184 4.101598 -2.759236 13 6 0 -12.744597 2.253658 -1.854908 14 1 0 -13.398193 2.227513 -2.771909 15 1 0 -13.454056 2.278103 -0.978389 16 6 0 -11.950214 0.998536 -1.736001 17 1 0 -12.476944 0.059258 -1.974231 18 6 0 -10.437559 3.242220 -1.566537 19 1 0 -9.781447 4.090989 -1.649561 20 6 0 -10.047635 2.130307 -0.825306 21 1 0 -9.070899 2.101408 -0.319423 22 6 0 -10.819767 0.969927 -0.925831 23 1 0 -10.450552 0.020712 -0.508573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413871 0.000000 3 O 2.238831 1.220702 0.000000 4 C 1.409400 2.282851 3.409196 0.000000 5 O 2.241389 3.411477 4.442599 1.220024 0.000000 6 C 2.363426 2.319724 3.527382 1.507245 2.521922 7 H 3.351666 3.339576 4.523860 2.260556 2.934696 8 C 2.364870 1.490230 2.504763 2.334799 3.538899 9 H 3.343455 2.246043 2.925082 3.343666 4.515713 10 C 4.649255 4.269957 5.247293 3.927048 4.707841 11 H 5.627313 5.310618 6.247173 4.874918 5.528202 12 H 4.928354 4.569630 5.618459 4.028262 4.743861 13 C 4.707232 3.905212 4.613386 4.405148 5.428165 14 H 5.106934 4.143911 4.793133 4.809729 5.879556 15 H 5.655811 4.845686 5.423432 5.411277 6.393438 16 C 3.740782 2.821956 3.337324 3.856876 4.972462 17 H 4.155183 2.974776 3.100453 4.547321 5.722528 18 C 3.667725 3.698811 4.761328 2.868744 3.494692 19 H 4.044504 4.374327 5.508335 2.967010 3.221764 20 C 3.270730 3.324795 4.176561 2.966466 3.647255 21 H 3.390350 3.812400 4.592700 3.144979 3.517043 22 C 3.297719 2.831562 3.376711 3.483189 4.432474 23 H 3.428465 3.006981 3.195816 3.975852 4.865748 6 7 8 9 10 6 C 0.000000 7 H 1.092744 0.000000 8 C 1.389514 2.209882 0.000000 9 H 2.218282 2.669662 1.091530 0.000000 10 C 2.720136 2.672892 3.061924 3.327230 0.000000 11 H 3.782815 3.656842 4.168414 4.408200 1.126274 12 H 2.673810 2.198259 3.188343 3.279916 1.120933 13 C 3.150432 3.403734 2.768211 2.714821 1.525851 14 H 3.405198 3.480578 2.856420 2.377020 2.204799 15 H 4.231913 4.467056 3.840371 3.748632 2.164258 16 C 2.957738 3.651779 2.187222 2.408118 2.517941 17 H 3.707921 4.430716 2.601822 2.509295 3.509040 18 C 2.161643 2.435647 2.870778 3.587097 1.494532 19 H 2.535935 2.518071 3.599494 4.353209 2.188425 20 C 2.726872 3.421753 3.017886 3.869700 2.504508 21 H 3.388287 4.097754 3.825145 4.782760 3.486349 22 C 3.076691 3.931038 2.693629 3.355697 2.898235 23 H 3.882492 4.842878 3.357072 4.021713 3.996250 11 12 13 14 15 11 H 0.000000 12 H 1.799110 0.000000 13 C 2.167139 2.182160 0.000000 14 H 2.883903 2.327992 1.126393 0.000000 15 H 2.243339 2.925945 1.127926 1.795104 0.000000 16 C 3.278333 3.268102 1.490139 2.163362 2.114902 17 H 4.239067 4.143444 2.213881 2.487232 2.621016 18 C 2.124415 2.157841 2.526428 3.353791 3.220978 19 H 2.563489 2.495999 3.492593 4.220552 4.150311 20 C 3.010712 3.391931 2.889447 3.876204 3.413061 21 H 3.854431 4.316717 3.984590 4.975547 4.435936 22 C 3.510146 3.821327 2.493215 3.411423 2.941695 23 H 4.551469 4.916650 3.472940 4.322181 3.786500 16 17 18 19 20 16 C 0.000000 17 H 1.102923 0.000000 18 C 2.711266 3.802177 0.000000 19 H 3.778133 4.860655 1.076003 0.000000 20 C 2.393758 3.392759 1.392054 2.143485 0.000000 21 H 3.393152 4.302314 2.173592 2.496513 1.100348 22 C 1.391080 2.162104 2.391631 3.367925 1.397416 23 H 2.170647 2.501180 3.390807 4.279802 2.170956 21 22 23 21 H 0.000000 22 C 2.169452 0.000000 23 H 2.503701 1.100652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.130015 0.133728 0.270530 2 6 0 -1.359492 1.195667 -0.256358 3 8 0 -1.748279 2.323447 0.002624 4 6 0 -1.585859 -1.075402 -0.207284 5 8 0 -2.204100 -2.095462 0.049065 6 6 0 -0.337647 -0.753904 -0.988562 7 1 0 0.027025 -1.452415 -1.745653 8 6 0 -0.235464 0.630259 -1.054893 9 1 0 0.202016 1.208568 -1.870741 10 6 0 2.329025 -0.943134 -0.486374 11 1 0 3.277187 -1.386869 -0.070947 12 1 0 2.211746 -1.359717 -1.520393 13 6 0 2.484962 0.573560 -0.545911 14 1 0 2.549424 0.941972 -1.608399 15 1 0 3.470133 0.848158 -0.070254 16 6 0 1.422789 1.302684 0.202875 17 1 0 1.351432 2.388376 0.022261 18 6 0 1.202654 -1.393373 0.386667 19 1 0 0.983256 -2.446460 0.361046 20 6 0 0.811754 -0.626874 1.480967 21 1 0 0.275555 -1.081131 2.327671 22 6 0 0.911462 0.763226 1.378730 23 1 0 0.446270 1.409570 2.138513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619110 0.8482464 0.6460965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0617974905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999055 0.030013 0.000857 0.031431 Ang= 4.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493856039393E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 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 8 -0.002280495 0.000709503 -0.002302843 2 6 0.003022390 -0.000584621 -0.000895236 3 8 0.000563649 0.001165721 0.000740157 4 6 -0.011134121 -0.000204930 0.001704994 5 8 -0.002583954 -0.000925785 0.001558337 6 6 0.017403409 0.009424889 -0.003262415 7 1 0.000870288 0.001909471 0.001918951 8 6 -0.004893522 -0.015150570 -0.003404217 9 1 -0.002409968 -0.000028851 0.001303749 10 6 -0.000900056 -0.003360527 0.000140424 11 1 0.000352164 0.000069390 -0.000110112 12 1 0.000208579 0.000043841 -0.000594374 13 6 -0.000059691 0.000198162 0.000143743 14 1 0.004591836 0.001078972 0.001144003 15 1 -0.000066254 -0.000429918 -0.000201436 16 6 -0.001357269 -0.000097028 0.003549956 17 1 0.000509651 0.000645999 -0.001115607 18 6 -0.011764123 -0.010284019 0.004100708 19 1 0.011572108 0.014813493 -0.001524224 20 6 0.000701274 0.002939418 -0.002130173 21 1 0.000009643 0.000460485 0.000232286 22 6 -0.002358952 -0.002226821 -0.001068946 23 1 0.000003417 -0.000166275 0.000072276 ------------------------------------------------------------------- Cartesian Forces: Max 0.017403409 RMS 0.004722105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018859018 RMS 0.002014223 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07097 -0.00234 0.00174 0.00419 0.00579 Eigenvalues --- 0.00821 0.00943 0.01095 0.01111 0.01317 Eigenvalues --- 0.01602 0.01745 0.02021 0.02160 0.02275 Eigenvalues --- 0.02458 0.02499 0.02790 0.02811 0.02854 Eigenvalues --- 0.03090 0.03227 0.03258 0.03401 0.03673 Eigenvalues --- 0.04314 0.04664 0.05171 0.05533 0.05748 Eigenvalues --- 0.07463 0.08371 0.08579 0.10449 0.10590 Eigenvalues --- 0.10682 0.12281 0.14664 0.15272 0.17070 Eigenvalues --- 0.25585 0.27534 0.28190 0.28461 0.30105 Eigenvalues --- 0.31700 0.32201 0.33853 0.36219 0.37188 Eigenvalues --- 0.38118 0.39671 0.41453 0.41911 0.43075 Eigenvalues --- 0.43748 0.45894 0.50278 0.55609 0.67157 Eigenvalues --- 0.76296 1.00461 1.09730 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.55029 -0.53301 0.23568 -0.12546 -0.11971 D88 D103 D104 R23 R25 1 0.11910 0.11705 0.10568 0.10158 0.10107 RFO step: Lambda0=6.800811435D-09 Lambda=-5.60860727D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.05469328 RMS(Int)= 0.00419662 Iteration 2 RMS(Cart)= 0.00343131 RMS(Int)= 0.00159641 Iteration 3 RMS(Cart)= 0.00002994 RMS(Int)= 0.00159627 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00159627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67183 -0.00268 0.00000 -0.01733 -0.01591 2.65592 R2 2.66338 -0.00007 0.00000 0.00124 0.00320 2.66658 R3 2.30679 -0.00122 0.00000 -0.00013 -0.00013 2.30666 R4 2.81613 -0.00082 0.00000 0.00041 -0.00066 2.81546 R5 2.30551 -0.00274 0.00000 0.00035 0.00035 2.30586 R6 2.84828 -0.01189 0.00000 -0.04871 -0.04885 2.79943 R7 2.06499 0.00031 0.00000 -0.00357 -0.00355 2.06144 R8 2.62580 0.01116 0.00000 0.06028 0.05678 2.68258 R9 4.08491 0.00152 0.00000 0.04227 0.04299 4.12790 R10 4.15411 -0.00053 0.00000 0.03759 0.03704 4.19115 R11 2.06269 0.00090 0.00000 0.00103 0.00188 2.06457 R12 5.39785 -0.00125 0.00000 -0.09535 -0.09604 5.30181 R13 4.13325 0.00124 0.00000 -0.02172 -0.02224 4.11101 R14 4.49192 -0.00035 0.00000 0.00173 0.00089 4.49280 R15 2.12835 -0.00016 0.00000 0.00174 0.00174 2.13009 R16 2.11826 0.00027 0.00000 0.00293 0.00226 2.12052 R17 2.88344 0.00070 0.00000 -0.00586 -0.00487 2.87857 R18 2.82426 -0.00077 0.00000 -0.01351 -0.01280 2.81146 R19 2.12858 -0.00132 0.00000 -0.01259 -0.00926 2.11931 R20 2.13147 -0.00012 0.00000 0.00023 0.00023 2.13170 R21 2.81596 -0.00048 0.00000 0.00325 0.00249 2.81844 R22 2.08422 -0.00055 0.00000 -0.00378 -0.00378 2.08044 R23 2.62876 -0.00127 0.00000 -0.00221 -0.00219 2.62657 R24 2.03335 0.01886 0.00000 0.06950 0.06950 2.10285 R25 2.63060 -0.00134 0.00000 -0.00284 -0.00240 2.62820 R26 2.07936 0.00010 0.00000 0.00094 0.00094 2.08030 R27 2.64073 0.00356 0.00000 0.00410 0.00458 2.64532 R28 2.07993 0.00017 0.00000 0.00040 0.00040 2.08033 A1 1.88348 0.00205 0.00000 0.00457 0.00465 1.88813 A2 2.02782 0.00062 0.00000 -0.00355 -0.00215 2.02567 A3 1.90262 -0.00242 0.00000 0.00822 0.00533 1.90796 A4 2.35243 0.00182 0.00000 -0.00432 -0.00292 2.34951 A5 2.03802 -0.00109 0.00000 -0.01452 -0.01391 2.02411 A6 1.88859 0.00280 0.00000 0.01128 0.00979 1.89838 A7 2.35592 -0.00172 0.00000 0.00250 0.00308 2.35900 A8 2.09341 0.00117 0.00000 0.01045 0.00791 2.10133 A9 1.87352 -0.00197 0.00000 0.00418 0.00258 1.87611 A10 1.76933 0.00081 0.00000 -0.08681 -0.08347 1.68586 A11 2.18848 0.00119 0.00000 0.02565 0.02606 2.21454 A12 1.58468 -0.00097 0.00000 -0.03263 -0.03281 1.55187 A13 1.84695 -0.00028 0.00000 0.04007 0.03785 1.88480 A14 1.80669 -0.00014 0.00000 0.06373 0.06304 1.86973 A15 1.87224 -0.00032 0.00000 -0.02146 -0.01824 1.85400 A16 2.09647 0.00033 0.00000 0.02300 0.01871 2.11518 A17 2.49444 0.00160 0.00000 0.11695 0.11463 2.60908 A18 1.71840 0.00163 0.00000 0.06592 0.06717 1.78557 A19 2.20549 0.00013 0.00000 -0.00925 -0.00911 2.19638 A20 1.76161 -0.00160 0.00000 -0.10653 -0.10542 1.65619 A21 1.91193 -0.00164 0.00000 -0.05289 -0.05230 1.85962 A22 1.53386 -0.00008 0.00000 0.01161 0.00959 1.54345 A23 0.84826 -0.00036 0.00000 0.01726 0.01702 0.86528 A24 1.85658 -0.00014 0.00000 -0.00828 -0.00870 1.84788 A25 1.89650 -0.00053 0.00000 0.00231 0.00213 1.89863 A26 1.87582 -0.00021 0.00000 -0.00589 -0.00423 1.87160 A27 1.92209 0.00091 0.00000 0.00971 0.01181 1.93390 A28 1.92629 -0.00084 0.00000 -0.00168 -0.00311 1.92317 A29 1.98151 0.00072 0.00000 0.00270 0.00097 1.98248 A30 1.78665 0.00049 0.00000 -0.05263 -0.05476 1.73189 A31 1.94740 -0.00001 0.00000 -0.02479 -0.02106 1.92634 A32 1.89104 -0.00063 0.00000 0.00170 0.00154 1.89258 A33 1.97568 0.00093 0.00000 0.01266 0.01123 1.98691 A34 1.84229 0.00021 0.00000 0.00799 0.00776 1.85005 A35 1.93343 -0.00050 0.00000 0.00898 0.00633 1.93977 A36 1.86665 -0.00007 0.00000 -0.00619 -0.00540 1.86125 A37 1.29297 0.00115 0.00000 0.05045 0.04911 1.34207 A38 1.65517 0.00142 0.00000 0.04925 0.04465 1.69982 A39 1.67199 0.00016 0.00000 0.01517 0.01390 1.68589 A40 1.73089 -0.00122 0.00000 -0.03771 -0.03682 1.69407 A41 1.65909 0.00068 0.00000 0.00622 0.00633 1.66542 A42 2.03251 0.00051 0.00000 -0.00348 -0.00456 2.02795 A43 2.09094 -0.00090 0.00000 -0.00275 -0.00184 2.08910 A44 2.09022 0.00052 0.00000 0.01252 0.01269 2.10291 A45 1.64714 -0.00009 0.00000 0.00040 -0.00185 1.64529 A46 1.70024 -0.00016 0.00000 0.00297 0.00363 1.70387 A47 1.70837 0.00008 0.00000 -0.01425 -0.01364 1.69472 A48 2.02039 0.00119 0.00000 0.01643 0.01650 2.03689 A49 2.10013 -0.00123 0.00000 -0.01436 -0.01407 2.08607 A50 2.09481 0.00011 0.00000 0.00243 0.00228 2.09709 A51 2.11113 -0.00091 0.00000 -0.00515 -0.00497 2.10616 A52 2.06031 0.00110 0.00000 0.00797 0.00757 2.06787 A53 2.09640 -0.00010 0.00000 -0.00147 -0.00129 2.09511 A54 2.06444 -0.00017 0.00000 0.00079 -0.00003 2.06441 A55 2.10729 0.00002 0.00000 -0.00043 -0.00002 2.10727 A56 2.09844 0.00021 0.00000 -0.00119 -0.00078 2.09767 D1 3.07129 0.00171 0.00000 0.04537 0.04611 3.11741 D2 -0.04759 0.00095 0.00000 0.03230 0.03171 -0.01588 D3 -3.02634 -0.00079 0.00000 -0.04261 -0.04293 -3.06927 D4 0.08224 -0.00115 0.00000 -0.06135 -0.06284 0.01940 D5 -0.00866 0.00017 0.00000 0.01386 0.01469 0.00603 D6 2.67785 0.00046 0.00000 -0.00509 -0.00563 2.67222 D7 -2.41378 0.00189 0.00000 0.10916 0.11641 -2.29737 D8 -1.99144 0.00139 0.00000 0.05119 0.05078 -1.94066 D9 -3.12154 -0.00074 0.00000 -0.00274 -0.00354 -3.12508 D10 -0.43503 -0.00045 0.00000 -0.02169 -0.02386 -0.45889 D11 0.75652 0.00098 0.00000 0.09256 0.09818 0.85470 D12 1.17886 0.00048 0.00000 0.03459 0.03255 1.21141 D13 -2.73541 0.00060 0.00000 -0.00768 -0.00523 -2.74065 D14 -0.08850 0.00157 0.00000 0.07109 0.07286 -0.01565 D15 1.84435 0.00094 0.00000 0.08093 0.08167 1.92602 D16 0.36450 0.00020 0.00000 -0.03175 -0.03105 0.33346 D17 3.01142 0.00117 0.00000 0.04702 0.04704 3.05846 D18 -1.33891 0.00054 0.00000 0.05686 0.05585 -1.28306 D19 -2.47519 -0.00109 0.00000 0.16494 0.16233 -2.31286 D20 1.25582 -0.00132 0.00000 0.07861 0.07643 1.33225 D21 -0.66652 -0.00055 0.00000 0.04602 0.04679 -0.61973 D22 0.05751 -0.00097 0.00000 -0.05015 -0.05177 0.00574 D23 -2.59236 -0.00135 0.00000 -0.04021 -0.03941 -2.63177 D24 2.77397 -0.00073 0.00000 -0.01836 -0.01515 2.75881 D25 1.90566 0.00005 0.00000 -0.00707 -0.00546 1.90020 D26 2.67016 -0.00002 0.00000 0.02807 0.02563 2.69579 D27 0.02029 -0.00040 0.00000 0.03801 0.03799 0.05828 D28 -0.89657 0.00022 0.00000 0.05986 0.06224 -0.83433 D29 -1.76488 0.00101 0.00000 0.07115 0.07194 -1.69294 D30 -1.82141 -0.00097 0.00000 0.02870 0.02540 -1.79601 D31 1.81190 -0.00135 0.00000 0.03864 0.03776 1.84966 D32 0.89504 -0.00074 0.00000 0.06049 0.06201 0.95706 D33 0.02674 0.00005 0.00000 0.07178 0.07171 0.09844 D34 -3.08900 0.00248 0.00000 -0.03519 -0.03327 -3.12227 D35 1.15718 0.00131 0.00000 -0.05247 -0.05031 1.10687 D36 -0.96917 0.00121 0.00000 -0.05230 -0.05030 -1.01947 D37 1.08589 0.00140 0.00000 -0.02622 -0.02777 1.05811 D38 -0.95112 0.00023 0.00000 -0.04350 -0.04481 -0.99593 D39 -3.07747 0.00013 0.00000 -0.04333 -0.04480 -3.12228 D40 -1.13587 0.00055 0.00000 -0.05092 -0.05197 -1.18783 D41 3.11031 -0.00062 0.00000 -0.06820 -0.06900 3.04130 D42 0.98396 -0.00071 0.00000 -0.06803 -0.06900 0.91496 D43 0.35106 0.00089 0.00000 -0.10210 -0.10262 0.24844 D44 1.20811 -0.00082 0.00000 -0.15005 -0.15654 1.05157 D45 -1.22162 0.00063 0.00000 -0.07136 -0.06973 -1.29135 D46 0.63709 -0.00015 0.00000 -0.05111 -0.05022 0.58687 D47 3.02768 -0.00087 0.00000 -0.07526 -0.07159 2.95609 D48 -1.19545 -0.00054 0.00000 -0.08284 -0.08053 -1.27598 D49 0.92111 -0.00009 0.00000 -0.07600 -0.07324 0.84788 D50 1.07648 -0.00074 0.00000 -0.06473 -0.06286 1.01362 D51 3.13653 -0.00042 0.00000 -0.07231 -0.07180 3.06473 D52 -1.03009 0.00004 0.00000 -0.06547 -0.06451 -1.09460 D53 -1.15860 -0.00047 0.00000 -0.04737 -0.04580 -1.20440 D54 0.90145 -0.00015 0.00000 -0.05495 -0.05474 0.84671 D55 3.01801 0.00031 0.00000 -0.04811 -0.04744 2.97057 D56 -0.44963 0.00015 0.00000 0.02906 0.02909 -0.42054 D57 1.61042 0.00047 0.00000 0.02148 0.02015 1.63058 D58 -2.55620 0.00093 0.00000 0.02832 0.02745 -2.52875 D59 2.58856 -0.00043 0.00000 0.08866 0.08806 2.67662 D60 -1.64258 -0.00066 0.00000 0.09179 0.09178 -1.55081 D61 0.55885 0.00033 0.00000 0.10112 0.09940 0.65825 D62 1.93149 0.00006 0.00000 0.09289 0.09461 2.02609 D63 -0.08934 0.00019 0.00000 0.09606 0.09601 0.00667 D64 -2.15662 0.00013 0.00000 0.09493 0.09484 -2.06178 D65 -0.09567 0.00003 0.00000 0.09611 0.09724 0.00157 D66 -2.11650 0.00016 0.00000 0.09928 0.09864 -2.01786 D67 2.09941 0.00009 0.00000 0.09815 0.09747 2.19688 D68 -2.26559 -0.00011 0.00000 0.08877 0.09136 -2.17422 D69 1.99677 0.00002 0.00000 0.09194 0.09277 2.08954 D70 -0.07050 -0.00005 0.00000 0.09081 0.09159 0.02109 D71 -2.92180 0.00018 0.00000 -0.08349 -0.08338 -3.00518 D72 -1.16935 0.00015 0.00000 -0.07722 -0.07745 -1.24680 D73 1.58505 0.00038 0.00000 -0.06411 -0.06361 1.52143 D74 -0.90412 -0.00055 0.00000 -0.09753 -0.09765 -1.00177 D75 0.84833 -0.00058 0.00000 -0.09127 -0.09172 0.75661 D76 -2.68046 -0.00035 0.00000 -0.07816 -0.07789 -2.75835 D77 1.26352 0.00054 0.00000 -0.08400 -0.08374 1.17978 D78 3.01597 0.00051 0.00000 -0.07774 -0.07781 2.93816 D79 -0.51282 0.00074 0.00000 -0.06463 -0.06397 -0.57679 D80 1.44206 0.00107 0.00000 0.06042 0.05975 1.50182 D81 1.55339 0.00141 0.00000 0.11024 0.10898 1.66237 D82 -2.79066 0.00044 0.00000 0.05428 0.05519 -2.73546 D83 -2.67933 0.00077 0.00000 0.10411 0.10442 -2.57491 D84 -0.77613 0.00024 0.00000 0.05581 0.05629 -0.71984 D85 -0.66480 0.00057 0.00000 0.10564 0.10552 -0.55929 D86 -1.11755 -0.00113 0.00000 -0.08496 -0.08506 -1.20261 D87 -2.91990 0.00006 0.00000 -0.04937 -0.04957 -2.96947 D88 0.61425 -0.00042 0.00000 -0.06918 -0.06972 0.54453 D89 1.08499 -0.00081 0.00000 -0.10101 -0.09940 0.98559 D90 -0.71737 0.00038 0.00000 -0.06542 -0.06390 -0.78127 D91 2.81678 -0.00010 0.00000 -0.08523 -0.08406 2.73272 D92 3.08428 -0.00085 0.00000 -0.09042 -0.09000 2.99428 D93 1.28192 0.00034 0.00000 -0.05483 -0.05450 1.22742 D94 -1.46712 -0.00014 0.00000 -0.07464 -0.07466 -1.54177 D95 1.14836 0.00100 0.00000 0.02980 0.02917 1.17753 D96 -1.82101 0.00059 0.00000 0.03531 0.03459 -1.78642 D97 -0.59081 0.00058 0.00000 0.00889 0.00951 -0.58130 D98 2.72301 0.00016 0.00000 0.01440 0.01493 2.73793 D99 2.95634 0.00010 0.00000 -0.00783 -0.00746 2.94888 D100 -0.01303 -0.00032 0.00000 -0.00232 -0.00205 -0.01508 D101 1.80109 0.00017 0.00000 0.02359 0.02459 1.82568 D102 -1.15332 -0.00044 0.00000 0.01550 0.01661 -1.13670 D103 -2.74027 -0.00019 0.00000 0.01181 0.01093 -2.72934 D104 0.58851 -0.00079 0.00000 0.00371 0.00296 0.59147 D105 -0.00232 0.00027 0.00000 0.02832 0.02820 0.02588 D106 -2.95672 -0.00033 0.00000 0.02023 0.02022 -2.93650 D107 -0.02462 0.00010 0.00000 0.02655 0.02642 0.00180 D108 2.94565 0.00049 0.00000 0.02115 0.02111 2.96676 D109 -2.98067 -0.00041 0.00000 0.01895 0.01892 -2.96175 D110 -0.01040 -0.00002 0.00000 0.01355 0.01361 0.00321 Item Value Threshold Converged? Maximum Force 0.018859 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.257207 0.001800 NO RMS Displacement 0.054849 0.001200 NO Predicted change in Energy=-4.282140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.578036 0.641003 -3.341029 2 6 0 -9.857066 0.074106 -3.475228 3 8 0 -9.906745 -1.145482 -3.466325 4 6 0 -8.709594 2.044509 -3.404679 5 8 0 -7.668464 2.680437 -3.381270 6 6 0 -10.143492 2.382246 -3.560890 7 1 0 -10.441421 3.337876 -3.994475 8 6 0 -10.866394 1.161568 -3.610968 9 1 0 -11.807877 0.996861 -4.140200 10 6 0 -11.860548 3.537070 -1.775723 11 1 0 -12.206821 4.142137 -0.889972 12 1 0 -12.000908 4.197228 -2.672197 13 6 0 -12.724398 2.287087 -1.883740 14 1 0 -13.311771 2.299821 -2.839027 15 1 0 -13.484927 2.305945 -1.050832 16 6 0 -11.962502 1.013263 -1.737694 17 1 0 -12.511348 0.088834 -1.974820 18 6 0 -10.415567 3.246448 -1.573254 19 1 0 -9.712770 4.101726 -1.686652 20 6 0 -10.037861 2.123727 -0.844477 21 1 0 -9.053755 2.077974 -0.353246 22 6 0 -10.833649 0.975094 -0.927686 23 1 0 -10.479810 0.024366 -0.500123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405452 0.000000 3 O 2.229954 1.220632 0.000000 4 C 1.411094 2.281261 3.407787 0.000000 5 O 2.233435 3.404668 4.433372 1.220207 0.000000 6 C 2.351790 2.327420 3.536927 1.481395 2.499390 7 H 3.342502 3.356081 4.545912 2.240510 2.915054 8 C 2.362294 1.489880 2.502864 2.339642 3.547743 9 H 3.346218 2.258169 2.942455 3.352299 4.532675 10 C 4.648900 4.346766 5.348063 3.848344 4.570030 11 H 5.606576 5.362254 6.315604 4.791074 5.379574 12 H 4.980976 4.716042 5.793160 4.000435 4.644729 13 C 4.693144 3.956225 4.714475 4.300088 5.287702 14 H 5.041024 4.158551 4.884446 4.643832 5.682060 15 H 5.665210 4.901038 5.527236 5.330361 6.277135 16 C 3.763492 2.886850 3.445937 3.797857 4.890764 17 H 4.200280 3.049041 3.245316 4.508047 5.669923 18 C 3.645530 3.740746 4.809539 2.776530 3.337044 19 H 4.000148 4.409257 5.544191 2.861839 3.011807 20 C 3.249974 3.339833 4.192733 2.885343 3.515578 21 H 3.349334 3.795729 4.561745 3.070962 3.383921 22 C 3.320185 2.873232 3.435212 3.433766 4.352777 23 H 3.473864 3.039989 3.239646 3.956145 4.822799 6 7 8 9 10 6 C 0.000000 7 H 1.090865 0.000000 8 C 1.419559 2.250332 0.000000 9 H 2.241666 2.714551 1.092522 0.000000 10 C 2.732896 2.641299 3.162195 3.470762 0.000000 11 H 3.806356 3.660794 4.252570 4.540473 1.127193 12 H 2.744800 2.217860 3.373965 3.526278 1.122130 13 C 3.079442 3.281973 2.775300 2.756140 1.523273 14 H 3.250518 3.263668 2.805598 2.377489 2.183448 15 H 4.179880 4.358078 3.836745 3.751052 2.163271 16 C 2.916668 3.579186 2.175455 2.407533 2.526151 17 H 3.658154 4.349698 2.556093 2.451174 3.514756 18 C 2.184392 2.423085 2.949957 3.686242 1.487759 19 H 2.579710 2.537804 3.698428 4.477673 2.222549 20 C 2.730731 3.399928 3.043959 3.906990 2.487357 21 H 3.401336 4.095305 3.839038 4.805727 3.468500 22 C 3.064336 3.891244 2.689953 3.357058 2.887457 23 H 3.878273 4.815737 3.334671 3.994956 3.984053 11 12 13 14 15 11 H 0.000000 12 H 1.794926 0.000000 13 C 2.167180 2.189461 0.000000 14 H 2.900664 2.312217 1.121491 0.000000 15 H 2.242995 2.899670 1.128049 1.796570 0.000000 16 C 3.250873 3.318494 1.491456 2.165338 2.112009 17 H 4.207005 4.198307 2.210431 2.505193 2.591755 18 C 2.116064 2.150573 2.519420 3.299437 3.252451 19 H 2.618516 2.493190 3.521599 4.186602 4.225903 20 C 2.963180 3.390209 2.885175 3.837671 3.458040 21 H 3.806662 4.307491 3.982432 4.935486 4.491534 22 C 3.452128 3.845511 2.492047 3.398413 2.969108 23 H 4.482252 4.944130 3.474547 4.320667 3.813084 16 17 18 19 20 16 C 0.000000 17 H 1.100922 0.000000 18 C 2.721611 3.811047 0.000000 19 H 3.821322 4.900855 1.112781 0.000000 20 C 2.394830 3.396557 1.390784 2.174264 0.000000 21 H 3.392804 4.305941 2.169858 2.511542 1.100848 22 C 1.389921 2.167169 2.398041 3.407084 1.399842 23 H 2.169764 2.511182 3.396697 4.315213 2.172835 21 22 23 21 H 0.000000 22 C 2.171255 0.000000 23 H 2.504498 1.100861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.137479 -0.024886 0.241022 2 6 0 -1.486889 1.123537 -0.241838 3 8 0 -1.990963 2.193006 0.061625 4 6 0 -1.439943 -1.157213 -0.230640 5 8 0 -1.932279 -2.239934 0.041806 6 6 0 -0.277659 -0.702746 -1.028818 7 1 0 0.169248 -1.359510 -1.776429 8 6 0 -0.300665 0.716520 -1.046171 9 1 0 0.086393 1.352899 -1.845429 10 6 0 2.388832 -0.834024 -0.444598 11 1 0 3.343427 -1.187918 0.039213 12 1 0 2.363860 -1.311505 -1.459765 13 6 0 2.431827 0.684134 -0.561684 14 1 0 2.427446 0.992812 -1.639850 15 1 0 3.412458 1.046972 -0.138357 16 6 0 1.354394 1.378356 0.200967 17 1 0 1.243200 2.457244 0.012116 18 6 0 1.261267 -1.335326 0.386498 19 1 0 1.058115 -2.428679 0.346598 20 6 0 0.819688 -0.581723 1.468796 21 1 0 0.288067 -1.059337 2.306132 22 6 0 0.868335 0.814094 1.374524 23 1 0 0.378432 1.437872 2.137931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587260 0.8560726 0.6491029 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4012421715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 -0.005236 0.000938 -0.034795 Ang= -4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.505878473680E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9989 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 8 0.002380507 0.000410769 0.000837044 2 6 -0.002458487 -0.001083006 0.000939113 3 8 -0.000480286 -0.000831619 -0.000158725 4 6 0.001499891 -0.004124555 -0.004999164 5 8 0.000733911 0.001143912 0.002351316 6 6 -0.009091873 -0.010771300 -0.000011289 7 1 -0.001482506 0.000103946 -0.000280347 8 6 0.009561652 0.016040868 -0.001801376 9 1 -0.000188453 -0.000120495 0.001462071 10 6 -0.000685288 0.001474975 -0.000116785 11 1 0.000000303 -0.000061142 0.000093291 12 1 -0.000563737 -0.001190223 -0.000783106 13 6 -0.000549784 0.000000582 0.001374208 14 1 0.001884125 -0.000897493 -0.000933101 15 1 -0.000216885 -0.000087820 -0.000464760 16 6 -0.000920131 0.001542415 0.000001368 17 1 -0.000330464 -0.000708858 0.000381677 18 6 0.003666602 0.003632598 0.002346640 19 1 -0.004632431 -0.005301972 0.000719184 20 6 0.001674260 0.001427392 -0.000845881 21 1 -0.000018380 -0.000059776 0.000097750 22 6 0.000187029 -0.000658138 -0.000373408 23 1 0.000030425 0.000118939 0.000164279 ------------------------------------------------------------------- Cartesian Forces: Max 0.016040868 RMS 0.003247055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011781684 RMS 0.001228933 Search for a saddle point. Step number 26 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 12 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07101 -0.00071 0.00119 0.00498 0.00571 Eigenvalues --- 0.00810 0.00967 0.01064 0.01121 0.01313 Eigenvalues --- 0.01595 0.01769 0.02023 0.02204 0.02285 Eigenvalues --- 0.02454 0.02703 0.02751 0.02790 0.02876 Eigenvalues --- 0.03127 0.03231 0.03277 0.03440 0.03763 Eigenvalues --- 0.04341 0.04697 0.05150 0.05503 0.05771 Eigenvalues --- 0.07463 0.08395 0.08747 0.10467 0.10611 Eigenvalues --- 0.10692 0.12310 0.14716 0.15289 0.17363 Eigenvalues --- 0.25769 0.27748 0.28169 0.28482 0.30667 Eigenvalues --- 0.31825 0.32447 0.34070 0.36536 0.37218 Eigenvalues --- 0.38230 0.39683 0.41473 0.41909 0.43098 Eigenvalues --- 0.43756 0.45912 0.50345 0.55559 0.67308 Eigenvalues --- 0.76315 1.00477 1.09737 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D88 D98 1 -0.54868 -0.53341 0.22978 0.12740 -0.12735 D97 D103 D104 D23 D91 1 -0.12068 0.11499 0.10349 0.10299 0.10240 RFO step: Lambda0=3.903820457D-04 Lambda=-1.80049753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.03211035 RMS(Int)= 0.00120155 Iteration 2 RMS(Cart)= 0.00107719 RMS(Int)= 0.00047233 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00047233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65592 0.00045 0.00000 0.00607 0.00612 2.66204 R2 2.66658 -0.00140 0.00000 -0.00314 -0.00296 2.66362 R3 2.30666 0.00085 0.00000 0.00014 0.00014 2.30680 R4 2.81546 0.00102 0.00000 0.00154 0.00140 2.81686 R5 2.30586 0.00127 0.00000 0.00127 0.00127 2.30713 R6 2.79943 0.00361 0.00000 0.01124 0.01130 2.81073 R7 2.06144 0.00083 0.00000 0.00193 0.00162 2.06306 R8 2.68258 -0.01178 0.00000 -0.02382 -0.02482 2.65776 R9 4.12790 0.00195 0.00000 -0.04242 -0.04269 4.08522 R10 4.19115 0.00006 0.00000 0.07793 0.07808 4.26922 R11 2.06457 -0.00063 0.00000 0.00043 0.00044 2.06501 R12 5.30181 -0.00037 0.00000 -0.19359 -0.19523 5.10658 R13 4.11101 0.00130 0.00000 -0.04641 -0.04590 4.06511 R14 4.49280 -0.00064 0.00000 -0.15765 -0.15632 4.33648 R15 2.13009 0.00004 0.00000 -0.00098 -0.00098 2.12911 R16 2.12052 -0.00008 0.00000 0.00074 0.00105 2.12157 R17 2.87857 -0.00255 0.00000 -0.00328 -0.00269 2.87587 R18 2.81146 0.00049 0.00000 0.00075 0.00058 2.81204 R19 2.11931 -0.00079 0.00000 0.00136 0.00200 2.12131 R20 2.13170 -0.00020 0.00000 -0.00344 -0.00344 2.12826 R21 2.81844 -0.00084 0.00000 -0.00114 -0.00142 2.81702 R22 2.08044 0.00068 0.00000 0.00391 0.00391 2.08436 R23 2.62657 0.00034 0.00000 0.00913 0.00927 2.63584 R24 2.10285 -0.00707 0.00000 -0.01991 -0.01991 2.08294 R25 2.62820 -0.00129 0.00000 0.00676 0.00690 2.63510 R26 2.08030 0.00003 0.00000 -0.00069 -0.00069 2.07961 R27 2.64532 0.00003 0.00000 -0.00497 -0.00467 2.64065 R28 2.08033 -0.00003 0.00000 -0.00050 -0.00050 2.07983 A1 1.88813 -0.00331 0.00000 -0.00652 -0.00644 1.88169 A2 2.02567 0.00015 0.00000 0.00194 0.00206 2.02773 A3 1.90796 0.00076 0.00000 -0.00080 -0.00105 1.90690 A4 2.34951 -0.00091 0.00000 -0.00122 -0.00110 2.34841 A5 2.02411 -0.00004 0.00000 0.00626 0.00578 2.02989 A6 1.89838 0.00087 0.00000 0.00255 0.00216 1.90054 A7 2.35900 -0.00074 0.00000 -0.00579 -0.00626 2.35274 A8 2.10133 0.00034 0.00000 0.01511 0.01548 2.11680 A9 1.87611 0.00025 0.00000 -0.00186 -0.00165 1.87445 A10 1.68586 -0.00045 0.00000 -0.01218 -0.01206 1.67380 A11 2.21454 -0.00068 0.00000 -0.02042 -0.02109 2.19345 A12 1.55187 -0.00034 0.00000 0.02013 0.02030 1.57216 A13 1.88480 0.00102 0.00000 0.00739 0.00728 1.89208 A14 1.86973 0.00058 0.00000 0.00681 0.00497 1.87471 A15 1.85400 0.00142 0.00000 0.00637 0.00664 1.86064 A16 2.11518 -0.00080 0.00000 -0.02206 -0.02163 2.09355 A17 2.60908 -0.00191 0.00000 0.03406 0.03446 2.64354 A18 1.78557 -0.00140 0.00000 0.00263 0.00281 1.78838 A19 2.19638 -0.00015 0.00000 0.01547 0.01484 2.21122 A20 1.65619 0.00043 0.00000 -0.02865 -0.02943 1.62676 A21 1.85962 0.00072 0.00000 -0.00277 -0.00279 1.85684 A22 1.54345 -0.00043 0.00000 -0.00095 -0.00117 1.54228 A23 0.86528 -0.00025 0.00000 0.02847 0.02859 0.89387 A24 1.84788 0.00029 0.00000 0.00718 0.00698 1.85486 A25 1.89863 0.00065 0.00000 0.00361 0.00355 1.90218 A26 1.87160 -0.00004 0.00000 0.00272 0.00317 1.87477 A27 1.93390 -0.00120 0.00000 -0.00564 -0.00451 1.92938 A28 1.92317 0.00098 0.00000 0.00161 0.00124 1.92442 A29 1.98248 -0.00058 0.00000 -0.00801 -0.00902 1.97345 A30 1.73189 -0.00016 0.00000 -0.03675 -0.03721 1.69468 A31 1.92634 -0.00101 0.00000 -0.01100 -0.00926 1.91708 A32 1.89258 0.00057 0.00000 0.00989 0.00956 1.90214 A33 1.98691 0.00010 0.00000 -0.00149 -0.00287 1.98404 A34 1.85005 0.00019 0.00000 0.00347 0.00312 1.85317 A35 1.93977 0.00022 0.00000 -0.01243 -0.01345 1.92632 A36 1.86125 -0.00001 0.00000 0.01364 0.01464 1.87589 A37 1.34207 0.00037 0.00000 0.05113 0.05122 1.39329 A38 1.69982 0.00019 0.00000 0.05308 0.05191 1.75173 A39 1.68589 -0.00012 0.00000 -0.01416 -0.01490 1.67099 A40 1.69407 0.00047 0.00000 0.01770 0.01818 1.71225 A41 1.66542 -0.00044 0.00000 0.00926 0.00938 1.67480 A42 2.02795 -0.00034 0.00000 -0.00455 -0.00472 2.02324 A43 2.08910 0.00062 0.00000 0.00962 0.00991 2.09901 A44 2.10291 -0.00024 0.00000 -0.00999 -0.01009 2.09282 A45 1.64529 -0.00033 0.00000 0.01508 0.01449 1.65978 A46 1.70387 0.00047 0.00000 -0.00504 -0.00502 1.69886 A47 1.69472 -0.00044 0.00000 0.00778 0.00819 1.70291 A48 2.03689 -0.00068 0.00000 -0.00172 -0.00150 2.03539 A49 2.08607 0.00131 0.00000 -0.00307 -0.00348 2.08258 A50 2.09709 -0.00050 0.00000 -0.00189 -0.00181 2.09528 A51 2.10616 0.00061 0.00000 0.00373 0.00385 2.11001 A52 2.06787 -0.00100 0.00000 -0.00896 -0.00929 2.05858 A53 2.09511 0.00036 0.00000 0.00644 0.00664 2.10175 A54 2.06441 -0.00052 0.00000 -0.00325 -0.00357 2.06085 A55 2.10727 0.00041 0.00000 -0.00036 -0.00018 2.10709 A56 2.09767 0.00008 0.00000 0.00433 0.00447 2.10214 D1 3.11741 -0.00068 0.00000 -0.01572 -0.01575 3.10166 D2 -0.01588 -0.00031 0.00000 -0.00858 -0.00865 -0.02453 D3 -3.06927 -0.00053 0.00000 -0.03423 -0.03453 -3.10380 D4 0.01940 0.00078 0.00000 0.01266 0.01268 0.03209 D5 0.00603 -0.00029 0.00000 0.00102 0.00109 0.00711 D6 2.67222 0.00060 0.00000 0.00644 0.00636 2.67858 D7 -2.29737 -0.00143 0.00000 -0.00177 -0.00138 -2.29876 D8 -1.94066 -0.00102 0.00000 0.00079 0.00068 -1.93998 D9 -3.12508 0.00016 0.00000 0.01001 0.01000 -3.11508 D10 -0.45889 0.00105 0.00000 0.01543 0.01528 -0.44362 D11 0.85470 -0.00098 0.00000 0.00722 0.00753 0.86224 D12 1.21141 -0.00057 0.00000 0.00978 0.00960 1.22101 D13 -2.74065 -0.00065 0.00000 0.00913 0.00940 -2.73125 D14 -0.01565 -0.00102 0.00000 -0.01215 -0.01218 -0.02783 D15 1.92602 -0.00004 0.00000 -0.00931 -0.00934 1.91668 D16 0.33346 0.00107 0.00000 0.06957 0.06969 0.40314 D17 3.05846 0.00070 0.00000 0.04828 0.04810 3.10656 D18 -1.28306 0.00169 0.00000 0.05112 0.05094 -1.23212 D19 -2.31286 0.00070 0.00000 0.04638 0.04611 -2.26674 D20 1.33225 0.00083 0.00000 0.06476 0.06437 1.39662 D21 -0.61973 -0.00001 0.00000 0.04490 0.04523 -0.57450 D22 0.00574 0.00077 0.00000 0.00658 0.00652 0.01227 D23 -2.63177 0.00002 0.00000 0.01430 0.01396 -2.61781 D24 2.75881 -0.00016 0.00000 0.03227 0.03222 2.79103 D25 1.90020 0.00007 0.00000 0.01102 0.01126 1.91146 D26 2.69579 0.00071 0.00000 -0.00502 -0.00463 2.69116 D27 0.05828 -0.00004 0.00000 0.00271 0.00280 0.06108 D28 -0.83433 -0.00021 0.00000 0.02067 0.02107 -0.81326 D29 -1.69294 0.00002 0.00000 -0.00058 0.00011 -1.69284 D30 -1.79601 0.00077 0.00000 0.01808 0.01788 -1.77813 D31 1.84966 0.00002 0.00000 0.02581 0.02531 1.87497 D32 0.95706 -0.00015 0.00000 0.04377 0.04358 1.00063 D33 0.09844 0.00008 0.00000 0.02252 0.02261 0.12105 D34 -3.12227 -0.00059 0.00000 -0.01116 -0.01106 -3.13333 D35 1.10687 0.00010 0.00000 -0.01149 -0.01148 1.09538 D36 -1.01947 0.00062 0.00000 -0.01020 -0.01036 -1.02983 D37 1.05811 -0.00087 0.00000 -0.02830 -0.02847 1.02965 D38 -0.99593 -0.00018 0.00000 -0.02864 -0.02889 -1.02483 D39 -3.12228 0.00033 0.00000 -0.02735 -0.02777 3.13314 D40 -1.18783 -0.00024 0.00000 -0.01611 -0.01582 -1.20366 D41 3.04130 0.00044 0.00000 -0.01644 -0.01625 3.02505 D42 0.91496 0.00096 0.00000 -0.01516 -0.01512 0.89984 D43 0.24844 0.00047 0.00000 -0.08619 -0.08549 0.16295 D44 1.05157 0.00057 0.00000 -0.04058 -0.04055 1.01102 D45 -1.29135 -0.00087 0.00000 -0.04757 -0.04694 -1.33829 D46 0.58687 -0.00025 0.00000 -0.03157 -0.03125 0.55562 D47 2.95609 0.00126 0.00000 -0.00184 -0.00144 2.95466 D48 -1.27598 0.00098 0.00000 -0.00589 -0.00588 -1.28186 D49 0.84788 0.00073 0.00000 -0.01091 -0.01061 0.83727 D50 1.01362 0.00001 0.00000 -0.00894 -0.00890 1.00472 D51 3.06473 -0.00027 0.00000 -0.01300 -0.01334 3.05139 D52 -1.09460 -0.00052 0.00000 -0.01801 -0.01807 -1.11267 D53 -1.20440 0.00019 0.00000 -0.02449 -0.02369 -1.22809 D54 0.84671 -0.00009 0.00000 -0.02854 -0.02813 0.81858 D55 2.97057 -0.00034 0.00000 -0.03356 -0.03286 2.93771 D56 -0.42054 0.00017 0.00000 0.01617 0.01672 -0.40382 D57 1.63058 -0.00011 0.00000 0.01211 0.01227 1.64285 D58 -2.52875 -0.00036 0.00000 0.00710 0.00755 -2.52121 D59 2.67662 0.00035 0.00000 0.05254 0.05211 2.72874 D60 -1.55081 0.00067 0.00000 0.05804 0.05801 -1.49280 D61 0.65825 -0.00024 0.00000 0.04465 0.04393 0.70218 D62 2.02609 0.00010 0.00000 0.11193 0.11230 2.13839 D63 0.00667 0.00010 0.00000 0.10814 0.10822 0.11489 D64 -2.06178 -0.00034 0.00000 0.08517 0.08492 -1.97686 D65 0.00157 0.00005 0.00000 0.10431 0.10433 0.10589 D66 -2.01786 0.00004 0.00000 0.10052 0.10025 -1.91761 D67 2.19688 -0.00040 0.00000 0.07755 0.07695 2.27383 D68 -2.17422 0.00013 0.00000 0.11277 0.11300 -2.06122 D69 2.08954 0.00013 0.00000 0.10898 0.10893 2.19847 D70 0.02109 -0.00032 0.00000 0.08600 0.08563 0.10671 D71 -3.00518 -0.00036 0.00000 -0.05952 -0.05949 -3.06467 D72 -1.24680 -0.00013 0.00000 -0.05758 -0.05781 -1.30461 D73 1.52143 0.00011 0.00000 -0.07691 -0.07691 1.44452 D74 -1.00177 0.00046 0.00000 -0.04872 -0.04883 -1.05061 D75 0.75661 0.00070 0.00000 -0.04679 -0.04715 0.70945 D76 -2.75835 0.00093 0.00000 -0.06611 -0.06625 -2.82460 D77 1.17978 -0.00079 0.00000 -0.06098 -0.06056 1.11922 D78 2.93816 -0.00055 0.00000 -0.05905 -0.05888 2.87928 D79 -0.57679 -0.00032 0.00000 -0.07837 -0.07798 -0.65477 D80 1.50182 -0.00058 0.00000 0.01422 0.01397 1.51578 D81 1.66237 -0.00047 0.00000 0.05264 0.05362 1.71599 D82 -2.73546 -0.00031 0.00000 0.02225 0.02226 -2.71321 D83 -2.57491 -0.00021 0.00000 0.06067 0.06191 -2.51300 D84 -0.71984 -0.00010 0.00000 0.03411 0.03453 -0.68530 D85 -0.55929 0.00000 0.00000 0.07253 0.07419 -0.48510 D86 -1.20261 0.00080 0.00000 -0.05513 -0.05519 -1.25780 D87 -2.96947 0.00041 0.00000 -0.06682 -0.06703 -3.03649 D88 0.54453 0.00035 0.00000 -0.05066 -0.05108 0.49344 D89 0.98559 -0.00030 0.00000 -0.08129 -0.08045 0.90514 D90 -0.78127 -0.00069 0.00000 -0.09297 -0.09228 -0.87356 D91 2.73272 -0.00075 0.00000 -0.07682 -0.07634 2.65638 D92 2.99428 0.00004 0.00000 -0.07579 -0.07546 2.91882 D93 1.22742 -0.00036 0.00000 -0.08747 -0.08729 1.14012 D94 -1.54177 -0.00042 0.00000 -0.07132 -0.07135 -1.61312 D95 1.17753 -0.00047 0.00000 -0.01533 -0.01561 1.16192 D96 -1.78642 -0.00026 0.00000 -0.02032 -0.02075 -1.80717 D97 -0.58130 -0.00019 0.00000 -0.00629 -0.00587 -0.58717 D98 2.73793 0.00002 0.00000 -0.01128 -0.01101 2.72692 D99 2.94888 -0.00024 0.00000 0.00915 0.00932 2.95819 D100 -0.01508 -0.00003 0.00000 0.00416 0.00417 -0.01090 D101 1.82568 0.00029 0.00000 0.00790 0.00803 1.83370 D102 -1.13670 0.00048 0.00000 -0.00036 -0.00034 -1.13705 D103 -2.72934 -0.00008 0.00000 0.02948 0.02906 -2.70028 D104 0.59147 0.00011 0.00000 0.02122 0.02069 0.61215 D105 0.02588 0.00014 0.00000 0.00951 0.00935 0.03523 D106 -2.93650 0.00034 0.00000 0.00125 0.00097 -2.93553 D107 0.00180 0.00008 0.00000 0.02097 0.02076 0.02256 D108 2.96676 -0.00010 0.00000 0.02544 0.02540 2.99216 D109 -2.96175 0.00024 0.00000 0.01303 0.01272 -2.94903 D110 0.00321 0.00006 0.00000 0.01750 0.01736 0.02057 Item Value Threshold Converged? Maximum Force 0.011782 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.174482 0.001800 NO RMS Displacement 0.032153 0.001200 NO Predicted change in Energy=-8.590910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.580327 0.652778 -3.332816 2 6 0 -9.859406 0.076270 -3.459346 3 8 0 -9.903505 -1.143612 -3.451492 4 6 0 -8.727891 2.052078 -3.416202 5 8 0 -7.699761 2.708507 -3.365245 6 6 0 -10.172413 2.376347 -3.559350 7 1 0 -10.500783 3.315159 -4.009529 8 6 0 -10.875032 1.158594 -3.597284 9 1 0 -11.813706 0.962387 -4.121225 10 6 0 -11.851131 3.542136 -1.747634 11 1 0 -12.182129 4.094447 -0.823084 12 1 0 -12.008280 4.246169 -2.607904 13 6 0 -12.708874 2.296057 -1.913709 14 1 0 -13.219438 2.315399 -2.913243 15 1 0 -13.529066 2.310335 -1.142043 16 6 0 -11.953932 1.022278 -1.741241 17 1 0 -12.514598 0.096752 -1.954902 18 6 0 -10.403355 3.236662 -1.589600 19 1 0 -9.703839 4.078345 -1.720707 20 6 0 -10.018093 2.116656 -0.853659 21 1 0 -9.031000 2.070973 -0.369280 22 6 0 -10.826458 0.978840 -0.921207 23 1 0 -10.492705 0.030286 -0.473802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408692 0.000000 3 O 2.234257 1.220704 0.000000 4 C 1.409528 2.277279 3.405253 0.000000 5 O 2.236619 3.406110 4.438777 1.220879 0.000000 6 C 2.357275 2.323430 3.531862 1.487376 2.502402 7 H 3.351770 3.347307 4.533077 2.256226 2.937490 8 C 2.364628 1.490620 2.503052 2.332663 3.540962 9 H 3.342482 2.245567 2.921068 3.347646 4.532657 10 C 4.643205 4.348466 5.352813 3.841747 4.532712 11 H 5.578245 5.337665 6.287918 4.777791 5.336200 12 H 5.018846 4.767669 5.847346 4.028440 4.636950 13 C 4.664669 3.928857 4.697466 4.262070 5.231471 14 H 4.945878 4.074524 4.821813 4.527284 5.552087 15 H 5.660124 4.881326 5.514344 5.318814 6.251557 16 C 3.748447 2.869470 3.438064 3.778005 4.855793 17 H 4.205508 3.051854 3.255163 4.505313 5.656234 18 C 3.610912 3.712130 4.785738 2.747161 3.277390 19 H 3.949136 4.366196 5.504935 2.816546 2.932113 20 C 3.218125 3.313300 4.170277 2.869741 3.468863 21 H 3.316161 3.770093 4.538154 3.062019 3.339828 22 C 3.311688 2.862162 3.429137 3.432320 4.329122 23 H 3.495517 3.052319 3.254508 3.982452 4.830511 6 7 8 9 10 6 C 0.000000 7 H 1.091722 0.000000 8 C 1.406426 2.227281 0.000000 9 H 2.238041 2.696624 1.092758 0.000000 10 C 2.731204 2.644074 3.171001 3.505773 0.000000 11 H 3.804994 3.686142 4.245459 4.563253 1.126677 12 H 2.787811 2.259177 3.434566 3.620943 1.122685 13 C 3.024602 3.210405 2.737011 2.730042 1.521847 14 H 3.115370 3.097169 2.702286 2.294765 2.176188 15 H 4.137010 4.289831 3.794551 3.692554 2.167843 16 C 2.883198 3.537524 2.151164 2.384863 2.521963 17 H 3.640966 4.316838 2.552078 2.435883 3.514800 18 C 2.161803 2.423161 2.927736 3.683822 1.488067 19 H 2.548915 2.540920 3.663083 4.463543 2.213393 20 C 2.722502 3.410119 3.029803 3.903018 2.488215 21 H 3.401856 4.118212 3.827911 4.800990 3.466601 22 C 3.056239 3.886152 2.682547 3.348887 2.881566 23 H 3.889369 4.826160 3.342962 3.989680 3.975055 11 12 13 14 15 11 H 0.000000 12 H 1.799674 0.000000 13 C 2.168209 2.185333 0.000000 14 H 2.934244 2.299568 1.122550 0.000000 15 H 2.258104 2.865135 1.126227 1.798067 0.000000 16 C 3.214547 3.338793 1.490703 2.155750 2.121127 17 H 4.168107 4.230890 2.208253 2.517461 2.567068 18 C 2.118343 2.152169 2.511016 3.245163 3.290662 19 H 2.635889 2.475022 3.499148 4.109691 4.253596 20 C 2.931832 3.401918 2.897618 3.811823 3.528117 21 H 3.772267 4.313597 3.995333 4.906578 4.570236 22 C 3.399188 3.862265 2.502721 3.388355 3.020884 23 H 4.415151 4.962361 3.481157 4.313663 3.855471 16 17 18 19 20 16 C 0.000000 17 H 1.102993 0.000000 18 C 2.707542 3.801293 0.000000 19 H 3.795114 4.879374 1.102244 0.000000 20 C 2.394356 3.394891 1.394435 2.167660 0.000000 21 H 3.394933 4.306646 2.175172 2.511694 1.100483 22 C 1.394827 2.167123 2.392389 3.392109 1.397369 23 H 2.173852 2.507215 3.396150 4.308580 2.173129 21 22 23 21 H 0.000000 22 C 2.172797 0.000000 23 H 2.512351 1.100598 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.130844 -0.051997 0.237786 2 6 0 -1.490959 1.110080 -0.236069 3 8 0 -2.011157 2.172396 0.065589 4 6 0 -1.420170 -1.166038 -0.252747 5 8 0 -1.870398 -2.264036 0.034029 6 6 0 -0.252194 -0.684624 -1.037832 7 1 0 0.210548 -1.307779 -1.805559 8 6 0 -0.297259 0.721078 -1.039627 9 1 0 0.071718 1.385199 -1.825069 10 6 0 2.402573 -0.818441 -0.410317 11 1 0 3.342058 -1.125602 0.130442 12 1 0 2.434883 -1.326819 -1.410782 13 6 0 2.400671 0.693965 -0.579555 14 1 0 2.320418 0.955417 -1.668279 15 1 0 3.390359 1.102906 -0.230740 16 6 0 1.332180 1.382173 0.199479 17 1 0 1.230438 2.466472 0.024726 18 6 0 1.247783 -1.317730 0.384362 19 1 0 1.043348 -2.399600 0.332348 20 6 0 0.794831 -0.573034 1.472806 21 1 0 0.260180 -1.055991 2.304649 22 6 0 0.851868 0.820235 1.382301 23 1 0 0.379309 1.448901 2.152226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596473 0.8656205 0.6556256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3041180676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000498 0.001728 -0.005391 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509774170677E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9989 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 8 -0.000498227 0.000234882 -0.000804929 2 6 -0.000013889 -0.002159162 -0.000115814 3 8 0.000053626 0.000115620 0.000359311 4 6 0.000397044 -0.000164378 -0.000833663 5 8 -0.000151539 -0.000244125 0.000208958 6 6 0.001329547 0.003554493 0.001054296 7 1 0.000547832 0.000824848 -0.000237050 8 6 -0.001191402 -0.002126610 0.001192165 9 1 -0.000444685 0.000737882 -0.000292659 10 6 -0.000750196 0.000867198 -0.000040423 11 1 0.000076525 0.000162943 -0.000047790 12 1 -0.000306539 -0.001040247 -0.000169824 13 6 -0.001472921 0.000207715 -0.000172350 14 1 0.000542868 -0.000773397 -0.000343550 15 1 0.000076147 -0.000038879 0.000176336 16 6 0.000279230 -0.001216499 -0.000545599 17 1 0.000244056 0.000129058 0.000247233 18 6 0.001525155 0.000608260 -0.000308100 19 1 0.000057047 0.000329464 0.000463243 20 6 -0.000705415 -0.001307264 0.000087514 21 1 -0.000067622 0.000050290 -0.000010463 22 6 0.000507973 0.001172711 0.000196234 23 1 -0.000034613 0.000075197 -0.000063077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554493 RMS 0.000819875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003217111 RMS 0.000350690 Search for a saddle point. Step number 27 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 12 13 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07226 0.00019 0.00097 0.00525 0.00592 Eigenvalues --- 0.00793 0.00969 0.00992 0.01127 0.01332 Eigenvalues --- 0.01602 0.01766 0.02026 0.02210 0.02292 Eigenvalues --- 0.02450 0.02655 0.02755 0.02798 0.02860 Eigenvalues --- 0.03113 0.03234 0.03292 0.03439 0.03738 Eigenvalues --- 0.04328 0.04712 0.05157 0.05481 0.05781 Eigenvalues --- 0.07454 0.08391 0.08775 0.10479 0.10635 Eigenvalues --- 0.10716 0.12293 0.14731 0.15289 0.17397 Eigenvalues --- 0.25837 0.27917 0.28145 0.28505 0.30755 Eigenvalues --- 0.31770 0.32477 0.34129 0.36606 0.37239 Eigenvalues --- 0.38278 0.39686 0.41479 0.41908 0.43107 Eigenvalues --- 0.43762 0.45981 0.50383 0.55544 0.67338 Eigenvalues --- 0.76350 1.00477 1.09740 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.54499 -0.53673 0.23138 -0.12596 -0.11933 D88 D103 D23 D104 R25 1 0.11749 0.11670 0.10596 0.10579 0.10347 RFO step: Lambda0=1.457033265D-05 Lambda=-9.87650260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05951490 RMS(Int)= 0.00414004 Iteration 2 RMS(Cart)= 0.00370612 RMS(Int)= 0.00176449 Iteration 3 RMS(Cart)= 0.00002750 RMS(Int)= 0.00176437 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00176437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00003 0.00000 0.00075 0.00099 2.66303 R2 2.66362 0.00039 0.00000 -0.00425 -0.00310 2.66052 R3 2.30680 -0.00012 0.00000 -0.00005 -0.00005 2.30674 R4 2.81686 0.00085 0.00000 -0.01558 -0.01654 2.80032 R5 2.30713 -0.00025 0.00000 -0.00044 -0.00044 2.30669 R6 2.81073 0.00006 0.00000 0.00509 0.00558 2.81631 R7 2.06306 0.00049 0.00000 0.00402 0.00454 2.06759 R8 2.65776 0.00322 0.00000 0.00464 0.00337 2.66113 R9 4.08522 0.00008 0.00000 -0.03233 -0.03314 4.05207 R10 4.26922 0.00007 0.00000 0.01461 0.01644 4.28567 R11 2.06501 0.00026 0.00000 -0.00124 0.00068 2.06569 R12 5.10658 -0.00009 0.00000 -0.04629 -0.04957 5.05701 R13 4.06511 -0.00020 0.00000 0.02065 0.01859 4.08370 R14 4.33648 -0.00032 0.00000 -0.18654 -0.18720 4.14928 R15 2.12911 0.00002 0.00000 -0.00110 -0.00110 2.12801 R16 2.12157 -0.00039 0.00000 -0.00324 -0.00283 2.11874 R17 2.87587 0.00088 0.00000 0.00155 0.00119 2.87706 R18 2.81204 0.00097 0.00000 0.00159 0.00311 2.81515 R19 2.12131 -0.00024 0.00000 -0.00081 0.00275 2.12406 R20 2.12826 0.00006 0.00000 -0.00157 -0.00157 2.12669 R21 2.81702 0.00053 0.00000 -0.00115 0.00017 2.81719 R22 2.08436 -0.00028 0.00000 -0.00051 -0.00051 2.08385 R23 2.63584 0.00021 0.00000 -0.00063 -0.00013 2.63571 R24 2.08294 0.00023 0.00000 0.00286 0.00286 2.08579 R25 2.63510 0.00058 0.00000 0.00221 0.00240 2.63750 R26 2.07961 -0.00007 0.00000 0.00005 0.00005 2.07966 R27 2.64065 -0.00050 0.00000 -0.00331 -0.00257 2.63808 R28 2.07983 -0.00010 0.00000 -0.00002 -0.00002 2.07981 A1 1.88169 0.00113 0.00000 0.00253 0.00259 1.88428 A2 2.02773 0.00021 0.00000 -0.00220 -0.00122 2.02651 A3 1.90690 -0.00063 0.00000 -0.00239 -0.00427 1.90263 A4 2.34841 0.00042 0.00000 0.00456 0.00548 2.35389 A5 2.02989 -0.00017 0.00000 0.00046 0.00032 2.03021 A6 1.90054 0.00001 0.00000 0.00104 0.00129 1.90183 A7 2.35274 0.00016 0.00000 -0.00146 -0.00159 2.35114 A8 2.11680 0.00028 0.00000 -0.01218 -0.01252 2.10428 A9 1.87445 -0.00058 0.00000 -0.00920 -0.01105 1.86340 A10 1.67380 0.00048 0.00000 0.06172 0.06607 1.73987 A11 2.19345 0.00020 0.00000 0.00377 0.00528 2.19873 A12 1.57216 0.00006 0.00000 -0.01400 -0.01521 1.55696 A13 1.89208 -0.00025 0.00000 -0.00520 -0.00784 1.88423 A14 1.87471 -0.00031 0.00000 -0.05033 -0.05416 1.82055 A15 1.86064 0.00007 0.00000 0.00893 0.01180 1.87245 A16 2.09355 0.00006 0.00000 0.01553 0.01114 2.10469 A17 2.64354 0.00003 0.00000 -0.09067 -0.09186 2.55168 A18 1.78838 0.00005 0.00000 -0.06021 -0.05620 1.73218 A19 2.21122 -0.00011 0.00000 -0.01202 -0.01106 2.20016 A20 1.62676 -0.00006 0.00000 0.09323 0.09299 1.71975 A21 1.85684 -0.00018 0.00000 0.01733 0.01501 1.87185 A22 1.54228 0.00009 0.00000 0.01288 0.01206 1.55434 A23 0.89387 0.00004 0.00000 0.00128 0.00282 0.89669 A24 1.85486 0.00005 0.00000 0.00947 0.01041 1.86527 A25 1.90218 -0.00016 0.00000 0.00099 0.00152 1.90370 A26 1.87477 0.00003 0.00000 -0.00392 -0.00381 1.87096 A27 1.92938 0.00015 0.00000 -0.01460 -0.01501 1.91437 A28 1.92442 -0.00012 0.00000 0.00189 0.00117 1.92558 A29 1.97345 0.00004 0.00000 0.00675 0.00644 1.97989 A30 1.69468 0.00036 0.00000 0.02958 0.02566 1.72034 A31 1.91708 0.00020 0.00000 0.00031 0.00078 1.91786 A32 1.90214 -0.00016 0.00000 0.00286 0.00439 1.90653 A33 1.98404 -0.00002 0.00000 -0.00154 -0.00310 1.98095 A34 1.85317 0.00009 0.00000 0.00539 0.00511 1.85828 A35 1.92632 -0.00017 0.00000 -0.01310 -0.01291 1.91341 A36 1.87589 0.00007 0.00000 0.00696 0.00659 1.88248 A37 1.39329 0.00019 0.00000 0.00397 0.00260 1.39590 A38 1.75173 0.00030 0.00000 0.02829 0.02407 1.77579 A39 1.67099 0.00004 0.00000 -0.02314 -0.02478 1.64621 A40 1.71225 -0.00011 0.00000 0.00302 0.00374 1.71599 A41 1.67480 0.00016 0.00000 0.01501 0.01528 1.69008 A42 2.02324 -0.00001 0.00000 0.00354 0.00263 2.02587 A43 2.09901 -0.00021 0.00000 -0.00225 -0.00107 2.09794 A44 2.09282 0.00018 0.00000 0.00042 0.00037 2.09319 A45 1.65978 -0.00015 0.00000 0.01109 0.00894 1.66872 A46 1.69886 0.00009 0.00000 0.00215 0.00308 1.70194 A47 1.70291 0.00013 0.00000 -0.01058 -0.01009 1.69282 A48 2.03539 0.00024 0.00000 -0.00576 -0.00614 2.02925 A49 2.08258 -0.00045 0.00000 0.00502 0.00557 2.08815 A50 2.09528 0.00018 0.00000 -0.00016 -0.00004 2.09524 A51 2.11001 -0.00021 0.00000 -0.00316 -0.00276 2.10724 A52 2.05858 0.00034 0.00000 0.00247 0.00169 2.06027 A53 2.10175 -0.00012 0.00000 0.00111 0.00142 2.10317 A54 2.06085 0.00038 0.00000 0.00178 0.00130 2.06214 A55 2.10709 -0.00020 0.00000 -0.00066 -0.00041 2.10668 A56 2.10214 -0.00016 0.00000 -0.00028 -0.00014 2.10200 D1 3.10166 0.00013 0.00000 0.03061 0.03285 3.13451 D2 -0.02453 0.00026 0.00000 0.03254 0.03329 0.00876 D3 -3.10380 -0.00020 0.00000 -0.03417 -0.03486 -3.13866 D4 0.03209 -0.00011 0.00000 -0.02804 -0.02965 0.00244 D5 0.00711 -0.00030 0.00000 -0.02461 -0.02423 -0.01711 D6 2.67858 -0.00030 0.00000 -0.00580 -0.00499 2.67359 D7 -2.29876 -0.00039 0.00000 -0.13608 -0.12845 -2.42720 D8 -1.93998 -0.00014 0.00000 -0.02232 -0.02187 -1.96185 D9 -3.11508 -0.00013 0.00000 -0.02206 -0.02355 -3.13863 D10 -0.44362 -0.00013 0.00000 -0.00325 -0.00431 -0.44793 D11 0.86224 -0.00023 0.00000 -0.13353 -0.12777 0.73446 D12 1.22101 0.00002 0.00000 -0.01977 -0.02119 1.19981 D13 -2.73125 0.00015 0.00000 0.04811 0.04887 -2.68237 D14 -0.02783 -0.00004 0.00000 0.01283 0.01469 -0.01314 D15 1.91668 -0.00026 0.00000 0.02837 0.02872 1.94540 D16 0.40314 0.00026 0.00000 0.05587 0.05546 0.45860 D17 3.10656 0.00007 0.00000 0.02059 0.02128 3.12784 D18 -1.23212 -0.00015 0.00000 0.03613 0.03531 -1.19681 D19 -2.26674 -0.00093 0.00000 -0.15430 -0.15492 -2.42166 D20 1.39662 -0.00052 0.00000 -0.10779 -0.10822 1.28840 D21 -0.57450 -0.00032 0.00000 -0.09143 -0.08798 -0.66249 D22 0.01227 0.00020 0.00000 0.00692 0.00564 0.01791 D23 -2.61781 0.00014 0.00000 -0.02392 -0.02333 -2.64114 D24 2.79103 0.00026 0.00000 -0.02011 -0.01674 2.77429 D25 1.91146 0.00021 0.00000 -0.04977 -0.04643 1.86503 D26 2.69116 0.00002 0.00000 -0.03569 -0.03700 2.65416 D27 0.06108 -0.00005 0.00000 -0.06652 -0.06597 -0.00489 D28 -0.81326 0.00007 0.00000 -0.06271 -0.05938 -0.87264 D29 -1.69284 0.00002 0.00000 -0.09237 -0.08908 -1.78191 D30 -1.77813 0.00000 0.00000 -0.05672 -0.06102 -1.83916 D31 1.87497 -0.00006 0.00000 -0.08755 -0.09000 1.78498 D32 1.00063 0.00006 0.00000 -0.08374 -0.08341 0.91722 D33 0.12105 0.00001 0.00000 -0.11340 -0.11310 0.00796 D34 -3.13333 0.00053 0.00000 0.08152 0.08093 -3.05240 D35 1.09538 0.00031 0.00000 0.08492 0.08492 1.18031 D36 -1.02983 0.00007 0.00000 0.08704 0.08659 -0.94324 D37 1.02965 0.00021 0.00000 0.09150 0.09099 1.12064 D38 -1.02483 -0.00001 0.00000 0.09489 0.09498 -0.92984 D39 3.13314 -0.00025 0.00000 0.09702 0.09666 -3.05339 D40 -1.20366 0.00003 0.00000 0.09469 0.09347 -1.11019 D41 3.02505 -0.00019 0.00000 0.09809 0.09747 3.12252 D42 0.89984 -0.00043 0.00000 0.10021 0.09914 0.99898 D43 0.16295 0.00028 0.00000 0.15994 0.15857 0.32151 D44 1.01102 0.00036 0.00000 0.17531 0.16817 1.17919 D45 -1.33829 0.00025 0.00000 0.07573 0.07687 -1.26142 D46 0.55562 0.00006 0.00000 0.02073 0.02082 0.57644 D47 2.95466 0.00020 0.00000 0.08977 0.09427 3.04893 D48 -1.28186 0.00018 0.00000 0.08906 0.09247 -1.18939 D49 0.83727 0.00037 0.00000 0.09359 0.09732 0.93459 D50 1.00472 0.00016 0.00000 0.09815 0.09899 1.10371 D51 3.05139 0.00014 0.00000 0.09744 0.09720 -3.13460 D52 -1.11267 0.00034 0.00000 0.10197 0.10205 -1.01062 D53 -1.22809 0.00029 0.00000 0.10302 0.10327 -1.12481 D54 0.81858 0.00026 0.00000 0.10231 0.10148 0.92006 D55 2.93771 0.00046 0.00000 0.10684 0.10633 3.04404 D56 -0.40382 0.00007 0.00000 -0.01359 -0.01407 -0.41788 D57 1.64285 0.00005 0.00000 -0.01430 -0.01586 1.62699 D58 -2.52121 0.00025 0.00000 -0.00977 -0.01102 -2.53222 D59 2.72874 -0.00020 0.00000 -0.09657 -0.09641 2.63233 D60 -1.49280 -0.00029 0.00000 -0.09765 -0.09662 -1.58942 D61 0.70218 -0.00021 0.00000 -0.09815 -0.09831 0.60387 D62 2.13839 0.00007 0.00000 -0.04039 -0.04015 2.09825 D63 0.11489 -0.00005 0.00000 -0.04866 -0.04925 0.06564 D64 -1.97686 -0.00002 0.00000 -0.05852 -0.05871 -2.03557 D65 0.10589 0.00002 0.00000 -0.04411 -0.04506 0.06083 D66 -1.91761 -0.00011 0.00000 -0.05238 -0.05416 -1.97177 D67 2.27383 -0.00007 0.00000 -0.06223 -0.06362 2.21021 D68 -2.06122 0.00003 0.00000 -0.04038 -0.03981 -2.10103 D69 2.19847 -0.00010 0.00000 -0.04865 -0.04891 2.14956 D70 0.10671 -0.00006 0.00000 -0.05850 -0.05837 0.04835 D71 -3.06467 0.00012 0.00000 0.04809 0.04802 -3.01665 D72 -1.30461 0.00018 0.00000 0.05530 0.05502 -1.24959 D73 1.44452 0.00015 0.00000 0.05281 0.05331 1.49783 D74 -1.05061 0.00014 0.00000 0.05813 0.05887 -0.99174 D75 0.70945 0.00020 0.00000 0.06534 0.06587 0.77532 D76 -2.82460 0.00017 0.00000 0.06285 0.06415 -2.76045 D77 1.11922 0.00027 0.00000 0.04538 0.04477 1.16400 D78 2.87928 0.00034 0.00000 0.05260 0.05177 2.93105 D79 -0.65477 0.00031 0.00000 0.05011 0.05006 -0.60471 D80 1.51578 0.00014 0.00000 -0.03980 -0.04187 1.47391 D81 1.71599 0.00007 0.00000 -0.08716 -0.09263 1.62336 D82 -2.71321 0.00011 0.00000 -0.03324 -0.03338 -2.74659 D83 -2.51300 0.00004 0.00000 -0.08059 -0.08413 -2.59713 D84 -0.68530 0.00015 0.00000 -0.02864 -0.02934 -0.71464 D85 -0.48510 0.00008 0.00000 -0.07600 -0.08009 -0.56519 D86 -1.25780 -0.00025 0.00000 0.03548 0.03568 -1.22212 D87 -3.03649 -0.00015 0.00000 0.04333 0.04374 -2.99275 D88 0.49344 -0.00008 0.00000 0.03853 0.03832 0.53177 D89 0.90514 -0.00014 0.00000 0.02456 0.02456 0.92970 D90 -0.87356 -0.00004 0.00000 0.03240 0.03262 -0.84093 D91 2.65638 0.00003 0.00000 0.02760 0.02720 2.68359 D92 2.91882 -0.00009 0.00000 0.02800 0.02748 2.94631 D93 1.14012 0.00001 0.00000 0.03584 0.03555 1.17567 D94 -1.61312 0.00008 0.00000 0.03104 0.03013 -1.58299 D95 1.16192 0.00012 0.00000 -0.01899 -0.02055 1.14137 D96 -1.80717 0.00004 0.00000 -0.02444 -0.02549 -1.83266 D97 -0.58717 0.00001 0.00000 -0.00047 -0.00048 -0.58765 D98 2.72692 -0.00007 0.00000 -0.00591 -0.00542 2.72150 D99 2.95819 0.00013 0.00000 -0.00611 -0.00659 2.95160 D100 -0.01090 0.00005 0.00000 -0.01156 -0.01153 -0.02243 D101 1.83370 0.00014 0.00000 -0.01693 -0.01561 1.81809 D102 -1.13705 0.00007 0.00000 -0.01986 -0.01802 -1.15507 D103 -2.70028 -0.00007 0.00000 -0.00905 -0.00987 -2.71015 D104 0.61215 -0.00014 0.00000 -0.01198 -0.01227 0.59988 D105 0.03523 -0.00010 0.00000 -0.01284 -0.01296 0.02227 D106 -2.93553 -0.00016 0.00000 -0.01577 -0.01537 -2.95089 D107 0.02256 -0.00004 0.00000 -0.01384 -0.01388 0.00868 D108 2.99216 0.00004 0.00000 -0.00845 -0.00898 2.98319 D109 -2.94903 -0.00010 0.00000 -0.01632 -0.01585 -2.96488 D110 0.02057 -0.00002 0.00000 -0.01093 -0.01095 0.00962 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.276105 0.001800 NO RMS Displacement 0.060130 0.001200 NO Predicted change in Energy=-7.553294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.624145 0.585559 -3.376071 2 6 0 -9.936189 0.086042 -3.498190 3 8 0 -10.049614 -1.129316 -3.507597 4 6 0 -8.691582 1.991723 -3.393284 5 8 0 -7.629394 2.585743 -3.299089 6 6 0 -10.116449 2.406698 -3.529761 7 1 0 -10.374820 3.369460 -3.980803 8 6 0 -10.877877 1.224789 -3.609599 9 1 0 -11.832632 1.108322 -4.129004 10 6 0 -11.884975 3.522001 -1.777591 11 1 0 -12.236654 4.112231 -0.885380 12 1 0 -12.053764 4.165165 -2.680317 13 6 0 -12.714602 2.250507 -1.891408 14 1 0 -13.248482 2.229589 -2.880306 15 1 0 -13.512689 2.256255 -1.097972 16 6 0 -11.915601 1.002680 -1.727119 17 1 0 -12.441391 0.058239 -1.945242 18 6 0 -10.429619 3.265153 -1.589955 19 1 0 -9.760874 4.135341 -1.707546 20 6 0 -10.014025 2.159851 -0.845924 21 1 0 -9.029884 2.151154 -0.353465 22 6 0 -10.783117 0.996731 -0.912993 23 1 0 -10.417344 0.059926 -0.465889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409216 0.000000 3 O 2.233844 1.220676 0.000000 4 C 1.407885 2.278524 3.405613 0.000000 5 O 2.235217 3.407265 4.438762 1.220646 0.000000 6 C 2.359478 2.327860 3.536715 1.490328 2.504139 7 H 3.343750 3.347558 4.535269 2.253137 2.935355 8 C 2.354242 1.481867 2.497645 2.326987 3.535712 9 H 3.336851 2.244878 2.927853 3.344828 4.531969 10 C 4.670207 4.308600 5.291145 3.892296 4.615355 11 H 5.629492 5.322510 6.255636 4.832564 5.420609 12 H 5.005990 4.668220 5.721235 4.066502 4.738408 13 C 4.659196 3.871205 4.597546 4.302010 5.287087 14 H 4.932860 3.993477 4.680651 4.591847 5.645917 15 H 5.646133 4.823092 5.409369 5.346168 6.290202 16 C 3.704958 2.809802 3.346254 3.761464 4.832055 17 H 4.110560 2.947619 3.093839 4.460522 5.601473 18 C 3.691905 3.740531 4.809689 2.809696 3.350223 19 H 4.083758 4.431023 5.571370 2.929197 3.078550 20 C 3.288131 3.367678 4.231358 2.875094 3.447589 21 H 3.428098 3.869802 4.663676 3.062738 3.290431 22 C 3.301056 2.868777 3.433667 3.393577 4.261969 23 H 3.458470 3.070349 3.286565 3.908931 4.709506 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 C 1.408211 2.233937 0.000000 9 H 2.233866 2.694425 1.093116 0.000000 10 C 2.727945 2.675440 3.106072 3.370123 0.000000 11 H 3.794320 3.687788 4.195828 4.439347 1.126095 12 H 2.750809 2.267876 3.300316 3.389967 1.121189 13 C 3.075548 3.330496 2.716217 2.662572 1.522476 14 H 3.203559 3.281514 2.676053 2.195704 2.178407 15 H 4.179794 4.404107 3.783441 3.650684 2.171048 16 C 2.908219 3.613135 2.161004 2.405638 2.520013 17 H 3.664876 4.402091 2.564273 2.498415 3.512172 18 C 2.144264 2.393749 2.905681 3.614849 1.489711 19 H 2.536752 2.476126 3.651961 4.395280 2.211989 20 C 2.697111 3.379466 3.042776 3.897648 2.494776 21 H 3.366717 4.055946 3.856895 4.816387 3.472593 22 C 3.046297 3.899744 2.707891 3.384768 2.887665 23 H 3.871072 4.827986 3.384068 4.064552 3.982520 11 12 13 14 15 11 H 0.000000 12 H 1.805007 0.000000 13 C 2.169457 2.173706 0.000000 14 H 2.923673 2.283374 1.124003 0.000000 15 H 2.262324 2.876841 1.125397 1.802007 0.000000 16 C 3.237423 3.305902 1.490794 2.147491 2.125551 17 H 4.195244 4.190158 2.209882 2.498100 2.587821 18 C 2.116446 2.153314 2.518239 3.268545 3.281043 19 H 2.608827 2.490888 3.508691 4.143750 4.240125 20 C 2.958619 3.398061 2.897304 3.821686 3.509056 21 H 3.796332 4.314433 3.994031 4.918093 4.545424 22 C 3.438004 3.844080 2.501976 3.386485 3.011840 23 H 4.461731 4.943132 3.479676 4.307225 3.847668 16 17 18 19 20 16 C 0.000000 17 H 1.102724 0.000000 18 C 2.710303 3.802335 0.000000 19 H 3.802210 4.885123 1.103755 0.000000 20 C 2.394064 3.393726 1.395705 2.170032 0.000000 21 H 3.396068 4.307252 2.174663 2.510952 1.100511 22 C 1.394760 2.167066 2.393528 3.395168 1.396012 23 H 2.173536 2.507041 3.396639 4.310647 2.171815 21 22 23 21 H 0.000000 22 C 2.172461 0.000000 23 H 2.512154 1.100589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.148322 0.007547 0.209412 2 6 0 -1.447727 1.142785 -0.244783 3 8 0 -1.920320 2.224984 0.064332 4 6 0 -1.465596 -1.135667 -0.247848 5 8 0 -1.948662 -2.213685 0.059562 6 6 0 -0.270660 -0.706451 -1.028219 7 1 0 0.146738 -1.352021 -1.806757 8 6 0 -0.274506 0.701737 -1.035326 9 1 0 0.142378 1.342381 -1.816789 10 6 0 2.402515 -0.775587 -0.488740 11 1 0 3.361276 -1.126384 -0.013544 12 1 0 2.391566 -1.178265 -1.535064 13 6 0 2.392936 0.746431 -0.524845 14 1 0 2.312958 1.103147 -1.587737 15 1 0 3.374025 1.132824 -0.131549 16 6 0 1.302538 1.353539 0.290579 17 1 0 1.163707 2.441955 0.180685 18 6 0 1.281064 -1.356658 0.301160 19 1 0 1.118462 -2.442945 0.192452 20 6 0 0.820358 -0.691385 1.438329 21 1 0 0.311540 -1.241467 2.244331 22 6 0 0.836920 0.704522 1.433965 23 1 0 0.348726 1.270411 2.241884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585176 0.8656329 0.6555359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2661235294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.014534 -0.000753 0.006768 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513823301334E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 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 8 0.001302717 -0.000356066 0.000808734 2 6 0.002892760 -0.003579089 -0.002261020 3 8 0.000022109 -0.000704885 0.000325876 4 6 0.000120077 0.000836012 0.000404254 5 8 0.000073180 -0.000059152 -0.000345997 6 6 0.001662202 0.003722677 0.000694100 7 1 0.000240007 -0.000661039 -0.000163630 8 6 -0.006703843 0.000572830 0.002633601 9 1 0.000063868 -0.000037505 -0.000306957 10 6 -0.000638583 -0.000543701 0.000693663 11 1 -0.000340981 0.000422061 -0.000320367 12 1 0.000257652 0.000732570 -0.000224002 13 6 -0.000339373 -0.000662906 -0.000801149 14 1 -0.000259166 0.000349912 0.000853772 15 1 0.000136538 -0.000073077 0.000230576 16 6 0.000023104 0.000088409 -0.001533618 17 1 0.000272353 0.000027204 0.000052517 18 6 0.001934149 0.000218929 -0.002297972 19 1 -0.000424356 -0.000550274 0.000796691 20 6 -0.000669974 -0.000775119 0.000308707 21 1 -0.000082186 0.000016181 0.000088305 22 6 0.000465191 0.001027957 0.000443404 23 1 -0.000007445 -0.000011929 -0.000079490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006703843 RMS 0.001318731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004975120 RMS 0.000522777 Search for a saddle point. Step number 28 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 11 19 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07293 0.00000 0.00190 0.00503 0.00582 Eigenvalues --- 0.00809 0.00978 0.01038 0.01134 0.01314 Eigenvalues --- 0.01613 0.01751 0.02019 0.02204 0.02303 Eigenvalues --- 0.02459 0.02640 0.02754 0.02807 0.02881 Eigenvalues --- 0.03077 0.03219 0.03267 0.03446 0.03712 Eigenvalues --- 0.04362 0.04706 0.05191 0.05472 0.05779 Eigenvalues --- 0.07458 0.08399 0.08776 0.10482 0.10648 Eigenvalues --- 0.10727 0.12305 0.14718 0.15288 0.17505 Eigenvalues --- 0.26133 0.27956 0.28265 0.28508 0.30940 Eigenvalues --- 0.31872 0.32509 0.34153 0.36309 0.37252 Eigenvalues --- 0.38178 0.39686 0.41477 0.41914 0.43102 Eigenvalues --- 0.43763 0.46028 0.50531 0.55534 0.67283 Eigenvalues --- 0.76339 1.00478 1.09745 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.54624 -0.53262 0.23187 -0.12533 -0.11852 D103 D88 D104 R23 D79 1 0.11578 0.11394 0.10538 0.10198 -0.10063 RFO step: Lambda0=6.838536841D-05 Lambda=-4.58341899D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.03847998 RMS(Int)= 0.00152731 Iteration 2 RMS(Cart)= 0.00149805 RMS(Int)= 0.00053453 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00053452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66303 0.00126 0.00000 0.00200 0.00218 2.66521 R2 2.66052 0.00126 0.00000 0.00134 0.00156 2.66208 R3 2.30674 0.00070 0.00000 0.00025 0.00025 2.30699 R4 2.80032 0.00498 0.00000 0.02304 0.02294 2.82326 R5 2.30669 0.00001 0.00000 0.00080 0.00080 2.30748 R6 2.81631 0.00067 0.00000 -0.00322 -0.00326 2.81305 R7 2.06759 -0.00049 0.00000 -0.00277 -0.00321 2.06438 R8 2.66113 0.00294 0.00000 -0.01037 -0.01151 2.64963 R9 4.05207 -0.00092 0.00000 -0.00859 -0.00845 4.04362 R10 4.28567 0.00010 0.00000 -0.13662 -0.13661 4.14906 R11 2.06569 0.00010 0.00000 -0.00181 -0.00167 2.06402 R12 5.05701 -0.00001 0.00000 0.17314 0.17156 5.22857 R13 4.08370 -0.00099 0.00000 -0.01153 -0.01124 4.07246 R14 4.14928 0.00007 0.00000 0.14350 0.14444 4.29372 R15 2.12801 0.00007 0.00000 -0.00058 -0.00058 2.12743 R16 2.11874 0.00047 0.00000 0.00470 0.00480 2.12354 R17 2.87706 0.00083 0.00000 0.00649 0.00712 2.88418 R18 2.81515 0.00087 0.00000 0.00301 0.00304 2.81818 R19 2.12406 -0.00061 0.00000 -0.00479 -0.00347 2.12059 R20 2.12669 0.00007 0.00000 0.00203 0.00203 2.12872 R21 2.81719 -0.00004 0.00000 0.00133 0.00107 2.81826 R22 2.08385 -0.00016 0.00000 0.00007 0.00007 2.08392 R23 2.63571 0.00036 0.00000 0.00223 0.00231 2.63803 R24 2.08579 -0.00078 0.00000 -0.00217 -0.00217 2.08363 R25 2.63750 0.00018 0.00000 0.00055 0.00070 2.63820 R26 2.07966 -0.00003 0.00000 0.00026 0.00026 2.07992 R27 2.63808 -0.00067 0.00000 -0.00112 -0.00087 2.63721 R28 2.07981 -0.00002 0.00000 0.00000 0.00000 2.07981 A1 1.88428 0.00048 0.00000 -0.00436 -0.00442 1.87986 A2 2.02651 0.00016 0.00000 0.00607 0.00620 2.03271 A3 1.90263 -0.00059 0.00000 0.00047 0.00006 1.90270 A4 2.35389 0.00044 0.00000 -0.00624 -0.00611 2.34778 A5 2.03021 -0.00048 0.00000 0.00015 0.00028 2.03049 A6 1.90183 0.00080 0.00000 0.00396 0.00372 1.90554 A7 2.35114 -0.00032 0.00000 -0.00412 -0.00399 2.34715 A8 2.10428 -0.00012 0.00000 0.00002 0.00049 2.10478 A9 1.86340 0.00009 0.00000 0.00682 0.00697 1.87038 A10 1.73987 0.00015 0.00000 -0.00378 -0.00343 1.73644 A11 2.19873 0.00001 0.00000 -0.00030 -0.00101 2.19772 A12 1.55696 0.00020 0.00000 -0.00978 -0.00957 1.54739 A13 1.88423 -0.00033 0.00000 0.00091 0.00038 1.88461 A14 1.82055 0.00009 0.00000 -0.00822 -0.00989 1.81066 A15 1.87245 -0.00076 0.00000 -0.00649 -0.00620 1.86624 A16 2.10469 0.00022 0.00000 0.00616 0.00647 2.11116 A17 2.55168 0.00087 0.00000 -0.04442 -0.04414 2.50754 A18 1.73218 0.00084 0.00000 -0.01595 -0.01571 1.71647 A19 2.20016 0.00025 0.00000 0.00704 0.00631 2.20647 A20 1.71975 0.00008 0.00000 0.03715 0.03615 1.75589 A21 1.87185 -0.00006 0.00000 0.00261 0.00259 1.87444 A22 1.55434 -0.00006 0.00000 -0.00088 -0.00102 1.55332 A23 0.89669 -0.00005 0.00000 -0.02224 -0.02245 0.87424 A24 1.86527 -0.00020 0.00000 -0.01116 -0.01156 1.85371 A25 1.90370 -0.00015 0.00000 0.00316 0.00317 1.90687 A26 1.87096 0.00019 0.00000 0.01323 0.01402 1.88498 A27 1.91437 0.00046 0.00000 0.00576 0.00733 1.92170 A28 1.92558 -0.00036 0.00000 -0.00936 -0.00991 1.91567 A29 1.97989 0.00003 0.00000 -0.00199 -0.00340 1.97649 A30 1.72034 -0.00014 0.00000 0.04555 0.04511 1.76545 A31 1.91786 0.00025 0.00000 0.00200 0.00390 1.92176 A32 1.90653 -0.00010 0.00000 -0.00635 -0.00644 1.90009 A33 1.98095 -0.00015 0.00000 -0.00006 -0.00208 1.97886 A34 1.85828 -0.00011 0.00000 0.00459 0.00405 1.86233 A35 1.91341 0.00004 0.00000 0.01325 0.01293 1.92634 A36 1.88248 0.00008 0.00000 -0.01353 -0.01257 1.86990 A37 1.39590 -0.00014 0.00000 -0.05970 -0.05971 1.33618 A38 1.77579 -0.00011 0.00000 -0.06470 -0.06554 1.71025 A39 1.64621 0.00018 0.00000 0.01914 0.01849 1.66470 A40 1.71599 -0.00008 0.00000 -0.01744 -0.01701 1.69898 A41 1.69008 0.00003 0.00000 0.00862 0.00878 1.69887 A42 2.02587 0.00008 0.00000 0.00424 0.00427 2.03014 A43 2.09794 -0.00015 0.00000 -0.01248 -0.01258 2.08536 A44 2.09319 0.00003 0.00000 0.00412 0.00420 2.09739 A45 1.66872 0.00005 0.00000 -0.01463 -0.01544 1.65328 A46 1.70194 0.00008 0.00000 -0.00286 -0.00263 1.69931 A47 1.69282 0.00024 0.00000 0.00225 0.00267 1.69549 A48 2.02925 0.00017 0.00000 0.00082 0.00087 2.03012 A49 2.08815 -0.00038 0.00000 0.00985 0.00971 2.09786 A50 2.09524 0.00006 0.00000 -0.00469 -0.00466 2.09058 A51 2.10724 -0.00007 0.00000 -0.00154 -0.00138 2.10587 A52 2.06027 0.00015 0.00000 0.00100 0.00062 2.06089 A53 2.10317 -0.00007 0.00000 0.00112 0.00135 2.10451 A54 2.06214 0.00040 0.00000 -0.00254 -0.00300 2.05914 A55 2.10668 -0.00022 0.00000 0.00192 0.00215 2.10883 A56 2.10200 -0.00017 0.00000 0.00049 0.00075 2.10275 D1 3.13451 0.00004 0.00000 -0.00237 -0.00222 3.13228 D2 0.00876 -0.00035 0.00000 -0.01822 -0.01824 -0.00948 D3 -3.13866 0.00029 0.00000 0.00900 0.00907 -3.12960 D4 0.00244 0.00005 0.00000 0.00747 0.00749 0.00993 D5 -0.01711 0.00053 0.00000 0.02241 0.02251 0.00540 D6 2.67359 0.00000 0.00000 0.03724 0.03709 2.71068 D7 -2.42720 0.00041 0.00000 0.03025 0.03076 -2.39644 D8 -1.96185 0.00049 0.00000 0.02784 0.02761 -1.93425 D9 -3.13863 0.00005 0.00000 0.00215 0.00222 -3.13641 D10 -0.44793 -0.00048 0.00000 0.01698 0.01680 -0.43113 D11 0.73446 -0.00007 0.00000 0.00998 0.01047 0.74494 D12 1.19981 0.00001 0.00000 0.00758 0.00731 1.20713 D13 -2.68237 0.00030 0.00000 -0.00586 -0.00554 -2.68791 D14 -0.01314 0.00027 0.00000 0.00639 0.00656 -0.00658 D15 1.94540 0.00000 0.00000 0.00799 0.00774 1.95314 D16 0.45860 -0.00001 0.00000 -0.00778 -0.00752 0.45108 D17 3.12784 -0.00003 0.00000 0.00447 0.00458 3.13241 D18 -1.19681 -0.00031 0.00000 0.00607 0.00576 -1.19105 D19 -2.42166 -0.00037 0.00000 -0.03195 -0.03263 -2.45429 D20 1.28840 -0.00036 0.00000 -0.04873 -0.04949 1.23891 D21 -0.66249 -0.00009 0.00000 -0.04221 -0.04230 -0.70479 D22 0.01791 -0.00048 0.00000 -0.01712 -0.01722 0.00069 D23 -2.64114 0.00012 0.00000 -0.03240 -0.03260 -2.67374 D24 2.77429 0.00010 0.00000 -0.04983 -0.05040 2.72389 D25 1.86503 0.00013 0.00000 -0.03666 -0.03634 1.82868 D26 2.65416 -0.00055 0.00000 -0.00373 -0.00358 2.65058 D27 -0.00489 0.00005 0.00000 -0.01900 -0.01896 -0.02385 D28 -0.87264 0.00003 0.00000 -0.03643 -0.03676 -0.90940 D29 -1.78191 0.00006 0.00000 -0.02326 -0.02270 -1.80461 D30 -1.83916 -0.00055 0.00000 -0.01614 -0.01648 -1.85564 D31 1.78498 0.00006 0.00000 -0.03142 -0.03186 1.75312 D32 0.91722 0.00003 0.00000 -0.04885 -0.04966 0.86756 D33 0.00796 0.00006 0.00000 -0.03568 -0.03560 -0.02765 D34 -3.05240 0.00002 0.00000 0.01337 0.01350 -3.03890 D35 1.18031 -0.00018 0.00000 0.01597 0.01604 1.19635 D36 -0.94324 -0.00032 0.00000 0.02095 0.02084 -0.92240 D37 1.12064 0.00009 0.00000 0.01555 0.01504 1.13568 D38 -0.92984 -0.00011 0.00000 0.01815 0.01759 -0.91225 D39 -3.05339 -0.00024 0.00000 0.02312 0.02239 -3.03100 D40 -1.11019 0.00008 0.00000 0.01956 0.01983 -1.09035 D41 3.12252 -0.00012 0.00000 0.02216 0.02238 -3.13829 D42 0.99898 -0.00026 0.00000 0.02714 0.02717 1.02615 D43 0.32151 -0.00034 0.00000 0.07767 0.07851 0.40002 D44 1.17919 0.00011 0.00000 0.04203 0.04173 1.22092 D45 -1.26142 0.00020 0.00000 0.05581 0.05640 -1.20502 D46 0.57644 0.00007 0.00000 0.03131 0.03166 0.60811 D47 3.04893 -0.00030 0.00000 0.01062 0.01085 3.05978 D48 -1.18939 -0.00020 0.00000 0.01605 0.01606 -1.17333 D49 0.93459 -0.00018 0.00000 0.01841 0.01857 0.95316 D50 1.10371 0.00021 0.00000 0.02325 0.02304 1.12675 D51 -3.13460 0.00031 0.00000 0.02868 0.02824 -3.10636 D52 -1.01062 0.00033 0.00000 0.03104 0.03076 -0.97987 D53 -1.12481 -0.00002 0.00000 0.01547 0.01609 -1.10872 D54 0.92006 0.00008 0.00000 0.02091 0.02130 0.94136 D55 3.04404 0.00009 0.00000 0.02326 0.02381 3.06785 D56 -0.41788 0.00008 0.00000 -0.01614 -0.01551 -0.43340 D57 1.62699 0.00018 0.00000 -0.01070 -0.01031 1.61668 D58 -2.53222 0.00019 0.00000 -0.00835 -0.00779 -2.54001 D59 2.63233 -0.00002 0.00000 -0.05008 -0.05059 2.58174 D60 -1.58942 -0.00006 0.00000 -0.04958 -0.04952 -1.63893 D61 0.60387 0.00006 0.00000 -0.05463 -0.05566 0.54821 D62 2.09825 -0.00029 0.00000 -0.14024 -0.13981 1.95843 D63 0.06564 -0.00023 0.00000 -0.14325 -0.14318 -0.07753 D64 -2.03557 -0.00016 0.00000 -0.12148 -0.12141 -2.15698 D65 0.06083 -0.00023 0.00000 -0.13188 -0.13187 -0.07103 D66 -1.97177 -0.00017 0.00000 -0.13490 -0.13524 -2.10700 D67 2.21021 -0.00010 0.00000 -0.11313 -0.11347 2.09674 D68 -2.10103 -0.00014 0.00000 -0.12260 -0.12203 -2.22305 D69 2.14956 -0.00008 0.00000 -0.12561 -0.12539 2.02417 D70 0.04835 0.00000 0.00000 -0.10384 -0.10363 -0.05528 D71 -3.01665 0.00018 0.00000 0.07527 0.07517 -2.94148 D72 -1.24959 0.00033 0.00000 0.06454 0.06432 -1.18527 D73 1.49783 -0.00005 0.00000 0.07930 0.07937 1.57720 D74 -0.99174 -0.00014 0.00000 0.06453 0.06402 -0.92772 D75 0.77532 0.00001 0.00000 0.05381 0.05317 0.82849 D76 -2.76045 -0.00037 0.00000 0.06856 0.06822 -2.69223 D77 1.16400 0.00022 0.00000 0.06347 0.06362 1.22761 D78 2.93105 0.00037 0.00000 0.05275 0.05277 2.98383 D79 -0.60471 -0.00001 0.00000 0.06750 0.06782 -0.53689 D80 1.47391 0.00013 0.00000 -0.01706 -0.01774 1.45617 D81 1.62336 0.00016 0.00000 -0.05388 -0.05306 1.57031 D82 -2.74659 0.00008 0.00000 -0.02093 -0.02101 -2.76760 D83 -2.59713 0.00010 0.00000 -0.05775 -0.05634 -2.65347 D84 -0.71464 0.00013 0.00000 -0.02762 -0.02700 -0.74165 D85 -0.56519 0.00015 0.00000 -0.06444 -0.06232 -0.62751 D86 -1.22212 -0.00013 0.00000 0.06755 0.06761 -1.15451 D87 -2.99275 -0.00014 0.00000 0.07661 0.07645 -2.91630 D88 0.53177 -0.00002 0.00000 0.08694 0.08650 0.61827 D89 0.92970 0.00011 0.00000 0.08011 0.08107 1.01077 D90 -0.84093 0.00010 0.00000 0.08918 0.08992 -0.75102 D91 2.68359 0.00023 0.00000 0.09951 0.09997 2.78355 D92 2.94631 0.00004 0.00000 0.08512 0.08568 3.03199 D93 1.17567 0.00003 0.00000 0.09418 0.09453 1.27020 D94 -1.58299 0.00015 0.00000 0.10451 0.10458 -1.47842 D95 1.14137 0.00006 0.00000 0.00461 0.00437 1.14574 D96 -1.83266 0.00004 0.00000 0.00546 0.00501 -1.82766 D97 -0.58765 -0.00014 0.00000 -0.02048 -0.01982 -0.60747 D98 2.72150 -0.00015 0.00000 -0.01962 -0.01919 2.70232 D99 2.95160 -0.00001 0.00000 -0.00958 -0.00920 2.94240 D100 -0.02243 -0.00003 0.00000 -0.00873 -0.00856 -0.03099 D101 1.81809 0.00002 0.00000 0.01864 0.01897 1.83707 D102 -1.15507 -0.00003 0.00000 0.01473 0.01486 -1.14020 D103 -2.71015 0.00013 0.00000 0.00511 0.00466 -2.70549 D104 0.59988 0.00008 0.00000 0.00119 0.00054 0.60042 D105 0.02227 -0.00023 0.00000 0.02184 0.02163 0.04390 D106 -2.95089 -0.00029 0.00000 0.01793 0.01752 -2.93338 D107 0.00868 -0.00010 0.00000 -0.02210 -0.02215 -0.01347 D108 2.98319 -0.00009 0.00000 -0.02280 -0.02264 2.96054 D109 -2.96488 -0.00015 0.00000 -0.02573 -0.02599 -2.99087 D110 0.00962 -0.00014 0.00000 -0.02644 -0.02648 -0.01686 Item Value Threshold Converged? Maximum Force 0.004975 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.199296 0.001800 NO RMS Displacement 0.038476 0.001200 NO Predicted change in Energy=-2.868497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.631489 0.572673 -3.356023 2 6 0 -9.946251 0.089697 -3.521168 3 8 0 -10.080688 -1.123350 -3.549675 4 6 0 -8.688226 1.980231 -3.361471 5 8 0 -7.623555 2.565812 -3.240742 6 6 0 -10.103526 2.412006 -3.524055 7 1 0 -10.341539 3.382474 -3.965558 8 6 0 -10.881842 1.249983 -3.623419 9 1 0 -11.841818 1.154289 -4.135534 10 6 0 -11.889087 3.516243 -1.814966 11 1 0 -12.262021 4.173406 -0.980424 12 1 0 -12.031884 4.102036 -2.763239 13 6 0 -12.720554 2.237098 -1.858238 14 1 0 -13.340078 2.211110 -2.793533 15 1 0 -13.441268 2.241649 -0.992509 16 6 0 -11.902657 0.995392 -1.742628 17 1 0 -12.413490 0.048990 -1.986468 18 6 0 -10.436058 3.266417 -1.590636 19 1 0 -9.767432 4.135871 -1.703472 20 6 0 -10.020568 2.164918 -0.840243 21 1 0 -9.047981 2.171467 -0.325018 22 6 0 -10.771319 0.991556 -0.924809 23 1 0 -10.392393 0.053876 -0.490678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410368 0.000000 3 O 2.239235 1.220807 0.000000 4 C 1.408711 2.276455 3.406843 0.000000 5 O 2.236475 3.406567 4.443293 1.221067 0.000000 6 C 2.361836 2.327629 3.535522 1.488602 2.500835 7 H 3.345263 3.346060 4.532489 2.250478 2.929118 8 C 2.365236 1.494004 2.505992 2.326764 3.534725 9 H 3.354419 2.259197 2.938103 3.350596 4.537266 10 C 4.653107 4.292662 5.273077 3.872534 4.596838 11 H 5.638218 5.338056 6.278127 4.821971 5.404512 12 H 4.936647 4.585104 5.632966 4.004995 4.692692 13 C 4.661987 3.882450 4.595918 4.311073 5.291385 14 H 5.017139 4.067912 4.723770 4.692077 5.744949 15 H 5.612989 4.820804 5.399612 5.317116 6.245431 16 C 3.671822 2.794819 3.327771 3.731371 4.798049 17 H 4.056286 2.905895 3.043019 4.415644 5.554374 18 C 3.691790 3.749455 4.820184 2.800901 3.335247 19 H 4.088725 4.439315 5.582652 2.925822 3.069934 20 C 3.285412 3.391080 4.261143 2.857593 3.415960 21 H 3.452043 3.918677 4.724480 3.063665 3.268937 22 C 3.265752 2.869698 3.440889 3.354710 4.213104 23 H 3.402960 3.063363 3.292489 3.854410 4.641028 6 7 8 9 10 6 C 0.000000 7 H 1.092421 0.000000 8 C 1.402122 2.226321 0.000000 9 H 2.231013 2.691568 1.092233 0.000000 10 C 2.707131 2.652894 3.069362 3.311510 0.000000 11 H 3.772492 3.636598 4.175730 4.387067 1.125790 12 H 2.674624 2.195588 3.193229 3.257074 1.123729 13 C 3.107149 3.378223 2.733335 2.670342 1.526244 14 H 3.324048 3.425926 2.766840 2.272141 2.183195 15 H 4.192645 4.443964 3.802072 3.690419 2.170320 16 C 2.901233 3.616168 2.155054 2.398948 2.521925 17 H 3.644716 4.395668 2.543214 2.483341 3.510876 18 C 2.139792 2.379634 2.897747 3.593571 1.491318 19 H 2.529664 2.452395 3.640942 4.371252 2.213096 20 C 2.696439 3.369431 3.053682 3.898367 2.503503 21 H 3.377259 4.048872 3.884795 4.833240 3.478541 22 C 3.036397 3.891961 2.713209 3.388393 2.901005 23 H 3.852999 4.812166 3.388850 4.073907 3.997727 11 12 13 14 15 11 H 0.000000 12 H 1.799023 0.000000 13 C 2.174879 2.184327 0.000000 14 H 2.881003 2.299541 1.122169 0.000000 15 H 2.263284 2.929656 1.126471 1.804123 0.000000 16 C 3.287836 3.272549 1.491360 2.156050 2.117346 17 H 4.248043 4.144415 2.213266 2.486903 2.617639 18 C 2.128174 2.149399 2.519926 3.315715 3.230973 19 H 2.597534 2.500399 3.514288 4.201993 4.194117 20 C 3.012936 3.390536 2.886425 3.851834 3.424947 21 H 3.842833 4.309953 3.980309 4.951488 4.444259 22 C 3.514179 3.826740 2.494430 3.402642 2.948889 23 H 4.550372 4.923420 3.472321 4.318061 3.786004 16 17 18 19 20 16 C 0.000000 17 H 1.102762 0.000000 18 C 2.707687 3.797203 0.000000 19 H 3.797806 4.876916 1.102608 0.000000 20 C 2.392561 3.393679 1.396074 2.166541 0.000000 21 H 3.397344 4.311841 2.174273 2.505320 1.100647 22 C 1.395983 2.170778 2.393892 3.391287 1.395549 23 H 2.175943 2.514407 3.395914 4.303967 2.171854 21 22 23 21 H 0.000000 22 C 2.172978 0.000000 23 H 2.513778 1.100590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.141352 0.000410 0.219008 2 6 0 -1.456903 1.139746 -0.252778 3 8 0 -1.929688 2.223329 0.051674 4 6 0 -1.451528 -1.136690 -0.245334 5 8 0 -1.922156 -2.219939 0.064644 6 6 0 -0.268149 -0.701522 -1.036649 7 1 0 0.149067 -1.346525 -1.813365 8 6 0 -0.268226 0.700580 -1.044123 9 1 0 0.164551 1.344998 -1.812499 10 6 0 2.390580 -0.743773 -0.528782 11 1 0 3.369213 -1.138390 -0.136408 12 1 0 2.318567 -1.088483 -1.595907 13 6 0 2.402867 0.781281 -0.469782 14 1 0 2.411968 1.207471 -1.507829 15 1 0 3.355718 1.118932 0.027214 16 6 0 1.271171 1.352285 0.315948 17 1 0 1.101614 2.436918 0.211507 18 6 0 1.292191 -1.354990 0.273703 19 1 0 1.138834 -2.439420 0.146274 20 6 0 0.827849 -0.719797 1.426933 21 1 0 0.345934 -1.297371 2.230420 22 6 0 0.808885 0.675493 1.445998 23 1 0 0.297666 1.215801 2.257182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571334 0.8695605 0.6579573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4985230654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005783 0.001184 -0.003098 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.512432797868E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 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 8 -0.002315558 -0.000016597 -0.000519653 2 6 -0.001762161 0.001063664 -0.000774505 3 8 0.000728271 0.000985873 -0.000187471 4 6 0.002570202 0.000773890 -0.000352964 5 8 -0.000298824 -0.000713108 -0.000251299 6 6 0.003806959 0.007696101 0.001499519 7 1 0.000543782 0.000677270 -0.001511084 8 6 -0.003034466 -0.010285694 0.003556090 9 1 0.000248643 -0.000367347 -0.000978770 10 6 -0.000658952 -0.001341663 -0.000506160 11 1 0.000271329 -0.000674090 0.000200658 12 1 -0.000475838 -0.000518523 0.000557835 13 6 0.001320459 0.001533739 0.000939602 14 1 0.000544042 0.000037974 0.000192809 15 1 -0.000315595 0.000119976 -0.000468988 16 6 -0.000014287 0.000239604 -0.002188978 17 1 0.000087958 0.000109408 0.000805708 18 6 0.000151329 0.000045939 -0.001517298 19 1 -0.000269542 0.000484547 0.000997171 20 6 -0.001189054 -0.000642516 0.000723693 21 1 0.000033228 -0.000176626 -0.000348361 22 6 0.000185844 0.000897711 0.000175730 23 1 -0.000157769 0.000070465 -0.000043282 ------------------------------------------------------------------- Cartesian Forces: Max 0.010285694 RMS 0.001902997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007161222 RMS 0.000741603 Search for a saddle point. Step number 29 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 11 20 21 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07288 0.00075 0.00200 0.00482 0.00587 Eigenvalues --- 0.00816 0.00981 0.01082 0.01126 0.01283 Eigenvalues --- 0.01649 0.01751 0.02013 0.02207 0.02251 Eigenvalues --- 0.02435 0.02532 0.02770 0.02793 0.02870 Eigenvalues --- 0.03034 0.03222 0.03265 0.03445 0.03712 Eigenvalues --- 0.04189 0.04672 0.05183 0.05503 0.05769 Eigenvalues --- 0.07457 0.08383 0.08782 0.10485 0.10625 Eigenvalues --- 0.10722 0.12303 0.14694 0.15289 0.17620 Eigenvalues --- 0.26279 0.27773 0.28355 0.28482 0.31008 Eigenvalues --- 0.31966 0.32621 0.34217 0.36186 0.37239 Eigenvalues --- 0.38138 0.39670 0.41477 0.41916 0.43116 Eigenvalues --- 0.43754 0.46005 0.50453 0.55539 0.67121 Eigenvalues --- 0.76320 1.00478 1.09754 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.54458 -0.53647 0.22856 -0.12665 0.12314 D97 D103 D104 D91 R23 1 -0.12139 0.11697 0.10941 0.10539 0.10394 RFO step: Lambda0=1.447429160D-04 Lambda=-6.27673375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804254 RMS(Int)= 0.00024259 Iteration 2 RMS(Cart)= 0.00024241 RMS(Int)= 0.00008399 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 -0.00044 0.00000 -0.00315 -0.00317 2.66204 R2 2.66208 0.00051 0.00000 -0.00007 -0.00012 2.66195 R3 2.30699 -0.00106 0.00000 -0.00039 -0.00039 2.30660 R4 2.82326 -0.00317 0.00000 -0.00885 -0.00881 2.81445 R5 2.30748 -0.00063 0.00000 -0.00101 -0.00101 2.30647 R6 2.81305 0.00063 0.00000 0.00226 0.00224 2.81529 R7 2.06438 0.00074 0.00000 0.00098 0.00094 2.06532 R8 2.64963 0.00716 0.00000 0.01409 0.01403 2.66366 R9 4.04362 -0.00008 0.00000 0.04148 0.04150 4.08512 R10 4.14906 0.00048 0.00000 0.06364 0.06364 4.21270 R11 2.06402 0.00019 0.00000 0.00070 0.00074 2.06476 R12 5.22857 -0.00051 0.00000 -0.04747 -0.04769 5.18088 R13 4.07246 -0.00085 0.00000 0.02168 0.02169 4.09415 R14 4.29372 0.00016 0.00000 -0.04635 -0.04612 4.24760 R15 2.12743 -0.00033 0.00000 0.00058 0.00058 2.12801 R16 2.12354 -0.00037 0.00000 -0.00243 -0.00244 2.12109 R17 2.88418 -0.00089 0.00000 -0.00493 -0.00486 2.87932 R18 2.81818 -0.00043 0.00000 -0.00160 -0.00162 2.81656 R19 2.12059 -0.00023 0.00000 0.00020 0.00031 2.12090 R20 2.12872 -0.00016 0.00000 -0.00030 -0.00030 2.12843 R21 2.81826 -0.00025 0.00000 -0.00165 -0.00171 2.81655 R22 2.08392 -0.00031 0.00000 -0.00110 -0.00110 2.08282 R23 2.63803 -0.00021 0.00000 -0.00541 -0.00540 2.63263 R24 2.08363 0.00012 0.00000 0.00010 0.00010 2.08373 R25 2.63820 0.00026 0.00000 -0.00553 -0.00551 2.63269 R26 2.07992 -0.00013 0.00000 0.00001 0.00001 2.07993 R27 2.63721 -0.00058 0.00000 0.00294 0.00298 2.64019 R28 2.07981 -0.00013 0.00000 0.00012 0.00012 2.07994 A1 1.87986 0.00259 0.00000 0.00442 0.00439 1.88426 A2 2.03271 -0.00064 0.00000 -0.00501 -0.00505 2.02766 A3 1.90270 -0.00008 0.00000 0.00075 0.00082 1.90351 A4 2.34778 0.00071 0.00000 0.00426 0.00422 2.35200 A5 2.03049 0.00029 0.00000 -0.00246 -0.00247 2.02802 A6 1.90554 -0.00166 0.00000 -0.00228 -0.00232 1.90323 A7 2.34715 0.00137 0.00000 0.00473 0.00472 2.35187 A8 2.10478 0.00041 0.00000 -0.00400 -0.00398 2.10079 A9 1.87038 -0.00073 0.00000 -0.00370 -0.00359 1.86679 A10 1.73644 0.00102 0.00000 0.01195 0.01192 1.74836 A11 2.19772 0.00013 0.00000 0.00444 0.00431 2.20203 A12 1.54739 0.00051 0.00000 0.00362 0.00369 1.55107 A13 1.88461 -0.00105 0.00000 -0.00860 -0.00865 1.87596 A14 1.81066 -0.00097 0.00000 0.00210 0.00189 1.81254 A15 1.86624 -0.00012 0.00000 0.00079 0.00066 1.86691 A16 2.11116 -0.00008 0.00000 -0.00296 -0.00286 2.10830 A17 2.50754 0.00091 0.00000 0.02595 0.02592 2.53346 A18 1.71647 0.00095 0.00000 0.02019 0.02016 1.73663 A19 2.20647 -0.00007 0.00000 -0.00606 -0.00619 2.20028 A20 1.75589 -0.00057 0.00000 -0.01185 -0.01209 1.74381 A21 1.87444 -0.00046 0.00000 0.00440 0.00432 1.87876 A22 1.55332 0.00015 0.00000 -0.00519 -0.00515 1.54817 A23 0.87424 -0.00008 0.00000 0.00535 0.00530 0.87954 A24 1.85371 0.00023 0.00000 0.00426 0.00423 1.85794 A25 1.90687 -0.00074 0.00000 -0.00396 -0.00396 1.90291 A26 1.88498 -0.00016 0.00000 -0.00970 -0.00958 1.87539 A27 1.92170 0.00028 0.00000 -0.00321 -0.00306 1.91864 A28 1.91567 -0.00031 0.00000 0.00620 0.00607 1.92174 A29 1.97649 0.00066 0.00000 0.00612 0.00599 1.98249 A30 1.76545 0.00066 0.00000 -0.01171 -0.01181 1.75364 A31 1.92176 0.00047 0.00000 -0.00191 -0.00175 1.92001 A32 1.90009 -0.00043 0.00000 0.00201 0.00201 1.90210 A33 1.97886 0.00019 0.00000 0.00329 0.00302 1.98188 A34 1.86233 -0.00020 0.00000 -0.00463 -0.00468 1.85765 A35 1.92634 -0.00030 0.00000 -0.00284 -0.00279 1.92355 A36 1.86990 0.00023 0.00000 0.00383 0.00392 1.87382 A37 1.33618 0.00013 0.00000 0.02112 0.02114 1.35733 A38 1.71025 0.00025 0.00000 0.02185 0.02176 1.73201 A39 1.66470 0.00029 0.00000 -0.00749 -0.00755 1.65715 A40 1.69898 -0.00024 0.00000 0.00915 0.00918 1.70816 A41 1.69887 0.00039 0.00000 -0.01053 -0.01048 1.68838 A42 2.03014 0.00037 0.00000 0.00271 0.00277 2.03291 A43 2.08536 -0.00059 0.00000 0.00488 0.00474 2.09011 A44 2.09739 0.00005 0.00000 -0.00395 -0.00392 2.09347 A45 1.65328 0.00012 0.00000 0.00012 -0.00003 1.65325 A46 1.69931 -0.00006 0.00000 0.01159 0.01163 1.71094 A47 1.69549 0.00044 0.00000 -0.00715 -0.00710 1.68839 A48 2.03012 0.00040 0.00000 -0.00139 -0.00141 2.02871 A49 2.09786 -0.00089 0.00000 -0.00326 -0.00326 2.09460 A50 2.09058 0.00029 0.00000 0.00300 0.00303 2.09360 A51 2.10587 -0.00013 0.00000 0.00081 0.00084 2.10671 A52 2.06089 0.00033 0.00000 0.00314 0.00306 2.06395 A53 2.10451 -0.00017 0.00000 -0.00487 -0.00483 2.09968 A54 2.05914 0.00035 0.00000 0.00462 0.00454 2.06369 A55 2.10883 -0.00029 0.00000 -0.00181 -0.00178 2.10705 A56 2.10275 -0.00001 0.00000 -0.00296 -0.00291 2.09984 D1 3.13228 -0.00006 0.00000 -0.00759 -0.00762 3.12466 D2 -0.00948 0.00005 0.00000 -0.00210 -0.00212 -0.01160 D3 -3.12960 -0.00004 0.00000 0.01087 0.01082 -3.11878 D4 0.00993 -0.00017 0.00000 0.00247 0.00250 0.01244 D5 0.00540 0.00007 0.00000 0.00087 0.00087 0.00626 D6 2.71068 -0.00050 0.00000 -0.01749 -0.01750 2.69317 D7 -2.39644 0.00005 0.00000 -0.02088 -0.02110 -2.41753 D8 -1.93425 0.00024 0.00000 -0.01183 -0.01186 -1.94610 D9 -3.13641 0.00021 0.00000 0.00776 0.00782 -3.12860 D10 -0.43113 -0.00036 0.00000 -0.01059 -0.01055 -0.44169 D11 0.74494 0.00019 0.00000 -0.01398 -0.01415 0.73079 D12 1.20713 0.00038 0.00000 -0.00494 -0.00490 1.20222 D13 -2.68791 0.00059 0.00000 0.00304 0.00297 -2.68494 D14 -0.00658 0.00024 0.00000 -0.00191 -0.00193 -0.00852 D15 1.95314 -0.00072 0.00000 -0.00762 -0.00770 1.94544 D16 0.45108 0.00042 0.00000 -0.00753 -0.00755 0.44353 D17 3.13241 0.00007 0.00000 -0.01247 -0.01245 3.11996 D18 -1.19105 -0.00089 0.00000 -0.01819 -0.01822 -1.20927 D19 -2.45429 -0.00126 0.00000 0.00212 0.00204 -2.45225 D20 1.23891 -0.00063 0.00000 0.01094 0.01079 1.24969 D21 -0.70479 0.00027 0.00000 0.01787 0.01775 -0.68703 D22 0.00069 -0.00018 0.00000 0.00062 0.00064 0.00133 D23 -2.67374 0.00044 0.00000 0.01912 0.01903 -2.65471 D24 2.72389 0.00043 0.00000 0.02789 0.02763 2.75153 D25 1.82868 0.00065 0.00000 0.02531 0.02530 1.85399 D26 2.65058 -0.00048 0.00000 -0.00771 -0.00765 2.64293 D27 -0.02385 0.00014 0.00000 0.01078 0.01075 -0.01310 D28 -0.90940 0.00013 0.00000 0.01956 0.01935 -0.89005 D29 -1.80461 0.00035 0.00000 0.01698 0.01702 -1.78760 D30 -1.85564 -0.00058 0.00000 -0.00772 -0.00770 -1.86334 D31 1.75312 0.00004 0.00000 0.01077 0.01069 1.76381 D32 0.86756 0.00003 0.00000 0.01955 0.01929 0.88686 D33 -0.02765 0.00025 0.00000 0.01697 0.01696 -0.01069 D34 -3.03890 0.00091 0.00000 -0.00706 -0.00707 -3.04597 D35 1.19635 0.00049 0.00000 -0.00752 -0.00752 1.18883 D36 -0.92240 0.00010 0.00000 -0.01160 -0.01162 -0.93401 D37 1.13568 0.00032 0.00000 -0.00451 -0.00464 1.13104 D38 -0.91225 -0.00010 0.00000 -0.00497 -0.00509 -0.91734 D39 -3.03100 -0.00049 0.00000 -0.00905 -0.00919 -3.04018 D40 -1.09035 0.00021 0.00000 -0.00880 -0.00879 -1.09915 D41 -3.13829 -0.00021 0.00000 -0.00926 -0.00924 3.13566 D42 1.02615 -0.00060 0.00000 -0.01335 -0.01334 1.01281 D43 0.40002 -0.00025 0.00000 -0.02772 -0.02761 0.37242 D44 1.22092 0.00028 0.00000 -0.00353 -0.00340 1.21752 D45 -1.20502 0.00020 0.00000 -0.02639 -0.02633 -1.23135 D46 0.60811 0.00007 0.00000 -0.01106 -0.01103 0.59708 D47 3.05978 -0.00035 0.00000 -0.00290 -0.00295 3.05682 D48 -1.17333 0.00004 0.00000 0.00001 -0.00004 -1.17336 D49 0.95316 0.00012 0.00000 -0.00440 -0.00444 0.94872 D50 1.12675 -0.00047 0.00000 -0.01285 -0.01296 1.11379 D51 -3.10636 -0.00007 0.00000 -0.00995 -0.01004 -3.11640 D52 -0.97987 0.00001 0.00000 -0.01436 -0.01445 -0.99432 D53 -1.10872 -0.00035 0.00000 -0.00535 -0.00530 -1.11402 D54 0.94136 0.00004 0.00000 -0.00244 -0.00238 0.93898 D55 3.06785 0.00013 0.00000 -0.00685 -0.00679 3.06106 D56 -0.43340 -0.00006 0.00000 0.00503 0.00512 -0.42828 D57 1.61668 0.00033 0.00000 0.00794 0.00804 1.62472 D58 -2.54001 0.00041 0.00000 0.00353 0.00363 -2.53638 D59 2.58174 -0.00024 0.00000 0.02015 0.02012 2.60186 D60 -1.63893 -0.00085 0.00000 0.01619 0.01621 -1.62272 D61 0.54821 -0.00003 0.00000 0.02610 0.02601 0.57422 D62 1.95843 0.00012 0.00000 0.04680 0.04685 2.00529 D63 -0.07753 0.00034 0.00000 0.05230 0.05232 -0.02522 D64 -2.15698 0.00023 0.00000 0.04402 0.04405 -2.11292 D65 -0.07103 0.00011 0.00000 0.04579 0.04578 -0.02526 D66 -2.10700 0.00033 0.00000 0.05129 0.05124 -2.05576 D67 2.09674 0.00022 0.00000 0.04301 0.04298 2.13972 D68 -2.22305 -0.00018 0.00000 0.03572 0.03581 -2.18724 D69 2.02417 0.00004 0.00000 0.04121 0.04128 2.06544 D70 -0.05528 -0.00007 0.00000 0.03293 0.03301 -0.02226 D71 -2.94148 0.00006 0.00000 -0.02507 -0.02505 -2.96653 D72 -1.18527 0.00013 0.00000 -0.01216 -0.01218 -1.19745 D73 1.57720 -0.00034 0.00000 -0.01610 -0.01608 1.56112 D74 -0.92772 0.00008 0.00000 -0.02208 -0.02214 -0.94986 D75 0.82849 0.00015 0.00000 -0.00917 -0.00927 0.81922 D76 -2.69223 -0.00032 0.00000 -0.01311 -0.01317 -2.70540 D77 1.22761 0.00069 0.00000 -0.01722 -0.01718 1.21043 D78 2.98383 0.00076 0.00000 -0.00431 -0.00431 2.97952 D79 -0.53689 0.00029 0.00000 -0.00825 -0.00821 -0.54510 D80 1.45617 0.00056 0.00000 0.00682 0.00675 1.46292 D81 1.57031 0.00062 0.00000 0.01896 0.01904 1.58935 D82 -2.76760 0.00018 0.00000 0.00553 0.00554 -2.76206 D83 -2.65347 0.00025 0.00000 0.01767 0.01783 -2.63564 D84 -0.74165 0.00019 0.00000 0.00601 0.00614 -0.73551 D85 -0.62751 0.00025 0.00000 0.01816 0.01843 -0.60909 D86 -1.15451 -0.00059 0.00000 -0.02424 -0.02422 -1.17873 D87 -2.91630 -0.00054 0.00000 -0.03121 -0.03119 -2.94748 D88 0.61827 -0.00009 0.00000 -0.03997 -0.04001 0.57826 D89 1.01077 -0.00006 0.00000 -0.02651 -0.02645 0.98432 D90 -0.75102 -0.00001 0.00000 -0.03348 -0.03342 -0.78443 D91 2.78355 0.00044 0.00000 -0.04224 -0.04224 2.74131 D92 3.03199 -0.00032 0.00000 -0.03134 -0.03127 3.00072 D93 1.27020 -0.00028 0.00000 -0.03830 -0.03823 1.23197 D94 -1.47842 0.00018 0.00000 -0.04707 -0.04706 -1.52548 D95 1.14574 0.00058 0.00000 0.00387 0.00385 1.14959 D96 -1.82766 0.00022 0.00000 0.00512 0.00507 -1.82258 D97 -0.60747 0.00015 0.00000 0.01781 0.01792 -0.58956 D98 2.70232 -0.00021 0.00000 0.01906 0.01914 2.72145 D99 2.94240 0.00055 0.00000 0.00709 0.00717 2.94958 D100 -0.03099 0.00020 0.00000 0.00834 0.00839 -0.02260 D101 1.83707 -0.00025 0.00000 -0.01700 -0.01694 1.82013 D102 -1.14020 -0.00044 0.00000 -0.01025 -0.01023 -1.15043 D103 -2.70549 -0.00005 0.00000 -0.02198 -0.02202 -2.72750 D104 0.60042 -0.00024 0.00000 -0.01523 -0.01530 0.58512 D105 0.04390 -0.00053 0.00000 -0.02706 -0.02709 0.01681 D106 -2.93338 -0.00072 0.00000 -0.02032 -0.02037 -2.95375 D107 -0.01347 -0.00006 0.00000 0.00872 0.00875 -0.00471 D108 2.96054 0.00026 0.00000 0.00758 0.00765 2.96819 D109 -2.99087 -0.00026 0.00000 0.01490 0.01489 -2.97598 D110 -0.01686 0.00007 0.00000 0.01377 0.01378 -0.00308 Item Value Threshold Converged? Maximum Force 0.007161 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.101156 0.001800 NO RMS Displacement 0.018022 0.001200 NO Predicted change in Energy=-2.600080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.621759 0.574651 -3.375425 2 6 0 -9.934409 0.084491 -3.520704 3 8 0 -10.055728 -1.129740 -3.548859 4 6 0 -8.679918 1.982050 -3.386671 5 8 0 -7.612243 2.566200 -3.294272 6 6 0 -10.100107 2.408836 -3.529452 7 1 0 -10.344099 3.376384 -3.975310 8 6 0 -10.875740 1.234891 -3.613504 9 1 0 -11.834792 1.132952 -4.126977 10 6 0 -11.890237 3.519047 -1.800798 11 1 0 -12.260505 4.154035 -0.947695 12 1 0 -12.039035 4.123420 -2.734849 13 6 0 -12.722226 2.244396 -1.868890 14 1 0 -13.309711 2.219888 -2.824868 15 1 0 -13.475823 2.253636 -1.031878 16 6 0 -11.916081 0.998731 -1.727826 17 1 0 -12.430982 0.051577 -1.957122 18 6 0 -10.437647 3.271867 -1.576400 19 1 0 -9.773136 4.145995 -1.677335 20 6 0 -10.025200 2.166365 -0.835691 21 1 0 -9.045642 2.159814 -0.333836 22 6 0 -10.784058 0.996036 -0.915842 23 1 0 -10.406643 0.058325 -0.480301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408692 0.000000 3 O 2.234120 1.220601 0.000000 4 C 1.408645 2.278693 3.406229 0.000000 5 O 2.234273 3.406260 4.437950 1.220532 0.000000 6 C 2.360820 2.330260 3.538907 1.489788 2.503905 7 H 3.343057 3.348294 4.535435 2.249480 2.929718 8 C 2.360727 1.489341 2.503613 2.330523 3.539026 9 H 3.346657 2.253507 2.935824 3.349963 4.536244 10 C 4.672459 4.310397 5.294560 3.896602 4.630293 11 H 5.652109 5.347176 6.288511 4.846311 5.443710 12 H 4.968086 4.621685 5.673783 4.036584 4.725926 13 C 4.676700 3.894304 4.617066 4.325822 5.314808 14 H 4.998681 4.054229 4.725735 4.669815 5.727252 15 H 5.645630 4.841596 5.429500 5.349721 6.292670 16 C 3.707692 2.824405 3.362656 3.767152 4.840839 17 H 4.098215 2.945971 3.093698 4.454303 5.597458 18 C 3.716035 3.767351 4.838450 2.833783 3.381118 19 H 4.118698 4.463164 5.604983 2.966414 3.127250 20 C 3.309600 3.398785 4.269253 2.889854 3.467974 21 H 3.455964 3.905509 4.709333 3.079799 3.314206 22 C 3.301917 2.887581 3.461527 3.391847 4.264124 23 H 3.440079 3.076969 3.309182 3.889638 4.692179 6 7 8 9 10 6 C 0.000000 7 H 1.092918 0.000000 8 C 1.409546 2.235965 0.000000 9 H 2.234737 2.697806 1.092624 0.000000 10 C 2.724956 2.671966 3.087471 3.332812 0.000000 11 H 3.791901 3.666579 4.188736 4.406360 1.126096 12 H 2.707515 2.229263 3.235566 3.304941 1.122435 13 C 3.108056 3.372519 2.733548 2.668671 1.523672 14 H 3.291459 3.384650 2.741601 2.247733 2.179780 15 H 4.202074 4.442077 3.803033 3.678119 2.169467 16 C 2.920961 3.629813 2.166531 2.404277 2.521505 17 H 3.669042 4.413899 2.561759 2.496615 3.512861 18 C 2.161752 2.403008 2.913930 3.610044 1.490460 19 H 2.560267 2.489777 3.665925 4.396544 2.211430 20 C 2.705689 3.379800 3.050788 3.895527 2.497908 21 H 3.374296 4.052945 3.867940 4.818892 3.477242 22 C 3.048730 3.901278 2.709767 3.381447 2.893504 23 H 3.862149 4.819597 3.379544 4.061119 3.990159 11 12 13 14 15 11 H 0.000000 12 H 1.801085 0.000000 13 C 2.169909 2.178845 0.000000 14 H 2.892324 2.290449 1.122334 0.000000 15 H 2.257344 2.908705 1.126314 1.800985 0.000000 16 C 3.268513 3.285255 1.490454 2.153354 2.119417 17 H 4.228258 4.163940 2.213835 2.495340 2.607074 18 C 2.120448 2.152113 2.522012 3.303647 3.250202 19 H 2.592189 2.500628 3.514242 4.187372 4.208031 20 C 2.993320 3.390044 2.889211 3.840274 3.457298 21 H 3.832634 4.310570 3.985074 4.938738 4.485818 22 C 3.486240 3.829398 2.494634 3.394277 2.973318 23 H 4.519968 4.926733 3.474049 4.312442 3.813594 16 17 18 19 20 16 C 0.000000 17 H 1.102180 0.000000 18 C 2.715850 3.806389 0.000000 19 H 3.807890 4.889446 1.102661 0.000000 20 C 2.394725 3.393778 1.393160 2.165833 0.000000 21 H 3.395694 4.305839 2.172166 2.505823 1.100652 22 C 1.393126 2.165324 2.394941 3.394713 1.397126 23 H 2.172346 2.505793 3.395475 4.306189 2.171552 21 22 23 21 H 0.000000 22 C 2.171451 0.000000 23 H 2.507994 1.100655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.151189 0.010109 0.221474 2 6 0 -1.459061 1.144155 -0.246834 3 8 0 -1.934133 2.227381 0.054486 4 6 0 -1.472441 -1.134491 -0.240557 5 8 0 -1.963349 -2.210468 0.061072 6 6 0 -0.281129 -0.708790 -1.027338 7 1 0 0.128461 -1.358516 -1.804874 8 6 0 -0.273747 0.700729 -1.032035 9 1 0 0.153197 1.339173 -1.809167 10 6 0 2.396190 -0.763796 -0.523033 11 1 0 3.372071 -1.143508 -0.108828 12 1 0 2.334970 -1.132787 -1.581313 13 6 0 2.407676 0.759714 -0.504039 14 1 0 2.378880 1.157070 -1.553283 15 1 0 3.378672 1.113207 -0.055939 16 6 0 1.303579 1.353640 0.301985 17 1 0 1.148899 2.439975 0.198294 18 6 0 1.301444 -1.362192 0.292397 19 1 0 1.152282 -2.449453 0.185261 20 6 0 0.844073 -0.706388 1.433286 21 1 0 0.346799 -1.264596 2.241096 22 6 0 0.842385 0.690731 1.437173 23 1 0 0.341320 1.243387 2.246461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576100 0.8587866 0.6514555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6581913594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003292 -0.002409 0.002820 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514869722927E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9989 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 8 0.000042511 0.000053864 -0.000122294 2 6 -0.000584876 -0.000003972 0.000086823 3 8 -0.000098990 -0.000118052 -0.000121067 4 6 -0.000226501 0.000221458 -0.000128693 5 8 0.000045312 0.000129604 0.000135102 6 6 -0.000207986 -0.001387192 -0.000344356 7 1 -0.000184671 0.000053237 0.000252547 8 6 0.001193878 0.001111458 0.000407427 9 1 -0.000005999 -0.000211219 0.000079570 10 6 -0.000293916 -0.000335186 0.000115426 11 1 -0.000040599 0.000017900 -0.000027341 12 1 0.000041623 0.000012343 0.000033122 13 6 0.000151053 0.000159384 0.000072852 14 1 0.000250111 -0.000028358 -0.000035387 15 1 -0.000069581 -0.000047643 -0.000088275 16 6 0.000402713 0.000342252 0.000068862 17 1 -0.000217744 0.000092204 -0.000004819 18 6 0.000129930 -0.000090425 -0.000086694 19 1 -0.000131313 -0.000147736 0.000022512 20 6 0.000071569 0.000417221 -0.000169519 21 1 -0.000000831 0.000023901 0.000029394 22 6 -0.000276444 -0.000256059 -0.000173153 23 1 0.000010751 -0.000008982 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387192 RMS 0.000313251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978718 RMS 0.000117488 Search for a saddle point. Step number 30 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 11 20 25 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07365 0.00030 0.00234 0.00481 0.00574 Eigenvalues --- 0.00808 0.00978 0.01093 0.01118 0.01334 Eigenvalues --- 0.01642 0.01742 0.02004 0.02211 0.02270 Eigenvalues --- 0.02417 0.02535 0.02780 0.02808 0.02873 Eigenvalues --- 0.03033 0.03226 0.03262 0.03439 0.03727 Eigenvalues --- 0.04193 0.04683 0.05189 0.05496 0.05776 Eigenvalues --- 0.07461 0.08388 0.08799 0.10480 0.10636 Eigenvalues --- 0.10716 0.12307 0.14707 0.15294 0.17728 Eigenvalues --- 0.26358 0.27849 0.28353 0.28490 0.31149 Eigenvalues --- 0.31944 0.32660 0.34253 0.36200 0.37264 Eigenvalues --- 0.38154 0.39683 0.41483 0.41918 0.43120 Eigenvalues --- 0.43757 0.46065 0.50486 0.55542 0.67186 Eigenvalues --- 0.76372 1.00480 1.09755 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.54128 -0.53800 0.22997 -0.12748 0.12529 D97 D103 D104 D91 R23 1 -0.12140 0.11793 0.10922 0.10687 0.10384 RFO step: Lambda0=1.796573512D-06 Lambda=-9.94274558D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02660419 RMS(Int)= 0.00079919 Iteration 2 RMS(Cart)= 0.00076084 RMS(Int)= 0.00030371 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00030371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00009 0.00000 0.00227 0.00231 2.66435 R2 2.66195 0.00003 0.00000 0.00059 0.00062 2.66257 R3 2.30660 0.00013 0.00000 -0.00016 -0.00016 2.30644 R4 2.81445 -0.00036 0.00000 0.00323 0.00322 2.81767 R5 2.30647 0.00011 0.00000 0.00037 0.00037 2.30684 R6 2.81529 -0.00030 0.00000 -0.00060 -0.00062 2.81468 R7 2.06532 0.00001 0.00000 0.00042 0.00025 2.06556 R8 2.66366 -0.00098 0.00000 -0.00731 -0.00785 2.65580 R9 4.08512 -0.00001 0.00000 -0.00840 -0.00842 4.07670 R10 4.21270 -0.00004 0.00000 0.05126 0.05144 4.26414 R11 2.06476 -0.00003 0.00000 0.00131 0.00142 2.06618 R12 5.18088 -0.00007 0.00000 -0.13635 -0.13740 5.04347 R13 4.09415 -0.00001 0.00000 -0.02824 -0.02796 4.06619 R14 4.24760 -0.00002 0.00000 -0.11303 -0.11221 4.13539 R15 2.12801 0.00000 0.00000 0.00042 0.00042 2.12843 R16 2.12109 -0.00005 0.00000 -0.00127 -0.00114 2.11996 R17 2.87932 -0.00057 0.00000 -0.00350 -0.00320 2.87612 R18 2.81656 -0.00001 0.00000 -0.00178 -0.00188 2.81468 R19 2.12090 -0.00018 0.00000 -0.00106 -0.00080 2.12010 R20 2.12843 -0.00002 0.00000 -0.00117 -0.00117 2.12725 R21 2.81655 -0.00018 0.00000 0.00153 0.00125 2.81780 R22 2.08282 0.00002 0.00000 0.00156 0.00156 2.08438 R23 2.63263 -0.00026 0.00000 0.00154 0.00163 2.63425 R24 2.08373 -0.00020 0.00000 -0.00136 -0.00136 2.08237 R25 2.63269 -0.00032 0.00000 0.00128 0.00138 2.63407 R26 2.07993 0.00001 0.00000 -0.00010 -0.00010 2.07983 R27 2.64019 0.00015 0.00000 -0.00153 -0.00133 2.63886 R28 2.07994 0.00001 0.00000 -0.00006 -0.00006 2.07987 A1 1.88426 -0.00015 0.00000 -0.00031 -0.00037 1.88389 A2 2.02766 0.00018 0.00000 0.00272 0.00275 2.03041 A3 1.90351 -0.00013 0.00000 -0.00202 -0.00210 1.90142 A4 2.35200 -0.00005 0.00000 -0.00071 -0.00068 2.35132 A5 2.02802 0.00015 0.00000 0.00152 0.00155 2.02957 A6 1.90323 -0.00010 0.00000 -0.00064 -0.00075 1.90248 A7 2.35187 -0.00005 0.00000 -0.00077 -0.00074 2.35113 A8 2.10079 -0.00006 0.00000 0.00514 0.00533 2.10612 A9 1.86679 0.00016 0.00000 0.00220 0.00232 1.86911 A10 1.74836 -0.00007 0.00000 -0.01126 -0.01115 1.73721 A11 2.20203 -0.00006 0.00000 -0.00195 -0.00229 2.19974 A12 1.55107 -0.00009 0.00000 -0.00732 -0.00727 1.54380 A13 1.87596 0.00007 0.00000 0.00789 0.00773 1.88369 A14 1.81254 0.00009 0.00000 0.02797 0.02707 1.83961 A15 1.86691 0.00022 0.00000 0.00091 0.00098 1.86789 A16 2.10830 -0.00018 0.00000 -0.01186 -0.01150 2.09680 A17 2.53346 -0.00017 0.00000 0.03898 0.03931 2.57277 A18 1.73663 -0.00006 0.00000 0.01547 0.01555 1.75218 A19 2.20028 -0.00003 0.00000 0.00551 0.00507 2.20535 A20 1.74381 -0.00001 0.00000 -0.02687 -0.02747 1.71633 A21 1.87876 0.00003 0.00000 -0.00557 -0.00563 1.87313 A22 1.54817 -0.00004 0.00000 0.00109 0.00110 1.54926 A23 0.87954 -0.00006 0.00000 0.02065 0.02071 0.90025 A24 1.85794 -0.00001 0.00000 -0.00235 -0.00249 1.85545 A25 1.90291 0.00004 0.00000 0.00159 0.00150 1.90441 A26 1.87539 0.00004 0.00000 0.00052 0.00101 1.87640 A27 1.91864 -0.00005 0.00000 0.00156 0.00244 1.92108 A28 1.92174 0.00000 0.00000 -0.00003 -0.00035 1.92139 A29 1.98249 -0.00001 0.00000 -0.00138 -0.00217 1.98032 A30 1.75364 -0.00003 0.00000 -0.03551 -0.03603 1.71761 A31 1.92001 -0.00011 0.00000 -0.00142 -0.00034 1.91967 A32 1.90210 0.00005 0.00000 0.00333 0.00322 1.90531 A33 1.98188 0.00004 0.00000 -0.00028 -0.00119 1.98069 A34 1.85765 0.00001 0.00000 0.00008 -0.00022 1.85743 A35 1.92355 0.00002 0.00000 -0.00669 -0.00710 1.91645 A36 1.87382 0.00000 0.00000 0.00534 0.00596 1.87978 A37 1.35733 0.00004 0.00000 0.03809 0.03808 1.39541 A38 1.73201 0.00003 0.00000 0.04252 0.04191 1.77392 A39 1.65715 0.00005 0.00000 -0.01041 -0.01095 1.64619 A40 1.70816 0.00002 0.00000 0.00714 0.00730 1.71546 A41 1.68838 -0.00005 0.00000 0.00551 0.00569 1.69407 A42 2.03291 -0.00013 0.00000 -0.01174 -0.01173 2.02118 A43 2.09011 0.00009 0.00000 0.00858 0.00863 2.09873 A44 2.09347 0.00004 0.00000 0.00220 0.00220 2.09567 A45 1.65325 0.00004 0.00000 0.00994 0.00942 1.66267 A46 1.71094 0.00003 0.00000 -0.00245 -0.00236 1.70858 A47 1.68839 -0.00005 0.00000 0.00080 0.00110 1.68949 A48 2.02871 -0.00004 0.00000 0.00075 0.00093 2.02964 A49 2.09460 0.00006 0.00000 -0.00542 -0.00561 2.08898 A50 2.09360 -0.00002 0.00000 0.00147 0.00151 2.09511 A51 2.10671 0.00003 0.00000 0.00111 0.00119 2.10790 A52 2.06395 -0.00008 0.00000 -0.00313 -0.00334 2.06060 A53 2.09968 0.00006 0.00000 0.00249 0.00262 2.10230 A54 2.06369 -0.00011 0.00000 -0.00109 -0.00131 2.06237 A55 2.10705 0.00006 0.00000 -0.00042 -0.00030 2.10675 A56 2.09984 0.00005 0.00000 0.00116 0.00128 2.10112 D1 3.12466 -0.00006 0.00000 0.00675 0.00670 3.13136 D2 -0.01160 0.00001 0.00000 0.00947 0.00947 -0.00213 D3 -3.11878 -0.00004 0.00000 -0.01929 -0.01933 -3.13811 D4 0.01244 -0.00002 0.00000 -0.01082 -0.01080 0.00164 D5 0.00626 0.00000 0.00000 -0.00440 -0.00444 0.00183 D6 2.69317 0.00004 0.00000 -0.01296 -0.01295 2.68023 D7 -2.41753 -0.00017 0.00000 -0.01528 -0.01543 -2.43297 D8 -1.94610 -0.00008 0.00000 -0.00474 -0.00481 -1.95091 D9 -3.12860 0.00009 0.00000 -0.00097 -0.00095 -3.12955 D10 -0.44169 0.00012 0.00000 -0.00953 -0.00946 -0.45115 D11 0.73079 -0.00008 0.00000 -0.01185 -0.01195 0.71884 D12 1.20222 0.00001 0.00000 -0.00131 -0.00133 1.20090 D13 -2.68494 -0.00005 0.00000 -0.00140 -0.00145 -2.68639 D14 -0.00852 0.00002 0.00000 0.00806 0.00803 -0.00049 D15 1.94544 0.00012 0.00000 0.01286 0.01272 1.95816 D16 0.44353 -0.00001 0.00000 0.00933 0.00934 0.45288 D17 3.11996 0.00005 0.00000 0.01878 0.01881 3.13877 D18 -1.20927 0.00015 0.00000 0.02359 0.02350 -1.18577 D19 -2.45225 0.00014 0.00000 0.04654 0.04673 -2.40552 D20 1.24969 0.00001 0.00000 0.03341 0.03345 1.28315 D21 -0.68703 0.00000 0.00000 0.02960 0.02988 -0.65715 D22 0.00133 -0.00001 0.00000 -0.00216 -0.00212 -0.00079 D23 -2.65471 -0.00001 0.00000 0.01291 0.01276 -2.64195 D24 2.75153 -0.00003 0.00000 0.02802 0.02793 2.77946 D25 1.85399 0.00003 0.00000 0.01336 0.01348 1.86747 D26 2.64293 0.00006 0.00000 0.01055 0.01074 2.65367 D27 -0.01310 0.00007 0.00000 0.02563 0.02562 0.01252 D28 -0.89005 0.00004 0.00000 0.04073 0.04079 -0.84926 D29 -1.78760 0.00010 0.00000 0.02607 0.02635 -1.76125 D30 -1.86334 -0.00003 0.00000 0.00633 0.00627 -1.85707 D31 1.76381 -0.00003 0.00000 0.02141 0.02115 1.78496 D32 0.88686 -0.00005 0.00000 0.03651 0.03632 0.92318 D33 -0.01069 0.00001 0.00000 0.02185 0.02188 0.01119 D34 -3.04597 -0.00012 0.00000 -0.01435 -0.01417 -3.06014 D35 1.18883 -0.00009 0.00000 -0.01672 -0.01663 1.17220 D36 -0.93401 -0.00006 0.00000 -0.01788 -0.01792 -0.95193 D37 1.13104 -0.00003 0.00000 -0.01721 -0.01738 1.11366 D38 -0.91734 0.00000 0.00000 -0.01957 -0.01984 -0.93718 D39 -3.04018 0.00003 0.00000 -0.02074 -0.02113 -3.06131 D40 -1.09915 0.00005 0.00000 -0.01404 -0.01380 -1.11295 D41 3.13566 0.00009 0.00000 -0.01641 -0.01626 3.11940 D42 1.01281 0.00011 0.00000 -0.01758 -0.01755 0.99526 D43 0.37242 0.00001 0.00000 -0.06480 -0.06456 0.30786 D44 1.21752 0.00013 0.00000 -0.02335 -0.02319 1.19433 D45 -1.23135 -0.00009 0.00000 -0.03782 -0.03747 -1.26882 D46 0.59708 -0.00004 0.00000 -0.02407 -0.02395 0.57312 D47 3.05682 0.00020 0.00000 -0.00547 -0.00551 3.05132 D48 -1.17336 0.00007 0.00000 -0.01837 -0.01852 -1.19188 D49 0.94872 0.00011 0.00000 -0.01320 -0.01319 0.93553 D50 1.11379 -0.00003 0.00000 -0.01106 -0.01116 1.10263 D51 -3.11640 -0.00015 0.00000 -0.02396 -0.02417 -3.14057 D52 -0.99432 -0.00012 0.00000 -0.01880 -0.01884 -1.01316 D53 -1.11402 0.00000 0.00000 -0.01618 -0.01579 -1.12981 D54 0.93898 -0.00012 0.00000 -0.02907 -0.02880 0.91018 D55 3.06106 -0.00008 0.00000 -0.02391 -0.02347 3.03759 D56 -0.42828 0.00003 0.00000 0.01328 0.01362 -0.41466 D57 1.62472 -0.00009 0.00000 0.00038 0.00060 1.62532 D58 -2.53638 -0.00006 0.00000 0.00554 0.00593 -2.53045 D59 2.60186 0.00003 0.00000 0.04859 0.04798 2.64984 D60 -1.62272 0.00005 0.00000 0.04997 0.04963 -1.57309 D61 0.57422 0.00000 0.00000 0.04929 0.04834 0.62256 D62 2.00529 -0.00002 0.00000 0.08408 0.08427 2.08956 D63 -0.02522 0.00001 0.00000 0.08287 0.08287 0.05765 D64 -2.11292 -0.00005 0.00000 0.07397 0.07383 -2.03910 D65 -0.02526 0.00001 0.00000 0.08512 0.08503 0.05977 D66 -2.05576 0.00003 0.00000 0.08391 0.08363 -1.97214 D67 2.13972 -0.00003 0.00000 0.07501 0.07458 2.21430 D68 -2.18724 0.00005 0.00000 0.08497 0.08519 -2.10205 D69 2.06544 0.00008 0.00000 0.08376 0.08379 2.14924 D70 -0.02226 0.00002 0.00000 0.07486 0.07475 0.05248 D71 -2.96653 -0.00003 0.00000 -0.05313 -0.05320 -3.01974 D72 -1.19745 0.00002 0.00000 -0.05059 -0.05079 -1.24823 D73 1.56112 0.00000 0.00000 -0.05902 -0.05904 1.50208 D74 -0.94986 -0.00003 0.00000 -0.05564 -0.05578 -1.00564 D75 0.81922 0.00002 0.00000 -0.05311 -0.05336 0.76586 D76 -2.70540 0.00000 0.00000 -0.06153 -0.06161 -2.76701 D77 1.21043 -0.00010 0.00000 -0.05463 -0.05443 1.15600 D78 2.97952 -0.00006 0.00000 -0.05209 -0.05201 2.92751 D79 -0.54510 -0.00007 0.00000 -0.06052 -0.06026 -0.60536 D80 1.46292 0.00001 0.00000 0.01934 0.01898 1.48191 D81 1.58935 0.00003 0.00000 0.04860 0.04910 1.63845 D82 -2.76206 0.00002 0.00000 0.02259 0.02250 -2.73956 D83 -2.63564 0.00004 0.00000 0.05185 0.05261 -2.58303 D84 -0.73551 0.00003 0.00000 0.02553 0.02580 -0.70971 D85 -0.60909 0.00005 0.00000 0.05479 0.05591 -0.55317 D86 -1.17873 0.00006 0.00000 -0.05336 -0.05343 -1.23216 D87 -2.94748 0.00003 0.00000 -0.05378 -0.05388 -3.00137 D88 0.57826 0.00005 0.00000 -0.05148 -0.05172 0.52654 D89 0.98432 -0.00004 0.00000 -0.06062 -0.06019 0.92413 D90 -0.78443 -0.00007 0.00000 -0.06103 -0.06064 -0.84508 D91 2.74131 -0.00006 0.00000 -0.05873 -0.05848 2.68283 D92 3.00072 -0.00002 0.00000 -0.06105 -0.06086 2.93985 D93 1.23197 -0.00005 0.00000 -0.06146 -0.06132 1.17065 D94 -1.52548 -0.00004 0.00000 -0.05916 -0.05916 -1.58463 D95 1.14959 0.00002 0.00000 -0.00376 -0.00392 1.14567 D96 -1.82258 0.00002 0.00000 -0.00154 -0.00182 -1.82440 D97 -0.58956 -0.00003 0.00000 0.00327 0.00363 -0.58593 D98 2.72145 -0.00003 0.00000 0.00550 0.00572 2.72718 D99 2.94958 0.00002 0.00000 0.00865 0.00886 2.95843 D100 -0.02260 0.00002 0.00000 0.01088 0.01095 -0.01165 D101 1.82013 0.00001 0.00000 0.00443 0.00462 1.82474 D102 -1.15043 0.00000 0.00000 0.00115 0.00123 -1.14920 D103 -2.72750 0.00003 0.00000 0.01542 0.01510 -2.71240 D104 0.58512 0.00002 0.00000 0.01214 0.01172 0.59685 D105 0.01681 0.00001 0.00000 0.00645 0.00634 0.02315 D106 -2.95375 0.00000 0.00000 0.00316 0.00295 -2.95079 D107 -0.00471 0.00000 0.00000 0.01591 0.01583 0.01112 D108 2.96819 0.00000 0.00000 0.01354 0.01358 2.98177 D109 -2.97598 0.00000 0.00000 0.01278 0.01260 -2.96338 D110 -0.00308 -0.00001 0.00000 0.01041 0.01036 0.00727 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.139701 0.001800 NO RMS Displacement 0.026611 0.001200 NO Predicted change in Energy=-5.794326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.616960 0.583021 -3.388147 2 6 0 -9.926385 0.075377 -3.512870 3 8 0 -10.036200 -1.140015 -3.533532 4 6 0 -8.694274 1.989843 -3.396785 5 8 0 -7.635706 2.590042 -3.299955 6 6 0 -10.120863 2.396379 -3.531200 7 1 0 -10.386722 3.360505 -3.972264 8 6 0 -10.881577 1.216805 -3.602172 9 1 0 -11.838740 1.092736 -4.115897 10 6 0 -11.883297 3.525490 -1.775931 11 1 0 -12.243872 4.118092 -0.888576 12 1 0 -12.043415 4.176332 -2.675530 13 6 0 -12.712022 2.254629 -1.896556 14 1 0 -13.242161 2.234866 -2.885112 15 1 0 -13.513192 2.259409 -1.105804 16 6 0 -11.914148 1.006522 -1.726129 17 1 0 -12.445100 0.064042 -1.941628 18 6 0 -10.428905 3.268962 -1.582447 19 1 0 -9.760514 4.137383 -1.698094 20 6 0 -10.015512 2.164245 -0.839726 21 1 0 -9.032469 2.154252 -0.344905 22 6 0 -10.785015 1.001012 -0.908676 23 1 0 -10.418675 0.063915 -0.462568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409912 0.000000 3 O 2.237014 1.220517 0.000000 4 C 1.408971 2.279639 3.408148 0.000000 5 O 2.235793 3.408238 4.441875 1.220730 0.000000 6 C 2.360181 2.329208 3.537408 1.489462 2.503395 7 H 3.344797 3.348883 4.535419 2.252615 2.934911 8 C 2.361351 1.491048 2.504790 2.328963 3.537343 9 H 3.342049 2.248501 2.928049 3.348073 4.535767 10 C 4.682555 4.330097 5.316753 3.892974 4.608659 11 H 5.647927 5.348010 6.286278 4.839443 5.420783 12 H 5.016004 4.690499 5.747053 4.064196 4.725899 13 C 4.667831 3.888622 4.622047 4.296871 5.277406 14 H 4.937015 4.006475 4.699836 4.583135 5.632990 15 H 5.656187 4.840366 5.435018 5.342587 6.282393 16 C 3.716599 2.830314 3.376539 3.758404 4.825923 17 H 4.125096 2.968645 3.128372 4.460369 5.599643 18 C 3.709175 3.765375 4.837358 2.817253 3.348541 19 H 4.098473 4.452058 5.594261 2.938426 3.078154 20 C 3.309180 3.393673 4.263232 2.883511 3.449277 21 H 3.450034 3.893175 4.693294 3.074959 3.297451 22 C 3.320084 2.894110 3.469090 3.397009 4.261618 23 H 3.474862 3.089793 3.320626 3.910548 4.709247 6 7 8 9 10 6 C 0.000000 7 H 1.093049 0.000000 8 C 1.405389 2.230987 0.000000 9 H 2.234380 2.696621 1.093373 0.000000 10 C 2.731672 2.662862 3.109441 3.375754 0.000000 11 H 3.801963 3.678597 4.199634 4.442129 1.126318 12 H 2.756194 2.256485 3.311697 3.409562 1.121834 13 C 3.066962 3.307347 2.708641 2.652940 1.521979 14 H 3.191553 3.256147 2.668891 2.188352 2.177729 15 H 4.172433 4.382217 3.774159 3.636698 2.169928 16 C 2.899285 3.594355 2.151734 2.392511 2.519649 17 H 3.656311 4.384869 2.555557 2.480590 3.510655 18 C 2.157297 2.391942 2.914714 3.625185 1.489463 19 H 2.553669 2.483451 3.662250 4.408477 2.210583 20 C 2.703520 3.373667 3.046116 3.899434 2.493609 21 H 3.375752 4.055463 3.861062 4.818957 3.472081 22 C 3.043975 3.887341 2.703852 3.377131 2.886406 23 H 3.865952 4.815236 3.376470 4.052390 3.981524 11 12 13 14 15 11 H 0.000000 12 H 1.799106 0.000000 13 C 2.169719 2.178710 0.000000 14 H 2.920493 2.291333 1.121910 0.000000 15 H 2.261209 2.880778 1.125693 1.799999 0.000000 16 C 3.239148 3.311460 1.491114 2.148415 2.124022 17 H 4.193415 4.196533 2.207250 2.497588 2.580515 18 C 2.120515 2.150533 2.517967 3.268134 3.280124 19 H 2.612041 2.483654 3.506501 4.141310 4.237946 20 C 2.964033 3.395742 2.897624 3.820976 3.509077 21 H 3.803335 4.311197 3.994597 4.917383 4.546087 22 C 3.441636 3.845517 2.502162 3.386187 3.010875 23 H 4.466450 4.944588 3.480659 4.307414 3.848374 16 17 18 19 20 16 C 0.000000 17 H 1.103004 0.000000 18 C 2.710209 3.803363 0.000000 19 H 3.800160 4.884508 1.101941 0.000000 20 C 2.393920 3.395282 1.393890 2.166817 0.000000 21 H 3.395459 4.308661 2.173504 2.508780 1.100601 22 C 1.393988 2.168129 2.392568 3.392581 1.396424 23 H 2.172909 2.508788 3.395079 4.307301 2.171675 21 22 23 21 H 0.000000 22 C 2.172377 0.000000 23 H 2.510961 1.100621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.157268 -0.020634 0.210514 2 6 0 -1.478599 1.130510 -0.239075 3 8 0 -1.971164 2.204085 0.068300 4 6 0 -1.450654 -1.148928 -0.250840 5 8 0 -1.913091 -2.237380 0.051823 6 6 0 -0.264977 -0.693855 -1.029027 7 1 0 0.168642 -1.328114 -1.806489 8 6 0 -0.280766 0.711428 -1.021884 9 1 0 0.127038 1.368162 -1.795099 10 6 0 2.413860 -0.748818 -0.497195 11 1 0 3.383579 -1.087321 -0.034971 12 1 0 2.403065 -1.157829 -1.541756 13 6 0 2.382436 0.772447 -0.531615 14 1 0 2.292843 1.130318 -1.591135 15 1 0 3.360635 1.171206 -0.142637 16 6 0 1.291094 1.363111 0.295130 17 1 0 1.145011 2.451406 0.190761 18 6 0 1.305525 -1.347057 0.297917 19 1 0 1.155883 -2.433088 0.186477 20 6 0 0.841758 -0.692066 1.437581 21 1 0 0.343366 -1.250516 2.244465 22 6 0 0.841067 0.704358 1.438249 23 1 0 0.347657 1.260435 2.249847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579289 0.8609414 0.6526567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8726310906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000202 0.000239 -0.006128 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514223071073E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9989 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 8 -0.000811851 -0.000328973 0.000151230 2 6 0.000272844 0.000836727 -0.000316111 3 8 0.000311123 0.000443326 0.000012283 4 6 0.000061579 0.000104876 0.000011323 5 8 -0.000160793 -0.000305109 -0.000335034 6 6 0.002136173 0.004443065 0.000988330 7 1 0.000292162 -0.000006369 -0.000480293 8 6 -0.002032085 -0.005160020 0.000662472 9 1 0.000245912 0.000160102 -0.000455399 10 6 -0.000583729 0.000667287 -0.000033023 11 1 0.000123625 -0.000066329 0.000113448 12 1 -0.000116263 -0.000040592 -0.000515173 13 6 -0.000073744 -0.000291059 0.000775675 14 1 -0.000637164 0.000308273 -0.000279966 15 1 0.000079819 0.000007628 0.000210708 16 6 -0.000760671 -0.000406894 -0.001029832 17 1 0.000557666 -0.000078111 0.000247622 18 6 0.000760071 0.000067891 -0.000658517 19 1 0.000305857 0.000257063 0.000224821 20 6 -0.000121582 -0.000832975 0.000415683 21 1 -0.000059430 -0.000018495 0.000002176 22 6 0.000308605 0.000215035 0.000238932 23 1 -0.000098123 0.000023651 0.000048646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160020 RMS 0.000979624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569118 RMS 0.000349465 Search for a saddle point. Step number 31 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 11 19 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07205 0.00078 0.00116 0.00444 0.00519 Eigenvalues --- 0.00773 0.00883 0.01056 0.01118 0.01286 Eigenvalues --- 0.01533 0.01693 0.01974 0.02119 0.02302 Eigenvalues --- 0.02407 0.02533 0.02779 0.02813 0.02934 Eigenvalues --- 0.02983 0.03221 0.03253 0.03444 0.03716 Eigenvalues --- 0.04163 0.04690 0.05206 0.05480 0.05782 Eigenvalues --- 0.07463 0.08388 0.08853 0.10481 0.10653 Eigenvalues --- 0.10727 0.12312 0.14727 0.15296 0.17857 Eigenvalues --- 0.26531 0.27952 0.28501 0.28515 0.31159 Eigenvalues --- 0.31851 0.32793 0.34329 0.36307 0.37270 Eigenvalues --- 0.38201 0.39702 0.41488 0.41917 0.43145 Eigenvalues --- 0.43761 0.46113 0.50567 0.55517 0.67250 Eigenvalues --- 0.76390 1.00481 1.09765 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.56199 -0.52226 0.22723 -0.12459 -0.12198 D88 D103 D91 D104 D76 1 0.12009 0.11663 0.10801 0.10789 -0.10536 RFO step: Lambda0=4.233481835D-05 Lambda=-2.03933435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448734 RMS(Int)= 0.00023759 Iteration 2 RMS(Cart)= 0.00022024 RMS(Int)= 0.00010522 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66435 -0.00049 0.00000 -0.00234 -0.00231 2.66204 R2 2.66257 0.00020 0.00000 0.00046 0.00048 2.66305 R3 2.30644 -0.00047 0.00000 0.00017 0.00017 2.30661 R4 2.81767 -0.00085 0.00000 -0.00524 -0.00524 2.81243 R5 2.30684 -0.00032 0.00000 -0.00020 -0.00020 2.30664 R6 2.81468 -0.00031 0.00000 -0.00302 -0.00303 2.81165 R7 2.06556 0.00006 0.00000 -0.00021 -0.00031 2.06526 R8 2.65580 0.00357 0.00000 0.00660 0.00641 2.66221 R9 4.07670 -0.00039 0.00000 0.01640 0.01644 4.09314 R10 4.26414 0.00016 0.00000 -0.05526 -0.05525 4.20889 R11 2.06618 0.00003 0.00000 -0.00041 -0.00044 2.06574 R12 5.04347 0.00019 0.00000 0.09628 0.09600 5.13948 R13 4.06619 -0.00024 0.00000 0.01157 0.01170 4.07789 R14 4.13539 0.00020 0.00000 0.09026 0.09046 4.22584 R15 2.12843 0.00001 0.00000 -0.00012 -0.00012 2.12831 R16 2.11996 0.00042 0.00000 0.00079 0.00084 2.12080 R17 2.87612 0.00106 0.00000 0.00140 0.00153 2.87765 R18 2.81468 0.00073 0.00000 0.00101 0.00098 2.81565 R19 2.12010 0.00055 0.00000 0.00031 0.00041 2.12051 R20 2.12725 0.00009 0.00000 0.00093 0.00093 2.12818 R21 2.81780 0.00030 0.00000 -0.00114 -0.00120 2.81660 R22 2.08438 -0.00025 0.00000 -0.00128 -0.00128 2.08309 R23 2.63425 0.00038 0.00000 -0.00161 -0.00161 2.63265 R24 2.08237 0.00036 0.00000 0.00024 0.00024 2.08260 R25 2.63407 0.00081 0.00000 -0.00168 -0.00166 2.63241 R26 2.07983 -0.00005 0.00000 0.00009 0.00009 2.07992 R27 2.63886 0.00001 0.00000 0.00150 0.00152 2.64038 R28 2.07987 -0.00003 0.00000 0.00002 0.00002 2.07990 A1 1.88389 0.00080 0.00000 0.00054 0.00053 1.88441 A2 2.03041 -0.00041 0.00000 -0.00180 -0.00178 2.02863 A3 1.90142 0.00020 0.00000 0.00118 0.00114 1.90255 A4 2.35132 0.00021 0.00000 0.00062 0.00064 2.35196 A5 2.02957 -0.00011 0.00000 -0.00148 -0.00146 2.02811 A6 1.90248 -0.00017 0.00000 0.00006 0.00001 1.90249 A7 2.35113 0.00028 0.00000 0.00141 0.00143 2.35256 A8 2.10612 0.00025 0.00000 0.00188 0.00198 2.10811 A9 1.86911 -0.00045 0.00000 -0.00141 -0.00136 1.86775 A10 1.73721 0.00027 0.00000 0.00415 0.00415 1.74135 A11 2.19974 0.00009 0.00000 0.00067 0.00050 2.20025 A12 1.54380 0.00028 0.00000 0.00000 0.00003 1.54383 A13 1.88369 -0.00027 0.00000 -0.00588 -0.00590 1.87779 A14 1.83961 -0.00017 0.00000 -0.00227 -0.00251 1.83710 A15 1.86789 -0.00037 0.00000 -0.00038 -0.00036 1.86752 A16 2.09680 0.00026 0.00000 0.00529 0.00544 2.10224 A17 2.57277 0.00052 0.00000 -0.01359 -0.01356 2.55920 A18 1.75218 0.00034 0.00000 -0.00092 -0.00092 1.75126 A19 2.20535 -0.00001 0.00000 -0.00475 -0.00491 2.20044 A20 1.71633 -0.00011 0.00000 0.00806 0.00795 1.72428 A21 1.87313 -0.00016 0.00000 0.00426 0.00426 1.87738 A22 1.54926 0.00012 0.00000 -0.00299 -0.00298 1.54629 A23 0.90025 0.00010 0.00000 -0.01416 -0.01417 0.88608 A24 1.85545 0.00011 0.00000 0.00267 0.00257 1.85803 A25 1.90441 -0.00019 0.00000 -0.00195 -0.00195 1.90245 A26 1.87640 -0.00003 0.00000 -0.00173 -0.00157 1.87483 A27 1.92108 0.00026 0.00000 -0.00104 -0.00072 1.92036 A28 1.92139 -0.00016 0.00000 0.00053 0.00047 1.92186 A29 1.98032 0.00002 0.00000 0.00157 0.00125 1.98156 A30 1.71761 0.00008 0.00000 0.02309 0.02306 1.74066 A31 1.91967 0.00013 0.00000 -0.00168 -0.00130 1.91837 A32 1.90531 -0.00014 0.00000 -0.00160 -0.00164 1.90368 A33 1.98069 0.00009 0.00000 0.00255 0.00218 1.98287 A34 1.85743 0.00004 0.00000 0.00024 0.00011 1.85754 A35 1.91645 -0.00014 0.00000 0.00510 0.00500 1.92145 A36 1.87978 0.00002 0.00000 -0.00486 -0.00462 1.87516 A37 1.39541 -0.00008 0.00000 -0.02530 -0.02531 1.37010 A38 1.77392 -0.00008 0.00000 -0.02936 -0.02941 1.74450 A39 1.64619 0.00007 0.00000 0.01208 0.01192 1.65811 A40 1.71546 -0.00006 0.00000 -0.00536 -0.00534 1.71013 A41 1.69407 0.00010 0.00000 -0.00571 -0.00567 1.68840 A42 2.02118 0.00032 0.00000 0.00880 0.00883 2.03001 A43 2.09873 -0.00023 0.00000 -0.00637 -0.00636 2.09238 A44 2.09567 -0.00013 0.00000 -0.00266 -0.00269 2.09298 A45 1.66267 -0.00003 0.00000 -0.00869 -0.00880 1.65387 A46 1.70858 -0.00008 0.00000 0.00020 0.00025 1.70883 A47 1.68949 0.00020 0.00000 -0.00079 -0.00071 1.68878 A48 2.02964 0.00023 0.00000 0.00171 0.00177 2.03141 A49 2.08898 -0.00037 0.00000 0.00319 0.00310 2.09208 A50 2.09511 0.00011 0.00000 -0.00127 -0.00127 2.09384 A51 2.10790 -0.00007 0.00000 -0.00085 -0.00083 2.10707 A52 2.06060 0.00019 0.00000 0.00306 0.00299 2.06360 A53 2.10230 -0.00011 0.00000 -0.00246 -0.00241 2.09989 A54 2.06237 0.00032 0.00000 0.00079 0.00071 2.06308 A55 2.10675 -0.00019 0.00000 0.00039 0.00043 2.10718 A56 2.10112 -0.00011 0.00000 -0.00106 -0.00102 2.10010 D1 3.13136 0.00000 0.00000 -0.00815 -0.00818 3.12318 D2 -0.00213 -0.00005 0.00000 -0.00789 -0.00790 -0.01004 D3 -3.13811 0.00012 0.00000 0.01275 0.01276 -3.12535 D4 0.00164 0.00002 0.00000 0.00834 0.00835 0.00999 D5 0.00183 0.00006 0.00000 0.00439 0.00439 0.00622 D6 2.68023 -0.00019 0.00000 0.00308 0.00304 2.68326 D7 -2.43297 0.00020 0.00000 0.01290 0.01286 -2.42011 D8 -1.95091 0.00021 0.00000 0.00022 0.00022 -1.95069 D9 -3.12955 0.00000 0.00000 0.00473 0.00475 -3.12480 D10 -0.45115 -0.00025 0.00000 0.00342 0.00340 -0.44775 D11 0.71884 0.00014 0.00000 0.01325 0.01322 0.73206 D12 1.20090 0.00015 0.00000 0.00057 0.00058 1.20148 D13 -2.68639 0.00023 0.00000 -0.00788 -0.00784 -2.69422 D14 -0.00049 0.00001 0.00000 -0.00560 -0.00561 -0.00610 D15 1.95816 -0.00031 0.00000 -0.01078 -0.01081 1.94735 D16 0.45288 0.00011 0.00000 -0.01346 -0.01341 0.43946 D17 3.13877 -0.00010 0.00000 -0.01118 -0.01119 3.12759 D18 -1.18577 -0.00043 0.00000 -0.01636 -0.01638 -1.20215 D19 -2.40552 -0.00062 0.00000 -0.01638 -0.01638 -2.42189 D20 1.28315 -0.00024 0.00000 -0.01865 -0.01867 1.26448 D21 -0.65715 -0.00013 0.00000 -0.01139 -0.01137 -0.66852 D22 -0.00079 -0.00004 0.00000 0.00071 0.00072 -0.00007 D23 -2.64195 0.00014 0.00000 -0.00145 -0.00149 -2.64344 D24 2.77946 0.00021 0.00000 -0.01154 -0.01157 2.76789 D25 1.86747 0.00012 0.00000 0.00129 0.00131 1.86878 D26 2.65367 -0.00023 0.00000 0.00351 0.00356 2.65723 D27 0.01252 -0.00004 0.00000 0.00135 0.00134 0.01386 D28 -0.84926 0.00002 0.00000 -0.00874 -0.00873 -0.85800 D29 -1.76125 -0.00007 0.00000 0.00409 0.00414 -1.75711 D30 -1.85707 -0.00004 0.00000 -0.00093 -0.00093 -1.85800 D31 1.78496 0.00015 0.00000 -0.00309 -0.00315 1.78181 D32 0.92318 0.00021 0.00000 -0.01318 -0.01323 0.90995 D33 0.01119 0.00012 0.00000 -0.00036 -0.00035 0.01084 D34 -3.06014 0.00041 0.00000 -0.00098 -0.00091 -3.06105 D35 1.17220 0.00019 0.00000 -0.00100 -0.00098 1.17122 D36 -0.95193 0.00006 0.00000 0.00045 0.00045 -0.95148 D37 1.11366 0.00008 0.00000 -0.00318 -0.00322 1.11044 D38 -0.93718 -0.00013 0.00000 -0.00320 -0.00329 -0.94047 D39 -3.06131 -0.00027 0.00000 -0.00174 -0.00186 -3.06317 D40 -1.11295 -0.00006 0.00000 -0.00263 -0.00252 -1.11547 D41 3.11940 -0.00028 0.00000 -0.00264 -0.00259 3.11681 D42 0.99526 -0.00041 0.00000 -0.00119 -0.00116 0.99410 D43 0.30786 -0.00005 0.00000 0.02705 0.02720 0.33505 D44 1.19433 -0.00004 0.00000 0.00435 0.00442 1.19875 D45 -1.26882 0.00017 0.00000 0.01344 0.01349 -1.25533 D46 0.57312 0.00005 0.00000 0.01353 0.01361 0.58673 D47 3.05132 -0.00039 0.00000 -0.00512 -0.00518 3.04613 D48 -1.19188 -0.00006 0.00000 0.00547 0.00539 -1.18649 D49 0.93553 -0.00019 0.00000 0.00001 -0.00001 0.93552 D50 1.10263 -0.00007 0.00000 -0.00569 -0.00578 1.09685 D51 -3.14057 0.00026 0.00000 0.00489 0.00480 -3.13577 D52 -1.01316 0.00013 0.00000 -0.00056 -0.00060 -1.01376 D53 -1.12981 -0.00008 0.00000 -0.00040 -0.00031 -1.13011 D54 0.91018 0.00025 0.00000 0.01019 0.01027 0.92045 D55 3.03759 0.00013 0.00000 0.00474 0.00487 3.04246 D56 -0.41466 -0.00010 0.00000 -0.00790 -0.00781 -0.42247 D57 1.62532 0.00024 0.00000 0.00269 0.00277 1.62809 D58 -2.53045 0.00011 0.00000 -0.00277 -0.00263 -2.53308 D59 2.64984 -0.00020 0.00000 -0.02059 -0.02081 2.62903 D60 -1.57309 -0.00023 0.00000 -0.02193 -0.02205 -1.59514 D61 0.62256 -0.00013 0.00000 -0.02029 -0.02062 0.60193 D62 2.08956 0.00009 0.00000 -0.05129 -0.05125 2.03831 D63 0.05765 0.00004 0.00000 -0.04971 -0.04971 0.00795 D64 -2.03910 0.00006 0.00000 -0.04406 -0.04410 -2.08320 D65 0.05977 -0.00007 0.00000 -0.05279 -0.05282 0.00695 D66 -1.97214 -0.00012 0.00000 -0.05121 -0.05127 -2.02341 D67 2.21430 -0.00010 0.00000 -0.04556 -0.04567 2.16863 D68 -2.10205 -0.00007 0.00000 -0.05384 -0.05380 -2.15584 D69 2.14924 -0.00012 0.00000 -0.05225 -0.05225 2.09698 D70 0.05248 -0.00010 0.00000 -0.04661 -0.04665 0.00583 D71 -3.01974 0.00010 0.00000 0.02995 0.02989 -2.98985 D72 -1.24823 0.00003 0.00000 0.02597 0.02590 -1.22234 D73 1.50208 -0.00004 0.00000 0.03542 0.03538 1.53746 D74 -1.00564 0.00012 0.00000 0.03243 0.03231 -0.97333 D75 0.76586 0.00005 0.00000 0.02846 0.02832 0.79419 D76 -2.76701 -0.00002 0.00000 0.03790 0.03781 -2.72920 D77 1.15600 0.00035 0.00000 0.03262 0.03265 1.18865 D78 2.92751 0.00028 0.00000 0.02864 0.02866 2.95616 D79 -0.60536 0.00021 0.00000 0.03809 0.03814 -0.56722 D80 1.48191 0.00015 0.00000 -0.00708 -0.00719 1.47471 D81 1.63845 0.00011 0.00000 -0.02171 -0.02147 1.61698 D82 -2.73956 0.00008 0.00000 -0.00972 -0.00976 -2.74932 D83 -2.58303 0.00003 0.00000 -0.02436 -0.02403 -2.60706 D84 -0.70971 0.00005 0.00000 -0.01274 -0.01260 -0.72232 D85 -0.55317 0.00001 0.00000 -0.02737 -0.02688 -0.58006 D86 -1.23216 -0.00009 0.00000 0.03291 0.03292 -1.19924 D87 -3.00137 -0.00011 0.00000 0.03126 0.03119 -2.97018 D88 0.52654 0.00003 0.00000 0.03236 0.03226 0.55880 D89 0.92413 0.00004 0.00000 0.03642 0.03664 0.96077 D90 -0.84508 0.00001 0.00000 0.03477 0.03490 -0.81017 D91 2.68283 0.00015 0.00000 0.03587 0.03597 2.71880 D92 2.93985 0.00002 0.00000 0.03671 0.03683 2.97669 D93 1.17065 0.00000 0.00000 0.03506 0.03510 1.20575 D94 -1.58463 0.00014 0.00000 0.03616 0.03617 -1.54846 D95 1.14567 0.00007 0.00000 0.00667 0.00665 1.15232 D96 -1.82440 -0.00002 0.00000 0.00601 0.00593 -1.81848 D97 -0.58593 -0.00002 0.00000 -0.00267 -0.00254 -0.58847 D98 2.72718 -0.00011 0.00000 -0.00333 -0.00326 2.72392 D99 2.95843 0.00002 0.00000 -0.00399 -0.00392 2.95451 D100 -0.01165 -0.00006 0.00000 -0.00465 -0.00464 -0.01628 D101 1.82474 -0.00001 0.00000 0.00003 0.00007 1.82481 D102 -1.14920 -0.00006 0.00000 0.00196 0.00195 -1.14725 D103 -2.71240 -0.00001 0.00000 -0.00992 -0.01001 -2.72241 D104 0.59685 -0.00006 0.00000 -0.00799 -0.00813 0.58872 D105 0.02315 -0.00006 0.00000 0.00060 0.00055 0.02369 D106 -2.95079 -0.00011 0.00000 0.00254 0.00243 -2.94837 D107 0.01112 -0.00005 0.00000 -0.00890 -0.00892 0.00220 D108 2.98177 0.00003 0.00000 -0.00808 -0.00805 2.97372 D109 -2.96338 -0.00010 0.00000 -0.00713 -0.00720 -2.97058 D110 0.00727 -0.00002 0.00000 -0.00631 -0.00633 0.00094 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.083495 0.001800 NO RMS Displacement 0.014485 0.001200 NO Predicted change in Energy=-8.827359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.614858 0.583583 -3.381420 2 6 0 -9.923484 0.079314 -3.514148 3 8 0 -10.033428 -1.136085 -3.538563 4 6 0 -8.687529 1.990843 -3.397354 5 8 0 -7.625746 2.586385 -3.308664 6 6 0 -10.111267 2.400966 -3.533344 7 1 0 -10.375850 3.366207 -3.972327 8 6 0 -10.875444 1.219657 -3.605496 9 1 0 -11.832404 1.102517 -4.120727 10 6 0 -11.884549 3.524439 -1.789660 11 1 0 -12.250344 4.141555 -0.921438 12 1 0 -12.035078 4.149308 -2.709654 13 6 0 -12.718040 2.253248 -1.880479 14 1 0 -13.282761 2.234917 -2.849976 15 1 0 -13.491154 2.260826 -1.061621 16 6 0 -11.919555 1.003803 -1.729359 17 1 0 -12.442632 0.059613 -1.953010 18 6 0 -10.432258 3.269616 -1.575295 19 1 0 -9.761562 4.137487 -1.682618 20 6 0 -10.024063 2.162022 -0.835634 21 1 0 -9.043797 2.150155 -0.335273 22 6 0 -10.790182 0.996168 -0.913709 23 1 0 -10.419738 0.057302 -0.474736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408690 0.000000 3 O 2.234792 1.220606 0.000000 4 C 1.409225 2.279291 3.407207 0.000000 5 O 2.234917 3.406938 4.439208 1.220622 0.000000 6 C 2.359069 2.329313 3.537911 1.487859 2.502534 7 H 3.345634 3.349363 4.536082 2.252255 2.934560 8 C 2.359036 1.488273 2.502597 2.329168 3.537880 9 H 3.341927 2.249191 2.930284 3.347034 4.534014 10 C 4.676881 4.323022 5.310913 3.893268 4.617870 11 H 5.650437 5.351469 6.294247 4.842456 5.431787 12 H 4.986338 4.655200 5.712186 4.042028 4.716328 13 C 4.677254 3.899283 4.630762 4.314486 5.299259 14 H 4.979825 4.046294 4.732438 4.634151 5.686453 15 H 5.654457 4.847902 5.443355 5.348211 6.289531 16 C 3.718456 2.832746 3.377841 3.768614 4.841030 17 H 4.119072 2.963721 3.122168 4.462800 5.605779 18 C 3.712116 3.767761 4.839802 2.828293 3.368662 19 H 4.102572 4.455276 5.597232 2.949907 3.100267 20 C 3.310341 3.394440 4.264203 2.894484 3.471006 21 H 3.452122 3.894544 4.694657 3.086851 3.322984 22 C 3.315397 2.890340 3.465406 3.402796 4.275308 23 H 3.461701 3.079736 3.310656 3.909070 4.715273 6 7 8 9 10 6 C 0.000000 7 H 1.092886 0.000000 8 C 1.408781 2.234242 0.000000 9 H 2.234570 2.695898 1.093141 0.000000 10 C 2.728948 2.658053 3.102833 3.361889 0.000000 11 H 3.798336 3.663715 4.199048 4.432367 1.126253 12 H 2.726942 2.227246 3.275689 3.363798 1.122279 13 C 3.090154 3.331720 2.727481 2.669690 1.522787 14 H 3.248529 3.315060 2.719695 2.236219 2.177645 15 H 4.189594 4.404452 3.794374 3.667596 2.169779 16 C 2.911415 3.604842 2.157927 2.394990 2.521600 17 H 3.662602 4.391218 2.555874 2.481738 3.513283 18 C 2.165998 2.399640 2.918983 3.624355 1.489979 19 H 2.561833 2.492988 3.667686 4.409513 2.212320 20 C 2.709675 3.378262 3.047136 3.896728 2.495546 21 H 3.380837 4.059718 3.862009 4.817005 3.474732 22 C 3.049078 3.891516 2.702394 3.373796 2.890862 23 H 3.865618 4.814968 3.370518 4.047388 3.986945 11 12 13 14 15 11 H 0.000000 12 H 1.801142 0.000000 13 C 2.168917 2.179223 0.000000 14 H 2.901794 2.289388 1.122128 0.000000 15 H 2.257521 2.898713 1.126185 1.800643 0.000000 16 C 3.256938 3.296744 1.490479 2.151686 2.120355 17 H 4.214661 4.179021 2.212045 2.498462 2.596018 18 C 2.119728 2.151664 2.520107 3.289496 3.261651 19 H 2.602585 2.494757 3.511448 4.169093 4.221060 20 C 2.980309 3.391966 2.890940 3.831710 3.475853 21 H 3.819844 4.310690 3.987273 4.929475 4.507639 22 C 3.467793 3.836336 2.496303 3.390661 2.986049 23 H 4.497975 4.934439 3.475698 4.310530 3.825382 16 17 18 19 20 16 C 0.000000 17 H 1.102326 0.000000 18 C 2.714719 3.806362 0.000000 19 H 3.805141 4.887771 1.102067 0.000000 20 C 2.394391 3.393837 1.393013 2.165352 0.000000 21 H 3.395229 4.305753 2.172250 2.505996 1.100646 22 C 1.393136 2.165149 2.394655 3.393695 1.397229 23 H 2.172416 2.505473 3.395636 4.305820 2.171786 21 22 23 21 H 0.000000 22 C 2.171666 0.000000 23 H 2.508525 1.100634 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154391 -0.006260 0.218777 2 6 0 -1.470792 1.136089 -0.241807 3 8 0 -1.957240 2.214144 0.059929 4 6 0 -1.462881 -1.143187 -0.245042 5 8 0 -1.941257 -2.225034 0.056090 6 6 0 -0.275790 -0.702908 -1.026512 7 1 0 0.153349 -1.343859 -1.800735 8 6 0 -0.280392 0.705864 -1.024630 9 1 0 0.133821 1.351967 -1.803048 10 6 0 2.402915 -0.764325 -0.508900 11 1 0 3.376470 -1.125247 -0.072581 12 1 0 2.359632 -1.158268 -1.558874 13 6 0 2.399981 0.758398 -0.522643 14 1 0 2.347870 1.130994 -1.579822 15 1 0 3.375060 1.132096 -0.100905 16 6 0 1.303069 1.360568 0.287111 17 1 0 1.154037 2.447161 0.176531 18 6 0 1.303305 -1.354089 0.305392 19 1 0 1.147923 -2.440522 0.205042 20 6 0 0.846069 -0.687644 1.439971 21 1 0 0.348170 -1.237769 2.252917 22 6 0 0.847153 0.709558 1.431294 23 1 0 0.350944 1.270708 2.237695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580228 0.8583426 0.6510333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6601657672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001696 -0.000518 0.003330 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514952328352E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 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 8 0.000354386 -0.000069921 -0.000026472 2 6 0.000421593 -0.000673057 0.000058898 3 8 0.000031895 -0.000026751 0.000023277 4 6 0.000604865 -0.000011490 0.000139926 5 8 0.000025233 -0.000030237 -0.000061975 6 6 -0.000893394 0.000170584 0.000229111 7 1 0.000302431 -0.000066571 -0.000163576 8 6 -0.000792273 0.000812846 -0.000353814 9 1 -0.000025792 0.000047002 -0.000012390 10 6 -0.000136008 0.000150613 0.000271374 11 1 0.000012037 0.000114081 -0.000058895 12 1 -0.000077081 -0.000035168 -0.000060958 13 6 -0.000289112 -0.000071324 -0.000036264 14 1 -0.000096793 -0.000062888 -0.000198441 15 1 0.000015705 0.000018665 -0.000007853 16 6 0.000059582 -0.000109883 0.000087199 17 1 -0.000139223 0.000010969 0.000000970 18 6 0.000279582 -0.000418902 -0.000086160 19 1 -0.000006878 0.000218301 0.000057070 20 6 0.000103410 -0.000038218 0.000049906 21 1 0.000006710 -0.000003250 -0.000006142 22 6 0.000255132 0.000068298 0.000125846 23 1 -0.000016008 0.000006302 0.000029361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893394 RMS 0.000250206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966927 RMS 0.000104739 Search for a saddle point. Step number 32 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 11 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07221 0.00084 0.00241 0.00455 0.00541 Eigenvalues --- 0.00769 0.00957 0.01105 0.01131 0.01333 Eigenvalues --- 0.01551 0.01699 0.01971 0.02111 0.02323 Eigenvalues --- 0.02412 0.02535 0.02780 0.02810 0.02932 Eigenvalues --- 0.02987 0.03222 0.03252 0.03444 0.03716 Eigenvalues --- 0.04155 0.04686 0.05205 0.05496 0.05780 Eigenvalues --- 0.07463 0.08391 0.08853 0.10481 0.10649 Eigenvalues --- 0.10719 0.12314 0.14723 0.15297 0.17898 Eigenvalues --- 0.26558 0.27889 0.28493 0.28595 0.31209 Eigenvalues --- 0.31898 0.32759 0.34383 0.36287 0.37270 Eigenvalues --- 0.38195 0.39697 0.41489 0.41918 0.43155 Eigenvalues --- 0.43759 0.46127 0.50574 0.55541 0.67225 Eigenvalues --- 0.76410 1.00482 1.09768 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.56123 -0.52474 0.22660 -0.12420 -0.12101 D88 D103 D104 R23 D91 1 0.11981 0.11765 0.10764 0.10446 0.10337 RFO step: Lambda0=5.750537092D-08 Lambda=-2.75675072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733732 RMS(Int)= 0.00006828 Iteration 2 RMS(Cart)= 0.00006465 RMS(Int)= 0.00002422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00028 0.00000 0.00073 0.00072 2.66276 R2 2.66305 0.00013 0.00000 -0.00075 -0.00075 2.66230 R3 2.30661 0.00002 0.00000 -0.00016 -0.00016 2.30645 R4 2.81243 0.00097 0.00000 0.00390 0.00389 2.81632 R5 2.30664 0.00000 0.00000 -0.00017 -0.00017 2.30647 R6 2.81165 0.00073 0.00000 0.00412 0.00413 2.81578 R7 2.06526 -0.00006 0.00000 0.00011 0.00013 2.06539 R8 2.66221 -0.00002 0.00000 -0.00080 -0.00079 2.66142 R9 4.09314 0.00001 0.00000 -0.00923 -0.00927 4.08387 R10 4.20889 0.00007 0.00000 0.01274 0.01278 4.22167 R11 2.06574 0.00002 0.00000 -0.00057 -0.00055 2.06519 R12 5.13948 0.00006 0.00000 0.00897 0.00891 5.14839 R13 4.07789 0.00011 0.00000 0.00997 0.00997 4.08786 R14 4.22584 -0.00004 0.00000 -0.00324 -0.00323 4.22261 R15 2.12831 0.00001 0.00000 -0.00024 -0.00024 2.12807 R16 2.12080 0.00005 0.00000 0.00017 0.00018 2.12098 R17 2.87765 0.00018 0.00000 0.00047 0.00045 2.87810 R18 2.81565 0.00028 0.00000 0.00060 0.00062 2.81627 R19 2.12051 0.00015 0.00000 0.00066 0.00068 2.12120 R20 2.12818 -0.00002 0.00000 -0.00009 -0.00009 2.12809 R21 2.81660 0.00013 0.00000 0.00030 0.00030 2.81690 R22 2.08309 0.00006 0.00000 0.00014 0.00014 2.08324 R23 2.63265 0.00030 0.00000 0.00019 0.00020 2.63285 R24 2.08260 0.00016 0.00000 0.00120 0.00120 2.08380 R25 2.63241 0.00004 0.00000 0.00025 0.00026 2.63267 R26 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07988 R27 2.64038 -0.00004 0.00000 -0.00020 -0.00018 2.64020 R28 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88441 -0.00003 0.00000 -0.00008 -0.00009 1.88433 A2 2.02863 -0.00006 0.00000 -0.00031 -0.00031 2.02832 A3 1.90255 0.00004 0.00000 0.00028 0.00027 1.90283 A4 2.35196 0.00002 0.00000 0.00004 0.00004 2.35201 A5 2.02811 -0.00008 0.00000 0.00034 0.00033 2.02844 A6 1.90249 0.00007 0.00000 0.00044 0.00046 1.90294 A7 2.35256 0.00000 0.00000 -0.00081 -0.00082 2.35175 A8 2.10811 -0.00008 0.00000 -0.00746 -0.00748 2.10063 A9 1.86775 0.00005 0.00000 -0.00021 -0.00023 1.86751 A10 1.74135 -0.00005 0.00000 0.00586 0.00592 1.74727 A11 2.20025 0.00000 0.00000 0.00304 0.00306 2.20330 A12 1.54383 0.00005 0.00000 0.00381 0.00379 1.54762 A13 1.87779 0.00003 0.00000 -0.00078 -0.00081 1.87698 A14 1.83710 -0.00002 0.00000 -0.01573 -0.01578 1.82132 A15 1.86752 -0.00013 0.00000 -0.00042 -0.00040 1.86712 A16 2.10224 0.00006 0.00000 0.00119 0.00115 2.10339 A17 2.55920 0.00006 0.00000 -0.01326 -0.01323 2.54597 A18 1.75126 0.00001 0.00000 -0.00788 -0.00783 1.74343 A19 2.20044 0.00006 0.00000 0.00198 0.00199 2.20243 A20 1.72428 0.00007 0.00000 0.01179 0.01176 1.73604 A21 1.87738 0.00000 0.00000 0.00084 0.00080 1.87818 A22 1.54629 0.00001 0.00000 0.00098 0.00097 1.54725 A23 0.88608 0.00005 0.00000 -0.00159 -0.00157 0.88451 A24 1.85803 -0.00002 0.00000 -0.00126 -0.00123 1.85680 A25 1.90245 0.00005 0.00000 0.00183 0.00182 1.90427 A26 1.87483 0.00002 0.00000 0.00101 0.00101 1.87584 A27 1.92036 -0.00002 0.00000 -0.00192 -0.00194 1.91842 A28 1.92186 -0.00001 0.00000 -0.00042 -0.00043 1.92143 A29 1.98156 -0.00001 0.00000 0.00075 0.00075 1.98231 A30 1.74066 0.00001 0.00000 0.00462 0.00451 1.74517 A31 1.91837 0.00004 0.00000 0.00116 0.00117 1.91954 A32 1.90368 0.00000 0.00000 -0.00026 -0.00024 1.90343 A33 1.98287 -0.00008 0.00000 -0.00136 -0.00138 1.98149 A34 1.85754 0.00000 0.00000 -0.00024 -0.00025 1.85730 A35 1.92145 0.00001 0.00000 0.00042 0.00041 1.92186 A36 1.87516 0.00002 0.00000 0.00032 0.00032 1.87548 A37 1.37010 0.00000 0.00000 -0.00319 -0.00320 1.36690 A38 1.74450 -0.00001 0.00000 -0.00229 -0.00236 1.74214 A39 1.65811 -0.00004 0.00000 -0.00306 -0.00310 1.65502 A40 1.71013 0.00003 0.00000 0.00112 0.00113 1.71126 A41 1.68840 0.00000 0.00000 0.00015 0.00016 1.68856 A42 2.03001 -0.00007 0.00000 -0.00128 -0.00129 2.02872 A43 2.09238 0.00005 0.00000 0.00040 0.00041 2.09279 A44 2.09298 0.00002 0.00000 0.00155 0.00155 2.09453 A45 1.65387 -0.00005 0.00000 0.00201 0.00196 1.65583 A46 1.70883 0.00003 0.00000 0.00257 0.00258 1.71141 A47 1.68878 0.00006 0.00000 -0.00008 -0.00006 1.68872 A48 2.03141 -0.00006 0.00000 -0.00326 -0.00325 2.02815 A49 2.09208 0.00006 0.00000 0.00131 0.00131 2.09339 A50 2.09384 -0.00001 0.00000 0.00023 0.00023 2.09407 A51 2.10707 0.00002 0.00000 0.00006 0.00006 2.10714 A52 2.06360 -0.00003 0.00000 -0.00055 -0.00056 2.06304 A53 2.09989 0.00002 0.00000 0.00042 0.00042 2.10031 A54 2.06308 0.00003 0.00000 0.00019 0.00018 2.06327 A55 2.10718 -0.00001 0.00000 -0.00013 -0.00012 2.10706 A56 2.10010 -0.00002 0.00000 0.00013 0.00013 2.10023 D1 3.12318 0.00002 0.00000 0.00181 0.00183 3.12501 D2 -0.01004 0.00002 0.00000 0.00106 0.00108 -0.00896 D3 -3.12535 0.00003 0.00000 0.00320 0.00318 -3.12216 D4 0.00999 -0.00001 0.00000 -0.00025 -0.00026 0.00973 D5 0.00622 -0.00003 0.00000 -0.00151 -0.00151 0.00470 D6 2.68326 -0.00003 0.00000 0.00423 0.00422 2.68748 D7 -2.42011 -0.00002 0.00000 -0.00481 -0.00478 -2.42489 D8 -1.95069 0.00001 0.00000 0.00090 0.00089 -1.94980 D9 -3.12480 -0.00002 0.00000 -0.00245 -0.00246 -3.12726 D10 -0.44775 -0.00002 0.00000 0.00328 0.00327 -0.44448 D11 0.73206 -0.00001 0.00000 -0.00576 -0.00573 0.72633 D12 1.20148 0.00002 0.00000 -0.00005 -0.00006 1.20142 D13 -2.69422 0.00004 0.00000 0.00720 0.00714 -2.68709 D14 -0.00610 -0.00001 0.00000 -0.00070 -0.00069 -0.00679 D15 1.94735 0.00002 0.00000 0.00073 0.00072 1.94807 D16 0.43946 -0.00001 0.00000 0.00285 0.00280 0.44226 D17 3.12759 -0.00005 0.00000 -0.00506 -0.00503 3.12255 D18 -1.20215 -0.00002 0.00000 -0.00363 -0.00362 -1.20577 D19 -2.42189 -0.00004 0.00000 -0.02012 -0.02003 -2.44193 D20 1.26448 0.00001 0.00000 -0.00890 -0.00886 1.25562 D21 -0.66852 -0.00006 0.00000 -0.01161 -0.01153 -0.68004 D22 -0.00007 0.00002 0.00000 0.00130 0.00130 0.00123 D23 -2.64344 0.00002 0.00000 -0.00452 -0.00451 -2.64795 D24 2.76789 0.00005 0.00000 -0.00582 -0.00580 2.76209 D25 1.86878 -0.00002 0.00000 -0.00742 -0.00737 1.86141 D26 2.65723 -0.00006 0.00000 -0.01073 -0.01074 2.64649 D27 0.01386 -0.00005 0.00000 -0.01655 -0.01655 -0.00269 D28 -0.85800 -0.00003 0.00000 -0.01785 -0.01784 -0.87584 D29 -1.75711 -0.00010 0.00000 -0.01946 -0.01941 -1.77652 D30 -1.85800 0.00004 0.00000 -0.00489 -0.00493 -1.86294 D31 1.78181 0.00004 0.00000 -0.01071 -0.01074 1.77107 D32 0.90995 0.00007 0.00000 -0.01201 -0.01204 0.89792 D33 0.01084 0.00000 0.00000 -0.01361 -0.01361 -0.00277 D34 -3.06105 -0.00006 0.00000 0.00902 0.00903 -3.05202 D35 1.17122 0.00001 0.00000 0.01153 0.01154 1.18276 D36 -0.95148 -0.00001 0.00000 0.01073 0.01073 -0.94075 D37 1.11044 0.00001 0.00000 0.01548 0.01549 1.12593 D38 -0.94047 0.00008 0.00000 0.01799 0.01799 -0.92248 D39 -3.06317 0.00007 0.00000 0.01719 0.01719 -3.04599 D40 -1.11547 -0.00002 0.00000 0.01095 0.01095 -1.10452 D41 3.11681 0.00005 0.00000 0.01345 0.01345 3.13026 D42 0.99410 0.00004 0.00000 0.01265 0.01264 1.00675 D43 0.33505 0.00003 0.00000 0.02234 0.02229 0.35734 D44 1.19875 -0.00001 0.00000 0.01387 0.01383 1.21257 D45 -1.25533 0.00005 0.00000 0.01235 0.01238 -1.24295 D46 0.58673 -0.00002 0.00000 0.00406 0.00405 0.59078 D47 3.04613 -0.00002 0.00000 0.00866 0.00871 3.05484 D48 -1.18649 -0.00010 0.00000 0.00692 0.00695 -1.17954 D49 0.93552 -0.00006 0.00000 0.00881 0.00885 0.94437 D50 1.09685 0.00011 0.00000 0.01211 0.01212 1.10897 D51 -3.13577 0.00004 0.00000 0.01037 0.01036 -3.12541 D52 -1.01376 0.00007 0.00000 0.01225 0.01226 -1.00150 D53 -1.13011 0.00004 0.00000 0.00944 0.00945 -1.12066 D54 0.92045 -0.00003 0.00000 0.00770 0.00769 0.92814 D55 3.04246 0.00000 0.00000 0.00959 0.00959 3.05205 D56 -0.42247 0.00000 0.00000 -0.00242 -0.00241 -0.42488 D57 1.62809 -0.00007 0.00000 -0.00416 -0.00417 1.62392 D58 -2.53308 -0.00004 0.00000 -0.00227 -0.00227 -2.53535 D59 2.62903 -0.00003 0.00000 -0.01592 -0.01592 2.61311 D60 -1.59514 0.00000 0.00000 -0.01548 -0.01548 -1.61062 D61 0.60193 -0.00003 0.00000 -0.01620 -0.01621 0.58572 D62 2.03831 -0.00001 0.00000 -0.01196 -0.01196 2.02635 D63 0.00795 -0.00004 0.00000 -0.01217 -0.01218 -0.00423 D64 -2.08320 -0.00002 0.00000 -0.01151 -0.01152 -2.09472 D65 0.00695 0.00000 0.00000 -0.01041 -0.01043 -0.00348 D66 -2.02341 -0.00003 0.00000 -0.01062 -0.01065 -2.03406 D67 2.16863 -0.00001 0.00000 -0.00996 -0.00999 2.15863 D68 -2.15584 0.00004 0.00000 -0.00893 -0.00892 -2.16476 D69 2.09698 0.00001 0.00000 -0.00914 -0.00914 2.08784 D70 0.00583 0.00003 0.00000 -0.00848 -0.00848 -0.00265 D71 -2.98985 0.00007 0.00000 0.01154 0.01156 -2.97829 D72 -1.22234 0.00006 0.00000 0.01491 0.01490 -1.20744 D73 1.53746 0.00002 0.00000 0.01018 0.01020 1.54766 D74 -0.97333 0.00005 0.00000 0.01039 0.01044 -0.96288 D75 0.79419 0.00004 0.00000 0.01375 0.01378 0.80796 D76 -2.72920 0.00000 0.00000 0.00903 0.00908 -2.72012 D77 1.18865 0.00000 0.00000 0.00809 0.00811 1.19676 D78 2.95616 -0.00001 0.00000 0.01145 0.01144 2.96760 D79 -0.56722 -0.00004 0.00000 0.00673 0.00674 -0.56048 D80 1.47471 -0.00006 0.00000 -0.00704 -0.00708 1.46764 D81 1.61698 -0.00006 0.00000 -0.01413 -0.01417 1.60280 D82 -2.74932 -0.00003 0.00000 -0.00688 -0.00689 -2.75621 D83 -2.60706 -0.00004 0.00000 -0.01397 -0.01399 -2.62105 D84 -0.72232 0.00000 0.00000 -0.00643 -0.00644 -0.72876 D85 -0.58006 0.00000 0.00000 -0.01352 -0.01353 -0.59359 D86 -1.19924 -0.00004 0.00000 0.00728 0.00728 -1.19196 D87 -2.97018 -0.00004 0.00000 0.00785 0.00785 -2.96232 D88 0.55880 -0.00005 0.00000 0.00568 0.00569 0.56448 D89 0.96077 -0.00003 0.00000 0.00812 0.00812 0.96889 D90 -0.81017 -0.00003 0.00000 0.00870 0.00870 -0.80147 D91 2.71880 -0.00004 0.00000 0.00653 0.00653 2.72533 D92 2.97669 -0.00001 0.00000 0.00823 0.00822 2.98491 D93 1.20575 -0.00001 0.00000 0.00880 0.00880 1.21455 D94 -1.54846 -0.00002 0.00000 0.00664 0.00663 -1.54183 D95 1.15232 -0.00005 0.00000 -0.00352 -0.00354 1.14878 D96 -1.81848 -0.00005 0.00000 -0.00479 -0.00482 -1.82329 D97 -0.58847 -0.00001 0.00000 -0.00010 -0.00010 -0.58856 D98 2.72392 -0.00001 0.00000 -0.00138 -0.00137 2.72255 D99 2.95451 -0.00001 0.00000 -0.00170 -0.00171 2.95281 D100 -0.01628 0.00000 0.00000 -0.00298 -0.00298 -0.01926 D101 1.82481 0.00002 0.00000 -0.00416 -0.00414 1.82067 D102 -1.14725 0.00001 0.00000 -0.00375 -0.00371 -1.15097 D103 -2.72241 0.00001 0.00000 -0.00157 -0.00159 -2.72400 D104 0.58872 0.00000 0.00000 -0.00115 -0.00116 0.58755 D105 0.02369 -0.00005 0.00000 -0.00721 -0.00721 0.01648 D106 -2.94837 -0.00005 0.00000 -0.00680 -0.00679 -2.95515 D107 0.00220 0.00001 0.00000 -0.00247 -0.00248 -0.00028 D108 2.97372 0.00000 0.00000 -0.00123 -0.00124 2.97248 D109 -2.97058 0.00000 0.00000 -0.00202 -0.00202 -2.97260 D110 0.00094 0.00000 0.00000 -0.00078 -0.00078 0.00016 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.039342 0.001800 NO RMS Displacement 0.007346 0.001200 NO Predicted change in Energy=-1.391433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.617961 0.577553 -3.381596 2 6 0 -9.929704 0.081535 -3.518609 3 8 0 -10.046708 -1.133057 -3.545915 4 6 0 -8.682266 1.984874 -3.392195 5 8 0 -7.617108 2.574068 -3.302834 6 6 0 -10.105174 2.405206 -3.529637 7 1 0 -10.355031 3.372661 -3.972528 8 6 0 -10.876111 1.229255 -3.608852 9 1 0 -11.834355 1.119257 -4.122655 10 6 0 -11.888518 3.520923 -1.793765 11 1 0 -12.255953 4.146724 -0.932647 12 1 0 -12.039613 4.136744 -2.719863 13 6 0 -12.720647 2.247950 -1.875679 14 1 0 -13.292914 2.225232 -2.841068 15 1 0 -13.487657 2.256325 -1.051173 16 6 0 -11.917322 1.001190 -1.726485 17 1 0 -12.438087 0.056006 -1.951695 18 6 0 -10.435500 3.270372 -1.577024 19 1 0 -9.770094 4.143592 -1.680324 20 6 0 -10.023440 2.164889 -0.836091 21 1 0 -9.042917 2.156647 -0.336204 22 6 0 -10.786109 0.996825 -0.913181 23 1 0 -10.412534 0.059074 -0.474483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409070 0.000000 3 O 2.234839 1.220520 0.000000 4 C 1.408829 2.279207 3.406879 0.000000 5 O 2.234722 3.406961 4.439011 1.220532 0.000000 6 C 2.360939 2.330313 3.538784 1.490046 2.504083 7 H 3.343537 3.349396 4.536360 2.249640 2.929585 8 C 2.361271 1.490332 2.504474 2.330419 3.538823 9 H 3.344818 2.251540 2.932785 3.349408 4.535831 10 C 4.677732 4.317572 5.303001 3.898009 4.628041 11 H 5.654319 5.350177 6.291742 4.847083 5.441500 12 H 4.981308 4.640520 5.694281 4.044051 4.726559 13 C 4.678680 3.896400 4.622861 4.321753 5.309354 14 H 4.986201 4.045452 4.723639 4.649687 5.705234 15 H 5.653590 4.845305 5.436154 5.352182 6.295576 16 C 3.715460 2.829858 3.371132 3.769325 4.842588 17 H 4.112176 2.957678 3.110322 4.461139 5.604289 18 C 3.716342 3.767527 4.839202 2.832168 3.377364 19 H 4.115626 4.461511 5.603568 2.962083 3.119502 20 C 3.312794 3.397801 4.268505 2.892200 3.470257 21 H 3.456666 3.901306 4.704466 3.081990 3.317841 22 C 3.312059 2.891270 3.466179 3.398222 4.270914 23 H 3.455520 3.082261 3.314920 3.900715 4.705228 6 7 8 9 10 6 C 0.000000 7 H 1.092955 0.000000 8 C 1.408360 2.235615 0.000000 9 H 2.235040 2.699772 1.092852 0.000000 10 C 2.727341 2.668440 3.093744 3.345843 0.000000 11 H 3.795140 3.667909 4.192572 4.418082 1.126126 12 H 2.719560 2.234012 3.255385 3.333944 1.122374 13 C 3.098549 3.355278 2.728359 2.666151 1.523027 14 H 3.266221 3.350813 2.724408 2.234511 2.178988 15 H 4.195966 4.426495 3.796942 3.668832 2.169768 16 C 2.916590 3.620681 2.163201 2.400511 2.520795 17 H 3.667577 4.407163 2.561729 2.491598 3.511783 18 C 2.161093 2.399037 2.913524 3.614461 1.490307 19 H 2.560122 2.488109 3.665496 4.401450 2.210951 20 C 2.705480 3.377263 3.048059 3.895416 2.496895 21 H 3.374639 4.052553 3.864050 4.817211 3.476086 22 C 3.048451 3.897439 2.707170 3.378540 2.891679 23 H 3.864294 4.818660 3.377647 4.056442 3.987911 11 12 13 14 15 11 H 0.000000 12 H 1.800290 0.000000 13 C 2.170390 2.178072 0.000000 14 H 2.899912 2.288959 1.122489 0.000000 15 H 2.259369 2.901264 1.126136 1.800726 0.000000 16 C 3.261784 3.291421 1.490638 2.152400 2.120698 17 H 4.219668 4.171484 2.211388 2.495447 2.598834 18 C 2.120676 2.151711 2.521199 3.294684 3.258907 19 H 2.595867 2.496278 3.512462 4.175847 4.216382 20 C 2.986823 3.391425 2.891811 3.835758 3.472092 21 H 3.826193 4.310777 3.987985 4.933713 4.502980 22 C 3.476016 3.833336 2.496829 3.392610 2.983914 23 H 4.507437 4.931177 3.475905 4.311561 3.823201 16 17 18 19 20 16 C 0.000000 17 H 1.102401 0.000000 18 C 2.714281 3.805638 0.000000 19 H 3.806233 4.888782 1.102701 0.000000 20 C 2.394533 3.394478 1.393150 2.166144 0.000000 21 H 3.395610 4.306935 2.172396 2.506670 1.100627 22 C 1.393243 2.166260 2.394292 3.394546 1.397133 23 H 2.172436 2.506996 3.395373 4.306979 2.171776 21 22 23 21 H 0.000000 22 C 2.171822 0.000000 23 H 2.508942 1.100632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154874 0.004017 0.218857 2 6 0 -1.464222 1.141624 -0.244099 3 8 0 -1.943650 2.222945 0.056838 4 6 0 -1.469922 -1.137574 -0.242024 5 8 0 -1.956238 -2.216048 0.058123 6 6 0 -0.278257 -0.705882 -1.025485 7 1 0 0.137425 -1.354226 -1.800991 8 6 0 -0.275101 0.702473 -1.027825 9 1 0 0.145791 1.345530 -1.804776 10 6 0 2.400460 -0.764074 -0.516092 11 1 0 3.374797 -1.135383 -0.090704 12 1 0 2.349662 -1.145111 -1.570584 13 6 0 2.403912 0.758948 -0.514359 14 1 0 2.358529 1.143828 -1.567824 15 1 0 3.378401 1.123973 -0.083883 16 6 0 1.305127 1.355647 0.297197 17 1 0 1.155987 2.442752 0.191138 18 6 0 1.301765 -1.358632 0.296548 19 1 0 1.151922 -2.446029 0.191358 20 6 0 0.844783 -0.699894 1.435890 21 1 0 0.346589 -1.255409 2.244954 22 6 0 0.846364 0.697238 1.436127 23 1 0 0.349532 1.253530 2.245501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578476 0.8579476 0.6508769 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6042828296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001212 0.000122 0.001804 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515017408968E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9989 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 8 -0.000278850 0.000038043 -0.000009424 2 6 -0.000375411 0.000648150 -0.000064530 3 8 -0.000037346 0.000008928 -0.000024904 4 6 -0.000472798 0.000018518 -0.000135897 5 8 -0.000004587 0.000042181 0.000080881 6 6 0.000623857 -0.000060964 0.000073586 7 1 -0.000168862 -0.000036396 0.000008394 8 6 0.000584885 -0.000710166 0.000227708 9 1 0.000017032 -0.000001660 0.000014156 10 6 -0.000265530 0.000044630 -0.000100414 11 1 -0.000002126 -0.000075475 0.000051510 12 1 0.000040074 0.000029767 -0.000085788 13 6 0.000089331 -0.000017539 0.000115662 14 1 0.000112010 0.000002908 0.000022917 15 1 -0.000002154 -0.000030258 0.000006251 16 6 0.000034402 0.000127258 -0.000085352 17 1 0.000071844 0.000007567 0.000037039 18 6 0.000278495 0.000204118 -0.000039601 19 1 -0.000063430 -0.000196223 0.000023808 20 6 -0.000013958 0.000027501 -0.000019580 21 1 -0.000018461 0.000006389 0.000024665 22 6 -0.000147702 -0.000076979 -0.000112798 23 1 -0.000000716 -0.000000297 -0.000008289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710166 RMS 0.000194071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857886 RMS 0.000083678 Search for a saddle point. Step number 33 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 11 20 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07228 -0.00040 0.00256 0.00445 0.00552 Eigenvalues --- 0.00834 0.00962 0.01104 0.01126 0.01349 Eigenvalues --- 0.01534 0.01711 0.01973 0.02101 0.02332 Eigenvalues --- 0.02404 0.02541 0.02781 0.02820 0.02939 Eigenvalues --- 0.02988 0.03225 0.03260 0.03448 0.03727 Eigenvalues --- 0.04152 0.04686 0.05217 0.05499 0.05779 Eigenvalues --- 0.07463 0.08393 0.08863 0.10482 0.10659 Eigenvalues --- 0.10725 0.12316 0.14720 0.15297 0.17933 Eigenvalues --- 0.26597 0.27889 0.28494 0.28688 0.31268 Eigenvalues --- 0.31931 0.32773 0.34418 0.36248 0.37286 Eigenvalues --- 0.38198 0.39695 0.41489 0.41919 0.43180 Eigenvalues --- 0.43760 0.46177 0.50626 0.55555 0.67219 Eigenvalues --- 0.76425 1.00482 1.09771 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.56053 -0.52515 0.22701 -0.12434 -0.12102 D88 D103 D104 R23 D91 1 0.12016 0.11769 0.10731 0.10505 0.10459 RFO step: Lambda0=1.618756421D-07 Lambda=-3.99948942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05708425 RMS(Int)= 0.00278409 Iteration 2 RMS(Cart)= 0.00274713 RMS(Int)= 0.00107326 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00107324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 -0.00021 0.00000 -0.00151 -0.00100 2.66176 R2 2.66230 -0.00010 0.00000 -0.00128 -0.00054 2.66176 R3 2.30645 0.00000 0.00000 0.00113 0.00113 2.30758 R4 2.81632 -0.00086 0.00000 -0.02483 -0.02525 2.79107 R5 2.30647 0.00002 0.00000 0.00018 0.00018 2.30665 R6 2.81578 -0.00058 0.00000 -0.00776 -0.00782 2.80796 R7 2.06539 0.00002 0.00000 0.00032 0.00003 2.06542 R8 2.66142 0.00003 0.00000 0.00286 0.00093 2.66234 R9 4.08387 -0.00007 0.00000 0.00842 0.00893 4.09280 R10 4.22167 -0.00001 0.00000 -0.07424 -0.07427 4.14740 R11 2.06519 -0.00003 0.00000 0.00008 0.00148 2.06667 R12 5.14839 -0.00005 0.00000 0.13067 0.12740 5.27579 R13 4.08786 -0.00007 0.00000 -0.00329 -0.00411 4.08374 R14 4.22261 0.00000 0.00000 0.03266 0.03422 4.25683 R15 2.12807 0.00000 0.00000 -0.00090 -0.00090 2.12717 R16 2.12098 0.00006 0.00000 0.00147 0.00132 2.12230 R17 2.87810 -0.00009 0.00000 0.00194 0.00237 2.88047 R18 2.81627 0.00012 0.00000 0.00616 0.00680 2.82308 R19 2.12120 -0.00006 0.00000 -0.00227 0.00080 2.12200 R20 2.12809 0.00001 0.00000 0.00124 0.00124 2.12932 R21 2.81690 -0.00008 0.00000 -0.00133 -0.00128 2.81562 R22 2.08324 -0.00005 0.00000 0.00049 0.00049 2.08372 R23 2.63285 -0.00016 0.00000 -0.00406 -0.00382 2.62903 R24 2.08380 -0.00020 0.00000 -0.00836 -0.00836 2.07544 R25 2.63267 -0.00001 0.00000 -0.00282 -0.00243 2.63024 R26 2.07988 -0.00001 0.00000 0.00022 0.00022 2.08010 R27 2.64020 0.00006 0.00000 0.00223 0.00289 2.64309 R28 2.07989 0.00000 0.00000 -0.00019 -0.00019 2.07970 A1 1.88433 0.00001 0.00000 0.00124 0.00130 1.88563 A2 2.02832 0.00004 0.00000 0.00000 0.00053 2.02885 A3 1.90283 0.00001 0.00000 -0.00115 -0.00222 1.90061 A4 2.35201 -0.00005 0.00000 0.00120 0.00172 2.35373 A5 2.02844 0.00008 0.00000 0.00081 0.00104 2.02948 A6 1.90294 -0.00008 0.00000 -0.00229 -0.00280 1.90014 A7 2.35175 0.00000 0.00000 0.00158 0.00181 2.35356 A8 2.10063 0.00006 0.00000 0.01453 0.01443 2.11505 A9 1.86751 -0.00002 0.00000 -0.00400 -0.00425 1.86327 A10 1.74727 -0.00002 0.00000 0.03577 0.03780 1.78506 A11 2.20330 -0.00004 0.00000 -0.02123 -0.02122 2.18209 A12 1.54762 0.00000 0.00000 -0.00158 -0.00170 1.54591 A13 1.87698 0.00001 0.00000 -0.00803 -0.01025 1.86673 A14 1.82132 0.00004 0.00000 -0.03557 -0.03758 1.78374 A15 1.86712 0.00008 0.00000 0.00637 0.00759 1.87471 A16 2.10339 -0.00004 0.00000 0.00611 0.00495 2.10833 A17 2.54597 -0.00005 0.00000 -0.07531 -0.07521 2.47076 A18 1.74343 -0.00001 0.00000 -0.02347 -0.02158 1.72185 A19 2.20243 -0.00004 0.00000 -0.00583 -0.00615 2.19628 A20 1.73604 -0.00002 0.00000 0.07375 0.07257 1.80861 A21 1.87818 -0.00001 0.00000 0.00756 0.00714 1.88533 A22 1.54725 0.00001 0.00000 0.00082 -0.00015 1.54710 A23 0.88451 -0.00002 0.00000 -0.01968 -0.01902 0.86548 A24 1.85680 0.00003 0.00000 0.00496 0.00452 1.86132 A25 1.90427 -0.00002 0.00000 -0.00907 -0.00860 1.89568 A26 1.87584 0.00000 0.00000 0.00284 0.00402 1.87986 A27 1.91842 0.00003 0.00000 0.00613 0.00768 1.92610 A28 1.92143 -0.00001 0.00000 -0.00379 -0.00433 1.91711 A29 1.98231 -0.00004 0.00000 -0.00087 -0.00299 1.97932 A30 1.74517 -0.00003 0.00000 0.04621 0.04506 1.79023 A31 1.91954 -0.00005 0.00000 0.00702 0.00949 1.92904 A32 1.90343 0.00000 0.00000 -0.00436 -0.00397 1.89946 A33 1.98149 0.00006 0.00000 0.00047 -0.00217 1.97932 A34 1.85730 0.00002 0.00000 0.00079 0.00043 1.85773 A35 1.92186 -0.00001 0.00000 0.00409 0.00329 1.92516 A36 1.87548 -0.00001 0.00000 -0.00849 -0.00756 1.86793 A37 1.36690 0.00001 0.00000 -0.05226 -0.05289 1.31402 A38 1.74214 0.00002 0.00000 -0.04977 -0.05408 1.68807 A39 1.65502 0.00004 0.00000 0.00642 0.00486 1.65987 A40 1.71126 -0.00001 0.00000 -0.01520 -0.01434 1.69692 A41 1.68856 -0.00001 0.00000 0.01312 0.01334 1.70190 A42 2.02872 0.00001 0.00000 0.00568 0.00523 2.03395 A43 2.09279 0.00001 0.00000 -0.01066 -0.01017 2.08262 A44 2.09453 -0.00002 0.00000 0.00308 0.00325 2.09778 A45 1.65583 0.00000 0.00000 -0.01361 -0.01515 1.64068 A46 1.71141 0.00001 0.00000 0.00033 0.00093 1.71233 A47 1.68872 -0.00002 0.00000 -0.01119 -0.01056 1.67816 A48 2.02815 0.00004 0.00000 -0.00074 -0.00070 2.02745 A49 2.09339 -0.00004 0.00000 0.01185 0.01154 2.10492 A50 2.09407 0.00001 0.00000 -0.00149 -0.00143 2.09264 A51 2.10714 0.00001 0.00000 -0.00146 -0.00116 2.10598 A52 2.06304 -0.00001 0.00000 0.00400 0.00334 2.06638 A53 2.10031 0.00000 0.00000 -0.00283 -0.00248 2.09783 A54 2.06327 0.00001 0.00000 -0.00216 -0.00296 2.06031 A55 2.10706 -0.00001 0.00000 0.00323 0.00364 2.11070 A56 2.10023 0.00000 0.00000 -0.00104 -0.00066 2.09957 D1 3.12501 -0.00001 0.00000 0.00934 0.01047 3.13548 D2 -0.00896 -0.00002 0.00000 0.00413 0.00451 -0.00445 D3 -3.12216 -0.00002 0.00000 -0.03048 -0.03088 3.13014 D4 0.00973 0.00001 0.00000 -0.02145 -0.02232 -0.01259 D5 0.00470 0.00002 0.00000 0.01556 0.01586 0.02056 D6 2.68748 0.00002 0.00000 0.02659 0.02665 2.71413 D7 -2.42489 -0.00001 0.00000 -0.04464 -0.04000 -2.46490 D8 -1.94980 0.00001 0.00000 0.01471 0.01442 -1.93539 D9 -3.12726 0.00001 0.00000 0.00899 0.00833 -3.11893 D10 -0.44448 0.00001 0.00000 0.02002 0.01912 -0.42536 D11 0.72633 -0.00001 0.00000 -0.05121 -0.04753 0.67880 D12 1.20142 0.00001 0.00000 0.00814 0.00689 1.20831 D13 -2.68709 0.00001 0.00000 0.05855 0.05980 -2.62729 D14 -0.00679 0.00001 0.00000 0.03131 0.03219 0.02540 D15 1.94807 0.00001 0.00000 0.03565 0.03491 1.98298 D16 0.44226 0.00004 0.00000 0.06993 0.07061 0.51287 D17 3.12255 0.00004 0.00000 0.04269 0.04300 -3.11763 D18 -1.20577 0.00004 0.00000 0.04703 0.04572 -1.16005 D19 -2.44193 0.00000 0.00000 -0.09365 -0.09554 -2.53747 D20 1.25562 -0.00001 0.00000 -0.06851 -0.07013 1.18549 D21 -0.68004 -0.00001 0.00000 -0.05171 -0.05089 -0.73093 D22 0.00123 -0.00002 0.00000 -0.02769 -0.02853 -0.02730 D23 -2.64795 -0.00001 0.00000 -0.04389 -0.04409 -2.69204 D24 2.76209 -0.00003 0.00000 -0.04917 -0.04867 2.71342 D25 1.86141 0.00000 0.00000 -0.04835 -0.04672 1.81468 D26 2.64649 0.00001 0.00000 -0.04433 -0.04504 2.60145 D27 -0.00269 0.00001 0.00000 -0.06053 -0.06059 -0.06328 D28 -0.87584 0.00000 0.00000 -0.06581 -0.06517 -0.94101 D29 -1.77652 0.00003 0.00000 -0.06499 -0.06323 -1.83975 D30 -1.86294 0.00000 0.00000 -0.06301 -0.06507 -1.92801 D31 1.77107 0.00001 0.00000 -0.07921 -0.08062 1.69045 D32 0.89792 -0.00001 0.00000 -0.08449 -0.08520 0.81272 D33 -0.00277 0.00002 0.00000 -0.08367 -0.08326 -0.08602 D34 -3.05202 0.00003 0.00000 0.05395 0.05398 -2.99804 D35 1.18276 -0.00001 0.00000 0.05743 0.05757 1.24033 D36 -0.94075 -0.00001 0.00000 0.06158 0.06134 -0.87941 D37 1.12593 -0.00003 0.00000 0.03664 0.03612 1.16205 D38 -0.92248 -0.00007 0.00000 0.04012 0.03971 -0.88276 D39 -3.04599 -0.00007 0.00000 0.04427 0.04348 -3.00251 D40 -1.10452 0.00001 0.00000 0.06171 0.06148 -1.04304 D41 3.13026 -0.00003 0.00000 0.06519 0.06508 -3.08785 D42 1.00675 -0.00003 0.00000 0.06934 0.06884 1.07559 D43 0.35734 -0.00002 0.00000 0.10274 0.10302 0.46036 D44 1.21257 0.00004 0.00000 0.13532 0.13195 1.34452 D45 -1.24295 -0.00001 0.00000 0.08668 0.08808 -1.15487 D46 0.59078 0.00000 0.00000 0.03814 0.03845 0.62923 D47 3.05484 0.00005 0.00000 0.06450 0.06655 3.12139 D48 -1.17954 0.00006 0.00000 0.06906 0.07045 -1.10910 D49 0.94437 0.00003 0.00000 0.07195 0.07365 1.01802 D50 1.10897 -0.00003 0.00000 0.06478 0.06494 1.17391 D51 -3.12541 -0.00001 0.00000 0.06935 0.06884 -3.05657 D52 -1.00150 -0.00004 0.00000 0.07223 0.07204 -0.92946 D53 -1.12066 0.00001 0.00000 0.06908 0.07003 -1.05063 D54 0.92814 0.00003 0.00000 0.07364 0.07394 1.00208 D55 3.05205 0.00000 0.00000 0.07653 0.07714 3.12919 D56 -0.42488 0.00000 0.00000 -0.02082 -0.02040 -0.44528 D57 1.62392 0.00002 0.00000 -0.01625 -0.01649 1.60742 D58 -2.53535 -0.00001 0.00000 -0.01336 -0.01329 -2.54864 D59 2.61311 0.00001 0.00000 -0.06528 -0.06552 2.54759 D60 -1.61062 0.00002 0.00000 -0.07001 -0.06909 -1.67971 D61 0.58572 -0.00001 0.00000 -0.06945 -0.07054 0.51518 D62 2.02635 0.00002 0.00000 -0.12903 -0.12795 1.89840 D63 -0.00423 0.00003 0.00000 -0.13144 -0.13154 -0.13577 D64 -2.09472 0.00001 0.00000 -0.11792 -0.11786 -2.21259 D65 -0.00348 -0.00002 0.00000 -0.13325 -0.13275 -0.13623 D66 -2.03406 -0.00001 0.00000 -0.13567 -0.13634 -2.17040 D67 2.15863 -0.00004 0.00000 -0.12215 -0.12266 2.03597 D68 -2.16476 -0.00001 0.00000 -0.13235 -0.13078 -2.29554 D69 2.08784 0.00000 0.00000 -0.13476 -0.13437 1.95347 D70 -0.00265 -0.00003 0.00000 -0.12125 -0.12069 -0.12334 D71 -2.97829 -0.00005 0.00000 0.06543 0.06520 -2.91309 D72 -1.20744 -0.00003 0.00000 0.05860 0.05829 -1.14915 D73 1.54766 -0.00002 0.00000 0.08441 0.08466 1.63232 D74 -0.96288 -0.00001 0.00000 0.07091 0.07052 -0.89237 D75 0.80796 0.00001 0.00000 0.06408 0.06361 0.87157 D76 -2.72012 0.00002 0.00000 0.08989 0.08997 -2.63015 D77 1.19676 0.00000 0.00000 0.07541 0.07509 1.27185 D78 2.96760 0.00002 0.00000 0.06858 0.06818 3.03579 D79 -0.56048 0.00003 0.00000 0.09439 0.09455 -0.46593 D80 1.46764 0.00005 0.00000 -0.02889 -0.03042 1.43722 D81 1.60280 0.00004 0.00000 -0.08775 -0.08881 1.51400 D82 -2.75621 0.00003 0.00000 -0.02992 -0.02986 -2.78608 D83 -2.62105 0.00002 0.00000 -0.08878 -0.08825 -2.70929 D84 -0.72876 0.00002 0.00000 -0.03742 -0.03687 -0.76563 D85 -0.59359 0.00001 0.00000 -0.09628 -0.09526 -0.68885 D86 -1.19196 0.00003 0.00000 0.07149 0.07158 -1.12038 D87 -2.96232 0.00002 0.00000 0.08428 0.08430 -2.87802 D88 0.56448 0.00004 0.00000 0.08864 0.08801 0.65250 D89 0.96889 -0.00001 0.00000 0.08420 0.08503 1.05392 D90 -0.80147 -0.00002 0.00000 0.09699 0.09775 -0.70372 D91 2.72533 0.00000 0.00000 0.10135 0.10146 2.82680 D92 2.98491 0.00000 0.00000 0.08257 0.08305 3.06796 D93 1.21455 -0.00001 0.00000 0.09535 0.09577 1.31032 D94 -1.54183 0.00001 0.00000 0.09971 0.09949 -1.44234 D95 1.14878 0.00003 0.00000 0.00228 0.00126 1.15004 D96 -1.82329 0.00002 0.00000 0.00223 0.00119 -1.82210 D97 -0.58856 -0.00001 0.00000 -0.01087 -0.01012 -0.59868 D98 2.72255 -0.00002 0.00000 -0.01092 -0.01019 2.71236 D99 2.95281 0.00000 0.00000 -0.00675 -0.00655 2.94626 D100 -0.01926 -0.00001 0.00000 -0.00680 -0.00662 -0.02588 D101 1.82067 0.00001 0.00000 0.00174 0.00259 1.82326 D102 -1.15097 0.00001 0.00000 0.00397 0.00478 -1.14619 D103 -2.72400 0.00000 0.00000 -0.01842 -0.01927 -2.74327 D104 0.58755 0.00000 0.00000 -0.01619 -0.01708 0.57047 D105 0.01648 0.00002 0.00000 0.00868 0.00838 0.02486 D106 -2.95515 0.00001 0.00000 0.01091 0.01057 -2.94459 D107 -0.00028 -0.00002 0.00000 -0.02431 -0.02440 -0.02468 D108 2.97248 -0.00001 0.00000 -0.02383 -0.02390 2.94858 D109 -2.97260 -0.00002 0.00000 -0.02222 -0.02236 -2.99495 D110 0.00016 -0.00001 0.00000 -0.02174 -0.02185 -0.02169 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.213047 0.001800 NO RMS Displacement 0.057235 0.001200 NO Predicted change in Energy=-1.457406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.654000 0.532023 -3.410286 2 6 0 -9.983393 0.095385 -3.571682 3 8 0 -10.150179 -1.112151 -3.643567 4 6 0 -8.660721 1.939513 -3.356204 5 8 0 -7.576669 2.479732 -3.204801 6 6 0 -10.058817 2.419575 -3.507184 7 1 0 -10.278209 3.389995 -3.959665 8 6 0 -10.872033 1.274282 -3.616030 9 1 0 -11.844197 1.224273 -4.114457 10 6 0 -11.909739 3.507094 -1.844126 11 1 0 -12.314902 4.188965 -1.045387 12 1 0 -12.036479 4.045588 -2.821498 13 6 0 -12.721611 2.217025 -1.840317 14 1 0 -13.374656 2.160108 -2.752035 15 1 0 -13.414511 2.225970 -0.951797 16 6 0 -11.883310 0.990449 -1.727437 17 1 0 -12.373487 0.034239 -1.974909 18 6 0 -10.457227 3.295012 -1.566657 19 1 0 -9.812221 4.179005 -1.660114 20 6 0 -10.030977 2.201022 -0.819141 21 1 0 -9.061054 2.220094 -0.299026 22 6 0 -10.755667 1.008415 -0.912819 23 1 0 -10.351667 0.078233 -0.485367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408540 0.000000 3 O 2.235236 1.221118 0.000000 4 C 1.408545 2.279627 3.407890 0.000000 5 O 2.235271 3.407643 4.440393 1.220626 0.000000 6 C 2.354943 2.326308 3.535539 1.485910 2.501223 7 H 3.332848 3.330450 4.515044 2.254846 2.949019 8 C 2.347967 1.476972 2.493370 2.323778 3.532937 9 H 3.339525 2.243120 2.924092 3.349782 4.540424 10 C 4.680143 4.281941 5.260367 3.911497 4.656437 11 H 5.689304 5.345606 6.287956 4.873700 5.480456 12 H 4.912532 4.514648 5.553035 4.014624 4.742228 13 C 4.674345 3.872574 4.576832 4.343473 5.329284 14 H 5.036720 4.054080 4.679718 4.757611 5.824415 15 H 5.619260 4.814121 5.389298 5.334955 6.262652 16 C 3.670229 2.795007 3.331099 3.733454 4.790378 17 H 4.017795 2.875060 3.006946 4.395756 5.522910 18 C 3.779511 3.805556 4.881692 2.875289 3.412595 19 H 4.207738 4.512133 5.660798 3.036115 3.204883 20 C 3.375745 3.465898 4.355307 2.895285 3.434047 21 H 3.563035 4.009411 4.845204 3.096018 3.273277 22 C 3.298681 2.915405 3.510043 3.350503 4.186166 23 H 3.412206 3.108257 3.381100 3.816460 4.567618 6 7 8 9 10 6 C 0.000000 7 H 1.092971 0.000000 8 C 1.408852 2.224175 0.000000 9 H 2.232736 2.677056 1.093633 0.000000 10 C 2.715579 2.674156 3.033468 3.220244 0.000000 11 H 3.779035 3.644104 4.145534 4.293035 1.125650 12 H 2.650514 2.194708 3.109237 3.109427 1.123074 13 C 3.148007 3.440598 2.731825 2.631943 1.524279 14 H 3.410624 3.543865 2.791827 2.252617 2.187384 15 H 4.222341 4.498735 3.803688 3.670381 2.168379 16 C 2.922101 3.649248 2.161024 2.398763 2.519487 17 H 3.659972 4.426121 2.546635 2.504794 3.506122 18 C 2.165817 2.401574 2.907807 3.564117 1.493907 19 H 2.562825 2.475403 3.658719 4.345477 2.210183 20 C 2.697057 3.367146 3.064116 3.885989 2.507222 21 H 3.365651 4.031180 3.895732 4.826496 3.486934 22 C 3.034420 3.896558 2.718746 3.388507 2.905617 23 H 3.833931 4.800407 3.391514 4.087951 4.003861 11 12 13 14 15 11 H 0.000000 12 H 1.803509 0.000000 13 C 2.164687 2.185352 0.000000 14 H 2.855168 2.313132 1.122914 0.000000 15 H 2.251943 2.950553 1.126790 1.801883 0.000000 16 C 3.298783 3.248739 1.489960 2.154533 2.114877 17 H 4.257839 4.113540 2.214467 2.474992 2.633282 18 C 2.126460 2.152215 2.522773 3.347315 3.204127 19 H 2.577092 2.512755 3.513743 4.237827 4.158431 20 C 3.036350 3.381404 2.877945 3.862375 3.386225 21 H 3.875698 4.306791 3.971809 4.962662 4.402128 22 C 3.544670 3.808931 2.487153 3.401207 2.924621 23 H 4.589775 4.902653 3.467991 4.313983 3.769793 16 17 18 19 20 16 C 0.000000 17 H 1.102658 0.000000 18 C 2.714880 3.804125 0.000000 19 H 3.802740 4.882445 1.098276 0.000000 20 C 2.391992 3.393833 1.391863 2.160441 0.000000 21 H 3.393747 4.307988 2.170630 2.500829 1.100743 22 C 1.391224 2.166656 2.396892 3.391339 1.398664 23 H 2.172742 2.511658 3.395290 4.299693 2.172666 21 22 23 21 H 0.000000 22 C 2.171778 0.000000 23 H 2.507583 1.100532 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.162787 0.013479 0.204778 2 6 0 -1.460997 1.147966 -0.247345 3 8 0 -1.935899 2.232010 0.053394 4 6 0 -1.474807 -1.131613 -0.241818 5 8 0 -1.951553 -2.208277 0.079796 6 6 0 -0.289352 -0.703578 -1.028845 7 1 0 0.106653 -1.322918 -1.837661 8 6 0 -0.274765 0.705039 -1.007684 9 1 0 0.179839 1.352099 -1.763119 10 6 0 2.393406 -0.681837 -0.608478 11 1 0 3.398338 -1.079194 -0.293348 12 1 0 2.265026 -0.953389 -1.690640 13 6 0 2.394011 0.832918 -0.438347 14 1 0 2.409043 1.341539 -1.439354 15 1 0 3.341332 1.139273 0.089275 16 6 0 1.255977 1.336996 0.380655 17 1 0 1.052603 2.419459 0.328057 18 6 0 1.354010 -1.370990 0.214009 19 1 0 1.243961 -2.451269 0.049394 20 6 0 0.890187 -0.798285 1.394754 21 1 0 0.433311 -1.420984 2.179066 22 6 0 0.824536 0.596442 1.476530 23 1 0 0.298575 1.079339 2.313994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571108 0.8584817 0.6514029 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7137773228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.016766 -0.001238 -0.003474 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509723860703E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 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 8 0.003006233 -0.001222719 0.000604764 2 6 0.003596647 -0.006508075 0.001155148 3 8 0.000456895 -0.000129607 -0.000242446 4 6 0.002756048 0.000680195 0.000420945 5 8 0.000041717 -0.000302784 -0.000534036 6 6 -0.004065767 0.000899656 -0.001598196 7 1 0.001270546 0.001036527 0.000954332 8 6 -0.006536091 0.005473772 -0.001418749 9 1 0.000220948 0.000144332 -0.000312366 10 6 0.001308085 -0.001387531 0.001344742 11 1 0.000334228 0.000471642 -0.000187389 12 1 -0.000484369 -0.000403730 0.000629581 13 6 -0.000303845 0.000722602 -0.000275851 14 1 0.001094050 0.000773000 0.000260208 15 1 -0.000372080 0.000074154 -0.000295817 16 6 -0.001768799 -0.000875082 -0.000622574 17 1 -0.000154707 0.000099210 0.000499540 18 6 -0.003205226 -0.001799593 -0.001432274 19 1 0.001329691 0.002350280 -0.000058636 20 6 -0.000285984 -0.001037338 0.000270889 21 1 0.000067744 0.000043109 -0.000074247 22 6 0.001740034 0.000873694 0.000843776 23 1 -0.000045997 0.000024286 0.000068657 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536091 RMS 0.001774816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008545940 RMS 0.000795690 Search for a saddle point. Step number 34 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 20 21 22 24 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07213 0.00070 0.00206 0.00320 0.00638 Eigenvalues --- 0.00937 0.00996 0.01063 0.01112 0.01405 Eigenvalues --- 0.01536 0.01712 0.01967 0.02088 0.02330 Eigenvalues --- 0.02391 0.02547 0.02782 0.02814 0.02949 Eigenvalues --- 0.03025 0.03234 0.03281 0.03449 0.03719 Eigenvalues --- 0.04173 0.04671 0.05230 0.05546 0.05766 Eigenvalues --- 0.07449 0.08366 0.08837 0.10480 0.10640 Eigenvalues --- 0.10705 0.12314 0.14678 0.15297 0.18002 Eigenvalues --- 0.26681 0.27639 0.28473 0.29591 0.31548 Eigenvalues --- 0.32044 0.32803 0.34550 0.35838 0.37260 Eigenvalues --- 0.38104 0.39664 0.41486 0.41921 0.43229 Eigenvalues --- 0.43742 0.46183 0.50804 0.55586 0.67008 Eigenvalues --- 0.76469 1.00486 1.09783 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.56014 -0.52804 0.22470 -0.12332 -0.11937 D103 D88 R23 D104 D91 1 0.11742 0.11707 0.10762 0.10615 0.10025 RFO step: Lambda0=9.380899284D-07 Lambda=-8.45111446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03138286 RMS(Int)= 0.00078817 Iteration 2 RMS(Cart)= 0.00076621 RMS(Int)= 0.00033987 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00033987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66176 0.00220 0.00000 0.00121 0.00140 2.66316 R2 2.66176 0.00183 0.00000 -0.00001 0.00024 2.66200 R3 2.30758 0.00008 0.00000 -0.00110 -0.00110 2.30648 R4 2.79107 0.00855 0.00000 0.02492 0.02479 2.81587 R5 2.30665 -0.00016 0.00000 -0.00025 -0.00025 2.30640 R6 2.80796 0.00398 0.00000 0.00914 0.00911 2.81707 R7 2.06542 0.00003 0.00000 0.00045 0.00036 2.06578 R8 2.66234 0.00026 0.00000 -0.00024 -0.00078 2.66156 R9 4.09280 0.00016 0.00000 -0.01465 -0.01435 4.07845 R10 4.14740 0.00004 0.00000 0.05404 0.05377 4.20116 R11 2.06667 -0.00005 0.00000 -0.00221 -0.00178 2.06489 R12 5.27579 -0.00004 0.00000 -0.04802 -0.04881 5.22698 R13 4.08374 0.00050 0.00000 0.01279 0.01241 4.09616 R14 4.25683 0.00013 0.00000 0.00950 0.00993 4.26676 R15 2.12717 0.00003 0.00000 0.00046 0.00046 2.12764 R16 2.12230 -0.00055 0.00000 -0.00050 -0.00067 2.12164 R17 2.88047 -0.00046 0.00000 -0.00190 -0.00180 2.87867 R18 2.82308 -0.00140 0.00000 -0.00575 -0.00547 2.81760 R19 2.12200 -0.00031 0.00000 -0.00258 -0.00157 2.12043 R20 2.12932 0.00000 0.00000 -0.00069 -0.00069 2.12863 R21 2.81562 0.00025 0.00000 0.00117 0.00118 2.81680 R22 2.08372 -0.00013 0.00000 -0.00115 -0.00115 2.08257 R23 2.62903 0.00134 0.00000 0.00407 0.00411 2.63314 R24 2.07544 0.00268 0.00000 0.00868 0.00868 2.08412 R25 2.63024 0.00054 0.00000 0.00262 0.00274 2.63298 R26 2.08010 0.00003 0.00000 -0.00013 -0.00013 2.07997 R27 2.64309 -0.00092 0.00000 -0.00321 -0.00304 2.64005 R28 2.07970 -0.00001 0.00000 0.00011 0.00011 2.07981 A1 1.88563 -0.00034 0.00000 -0.00123 -0.00122 1.88441 A2 2.02885 -0.00029 0.00000 -0.00082 -0.00065 2.02820 A3 1.90061 -0.00044 0.00000 0.00218 0.00182 1.90243 A4 2.35373 0.00073 0.00000 -0.00138 -0.00121 2.35252 A5 2.02948 -0.00094 0.00000 -0.00114 -0.00104 2.02844 A6 1.90014 0.00123 0.00000 0.00339 0.00319 1.90333 A7 2.35356 -0.00029 0.00000 -0.00226 -0.00217 2.35139 A8 2.11505 -0.00054 0.00000 -0.01714 -0.01728 2.09777 A9 1.86327 0.00015 0.00000 0.00319 0.00312 1.86638 A10 1.78506 0.00027 0.00000 -0.02419 -0.02358 1.76149 A11 2.18209 0.00047 0.00000 0.02047 0.02054 2.20263 A12 1.54591 -0.00021 0.00000 0.00158 0.00146 1.54737 A13 1.86673 -0.00022 0.00000 0.00727 0.00651 1.87324 A14 1.78374 -0.00038 0.00000 0.01119 0.01095 1.79469 A15 1.87471 -0.00060 0.00000 -0.00691 -0.00655 1.86816 A16 2.10833 0.00051 0.00000 0.00016 -0.00028 2.10806 A17 2.47076 0.00069 0.00000 0.03875 0.03837 2.50913 A18 1.72185 0.00034 0.00000 0.00732 0.00790 1.72975 A19 2.19628 0.00000 0.00000 0.00427 0.00424 2.20052 A20 1.80861 -0.00019 0.00000 -0.04000 -0.04012 1.76849 A21 1.88533 0.00006 0.00000 -0.00370 -0.00373 1.88160 A22 1.54710 -0.00011 0.00000 0.00220 0.00185 1.54895 A23 0.86548 -0.00002 0.00000 0.00706 0.00723 0.87271 A24 1.86132 -0.00019 0.00000 -0.00292 -0.00314 1.85818 A25 1.89568 0.00013 0.00000 0.00772 0.00793 1.90360 A26 1.87986 -0.00009 0.00000 -0.00283 -0.00250 1.87736 A27 1.92610 -0.00020 0.00000 -0.00947 -0.00909 1.91701 A28 1.91711 -0.00016 0.00000 0.00317 0.00315 1.92026 A29 1.97932 0.00047 0.00000 0.00415 0.00348 1.98280 A30 1.79023 0.00027 0.00000 -0.02394 -0.02401 1.76622 A31 1.92904 0.00015 0.00000 -0.00918 -0.00855 1.92048 A32 1.89946 -0.00002 0.00000 0.00263 0.00276 1.90222 A33 1.97932 -0.00016 0.00000 0.00188 0.00123 1.98055 A34 1.85773 -0.00003 0.00000 0.00037 0.00034 1.85807 A35 1.92516 0.00000 0.00000 0.00035 0.00008 1.92524 A36 1.86793 0.00005 0.00000 0.00441 0.00457 1.87249 A37 1.31402 0.00017 0.00000 0.02680 0.02659 1.34061 A38 1.68807 0.00015 0.00000 0.02837 0.02700 1.71506 A39 1.65987 -0.00014 0.00000 0.00014 -0.00025 1.65962 A40 1.69692 0.00016 0.00000 0.00944 0.00967 1.70659 A41 1.70190 -0.00001 0.00000 -0.01143 -0.01142 1.69047 A42 2.03395 0.00020 0.00000 0.00055 0.00037 2.03433 A43 2.08262 -0.00024 0.00000 0.00349 0.00365 2.08626 A44 2.09778 0.00003 0.00000 -0.00316 -0.00308 2.09471 A45 1.64068 0.00024 0.00000 0.01280 0.01247 1.65315 A46 1.71233 -0.00010 0.00000 0.00092 0.00111 1.71345 A47 1.67816 0.00012 0.00000 0.00656 0.00668 1.68484 A48 2.02745 -0.00004 0.00000 -0.00046 -0.00052 2.02692 A49 2.10492 -0.00003 0.00000 -0.00733 -0.00745 2.09748 A50 2.09264 -0.00002 0.00000 0.00040 0.00037 2.09301 A51 2.10598 -0.00015 0.00000 0.00000 0.00007 2.10605 A52 2.06638 0.00016 0.00000 -0.00200 -0.00215 2.06423 A53 2.09783 0.00000 0.00000 0.00204 0.00212 2.09996 A54 2.06031 -0.00021 0.00000 0.00287 0.00263 2.06294 A55 2.11070 0.00010 0.00000 -0.00316 -0.00303 2.10767 A56 2.09957 0.00011 0.00000 0.00033 0.00045 2.10002 D1 3.13548 -0.00006 0.00000 -0.01085 -0.01049 3.12499 D2 -0.00445 0.00002 0.00000 -0.00430 -0.00420 -0.00865 D3 3.13014 0.00010 0.00000 0.02168 0.02156 -3.13149 D4 -0.01259 0.00006 0.00000 0.01597 0.01566 0.00307 D5 0.02056 -0.00007 0.00000 -0.00955 -0.00940 0.01116 D6 2.71413 -0.00028 0.00000 -0.01351 -0.01350 2.70063 D7 -2.46490 0.00044 0.00000 0.03164 0.03323 -2.43166 D8 -1.93539 -0.00010 0.00000 -0.00644 -0.00656 -1.94195 D9 -3.11893 0.00004 0.00000 -0.00127 -0.00145 -3.12038 D10 -0.42536 -0.00017 0.00000 -0.00522 -0.00555 -0.43091 D11 0.67880 0.00055 0.00000 0.03992 0.04118 0.71998 D12 1.20831 0.00000 0.00000 0.00184 0.00138 1.20970 D13 -2.62729 -0.00038 0.00000 -0.04075 -0.04018 -2.66746 D14 0.02540 -0.00007 0.00000 -0.02174 -0.02144 0.00395 D15 1.98298 -0.00015 0.00000 -0.02258 -0.02288 1.96010 D16 0.51287 -0.00044 0.00000 -0.04798 -0.04762 0.46524 D17 -3.11763 -0.00013 0.00000 -0.02897 -0.02889 3.13666 D18 -1.16005 -0.00021 0.00000 -0.02981 -0.03033 -1.19038 D19 -2.53747 0.00000 0.00000 0.04880 0.04790 -2.48956 D20 1.18549 -0.00019 0.00000 0.03412 0.03351 1.21900 D21 -0.73093 0.00013 0.00000 0.01930 0.01937 -0.71157 D22 -0.02730 0.00011 0.00000 0.01874 0.01837 -0.00894 D23 -2.69204 0.00018 0.00000 0.02453 0.02447 -2.66757 D24 2.71342 0.00022 0.00000 0.02087 0.02097 2.73440 D25 1.81468 0.00028 0.00000 0.02254 0.02298 1.83766 D26 2.60145 0.00007 0.00000 0.02494 0.02454 2.62599 D27 -0.06328 0.00014 0.00000 0.03073 0.03065 -0.03264 D28 -0.94101 0.00018 0.00000 0.02707 0.02715 -0.91386 D29 -1.83975 0.00024 0.00000 0.02874 0.02916 -1.81059 D30 -1.92801 -0.00016 0.00000 0.04158 0.04089 -1.88711 D31 1.69045 -0.00009 0.00000 0.04738 0.04700 1.73744 D32 0.81272 -0.00005 0.00000 0.04371 0.04350 0.85622 D33 -0.08602 0.00000 0.00000 0.04538 0.04551 -0.04051 D34 -2.99804 -0.00013 0.00000 -0.02819 -0.02819 -3.02623 D35 1.24033 -0.00012 0.00000 -0.03037 -0.03033 1.21000 D36 -0.87941 -0.00010 0.00000 -0.03251 -0.03253 -0.91194 D37 1.16205 0.00045 0.00000 -0.00840 -0.00855 1.15350 D38 -0.88276 0.00046 0.00000 -0.01059 -0.01068 -0.89345 D39 -3.00251 0.00047 0.00000 -0.01272 -0.01288 -3.01539 D40 -1.04304 0.00007 0.00000 -0.03214 -0.03229 -1.07533 D41 -3.08785 0.00008 0.00000 -0.03433 -0.03443 -3.12228 D42 1.07559 0.00009 0.00000 -0.03646 -0.03663 1.03896 D43 0.46036 0.00035 0.00000 -0.03858 -0.03843 0.42193 D44 1.34452 -0.00081 0.00000 -0.08320 -0.08430 1.26022 D45 -1.15487 -0.00020 0.00000 -0.04882 -0.04847 -1.20334 D46 0.62923 0.00003 0.00000 -0.02049 -0.02036 0.60887 D47 3.12139 -0.00073 0.00000 -0.04343 -0.04273 3.07865 D48 -1.10910 -0.00052 0.00000 -0.04126 -0.04076 -1.14985 D49 1.01802 -0.00045 0.00000 -0.04496 -0.04438 0.97364 D50 1.17391 -0.00023 0.00000 -0.03781 -0.03772 1.13619 D51 -3.05657 -0.00003 0.00000 -0.03564 -0.03574 -3.09232 D52 -0.92946 0.00004 0.00000 -0.03934 -0.03937 -0.96882 D53 -1.05063 -0.00020 0.00000 -0.04245 -0.04217 -1.09279 D54 1.00208 0.00000 0.00000 -0.04028 -0.04019 0.96188 D55 3.12919 0.00007 0.00000 -0.04398 -0.04382 3.08538 D56 -0.44528 0.00008 0.00000 0.01085 0.01090 -0.43438 D57 1.60742 0.00028 0.00000 0.01301 0.01287 1.62030 D58 -2.54864 0.00035 0.00000 0.00931 0.00925 -2.53939 D59 2.54759 -0.00036 0.00000 0.02194 0.02198 2.56957 D60 -1.67971 -0.00042 0.00000 0.02441 0.02479 -1.65491 D61 0.51518 -0.00007 0.00000 0.02526 0.02504 0.54022 D62 1.89840 0.00005 0.00000 0.06394 0.06431 1.96271 D63 -0.13577 0.00001 0.00000 0.06716 0.06713 -0.06864 D64 -2.21259 0.00006 0.00000 0.05864 0.05869 -2.15390 D65 -0.13623 0.00031 0.00000 0.06829 0.06862 -0.06760 D66 -2.17040 0.00027 0.00000 0.07151 0.07144 -2.09896 D67 2.03597 0.00031 0.00000 0.06299 0.06300 2.09897 D68 -2.29554 0.00032 0.00000 0.06834 0.06891 -2.22663 D69 1.95347 0.00028 0.00000 0.07157 0.07173 2.02521 D70 -0.12334 0.00033 0.00000 0.06304 0.06329 -0.06005 D71 -2.91309 0.00035 0.00000 -0.02738 -0.02750 -2.94059 D72 -1.14915 0.00035 0.00000 -0.01983 -0.01991 -1.16906 D73 1.63232 0.00007 0.00000 -0.04166 -0.04158 1.59074 D74 -0.89237 -0.00001 0.00000 -0.03074 -0.03095 -0.92332 D75 0.87157 -0.00001 0.00000 -0.02320 -0.02335 0.84822 D76 -2.63015 -0.00029 0.00000 -0.04503 -0.04503 -2.67517 D77 1.27185 -0.00005 0.00000 -0.03770 -0.03791 1.23394 D78 3.03579 -0.00005 0.00000 -0.03016 -0.03032 3.00547 D79 -0.46593 -0.00033 0.00000 -0.05199 -0.05199 -0.51792 D80 1.43722 -0.00015 0.00000 0.01450 0.01414 1.45135 D81 1.51400 -0.00002 0.00000 0.04591 0.04547 1.55947 D82 -2.78608 -0.00011 0.00000 0.01296 0.01308 -2.77299 D83 -2.70929 0.00002 0.00000 0.04437 0.04442 -2.66488 D84 -0.76563 -0.00006 0.00000 0.01854 0.01871 -0.74692 D85 -0.68885 0.00007 0.00000 0.04995 0.05004 -0.63880 D86 -1.12038 -0.00015 0.00000 -0.03259 -0.03252 -1.15290 D87 -2.87802 -0.00030 0.00000 -0.04347 -0.04343 -2.92145 D88 0.65250 -0.00029 0.00000 -0.04511 -0.04525 0.60725 D89 1.05392 -0.00006 0.00000 -0.04305 -0.04282 1.01109 D90 -0.70372 -0.00021 0.00000 -0.05392 -0.05373 -0.75745 D91 2.82680 -0.00021 0.00000 -0.05557 -0.05555 2.77124 D92 3.06796 -0.00006 0.00000 -0.03999 -0.03983 3.02813 D93 1.31032 -0.00021 0.00000 -0.05086 -0.05074 1.25959 D94 -1.44234 -0.00021 0.00000 -0.05251 -0.05256 -1.49490 D95 1.15004 -0.00013 0.00000 -0.00104 -0.00129 1.14874 D96 -1.82210 -0.00013 0.00000 -0.00140 -0.00167 -1.82377 D97 -0.59868 0.00010 0.00000 0.00478 0.00497 -0.59372 D98 2.71236 0.00009 0.00000 0.00442 0.00459 2.71696 D99 2.94626 0.00007 0.00000 0.00216 0.00223 2.94849 D100 -0.02588 0.00006 0.00000 0.00180 0.00186 -0.02402 D101 1.82326 -0.00016 0.00000 -0.00469 -0.00447 1.81879 D102 -1.14619 -0.00026 0.00000 -0.00516 -0.00496 -1.15115 D103 -2.74327 0.00019 0.00000 0.01299 0.01276 -2.73051 D104 0.57047 0.00009 0.00000 0.01251 0.01227 0.58274 D105 0.02486 -0.00010 0.00000 -0.00991 -0.00999 0.01486 D106 -2.94459 -0.00020 0.00000 -0.01038 -0.01049 -2.95508 D107 -0.02468 0.00011 0.00000 0.01106 0.01103 -0.01365 D108 2.94858 0.00012 0.00000 0.01106 0.01105 2.95963 D109 -2.99495 0.00003 0.00000 0.01079 0.01074 -2.98421 D110 -0.02169 0.00004 0.00000 0.01079 0.01076 -0.01093 Item Value Threshold Converged? Maximum Force 0.008546 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.119798 0.001800 NO RMS Displacement 0.031378 0.001200 NO Predicted change in Energy=-4.873281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.630404 0.557362 -3.385578 2 6 0 -9.949619 0.086005 -3.539118 3 8 0 -10.086785 -1.125822 -3.587761 4 6 0 -8.670750 1.965397 -3.372679 5 8 0 -7.597368 2.534589 -3.256588 6 6 0 -10.084898 2.413084 -3.521131 7 1 0 -10.309816 3.385217 -3.967648 8 6 0 -10.875260 1.251183 -3.616084 9 1 0 -11.838117 1.167761 -4.125912 10 6 0 -11.899012 3.513732 -1.815849 11 1 0 -12.277845 4.171489 -0.984294 12 1 0 -12.044213 4.089779 -2.768525 13 6 0 -12.725241 2.234517 -1.854220 14 1 0 -13.339072 2.201348 -2.792935 15 1 0 -13.454757 2.243487 -0.995993 16 6 0 -11.907018 0.995086 -1.727075 17 1 0 -12.413014 0.044457 -1.961127 18 6 0 -10.445989 3.279103 -1.577541 19 1 0 -9.789444 4.159996 -1.673964 20 6 0 -10.027142 2.178288 -0.833168 21 1 0 -9.050215 2.182269 -0.326135 22 6 0 -10.773694 1.000371 -0.916451 23 1 0 -10.386050 0.065145 -0.484728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409284 0.000000 3 O 2.234957 1.220535 0.000000 4 C 1.408672 2.279325 3.406912 0.000000 5 O 2.234553 3.407121 4.439085 1.220493 0.000000 6 C 2.361701 2.331077 3.539534 1.490730 2.504506 7 H 3.340058 3.346368 4.532497 2.248647 2.930281 8 C 2.360910 1.490092 2.504526 2.330067 3.538494 9 H 3.348149 2.254095 2.935523 3.351984 4.539591 10 C 4.678458 4.303382 5.286710 3.904194 4.640968 11 H 5.668501 5.351536 6.296054 4.856167 5.454321 12 H 4.951042 4.583813 5.630735 4.032152 4.736164 13 C 4.682478 3.893464 4.610694 4.337862 5.324637 14 H 5.022496 4.064462 4.720083 4.710096 5.770024 15 H 5.641588 4.838203 5.423352 5.349084 6.285223 16 C 3.698437 2.818038 3.357626 3.758051 4.825200 17 H 4.074342 2.925764 3.070315 4.437007 5.573994 18 C 3.738077 3.780217 4.855243 2.846018 3.389416 19 H 4.153549 4.483510 5.629468 2.992219 3.154654 20 C 3.330627 3.421377 4.302148 2.886908 3.450176 21 H 3.489521 3.940370 4.759848 3.077736 3.289748 22 C 3.299475 2.897162 3.482590 3.374419 4.233096 23 H 3.426295 3.085483 3.337181 3.859206 4.643070 6 7 8 9 10 6 C 0.000000 7 H 1.093164 0.000000 8 C 1.408439 2.235492 0.000000 9 H 2.233912 2.697751 1.092693 0.000000 10 C 2.722209 2.678114 3.067253 3.292974 0.000000 11 H 3.786363 3.659475 4.173937 4.368696 1.125896 12 H 2.686380 2.223159 3.184719 3.228493 1.122722 13 C 3.127602 3.409540 2.737433 2.661868 1.523325 14 H 3.341369 3.458018 2.766000 2.257874 2.179638 15 H 4.214385 4.474923 3.808327 3.683355 2.169339 16 C 2.923948 3.644714 2.167594 2.406030 2.520222 17 H 3.669350 4.428345 2.561202 2.505715 3.510153 18 C 2.158221 2.396333 2.907299 3.590261 1.491012 19 H 2.559497 2.476299 3.662243 4.377509 2.210897 20 C 2.698817 3.370689 3.053432 3.891395 2.500594 21 H 3.366281 4.036619 3.875755 4.820781 3.479610 22 C 3.042130 3.900316 2.713160 3.385506 2.896936 23 H 3.850098 4.812423 3.383992 4.072159 3.994206 11 12 13 14 15 11 H 0.000000 12 H 1.801316 0.000000 13 C 2.169976 2.177556 0.000000 14 H 2.877297 2.289854 1.122084 0.000000 15 H 2.258860 2.922379 1.126423 1.801155 0.000000 16 C 3.283104 3.268113 1.490585 2.154507 2.118604 17 H 4.243214 4.141562 2.214786 2.490314 2.617718 18 C 2.122261 2.151733 2.522440 3.317931 3.234716 19 H 2.582231 2.507385 3.515519 4.205741 4.191321 20 C 3.010208 3.386440 2.885385 3.848389 3.432099 21 H 3.848086 4.309047 3.980401 4.947702 4.455609 22 C 3.510422 3.819534 2.492201 3.397749 2.956310 23 H 4.548682 4.915578 3.471815 4.314107 3.797832 16 17 18 19 20 16 C 0.000000 17 H 1.102047 0.000000 18 C 2.715456 3.805162 0.000000 19 H 3.808359 4.889095 1.102870 0.000000 20 C 2.394362 3.393804 1.393312 2.165781 0.000000 21 H 3.396080 4.307187 2.171922 2.504896 1.100675 22 C 1.393400 2.166215 2.395214 3.394968 1.397055 23 H 2.172915 2.507741 3.395196 4.305581 2.171542 21 22 23 21 H 0.000000 22 C 2.171575 0.000000 23 H 2.508350 1.100591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.156934 0.011635 0.216180 2 6 0 -1.461225 1.146486 -0.246619 3 8 0 -1.938563 2.229737 0.050740 4 6 0 -1.474000 -1.132794 -0.240152 5 8 0 -1.959046 -2.209264 0.068956 6 6 0 -0.282863 -0.706553 -1.028687 7 1 0 0.117215 -1.353795 -1.813557 8 6 0 -0.271356 0.701837 -1.025640 9 1 0 0.165082 1.343467 -1.794931 10 6 0 2.397234 -0.734421 -0.552532 11 1 0 3.381731 -1.129390 -0.175162 12 1 0 2.312781 -1.060932 -1.623402 13 6 0 2.408846 0.786903 -0.475347 14 1 0 2.401560 1.224320 -1.508636 15 1 0 3.370298 1.122134 0.006377 16 6 0 1.289253 1.349071 0.332318 17 1 0 1.118464 2.434637 0.249334 18 6 0 1.318035 -1.365273 0.260162 19 1 0 1.185589 -2.452577 0.131517 20 6 0 0.856971 -0.741087 1.417370 21 1 0 0.372195 -1.324554 2.214894 22 6 0 0.833986 0.655357 1.451717 23 1 0 0.322141 1.182668 2.271020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579609 0.8577482 0.6507162 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5828133538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010143 0.001269 0.002977 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514297981897E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 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 8 -0.000374770 0.000101378 0.000081390 2 6 -0.000523789 0.001006992 -0.000104113 3 8 -0.000076449 0.000014709 0.000030526 4 6 -0.000495539 0.000103639 -0.000008219 5 8 0.000029193 0.000037469 -0.000128299 6 6 0.000635322 -0.000396635 -0.000254953 7 1 -0.000228814 0.000035313 0.000227221 8 6 0.000683480 -0.000728252 0.000407556 9 1 0.000091516 -0.000205384 0.000014932 10 6 -0.000005023 -0.000197493 -0.000007874 11 1 0.000000070 -0.000044640 0.000019331 12 1 0.000063664 0.000150745 0.000177844 13 6 0.000251935 -0.000087124 0.000138976 14 1 0.000308612 -0.000053959 -0.000141330 15 1 -0.000126471 -0.000055838 -0.000134954 16 6 0.000497586 0.000441496 0.000028465 17 1 -0.000231662 0.000058335 0.000037519 18 6 -0.000016338 0.000027516 -0.000110431 19 1 -0.000161135 -0.000258719 0.000028014 20 6 0.000022965 0.000264408 -0.000100482 21 1 0.000006153 0.000004813 0.000001918 22 6 -0.000329376 -0.000213087 -0.000243359 23 1 -0.000021132 -0.000005683 0.000040322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006992 RMS 0.000267420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262970 RMS 0.000124501 Search for a saddle point. Step number 35 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 11 20 21 25 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07303 0.00016 0.00096 0.00457 0.00625 Eigenvalues --- 0.00939 0.00977 0.01097 0.01129 0.01401 Eigenvalues --- 0.01529 0.01707 0.01984 0.02090 0.02348 Eigenvalues --- 0.02393 0.02544 0.02787 0.02837 0.02955 Eigenvalues --- 0.03040 0.03248 0.03289 0.03449 0.03727 Eigenvalues --- 0.04185 0.04679 0.05235 0.05531 0.05773 Eigenvalues --- 0.07458 0.08397 0.08878 0.10483 0.10664 Eigenvalues --- 0.10721 0.12322 0.14712 0.15310 0.18055 Eigenvalues --- 0.26751 0.27783 0.28485 0.29648 0.31691 Eigenvalues --- 0.31999 0.32850 0.34623 0.36114 0.37296 Eigenvalues --- 0.38171 0.39688 0.41496 0.41925 0.43260 Eigenvalues --- 0.43757 0.46266 0.50951 0.55655 0.67168 Eigenvalues --- 0.76530 1.00487 1.09787 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D88 1 -0.56088 -0.52755 0.22501 -0.12556 0.12182 D97 D103 D91 D104 R23 1 -0.12140 0.11891 0.10761 0.10745 0.10661 RFO step: Lambda0=5.867325272D-08 Lambda=-3.30789909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05452242 RMS(Int)= 0.00285403 Iteration 2 RMS(Cart)= 0.00281215 RMS(Int)= 0.00093380 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00093378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00026 0.00000 -0.00206 -0.00194 2.66122 R2 2.66200 -0.00019 0.00000 0.00096 0.00124 2.66325 R3 2.30648 -0.00001 0.00000 0.00072 0.00072 2.30720 R4 2.81587 -0.00126 0.00000 -0.01337 -0.01359 2.80228 R5 2.30640 0.00003 0.00000 0.00065 0.00065 2.30705 R6 2.81707 -0.00067 0.00000 -0.01202 -0.01196 2.80512 R7 2.06578 0.00000 0.00000 -0.00046 -0.00027 2.06551 R8 2.66156 -0.00013 0.00000 -0.00012 -0.00166 2.65991 R9 4.07845 -0.00006 0.00000 0.02179 0.02105 4.09949 R10 4.20116 -0.00004 0.00000 0.01143 0.01259 4.21375 R11 2.06489 -0.00010 0.00000 0.00156 0.00243 2.06732 R12 5.22698 -0.00018 0.00000 -0.18121 -0.18508 5.04191 R13 4.09616 -0.00011 0.00000 -0.03450 -0.03423 4.06193 R14 4.26676 -0.00006 0.00000 -0.12182 -0.11970 4.14707 R15 2.12764 -0.00001 0.00000 0.00085 0.00085 2.12849 R16 2.12164 -0.00008 0.00000 -0.00238 -0.00210 2.11953 R17 2.87867 -0.00020 0.00000 -0.00365 -0.00314 2.87552 R18 2.81760 -0.00018 0.00000 -0.00291 -0.00258 2.81502 R19 2.12043 -0.00006 0.00000 0.00068 0.00230 2.12273 R20 2.12863 -0.00002 0.00000 -0.00134 -0.00134 2.12729 R21 2.81680 -0.00024 0.00000 0.00061 0.00007 2.81687 R22 2.08257 0.00005 0.00000 0.00254 0.00254 2.08510 R23 2.63314 -0.00036 0.00000 -0.00344 -0.00304 2.63010 R24 2.08412 -0.00031 0.00000 -0.00552 -0.00552 2.07860 R25 2.63298 -0.00021 0.00000 -0.00251 -0.00215 2.63083 R26 2.07997 0.00001 0.00000 -0.00015 -0.00015 2.07982 R27 2.64005 0.00010 0.00000 0.00122 0.00202 2.64207 R28 2.07981 0.00001 0.00000 0.00006 0.00006 2.07988 A1 1.88441 0.00000 0.00000 -0.00032 -0.00041 1.88400 A2 2.02820 0.00006 0.00000 0.00111 0.00138 2.02958 A3 1.90243 0.00005 0.00000 0.00103 0.00049 1.90292 A4 2.35252 -0.00011 0.00000 -0.00212 -0.00186 2.35066 A5 2.02844 0.00012 0.00000 0.00008 0.00014 2.02857 A6 1.90333 -0.00018 0.00000 -0.00298 -0.00310 1.90023 A7 2.35139 0.00006 0.00000 0.00291 0.00297 2.35436 A8 2.09777 0.00000 0.00000 0.01552 0.01559 2.11336 A9 1.86638 0.00002 0.00000 0.00326 0.00306 1.86945 A10 1.76149 0.00002 0.00000 -0.02685 -0.02526 1.73623 A11 2.20263 0.00000 0.00000 -0.00275 -0.00293 2.19970 A12 1.54737 -0.00003 0.00000 -0.01218 -0.01246 1.53491 A13 1.87324 -0.00003 0.00000 0.00745 0.00606 1.87930 A14 1.79469 0.00002 0.00000 0.07409 0.07111 1.86581 A15 1.86816 0.00010 0.00000 -0.00091 -0.00010 1.86806 A16 2.10806 -0.00010 0.00000 -0.01286 -0.01298 2.09508 A17 2.50913 -0.00007 0.00000 0.08132 0.08268 2.59181 A18 1.72975 -0.00002 0.00000 0.03506 0.03626 1.76601 A19 2.20052 0.00001 0.00000 0.00272 0.00185 2.20237 A20 1.76849 -0.00003 0.00000 -0.06497 -0.06715 1.70134 A21 1.88160 -0.00001 0.00000 -0.00625 -0.00715 1.87445 A22 1.54895 0.00000 0.00000 -0.00426 -0.00457 1.54439 A23 0.87271 -0.00003 0.00000 0.02718 0.02775 0.90047 A24 1.85818 -0.00003 0.00000 -0.00215 -0.00186 1.85632 A25 1.90360 0.00000 0.00000 0.00022 0.00013 1.90373 A26 1.87736 0.00002 0.00000 -0.00273 -0.00177 1.87560 A27 1.91701 0.00003 0.00000 0.00352 0.00492 1.92193 A28 1.92026 -0.00001 0.00000 0.00234 0.00146 1.92172 A29 1.98280 -0.00001 0.00000 -0.00142 -0.00302 1.97978 A30 1.76622 -0.00001 0.00000 -0.04282 -0.04598 1.72024 A31 1.92048 -0.00002 0.00000 -0.00240 0.00024 1.92073 A32 1.90222 0.00002 0.00000 0.00379 0.00402 1.90625 A33 1.98055 0.00002 0.00000 0.00338 0.00071 1.98126 A34 1.85807 -0.00003 0.00000 -0.00117 -0.00196 1.85612 A35 1.92524 0.00000 0.00000 -0.00962 -0.01043 1.91481 A36 1.87249 0.00000 0.00000 0.00616 0.00756 1.88005 A37 1.34061 0.00002 0.00000 0.05756 0.05723 1.39784 A38 1.71506 0.00001 0.00000 0.06200 0.05882 1.77388 A39 1.65962 0.00005 0.00000 -0.00781 -0.00969 1.64993 A40 1.70659 0.00000 0.00000 0.00617 0.00694 1.71354 A41 1.69047 0.00000 0.00000 0.00186 0.00239 1.69287 A42 2.03433 -0.00008 0.00000 -0.01665 -0.01698 2.01735 A43 2.08626 0.00005 0.00000 0.01402 0.01443 2.10069 A44 2.09471 0.00001 0.00000 0.00250 0.00262 2.09732 A45 1.65315 0.00005 0.00000 0.00367 0.00163 1.65477 A46 1.71345 -0.00001 0.00000 -0.00893 -0.00862 1.70483 A47 1.68484 -0.00002 0.00000 0.00575 0.00682 1.69165 A48 2.02692 -0.00001 0.00000 0.00406 0.00453 2.03145 A49 2.09748 0.00000 0.00000 -0.00708 -0.00745 2.09003 A50 2.09301 -0.00001 0.00000 0.00270 0.00285 2.09586 A51 2.10605 0.00002 0.00000 0.00243 0.00275 2.10880 A52 2.06423 -0.00004 0.00000 -0.00177 -0.00251 2.06172 A53 2.09996 0.00002 0.00000 0.00045 0.00083 2.10079 A54 2.06294 -0.00004 0.00000 -0.00110 -0.00177 2.06116 A55 2.10767 0.00001 0.00000 0.00037 0.00074 2.10841 A56 2.10002 0.00003 0.00000 0.00081 0.00113 2.10115 D1 3.12499 -0.00002 0.00000 -0.00163 -0.00116 3.12383 D2 -0.00865 -0.00002 0.00000 -0.00350 -0.00320 -0.01185 D3 -3.13149 0.00004 0.00000 0.01120 0.01073 -3.12075 D4 0.00307 0.00004 0.00000 0.01194 0.01156 0.01462 D5 0.01116 -0.00001 0.00000 -0.00671 -0.00679 0.00437 D6 2.70063 0.00002 0.00000 -0.02719 -0.02711 2.67352 D7 -2.43166 -0.00004 0.00000 -0.00004 0.00122 -2.43044 D8 -1.94195 -0.00002 0.00000 -0.01349 -0.01357 -1.95552 D9 -3.12038 -0.00001 0.00000 -0.00911 -0.00939 -3.12976 D10 -0.43091 0.00001 0.00000 -0.02958 -0.02970 -0.46061 D11 0.71998 -0.00005 0.00000 -0.00243 -0.00137 0.71861 D12 1.20970 -0.00002 0.00000 -0.01589 -0.01617 1.19353 D13 -2.66746 -0.00009 0.00000 -0.04461 -0.04506 -2.71252 D14 0.00395 -0.00005 0.00000 -0.01619 -0.01587 -0.01191 D15 1.96010 -0.00007 0.00000 -0.01787 -0.01845 1.94165 D16 0.46524 -0.00008 0.00000 -0.04371 -0.04404 0.42120 D17 3.13666 -0.00004 0.00000 -0.01529 -0.01485 3.12181 D18 -1.19038 -0.00006 0.00000 -0.01696 -0.01743 -1.20781 D19 -2.48956 0.00007 0.00000 0.10171 0.10235 -2.38721 D20 1.21900 0.00001 0.00000 0.06419 0.06413 1.28313 D21 -0.71157 0.00007 0.00000 0.06488 0.06677 -0.64480 D22 -0.00894 0.00003 0.00000 0.01351 0.01342 0.00448 D23 -2.66757 0.00004 0.00000 0.04067 0.04036 -2.62721 D24 2.73440 0.00001 0.00000 0.06233 0.06240 2.79679 D25 1.83766 0.00005 0.00000 0.05009 0.05133 1.88899 D26 2.62599 0.00008 0.00000 0.05068 0.05105 2.67705 D27 -0.03264 0.00008 0.00000 0.07784 0.07799 0.04536 D28 -0.91386 0.00006 0.00000 0.09950 0.10004 -0.81382 D29 -1.81059 0.00009 0.00000 0.08726 0.08896 -1.72163 D30 -1.88711 0.00002 0.00000 0.03930 0.03810 -1.84901 D31 1.73744 0.00002 0.00000 0.06646 0.06504 1.80248 D32 0.85622 -0.00001 0.00000 0.08812 0.08708 0.94330 D33 -0.04051 0.00003 0.00000 0.07588 0.07601 0.03549 D34 -3.02623 -0.00002 0.00000 -0.05482 -0.05443 -3.08066 D35 1.21000 -0.00003 0.00000 -0.05824 -0.05795 1.15205 D36 -0.91194 -0.00002 0.00000 -0.06042 -0.06058 -0.97252 D37 1.15350 -0.00002 0.00000 -0.06580 -0.06607 1.08743 D38 -0.89345 -0.00003 0.00000 -0.06922 -0.06960 -0.96305 D39 -3.01539 -0.00001 0.00000 -0.07140 -0.07222 -3.08762 D40 -1.07533 -0.00001 0.00000 -0.05985 -0.05951 -1.13484 D41 -3.12228 -0.00001 0.00000 -0.06327 -0.06304 3.09786 D42 1.03896 0.00000 0.00000 -0.06545 -0.06566 0.97330 D43 0.42193 -0.00007 0.00000 -0.13575 -0.13607 0.28587 D44 1.26022 0.00001 0.00000 -0.07972 -0.08048 1.17974 D45 -1.20334 -0.00005 0.00000 -0.08358 -0.08179 -1.28513 D46 0.60887 -0.00004 0.00000 -0.03881 -0.03861 0.57026 D47 3.07865 0.00006 0.00000 -0.04210 -0.04094 3.03772 D48 -1.14985 -0.00002 0.00000 -0.05966 -0.05910 -1.20896 D49 0.97364 0.00000 0.00000 -0.05525 -0.05422 0.91942 D50 1.13619 -0.00004 0.00000 -0.05353 -0.05351 1.08268 D51 -3.09232 -0.00012 0.00000 -0.07109 -0.07168 3.11919 D52 -0.96882 -0.00010 0.00000 -0.06667 -0.06680 -1.03562 D53 -1.09279 -0.00004 0.00000 -0.05341 -0.05222 -1.14501 D54 0.96188 -0.00012 0.00000 -0.07097 -0.07038 0.89150 D55 3.08538 -0.00010 0.00000 -0.06656 -0.06550 3.01988 D56 -0.43438 0.00000 0.00000 0.01984 0.02067 -0.41371 D57 1.62030 -0.00008 0.00000 0.00228 0.00251 1.62280 D58 -2.53939 -0.00006 0.00000 0.00669 0.00739 -2.53201 D59 2.56957 0.00005 0.00000 0.09718 0.09634 2.66590 D60 -1.65491 0.00005 0.00000 0.09808 0.09803 -1.55689 D61 0.54022 0.00004 0.00000 0.10040 0.09870 0.63892 D62 1.96271 0.00002 0.00000 0.13369 0.13427 2.09698 D63 -0.06864 0.00006 0.00000 0.13425 0.13416 0.06552 D64 -2.15390 0.00002 0.00000 0.12166 0.12129 -2.03261 D65 -0.06760 0.00004 0.00000 0.13416 0.13365 0.06605 D66 -2.09896 0.00007 0.00000 0.13473 0.13355 -1.96541 D67 2.09897 0.00004 0.00000 0.12214 0.12067 2.21965 D68 -2.22663 0.00004 0.00000 0.12944 0.13016 -2.09646 D69 2.02521 0.00008 0.00000 0.13001 0.13006 2.15526 D70 -0.06005 0.00004 0.00000 0.11742 0.11719 0.05714 D71 -2.94059 -0.00002 0.00000 -0.08226 -0.08209 -3.02268 D72 -1.16906 0.00000 0.00000 -0.08969 -0.09015 -1.25921 D73 1.59074 -0.00003 0.00000 -0.08988 -0.08961 1.50113 D74 -0.92332 -0.00005 0.00000 -0.08510 -0.08451 -1.00783 D75 0.84822 -0.00003 0.00000 -0.09254 -0.09258 0.75564 D76 -2.67517 -0.00006 0.00000 -0.09273 -0.09203 -2.76721 D77 1.23394 -0.00003 0.00000 -0.07974 -0.07914 1.15480 D78 3.00547 -0.00001 0.00000 -0.08717 -0.08720 2.91827 D79 -0.51792 -0.00004 0.00000 -0.08736 -0.08666 -0.60458 D80 1.45135 0.00004 0.00000 0.03741 0.03565 1.48700 D81 1.55947 0.00006 0.00000 0.09306 0.09299 1.65246 D82 -2.77299 0.00004 0.00000 0.03998 0.03944 -2.73355 D83 -2.66488 0.00006 0.00000 0.09564 0.09678 -2.56810 D84 -0.74692 0.00002 0.00000 0.04171 0.04199 -0.70493 D85 -0.63880 0.00005 0.00000 0.09737 0.09933 -0.53948 D86 -1.15290 -0.00003 0.00000 -0.08527 -0.08526 -1.23816 D87 -2.92145 -0.00004 0.00000 -0.08497 -0.08497 -3.00642 D88 0.60725 0.00001 0.00000 -0.08495 -0.08547 0.52178 D89 1.01109 -0.00004 0.00000 -0.09338 -0.09242 0.91868 D90 -0.75745 -0.00005 0.00000 -0.09307 -0.09213 -0.84959 D91 2.77124 0.00000 0.00000 -0.09306 -0.09263 2.67862 D92 3.02813 -0.00007 0.00000 -0.09634 -0.09601 2.93213 D93 1.25959 -0.00008 0.00000 -0.09603 -0.09572 1.16386 D94 -1.49490 -0.00003 0.00000 -0.09602 -0.09622 -1.59112 D95 1.14874 0.00004 0.00000 0.00178 0.00077 1.14951 D96 -1.82377 0.00002 0.00000 0.00116 0.00004 -1.82372 D97 -0.59372 -0.00003 0.00000 0.00673 0.00752 -0.58620 D98 2.71696 -0.00005 0.00000 0.00611 0.00679 2.72375 D99 2.94849 0.00005 0.00000 0.01088 0.01118 2.95967 D100 -0.02402 0.00002 0.00000 0.01026 0.01046 -0.01356 D101 1.81879 -0.00002 0.00000 0.00988 0.01075 1.82953 D102 -1.15115 -0.00005 0.00000 0.00259 0.00351 -1.14764 D103 -2.73051 0.00003 0.00000 0.01620 0.01517 -2.71534 D104 0.58274 0.00000 0.00000 0.00891 0.00793 0.59067 D105 0.01486 0.00000 0.00000 0.01618 0.01598 0.03084 D106 -2.95508 -0.00003 0.00000 0.00889 0.00875 -2.94633 D107 -0.01365 0.00002 0.00000 0.03073 0.03045 0.01680 D108 2.95963 0.00005 0.00000 0.03131 0.03113 2.99076 D109 -2.98421 -0.00001 0.00000 0.02326 0.02305 -2.96116 D110 -0.01093 0.00002 0.00000 0.02384 0.02374 0.01280 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.233858 0.001800 NO RMS Displacement 0.054438 0.001200 NO Predicted change in Energy=-2.663785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.610265 0.597085 -3.389056 2 6 0 -9.914340 0.078395 -3.505374 3 8 0 -10.013137 -1.138457 -3.517636 4 6 0 -8.698246 2.003398 -3.416585 5 8 0 -7.641896 2.611544 -3.347855 6 6 0 -10.125593 2.393003 -3.536338 7 1 0 -10.413565 3.356734 -3.964105 8 6 0 -10.876023 1.203616 -3.595057 9 1 0 -11.831633 1.067581 -4.109931 10 6 0 -11.876500 3.528238 -1.772014 11 1 0 -12.238417 4.117384 -0.882868 12 1 0 -12.029117 4.184164 -2.668939 13 6 0 -12.709797 2.261675 -1.901955 14 1 0 -13.231418 2.244238 -2.896646 15 1 0 -13.519323 2.268810 -1.119745 16 6 0 -11.920248 1.009588 -1.726313 17 1 0 -12.459261 0.071824 -1.944329 18 6 0 -10.424190 3.263935 -1.572047 19 1 0 -9.749843 4.125019 -1.688995 20 6 0 -10.019010 2.155471 -0.833615 21 1 0 -9.037422 2.137353 -0.336160 22 6 0 -10.796715 0.995802 -0.904996 23 1 0 -10.439764 0.057446 -0.453946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408255 0.000000 3 O 2.235327 1.220917 0.000000 4 C 1.409331 2.278685 3.407404 0.000000 5 O 2.235505 3.406709 4.440058 1.220836 0.000000 6 C 2.354406 2.324435 3.533299 1.484403 2.500408 7 H 3.346376 3.347711 4.535021 2.252469 2.935511 8 C 2.354565 1.482903 2.497173 2.326847 3.535951 9 H 3.334402 2.240534 2.919648 3.342843 4.529733 10 C 4.677048 4.330823 5.319527 3.889866 4.610366 11 H 5.642426 5.347178 6.286314 4.839574 5.428786 12 H 5.007420 4.693533 5.754542 4.050854 4.709753 13 C 4.667814 3.892588 4.630690 4.295737 5.281728 14 H 4.930581 4.008046 4.710158 4.569244 5.619721 15 H 5.660679 4.846137 5.445429 5.346841 6.294926 16 C 3.727044 2.838282 3.385264 3.771734 4.847676 17 H 4.144624 2.985553 3.150175 4.477025 5.623795 18 C 3.701882 3.761032 4.830666 2.823147 3.364561 19 H 4.078622 4.438632 5.578300 2.931160 3.079913 20 C 3.308082 3.385779 4.248996 2.905044 3.489997 21 H 3.446021 3.879718 4.669555 3.101936 3.353007 22 C 3.333180 2.895200 3.463372 3.424456 4.304772 23 H 3.500450 3.096405 3.316383 3.949285 4.767200 6 7 8 9 10 6 C 0.000000 7 H 1.093019 0.000000 8 C 1.407563 2.232930 0.000000 9 H 2.235246 2.696739 1.093980 0.000000 10 C 2.732631 2.640995 3.119023 3.394511 0.000000 11 H 3.805052 3.660969 4.207390 4.458779 1.126347 12 H 2.753914 2.229821 3.327309 3.439266 1.121609 13 C 3.060484 3.274797 2.710868 2.659359 1.521661 14 H 3.174505 3.212073 2.668062 2.194534 2.179279 15 H 4.168063 4.349677 3.774764 3.637645 2.170364 16 C 2.900140 3.575877 2.149478 2.385970 2.519445 17 H 3.656278 4.365203 2.551960 2.464809 3.509431 18 C 2.169359 2.393880 2.922607 3.639466 1.489646 19 H 2.560028 2.491368 3.665507 4.420713 2.210364 20 C 2.715234 3.376192 3.044021 3.899148 2.493061 21 H 3.389781 4.067265 3.856518 4.815951 3.472262 22 C 3.053937 3.883162 2.699241 3.368652 2.886328 23 H 3.880035 4.817386 3.372033 4.040285 3.980944 11 12 13 14 15 11 H 0.000000 12 H 1.799533 0.000000 13 C 2.168962 2.178889 0.000000 14 H 2.924044 2.293620 1.123300 0.000000 15 H 2.261428 2.879114 1.125716 1.800242 0.000000 16 C 3.235897 3.313356 1.490623 2.147838 2.123819 17 H 4.188321 4.197788 2.204543 2.494497 2.574960 18 C 2.120085 2.150763 2.517412 3.267242 3.282483 19 H 2.615894 2.481709 3.504102 4.137285 4.240110 20 C 2.962650 3.394782 2.897061 3.818841 3.513816 21 H 3.803391 4.310631 3.994185 4.914989 4.551783 22 C 3.438498 3.846552 2.501248 3.384234 3.013181 23 H 4.461191 4.945912 3.479713 4.306063 3.849299 16 17 18 19 20 16 C 0.000000 17 H 1.103389 0.000000 18 C 2.709993 3.803903 0.000000 19 H 3.797099 4.882062 1.099949 0.000000 20 C 2.392627 3.395600 1.392173 2.164081 0.000000 21 H 3.393386 4.308318 2.172495 2.507693 1.100593 22 C 1.391789 2.167489 2.393357 3.391547 1.398125 23 H 2.171941 2.509943 3.395875 4.306563 2.173222 21 22 23 21 H 0.000000 22 C 2.172976 0.000000 23 H 2.511265 1.100624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154218 -0.013690 0.219372 2 6 0 -1.473971 1.131289 -0.238305 3 8 0 -1.962068 2.208106 0.066435 4 6 0 -1.459390 -1.147330 -0.247841 5 8 0 -1.936866 -2.231834 0.045942 6 6 0 -0.273830 -0.699213 -1.020559 7 1 0 0.174473 -1.336950 -1.786722 8 6 0 -0.285415 0.708299 -1.017673 9 1 0 0.116709 1.359139 -1.799655 10 6 0 2.405377 -0.777648 -0.488607 11 1 0 3.374843 -1.112601 -0.023205 12 1 0 2.385050 -1.211182 -1.522841 13 6 0 2.385937 0.742317 -0.557753 14 1 0 2.286149 1.078023 -1.625061 15 1 0 3.371918 1.142625 -0.190556 16 6 0 1.309505 1.361531 0.266763 17 1 0 1.177988 2.449622 0.139370 18 6 0 1.297232 -1.347754 0.327506 19 1 0 1.130644 -2.431236 0.236936 20 6 0 0.845607 -0.663929 1.452923 21 1 0 0.345239 -1.198519 2.274599 22 6 0 0.861833 0.733832 1.425496 23 1 0 0.384895 1.312062 2.231445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578220 0.8587018 0.6515892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7704897344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011402 -0.001091 -0.001662 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513249219397E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 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 8 0.001799502 -0.000770735 -0.000106515 2 6 0.002615641 -0.004762951 0.000802950 3 8 0.000448949 0.000085432 -0.000093280 4 6 0.002738451 -0.000103973 0.000462836 5 8 -0.000193493 -0.000247978 -0.000020106 6 6 -0.002600875 0.003352616 0.000287098 7 1 0.000584842 -0.000238922 -0.000686919 8 6 -0.004739237 0.002138675 -0.001731543 9 1 0.000011584 0.000484469 -0.000111195 10 6 -0.000340131 0.000551435 0.000232946 11 1 0.000128000 0.000034490 0.000077102 12 1 -0.000247223 0.000071166 -0.000523842 13 6 -0.000661548 -0.000075797 -0.000350340 14 1 -0.000204288 0.000500930 0.000356188 15 1 0.000179122 0.000042061 0.000247471 16 6 -0.002579997 -0.001358507 -0.000612188 17 1 0.000756905 -0.000149140 0.000376340 18 6 -0.000098209 -0.000477986 -0.000098971 19 1 0.000955622 0.001353019 0.000109769 20 6 -0.000213030 -0.001189922 0.000674806 21 1 -0.000005527 -0.000068643 -0.000091621 22 6 0.001579512 0.000807046 0.000970005 23 1 0.000085428 0.000023216 -0.000170991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762951 RMS 0.001273387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999115 RMS 0.000592659 Search for a saddle point. Step number 36 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 11 12 19 28 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07414 0.00080 0.00168 0.00461 0.00648 Eigenvalues --- 0.00935 0.00996 0.01090 0.01134 0.01374 Eigenvalues --- 0.01502 0.01705 0.01981 0.02083 0.02353 Eigenvalues --- 0.02389 0.02538 0.02784 0.02836 0.02969 Eigenvalues --- 0.03036 0.03250 0.03287 0.03450 0.03736 Eigenvalues --- 0.04190 0.04686 0.05217 0.05499 0.05769 Eigenvalues --- 0.07459 0.08401 0.08940 0.10493 0.10678 Eigenvalues --- 0.10741 0.12334 0.14737 0.15310 0.18141 Eigenvalues --- 0.26859 0.27962 0.28502 0.29737 0.31606 Eigenvalues --- 0.31885 0.32914 0.34653 0.36360 0.37291 Eigenvalues --- 0.38250 0.39722 0.41508 0.41921 0.43313 Eigenvalues --- 0.43765 0.46336 0.51029 0.55634 0.67332 Eigenvalues --- 0.76582 1.00487 1.09796 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.55857 -0.52887 0.22602 -0.12497 -0.12050 D103 D88 D104 R23 R25 1 0.11812 0.11713 0.10663 0.10367 0.10131 RFO step: Lambda0=2.967955172D-08 Lambda=-3.44087138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01786875 RMS(Int)= 0.00031873 Iteration 2 RMS(Cart)= 0.00030745 RMS(Int)= 0.00011785 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66122 0.00138 0.00000 0.00153 0.00152 2.66273 R2 2.66325 0.00133 0.00000 -0.00030 -0.00033 2.66292 R3 2.30720 -0.00012 0.00000 -0.00085 -0.00085 2.30635 R4 2.80228 0.00600 0.00000 0.01528 0.01529 2.81758 R5 2.30705 -0.00029 0.00000 -0.00048 -0.00048 2.30656 R6 2.80512 0.00342 0.00000 0.00897 0.00897 2.81408 R7 2.06551 -0.00006 0.00000 -0.00055 -0.00053 2.06498 R8 2.65991 0.00159 0.00000 0.00142 0.00129 2.66120 R9 4.09949 0.00025 0.00000 -0.01173 -0.01183 4.08766 R10 4.21375 0.00024 0.00000 0.00347 0.00359 4.21734 R11 2.06732 0.00005 0.00000 -0.00166 -0.00160 2.06572 R12 5.04191 0.00034 0.00000 0.08900 0.08850 5.13041 R13 4.06193 0.00043 0.00000 0.01684 0.01700 4.07892 R14 4.14707 0.00018 0.00000 0.07810 0.07849 4.22555 R15 2.12849 0.00004 0.00000 -0.00021 -0.00021 2.12828 R16 2.11953 0.00051 0.00000 0.00125 0.00126 2.12079 R17 2.87552 0.00100 0.00000 0.00150 0.00159 2.87711 R18 2.81502 0.00075 0.00000 0.00113 0.00112 2.81614 R19 2.12273 0.00010 0.00000 -0.00203 -0.00196 2.12077 R20 2.12729 0.00004 0.00000 0.00077 0.00077 2.12806 R21 2.81687 0.00060 0.00000 -0.00012 -0.00025 2.81662 R22 2.08510 -0.00032 0.00000 -0.00212 -0.00212 2.08299 R23 2.63010 0.00159 0.00000 0.00383 0.00387 2.63397 R24 2.07860 0.00163 0.00000 0.00554 0.00554 2.08414 R25 2.63083 0.00104 0.00000 0.00225 0.00227 2.63310 R26 2.07982 -0.00005 0.00000 0.00004 0.00004 2.07986 R27 2.64207 -0.00045 0.00000 -0.00273 -0.00266 2.63941 R28 2.07988 -0.00006 0.00000 -0.00001 -0.00001 2.07987 A1 1.88400 0.00018 0.00000 0.00037 0.00033 1.88433 A2 2.02958 -0.00036 0.00000 -0.00099 -0.00100 2.02858 A3 1.90292 -0.00027 0.00000 -0.00043 -0.00042 1.90250 A4 2.35066 0.00063 0.00000 0.00140 0.00139 2.35205 A5 2.02857 -0.00053 0.00000 -0.00028 -0.00027 2.02830 A6 1.90023 0.00079 0.00000 0.00274 0.00273 1.90296 A7 2.35436 -0.00026 0.00000 -0.00248 -0.00247 2.35188 A8 2.11336 0.00012 0.00000 -0.00651 -0.00653 2.10683 A9 1.86945 -0.00027 0.00000 -0.00118 -0.00115 1.86830 A10 1.73623 0.00005 0.00000 0.00268 0.00273 1.73895 A11 2.19970 0.00007 0.00000 0.00006 -0.00007 2.19963 A12 1.53491 0.00019 0.00000 0.01237 0.01238 1.54729 A13 1.87930 -0.00004 0.00000 -0.00036 -0.00045 1.87885 A14 1.86581 -0.00005 0.00000 -0.02798 -0.02818 1.83762 A15 1.86806 -0.00043 0.00000 -0.00141 -0.00143 1.86664 A16 2.09508 0.00036 0.00000 0.00652 0.00673 2.10181 A17 2.59181 0.00038 0.00000 -0.02821 -0.02809 2.56372 A18 1.76601 0.00018 0.00000 -0.01429 -0.01428 1.75173 A19 2.20237 0.00002 0.00000 -0.00071 -0.00091 2.20146 A20 1.70134 0.00000 0.00000 0.01834 0.01801 1.71935 A21 1.87445 0.00002 0.00000 0.00217 0.00209 1.87654 A22 1.54439 -0.00003 0.00000 0.00279 0.00282 1.54721 A23 0.90047 0.00006 0.00000 -0.01289 -0.01286 0.88761 A24 1.85632 0.00009 0.00000 0.00108 0.00110 1.85742 A25 1.90373 -0.00005 0.00000 -0.00090 -0.00092 1.90281 A26 1.87560 -0.00009 0.00000 -0.00085 -0.00075 1.87485 A27 1.92193 0.00006 0.00000 -0.00115 -0.00098 1.92095 A28 1.92172 -0.00006 0.00000 0.00023 0.00014 1.92186 A29 1.97978 0.00005 0.00000 0.00157 0.00140 1.98118 A30 1.72024 0.00002 0.00000 0.01706 0.01674 1.73698 A31 1.92073 0.00007 0.00000 -0.00268 -0.00234 1.91839 A32 1.90625 -0.00009 0.00000 -0.00290 -0.00292 1.90333 A33 1.98126 0.00001 0.00000 0.00190 0.00157 1.98282 A34 1.85612 0.00010 0.00000 0.00179 0.00168 1.85780 A35 1.91481 -0.00003 0.00000 0.00705 0.00693 1.92174 A36 1.88005 -0.00005 0.00000 -0.00527 -0.00505 1.87501 A37 1.39784 0.00003 0.00000 -0.02482 -0.02480 1.37304 A38 1.77388 0.00001 0.00000 -0.02627 -0.02651 1.74737 A39 1.64993 -0.00015 0.00000 0.00704 0.00681 1.65674 A40 1.71354 0.00008 0.00000 -0.00066 -0.00064 1.71290 A41 1.69287 -0.00003 0.00000 -0.00583 -0.00576 1.68711 A42 2.01735 0.00038 0.00000 0.01260 0.01259 2.02994 A43 2.10069 -0.00022 0.00000 -0.00719 -0.00716 2.09353 A44 2.09732 -0.00011 0.00000 -0.00544 -0.00544 2.09189 A45 1.65477 -0.00018 0.00000 0.00068 0.00048 1.65526 A46 1.70483 0.00006 0.00000 0.00452 0.00453 1.70936 A47 1.69165 0.00016 0.00000 -0.00137 -0.00124 1.69041 A48 2.03145 0.00010 0.00000 -0.00097 -0.00090 2.03055 A49 2.09003 -0.00013 0.00000 0.00154 0.00146 2.09150 A50 2.09586 0.00001 0.00000 -0.00199 -0.00197 2.09389 A51 2.10880 -0.00007 0.00000 -0.00148 -0.00144 2.10735 A52 2.06172 0.00018 0.00000 0.00121 0.00112 2.06284 A53 2.10079 -0.00012 0.00000 -0.00044 -0.00039 2.10040 A54 2.06116 0.00020 0.00000 0.00219 0.00212 2.06328 A55 2.10841 -0.00009 0.00000 -0.00173 -0.00169 2.10672 A56 2.10115 -0.00012 0.00000 -0.00065 -0.00062 2.10053 D1 3.12383 0.00007 0.00000 0.00247 0.00243 3.12626 D2 -0.01185 0.00010 0.00000 0.00540 0.00541 -0.00644 D3 -3.12075 -0.00002 0.00000 -0.00427 -0.00432 -3.12507 D4 0.01462 -0.00012 0.00000 -0.00581 -0.00580 0.00882 D5 0.00437 -0.00003 0.00000 -0.00288 -0.00290 0.00147 D6 2.67352 -0.00015 0.00000 0.00472 0.00473 2.67825 D7 -2.43044 0.00028 0.00000 0.01233 0.01210 -2.41834 D8 -1.95552 0.00002 0.00000 0.00110 0.00110 -1.95443 D9 -3.12976 0.00001 0.00000 0.00084 0.00087 -3.12889 D10 -0.46061 -0.00010 0.00000 0.00845 0.00850 -0.45211 D11 0.71861 0.00032 0.00000 0.01605 0.01588 0.73449 D12 1.19353 0.00006 0.00000 0.00482 0.00487 1.19840 D13 -2.71252 0.00027 0.00000 0.01933 0.01920 -2.69332 D14 -0.01191 0.00011 0.00000 0.00402 0.00399 -0.00792 D15 1.94165 0.00000 0.00000 0.00434 0.00424 1.94589 D16 0.42120 0.00014 0.00000 0.01741 0.01735 0.43855 D17 3.12181 -0.00003 0.00000 0.00210 0.00214 3.12395 D18 -1.20781 -0.00014 0.00000 0.00242 0.00239 -1.20542 D19 -2.38721 -0.00035 0.00000 -0.02849 -0.02836 -2.41556 D20 1.28313 -0.00007 0.00000 -0.00930 -0.00931 1.27382 D21 -0.64480 -0.00017 0.00000 -0.01831 -0.01821 -0.66301 D22 0.00448 -0.00005 0.00000 -0.00070 -0.00067 0.00381 D23 -2.62721 -0.00003 0.00000 -0.01143 -0.01152 -2.63873 D24 2.79679 0.00005 0.00000 -0.02484 -0.02496 2.77184 D25 1.88899 -0.00002 0.00000 -0.01654 -0.01652 1.87247 D26 2.67705 -0.00021 0.00000 -0.01915 -0.01904 2.65800 D27 0.04536 -0.00020 0.00000 -0.02987 -0.02990 0.01546 D28 -0.81382 -0.00012 0.00000 -0.04329 -0.04333 -0.85716 D29 -1.72163 -0.00018 0.00000 -0.03499 -0.03490 -1.75653 D30 -1.84901 0.00003 0.00000 -0.00308 -0.00307 -1.85209 D31 1.80248 0.00004 0.00000 -0.01380 -0.01393 1.78855 D32 0.94330 0.00012 0.00000 -0.02721 -0.02736 0.91594 D33 0.03549 0.00006 0.00000 -0.01891 -0.01893 0.01656 D34 -3.08066 0.00024 0.00000 0.01523 0.01530 -3.06536 D35 1.15205 0.00016 0.00000 0.01535 0.01537 1.16742 D36 -0.97252 0.00010 0.00000 0.01670 0.01668 -0.95584 D37 1.08743 0.00008 0.00000 0.01954 0.01954 1.10697 D38 -0.96305 0.00000 0.00000 0.01966 0.01961 -0.94344 D39 -3.08762 -0.00006 0.00000 0.02101 0.02092 -3.06670 D40 -1.13484 -0.00005 0.00000 0.01493 0.01502 -1.11982 D41 3.09786 -0.00013 0.00000 0.01504 0.01509 3.11296 D42 0.97330 -0.00019 0.00000 0.01639 0.01640 0.98969 D43 0.28587 0.00005 0.00000 0.03791 0.03785 0.32371 D44 1.17974 -0.00031 0.00000 0.00800 0.00816 1.18791 D45 -1.28513 0.00009 0.00000 0.02459 0.02473 -1.26040 D46 0.57026 0.00010 0.00000 0.01414 0.01417 0.58443 D47 3.03772 -0.00037 0.00000 0.00339 0.00332 3.04103 D48 -1.20896 0.00000 0.00000 0.01759 0.01749 -1.19147 D49 0.91942 -0.00011 0.00000 0.01036 0.01031 0.92973 D50 1.08268 0.00002 0.00000 0.01018 0.01012 1.09280 D51 3.11919 0.00039 0.00000 0.02438 0.02429 -3.13970 D52 -1.03562 0.00028 0.00000 0.01715 0.01711 -1.01851 D53 -1.14501 0.00000 0.00000 0.00944 0.00958 -1.13543 D54 0.89150 0.00038 0.00000 0.02364 0.02375 0.91525 D55 3.01988 0.00027 0.00000 0.01641 0.01657 3.03645 D56 -0.41371 0.00000 0.00000 -0.00762 -0.00746 -0.42117 D57 1.62280 0.00037 0.00000 0.00657 0.00670 1.62951 D58 -2.53201 0.00027 0.00000 -0.00066 -0.00047 -2.53248 D59 2.66590 -0.00012 0.00000 -0.03110 -0.03122 2.63468 D60 -1.55689 -0.00009 0.00000 -0.03216 -0.03220 -1.58909 D61 0.63892 -0.00003 0.00000 -0.03081 -0.03101 0.60791 D62 2.09698 0.00006 0.00000 -0.04941 -0.04935 2.04763 D63 0.06552 -0.00004 0.00000 -0.04836 -0.04836 0.01716 D64 -2.03261 0.00008 0.00000 -0.04085 -0.04091 -2.07352 D65 0.06605 -0.00005 0.00000 -0.04954 -0.04959 0.01646 D66 -1.96541 -0.00016 0.00000 -0.04849 -0.04860 -2.01401 D67 2.21965 -0.00004 0.00000 -0.04098 -0.04116 2.17849 D68 -2.09646 -0.00005 0.00000 -0.05010 -0.05004 -2.14650 D69 2.15526 -0.00016 0.00000 -0.04905 -0.04905 2.10621 D70 0.05714 -0.00004 0.00000 -0.04154 -0.04161 0.01553 D71 -3.02268 0.00007 0.00000 0.02769 0.02771 -2.99496 D72 -1.25921 0.00006 0.00000 0.03298 0.03293 -1.22628 D73 1.50113 0.00002 0.00000 0.02858 0.02859 1.52972 D74 -1.00783 0.00010 0.00000 0.02861 0.02868 -0.97915 D75 0.75564 0.00009 0.00000 0.03391 0.03389 0.78953 D76 -2.76721 0.00005 0.00000 0.02950 0.02955 -2.73765 D77 1.15480 0.00017 0.00000 0.02842 0.02852 1.18332 D78 2.91827 0.00015 0.00000 0.03372 0.03373 2.95200 D79 -0.60458 0.00011 0.00000 0.02932 0.02939 -0.57518 D80 1.48700 -0.00004 0.00000 -0.01027 -0.01047 1.47653 D81 1.65246 -0.00007 0.00000 -0.03003 -0.02981 1.62265 D82 -2.73355 -0.00006 0.00000 -0.01411 -0.01422 -2.74777 D83 -2.56810 -0.00009 0.00000 -0.03387 -0.03356 -2.60165 D84 -0.70493 -0.00008 0.00000 -0.01578 -0.01573 -0.72066 D85 -0.53948 -0.00011 0.00000 -0.03554 -0.03507 -0.57455 D86 -1.23816 -0.00001 0.00000 0.03382 0.03383 -1.20433 D87 -3.00642 -0.00009 0.00000 0.02879 0.02875 -2.97767 D88 0.52178 -0.00018 0.00000 0.02989 0.02982 0.55160 D89 0.91868 0.00006 0.00000 0.03704 0.03721 0.95589 D90 -0.84959 -0.00002 0.00000 0.03201 0.03213 -0.81746 D91 2.67862 -0.00011 0.00000 0.03311 0.03320 2.71182 D92 2.93213 0.00014 0.00000 0.03997 0.04005 2.97217 D93 1.16386 0.00005 0.00000 0.03494 0.03497 1.19883 D94 -1.59112 -0.00004 0.00000 0.03603 0.03603 -1.55508 D95 1.14951 -0.00010 0.00000 0.00199 0.00192 1.15143 D96 -1.82372 -0.00005 0.00000 0.00333 0.00322 -1.82050 D97 -0.58620 0.00015 0.00000 -0.00113 -0.00102 -0.58722 D98 2.72375 0.00020 0.00000 0.00020 0.00028 2.72403 D99 2.95967 -0.00006 0.00000 -0.00391 -0.00385 2.95582 D100 -0.01356 -0.00001 0.00000 -0.00258 -0.00255 -0.01611 D101 1.82953 0.00003 0.00000 -0.00504 -0.00497 1.82456 D102 -1.14764 0.00009 0.00000 -0.00018 -0.00013 -1.14777 D103 -2.71534 -0.00011 0.00000 -0.00472 -0.00483 -2.72017 D104 0.59067 -0.00005 0.00000 0.00014 0.00001 0.59068 D105 0.03084 -0.00014 0.00000 -0.00903 -0.00905 0.02179 D106 -2.94633 -0.00007 0.00000 -0.00416 -0.00421 -2.95054 D107 0.01680 -0.00007 0.00000 -0.01329 -0.01332 0.00347 D108 2.99076 -0.00011 0.00000 -0.01473 -0.01473 2.97603 D109 -2.96116 -0.00001 0.00000 -0.00834 -0.00839 -2.96956 D110 0.01280 -0.00005 0.00000 -0.00979 -0.00980 0.00300 Item Value Threshold Converged? Maximum Force 0.005999 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.096109 0.001800 NO RMS Displacement 0.017864 0.001200 NO Predicted change in Energy=-1.861122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.611355 0.587549 -3.381632 2 6 0 -9.919076 0.078671 -3.509506 3 8 0 -10.025390 -1.137014 -3.528101 4 6 0 -8.688760 1.994462 -3.399810 5 8 0 -7.628827 2.593870 -3.315727 6 6 0 -10.115158 2.400628 -3.533902 7 1 0 -10.381980 3.364179 -3.974875 8 6 0 -10.876213 1.217887 -3.605138 9 1 0 -11.831609 1.096292 -4.122216 10 6 0 -11.883142 3.524986 -1.786411 11 1 0 -12.246033 4.137115 -0.913476 12 1 0 -12.034757 4.156529 -2.701653 13 6 0 -12.718081 2.255562 -1.883608 14 1 0 -13.277522 2.239507 -2.856359 15 1 0 -13.495458 2.263592 -1.068886 16 6 0 -11.922546 1.004607 -1.729318 17 1 0 -12.448044 0.061151 -1.950082 18 6 0 -10.430505 3.266577 -1.576944 19 1 0 -9.758571 4.134513 -1.684352 20 6 0 -10.023203 2.158306 -0.837121 21 1 0 -9.042295 2.144547 -0.338142 22 6 0 -10.792227 0.994891 -0.913803 23 1 0 -10.424972 0.055438 -0.473444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409057 0.000000 3 O 2.234964 1.220466 0.000000 4 C 1.409158 2.279466 3.407224 0.000000 5 O 2.234956 3.407201 4.439382 1.220582 0.000000 6 C 2.360480 2.330349 3.538785 1.489148 2.503355 7 H 3.346151 3.350434 4.537345 2.252514 2.933889 8 C 2.361538 1.490997 2.505073 2.330274 3.538730 9 H 3.343250 2.251389 2.933096 3.347548 4.533933 10 C 4.677377 4.324778 5.312153 3.892253 4.615732 11 H 5.648194 5.350240 6.291578 4.840145 5.428720 12 H 4.991960 4.664511 5.722077 4.044459 4.714998 13 C 4.678839 3.900875 4.632981 4.313058 5.297728 14 H 4.977749 4.046600 4.735872 4.627323 5.678410 15 H 5.657948 4.849847 5.445478 5.348830 6.290846 16 C 3.723985 2.835547 3.379551 3.771966 4.845459 17 H 4.128755 2.971161 3.129696 4.468962 5.612888 18 C 3.707208 3.762858 4.833502 2.823967 3.365308 19 H 4.096074 4.450484 5.591029 2.943996 3.093667 20 C 3.306830 3.387826 4.254469 2.893952 3.473650 21 H 3.445691 3.885118 4.680914 3.085665 3.326529 22 C 3.318480 2.887824 3.459423 3.406457 4.281714 23 H 3.468416 3.078010 3.303413 3.916359 4.726588 6 7 8 9 10 6 C 0.000000 7 H 1.092740 0.000000 8 C 1.408246 2.233280 0.000000 9 H 2.234639 2.695634 1.093131 0.000000 10 C 2.728309 2.658706 3.105541 3.370044 0.000000 11 H 3.797715 3.666644 4.200398 4.440086 1.126235 12 H 2.731425 2.231722 3.285442 3.379988 1.122275 13 C 3.085404 3.325627 2.726337 2.672284 1.522501 14 H 3.238142 3.301533 2.714896 2.236067 2.177508 15 H 4.185870 4.398841 3.792957 3.667943 2.169221 16 C 2.910678 3.603255 2.158473 2.396380 2.521333 17 H 3.663878 4.390718 2.558888 2.483884 3.513411 18 C 2.163098 2.400407 2.917081 3.626519 1.490237 19 H 2.560146 2.495707 3.666777 4.412648 2.212633 20 C 2.709207 3.380585 3.045314 3.897442 2.495664 21 H 3.380754 4.063014 3.859433 4.816464 3.474695 22 C 3.049498 3.892556 2.701864 3.374094 2.890143 23 H 3.868114 4.817638 3.370819 4.046671 3.985964 11 12 13 14 15 11 H 0.000000 12 H 1.800720 0.000000 13 C 2.168923 2.179405 0.000000 14 H 2.905113 2.289841 1.122264 0.000000 15 H 2.257278 2.895304 1.126123 1.800871 0.000000 16 C 3.253128 3.300400 1.490493 2.152012 2.120204 17 H 4.210563 4.184231 2.211963 2.500921 2.593131 18 C 2.119945 2.151885 2.519762 3.285922 3.264665 19 H 2.604174 2.493273 3.511248 4.165053 4.224153 20 C 2.976993 3.393483 2.892570 3.830732 3.481573 21 H 3.816447 4.311506 3.989009 4.928243 4.514290 22 C 3.462243 3.838782 2.497745 3.391060 2.990170 23 H 4.491100 4.937132 3.476702 4.311088 3.828626 16 17 18 19 20 16 C 0.000000 17 H 1.102268 0.000000 18 C 2.714021 3.805845 0.000000 19 H 3.805407 4.888370 1.102880 0.000000 20 C 2.394690 3.393611 1.393377 2.166386 0.000000 21 H 3.395685 4.305579 2.172719 2.507050 1.100613 22 C 1.393837 2.165058 2.393984 3.394027 1.396715 23 H 2.172756 2.504658 3.395461 4.306883 2.171573 21 22 23 21 H 0.000000 22 C 2.171487 0.000000 23 H 2.508879 1.100619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.155429 -0.005093 0.217328 2 6 0 -1.469581 1.136788 -0.242193 3 8 0 -1.953961 2.215262 0.060807 4 6 0 -1.463763 -1.142669 -0.244458 5 8 0 -1.943682 -2.224105 0.055530 6 6 0 -0.274183 -0.703886 -1.025438 7 1 0 0.153991 -1.346614 -1.798515 8 6 0 -0.278336 0.704352 -1.027690 9 1 0 0.133617 1.348924 -1.808560 10 6 0 2.402344 -0.772396 -0.500863 11 1 0 3.372681 -1.130974 -0.055581 12 1 0 2.364977 -1.176361 -1.547246 13 6 0 2.401495 0.749856 -0.528345 14 1 0 2.346319 1.113028 -1.588787 15 1 0 3.378536 1.125563 -0.113149 16 6 0 1.308438 1.360832 0.280050 17 1 0 1.165322 2.447774 0.165723 18 6 0 1.296755 -1.352971 0.312410 19 1 0 1.138177 -2.440247 0.217396 20 6 0 0.840715 -0.679242 1.443610 21 1 0 0.339161 -1.223216 2.258402 22 6 0 0.848742 0.717361 1.427833 23 1 0 0.356045 1.285463 2.231495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580183 0.8583895 0.6511054 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6476558951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002030 0.001172 0.001120 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514931488955E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 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 8 -0.000415173 0.000103507 0.000056940 2 6 -0.000350114 0.000909931 -0.000294652 3 8 -0.000043492 0.000018253 0.000016982 4 6 -0.000229762 0.000008257 -0.000129669 5 8 0.000014854 -0.000008605 0.000011634 6 6 0.000365809 0.000359113 0.000533593 7 1 0.000275818 0.000077571 -0.000197329 8 6 0.000146583 -0.001350428 0.000315252 9 1 0.000067035 -0.000006716 0.000040161 10 6 0.000132085 0.000266970 0.000266730 11 1 0.000017992 0.000098256 -0.000016202 12 1 -0.000065541 -0.000104708 -0.000102171 13 6 -0.000349727 -0.000192406 0.000080028 14 1 -0.000059018 -0.000114189 -0.000116970 15 1 -0.000062694 0.000017691 -0.000004097 16 6 0.000668040 -0.000062663 -0.000065902 17 1 -0.000134944 0.000011587 -0.000102866 18 6 0.000487646 0.000155379 -0.000375302 19 1 -0.000269801 -0.000233210 0.000104907 20 6 0.000084019 0.000073714 0.000019950 21 1 0.000001146 0.000024187 0.000008092 22 6 -0.000259866 -0.000044302 -0.000057003 23 1 -0.000020897 -0.000007191 0.000007892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350428 RMS 0.000280342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077583 RMS 0.000112530 Search for a saddle point. Step number 37 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 11 26 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07367 0.00054 0.00232 0.00467 0.00636 Eigenvalues --- 0.00936 0.00987 0.01096 0.01151 0.01382 Eigenvalues --- 0.01502 0.01702 0.01985 0.02090 0.02362 Eigenvalues --- 0.02396 0.02539 0.02782 0.02833 0.02963 Eigenvalues --- 0.03068 0.03251 0.03296 0.03444 0.03729 Eigenvalues --- 0.04193 0.04683 0.05227 0.05511 0.05769 Eigenvalues --- 0.07459 0.08415 0.08950 0.10489 0.10674 Eigenvalues --- 0.10737 0.12337 0.14731 0.15314 0.18138 Eigenvalues --- 0.26861 0.27910 0.28496 0.29932 0.31788 Eigenvalues --- 0.31960 0.32933 0.34723 0.36332 0.37316 Eigenvalues --- 0.38251 0.39720 0.41510 0.41923 0.43375 Eigenvalues --- 0.43766 0.46390 0.51193 0.55683 0.67319 Eigenvalues --- 0.76610 1.00488 1.09799 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 -0.55731 -0.53055 0.22482 -0.12453 -0.12034 D88 D103 D104 R23 D91 1 0.11867 0.11804 0.10772 0.10507 0.10439 RFO step: Lambda0=2.675126236D-06 Lambda=-4.05539967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01590131 RMS(Int)= 0.00025014 Iteration 2 RMS(Cart)= 0.00024612 RMS(Int)= 0.00009038 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 -0.00025 0.00000 -0.00061 -0.00060 2.66213 R2 2.66292 -0.00019 0.00000 -0.00053 -0.00048 2.66244 R3 2.30635 -0.00001 0.00000 0.00041 0.00041 2.30675 R4 2.81758 -0.00108 0.00000 -0.00627 -0.00631 2.81127 R5 2.30656 0.00001 0.00000 -0.00002 -0.00002 2.30654 R6 2.81408 -0.00043 0.00000 -0.00064 -0.00062 2.81346 R7 2.06498 0.00005 0.00000 0.00059 0.00059 2.06557 R8 2.66120 0.00052 0.00000 0.00115 0.00102 2.66222 R9 4.08766 -0.00017 0.00000 0.00111 0.00105 4.08871 R10 4.21734 0.00002 0.00000 -0.00441 -0.00429 4.21306 R11 2.06572 -0.00008 0.00000 -0.00064 -0.00055 2.06517 R12 5.13041 -0.00001 0.00000 0.03850 0.03823 5.16864 R13 4.07892 -0.00020 0.00000 0.01120 0.01117 4.09009 R14 4.22555 -0.00001 0.00000 0.01016 0.01022 4.23577 R15 2.12828 0.00004 0.00000 -0.00023 -0.00023 2.12805 R16 2.12079 0.00004 0.00000 0.00021 0.00027 2.12106 R17 2.87711 0.00040 0.00000 0.00119 0.00121 2.87832 R18 2.81614 0.00009 0.00000 0.00069 0.00074 2.81688 R19 2.12077 0.00006 0.00000 0.00024 0.00041 2.12118 R20 2.12806 0.00004 0.00000 0.00031 0.00031 2.12837 R21 2.81662 0.00012 0.00000 0.00043 0.00044 2.81706 R22 2.08299 0.00008 0.00000 0.00035 0.00035 2.08334 R23 2.63397 -0.00014 0.00000 -0.00293 -0.00290 2.63107 R24 2.08414 -0.00036 0.00000 -0.00193 -0.00193 2.08221 R25 2.63310 0.00002 0.00000 -0.00124 -0.00121 2.63189 R26 2.07986 0.00000 0.00000 0.00009 0.00009 2.07994 R27 2.63941 0.00018 0.00000 0.00180 0.00187 2.64128 R28 2.07987 0.00000 0.00000 0.00003 0.00003 2.07990 A1 1.88433 0.00016 0.00000 0.00015 0.00015 1.88448 A2 2.02858 0.00000 0.00000 -0.00011 -0.00007 2.02851 A3 1.90250 0.00011 0.00000 0.00049 0.00041 1.90292 A4 2.35205 -0.00010 0.00000 -0.00036 -0.00032 2.35173 A5 2.02830 0.00008 0.00000 0.00000 0.00000 2.02831 A6 1.90296 -0.00019 0.00000 -0.00073 -0.00074 1.90223 A7 2.35188 0.00011 0.00000 0.00072 0.00072 2.35260 A8 2.10683 -0.00003 0.00000 -0.00599 -0.00596 2.10087 A9 1.86830 -0.00004 0.00000 -0.00100 -0.00105 1.86725 A10 1.73895 0.00001 0.00000 0.00992 0.01011 1.74907 A11 2.19963 0.00005 0.00000 0.00417 0.00419 2.20382 A12 1.54729 0.00004 0.00000 -0.00125 -0.00130 1.54599 A13 1.87885 0.00000 0.00000 -0.00260 -0.00273 1.87612 A14 1.83762 -0.00007 0.00000 -0.01829 -0.01862 1.81900 A15 1.86664 -0.00003 0.00000 0.00109 0.00119 1.86783 A16 2.10181 -0.00001 0.00000 0.00198 0.00184 2.10365 A17 2.56372 0.00004 0.00000 -0.02290 -0.02283 2.54088 A18 1.75173 0.00002 0.00000 -0.00858 -0.00839 1.74334 A19 2.20146 0.00002 0.00000 0.00042 0.00042 2.20189 A20 1.71935 0.00001 0.00000 0.02152 0.02139 1.74074 A21 1.87654 -0.00002 0.00000 0.00224 0.00215 1.87869 A22 1.54721 0.00003 0.00000 -0.00109 -0.00115 1.54606 A23 0.88761 0.00004 0.00000 -0.00615 -0.00608 0.88153 A24 1.85742 -0.00001 0.00000 -0.00065 -0.00061 1.85681 A25 1.90281 0.00002 0.00000 0.00153 0.00152 1.90433 A26 1.87485 0.00002 0.00000 0.00109 0.00116 1.87600 A27 1.92095 0.00000 0.00000 -0.00320 -0.00309 1.91786 A28 1.92186 -0.00003 0.00000 -0.00049 -0.00058 1.92128 A29 1.98118 0.00000 0.00000 0.00171 0.00160 1.98278 A30 1.73698 0.00002 0.00000 0.01352 0.01322 1.75020 A31 1.91839 0.00006 0.00000 0.00178 0.00196 1.92035 A32 1.90333 0.00001 0.00000 -0.00013 -0.00009 1.90324 A33 1.98282 -0.00007 0.00000 -0.00124 -0.00142 1.98141 A34 1.85780 -0.00002 0.00000 -0.00121 -0.00126 1.85653 A35 1.92174 -0.00003 0.00000 0.00102 0.00096 1.92270 A36 1.87501 0.00006 0.00000 -0.00030 -0.00022 1.87478 A37 1.37304 -0.00002 0.00000 -0.01182 -0.01187 1.36117 A38 1.74737 -0.00003 0.00000 -0.01137 -0.01168 1.73569 A39 1.65674 0.00003 0.00000 0.00052 0.00036 1.65711 A40 1.71290 -0.00004 0.00000 -0.00428 -0.00422 1.70868 A41 1.68711 0.00003 0.00000 0.00149 0.00153 1.68864 A42 2.02994 -0.00007 0.00000 -0.00223 -0.00228 2.02765 A43 2.09353 0.00000 0.00000 -0.00180 -0.00175 2.09178 A44 2.09189 0.00006 0.00000 0.00484 0.00486 2.09674 A45 1.65526 0.00002 0.00000 -0.00097 -0.00115 1.65410 A46 1.70936 0.00002 0.00000 0.00254 0.00258 1.71194 A47 1.69041 0.00000 0.00000 -0.00320 -0.00311 1.68730 A48 2.03055 0.00000 0.00000 -0.00194 -0.00192 2.02863 A49 2.09150 -0.00004 0.00000 0.00239 0.00238 2.09388 A50 2.09389 0.00003 0.00000 0.00022 0.00023 2.09412 A51 2.10735 -0.00002 0.00000 -0.00054 -0.00051 2.10684 A52 2.06284 0.00001 0.00000 0.00116 0.00110 2.06395 A53 2.10040 0.00002 0.00000 -0.00081 -0.00078 2.09961 A54 2.06328 0.00007 0.00000 -0.00011 -0.00016 2.06312 A55 2.10672 -0.00005 0.00000 0.00085 0.00088 2.10760 A56 2.10053 -0.00002 0.00000 -0.00083 -0.00081 2.09972 D1 3.12626 -0.00001 0.00000 -0.00405 -0.00397 3.12229 D2 -0.00644 -0.00004 0.00000 -0.00590 -0.00587 -0.01230 D3 -3.12507 0.00002 0.00000 0.00366 0.00361 -3.12146 D4 0.00882 0.00003 0.00000 0.00213 0.00207 0.01089 D5 0.00147 0.00004 0.00000 0.00757 0.00757 0.00904 D6 2.67825 0.00002 0.00000 0.01424 0.01424 2.69249 D7 -2.41834 -0.00001 0.00000 -0.00649 -0.00620 -2.42453 D8 -1.95443 0.00006 0.00000 0.00823 0.00822 -1.94621 D9 -3.12889 0.00000 0.00000 0.00523 0.00517 -3.12372 D10 -0.45211 -0.00002 0.00000 0.01189 0.01184 -0.44027 D11 0.73449 -0.00005 0.00000 -0.00884 -0.00860 0.72590 D12 1.19840 0.00003 0.00000 0.00588 0.00582 1.20422 D13 -2.69332 0.00003 0.00000 0.00673 0.00672 -2.68660 D14 -0.00792 -0.00001 0.00000 0.00264 0.00269 -0.00523 D15 1.94589 -0.00002 0.00000 0.00346 0.00344 1.94933 D16 0.43855 0.00004 0.00000 0.00480 0.00476 0.44332 D17 3.12395 0.00000 0.00000 0.00071 0.00074 3.12469 D18 -1.20542 -0.00001 0.00000 0.00152 0.00149 -1.20394 D19 -2.41556 -0.00008 0.00000 -0.03304 -0.03297 -2.44853 D20 1.27382 -0.00001 0.00000 -0.02592 -0.02587 1.24796 D21 -0.66301 -0.00005 0.00000 -0.02273 -0.02248 -0.68549 D22 0.00381 -0.00002 0.00000 -0.00603 -0.00607 -0.00225 D23 -2.63873 0.00002 0.00000 -0.01374 -0.01373 -2.65246 D24 2.77184 0.00003 0.00000 -0.01480 -0.01470 2.75714 D25 1.87247 -0.00002 0.00000 -0.01432 -0.01414 1.85833 D26 2.65800 -0.00008 0.00000 -0.01395 -0.01395 2.64405 D27 0.01546 -0.00005 0.00000 -0.02165 -0.02161 -0.00615 D28 -0.85716 -0.00004 0.00000 -0.02271 -0.02258 -0.87974 D29 -1.75653 -0.00008 0.00000 -0.02223 -0.02202 -1.77855 D30 -1.85209 -0.00001 0.00000 -0.01573 -0.01590 -1.86799 D31 1.78855 0.00003 0.00000 -0.02343 -0.02356 1.76499 D32 0.91594 0.00004 0.00000 -0.02449 -0.02453 0.89141 D33 0.01656 -0.00001 0.00000 -0.02401 -0.02397 -0.00741 D34 -3.06536 0.00003 0.00000 0.01667 0.01668 -3.04868 D35 1.16742 0.00003 0.00000 0.01842 0.01844 1.18586 D36 -0.95584 -0.00001 0.00000 0.01838 0.01836 -0.93748 D37 1.10697 0.00006 0.00000 0.02225 0.02222 1.12919 D38 -0.94344 0.00006 0.00000 0.02400 0.02398 -0.91946 D39 -3.06670 0.00002 0.00000 0.02396 0.02390 -3.04280 D40 -1.11982 -0.00001 0.00000 0.01882 0.01881 -1.10101 D41 3.11296 -0.00001 0.00000 0.02058 0.02058 3.13353 D42 0.98969 -0.00005 0.00000 0.02053 0.02050 1.01019 D43 0.32371 0.00005 0.00000 0.04520 0.04518 0.36889 D44 1.18791 0.00008 0.00000 0.03471 0.03450 1.22241 D45 -1.26040 0.00005 0.00000 0.02383 0.02399 -1.23642 D46 0.58443 0.00000 0.00000 0.00989 0.00989 0.59432 D47 3.04103 0.00002 0.00000 0.01746 0.01766 3.05869 D48 -1.19147 -0.00005 0.00000 0.01455 0.01467 -1.17680 D49 0.92973 0.00001 0.00000 0.01895 0.01911 0.94884 D50 1.09280 0.00005 0.00000 0.01908 0.01912 1.11192 D51 -3.13970 -0.00002 0.00000 0.01617 0.01614 -3.12357 D52 -1.01851 0.00004 0.00000 0.02057 0.02058 -0.99793 D53 -1.13543 0.00002 0.00000 0.01856 0.01865 -1.11678 D54 0.91525 -0.00005 0.00000 0.01565 0.01567 0.93092 D55 3.03645 0.00001 0.00000 0.02005 0.02011 3.05656 D56 -0.42117 0.00000 0.00000 -0.00564 -0.00560 -0.42677 D57 1.62951 -0.00007 0.00000 -0.00855 -0.00858 1.62092 D58 -2.53248 0.00000 0.00000 -0.00415 -0.00414 -2.53662 D59 2.63468 -0.00006 0.00000 -0.02854 -0.02861 2.60607 D60 -1.58909 -0.00004 0.00000 -0.02878 -0.02879 -1.61787 D61 0.60791 -0.00007 0.00000 -0.02922 -0.02935 0.57856 D62 2.04763 0.00001 0.00000 -0.03519 -0.03515 2.01247 D63 0.01716 0.00000 0.00000 -0.03467 -0.03468 -0.01753 D64 -2.07352 -0.00003 0.00000 -0.03339 -0.03342 -2.10694 D65 0.01646 0.00000 0.00000 -0.03349 -0.03355 -0.01709 D66 -2.01401 0.00000 0.00000 -0.03296 -0.03308 -2.04709 D67 2.17849 -0.00004 0.00000 -0.03169 -0.03181 2.14668 D68 -2.14650 0.00005 0.00000 -0.03164 -0.03158 -2.17809 D69 2.10621 0.00004 0.00000 -0.03112 -0.03111 2.07510 D70 0.01553 0.00001 0.00000 -0.02984 -0.02985 -0.01432 D71 -2.99496 0.00004 0.00000 0.02433 0.02434 -2.97062 D72 -1.22628 0.00006 0.00000 0.02634 0.02630 -1.19998 D73 1.52972 0.00003 0.00000 0.02819 0.02822 1.55794 D74 -0.97915 0.00002 0.00000 0.02391 0.02396 -0.95519 D75 0.78953 0.00005 0.00000 0.02592 0.02592 0.81545 D76 -2.73765 0.00002 0.00000 0.02777 0.02784 -2.70981 D77 1.18332 0.00000 0.00000 0.02059 0.02063 1.20395 D78 2.95200 0.00002 0.00000 0.02260 0.02259 2.97459 D79 -0.57518 -0.00001 0.00000 0.02445 0.02451 -0.55068 D80 1.47653 -0.00001 0.00000 -0.01092 -0.01106 1.46547 D81 1.62265 -0.00002 0.00000 -0.02653 -0.02664 1.59601 D82 -2.74777 0.00002 0.00000 -0.01082 -0.01085 -2.75862 D83 -2.60165 0.00000 0.00000 -0.02643 -0.02643 -2.62808 D84 -0.72066 0.00006 0.00000 -0.01133 -0.01133 -0.73199 D85 -0.57455 0.00004 0.00000 -0.02694 -0.02691 -0.60145 D86 -1.20433 -0.00003 0.00000 0.01950 0.01949 -1.18483 D87 -2.97767 0.00001 0.00000 0.02450 0.02450 -2.95317 D88 0.55160 0.00002 0.00000 0.02120 0.02116 0.57276 D89 0.95589 -0.00002 0.00000 0.02172 0.02177 0.97766 D90 -0.81746 0.00001 0.00000 0.02671 0.02677 -0.79068 D91 2.71182 0.00003 0.00000 0.02342 0.02343 2.73525 D92 2.97217 -0.00003 0.00000 0.02065 0.02065 2.99282 D93 1.19883 0.00000 0.00000 0.02564 0.02565 1.22448 D94 -1.55508 0.00002 0.00000 0.02234 0.02231 -1.53277 D95 1.15143 0.00000 0.00000 -0.00108 -0.00118 1.15025 D96 -1.82050 0.00001 0.00000 -0.00042 -0.00051 -1.82101 D97 -0.58722 -0.00006 0.00000 -0.00220 -0.00215 -0.58937 D98 2.72403 -0.00005 0.00000 -0.00153 -0.00148 2.72255 D99 2.95582 -0.00001 0.00000 -0.00397 -0.00397 2.95185 D100 -0.01611 0.00000 0.00000 -0.00331 -0.00330 -0.01941 D101 1.82456 0.00002 0.00000 -0.00413 -0.00404 1.82052 D102 -1.14777 0.00002 0.00000 -0.00279 -0.00269 -1.15046 D103 -2.72017 0.00003 0.00000 -0.00667 -0.00676 -2.72693 D104 0.59068 0.00003 0.00000 -0.00533 -0.00540 0.58528 D105 0.02179 -0.00001 0.00000 -0.00521 -0.00522 0.01657 D106 -2.95054 -0.00001 0.00000 -0.00387 -0.00386 -2.95440 D107 0.00347 0.00001 0.00000 -0.00598 -0.00600 -0.00253 D108 2.97603 -0.00001 0.00000 -0.00647 -0.00650 2.96953 D109 -2.96956 0.00001 0.00000 -0.00468 -0.00468 -2.97424 D110 0.00300 0.00000 0.00000 -0.00517 -0.00517 -0.00217 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.063639 0.001800 NO RMS Displacement 0.015925 0.001200 NO Predicted change in Energy=-1.985328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.620329 0.574740 -3.381130 2 6 0 -9.932647 0.082612 -3.523173 3 8 0 -10.052781 -1.131704 -3.555876 4 6 0 -8.680593 1.982329 -3.389556 5 8 0 -7.613878 2.568206 -3.296515 6 6 0 -10.101137 2.405582 -3.529163 7 1 0 -10.348304 3.374107 -3.971472 8 6 0 -10.874560 1.230845 -3.609715 9 1 0 -11.834060 1.124411 -4.121899 10 6 0 -11.889959 3.520137 -1.797689 11 1 0 -12.260044 4.152927 -0.942852 12 1 0 -12.039327 4.127907 -2.729421 13 6 0 -12.721359 2.246050 -1.871386 14 1 0 -13.302410 2.221180 -2.831449 15 1 0 -13.481530 2.254615 -1.040371 16 6 0 -11.915453 1.000389 -1.726104 17 1 0 -12.435220 0.055436 -1.954823 18 6 0 -10.436907 3.272667 -1.575495 19 1 0 -9.772948 4.146093 -1.677368 20 6 0 -10.024633 2.167569 -0.834883 21 1 0 -9.044706 2.160532 -0.333742 22 6 0 -10.784821 0.997311 -0.913594 23 1 0 -10.408118 0.059904 -0.476831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408739 0.000000 3 O 2.234817 1.220682 0.000000 4 C 1.408903 2.279126 3.407016 0.000000 5 O 2.234727 3.406793 4.439014 1.220569 0.000000 6 C 2.359384 2.329081 3.537718 1.488818 2.503404 7 H 3.342283 3.347788 4.534577 2.248762 2.929527 8 C 2.358873 1.487659 2.501971 2.329525 3.538174 9 H 3.343493 2.249264 2.929742 3.349135 4.536049 10 C 4.676872 4.315663 5.301516 3.898580 4.630067 11 H 5.656514 5.351850 6.295016 4.848745 5.444073 12 H 4.973859 4.629531 5.682684 4.039849 4.726401 13 C 4.678788 3.896894 4.622558 4.324602 5.312357 14 H 4.993476 4.050587 4.725115 4.661515 5.718051 15 H 5.650877 4.845252 5.436105 5.351804 6.294272 16 C 3.711891 2.829009 3.370969 3.767705 4.840226 17 H 4.105779 2.953528 3.106233 4.457420 5.599954 18 C 3.720092 3.771496 4.844372 2.835565 3.380483 19 H 4.121395 4.465913 5.609120 2.967609 3.126171 20 C 3.315501 3.403294 4.276657 2.892597 3.468701 21 H 3.461417 3.908793 4.715631 3.082586 3.315342 22 C 3.309430 2.893574 3.471345 3.395353 4.266251 23 H 3.449087 3.083307 3.320649 3.894102 4.695739 6 7 8 9 10 6 C 0.000000 7 H 1.093055 0.000000 8 C 1.408786 2.236378 0.000000 9 H 2.235119 2.700228 1.092841 0.000000 10 C 2.727658 2.668962 3.091170 3.338350 0.000000 11 H 3.795141 3.665222 4.191693 4.411317 1.126114 12 H 2.713405 2.229454 3.244159 3.316944 1.122417 13 C 3.104712 3.363668 2.731867 2.666493 1.523140 14 H 3.281609 3.369812 2.735126 2.241476 2.179672 15 H 4.200468 4.434154 3.800779 3.672510 2.169833 16 C 2.918447 3.623834 2.164384 2.400383 2.520893 17 H 3.667380 4.408590 2.560452 2.490043 3.510863 18 C 2.163653 2.399760 2.915241 3.612647 1.490629 19 H 2.562465 2.487953 3.666903 4.399372 2.210890 20 C 2.705855 3.376195 3.049511 3.894442 2.497174 21 H 3.374435 4.050335 3.865835 4.817071 3.476655 22 C 3.048254 3.897477 2.707703 3.377910 2.892681 23 H 3.861758 4.816642 3.376926 4.056230 3.989202 11 12 13 14 15 11 H 0.000000 12 H 1.800325 0.000000 13 C 2.170522 2.177792 0.000000 14 H 2.895682 2.289410 1.122480 0.000000 15 H 2.259453 2.905523 1.126285 1.800323 0.000000 16 C 3.266607 3.286846 1.490726 2.153083 2.120355 17 H 4.224240 4.164343 2.210798 2.492175 2.601418 18 C 2.121067 2.151914 2.521947 3.300630 3.254615 19 H 2.593301 2.498724 3.512966 4.182618 4.211536 20 C 2.991716 3.389866 2.890126 3.838355 3.464092 21 H 3.831325 4.310174 3.986156 4.936625 4.493727 22 C 3.483540 3.830358 2.495375 3.393270 2.978107 23 H 4.516597 4.927845 3.474925 4.311875 3.818402 16 17 18 19 20 16 C 0.000000 17 H 1.102455 0.000000 18 C 2.715148 3.806274 0.000000 19 H 3.806331 4.888573 1.101858 0.000000 20 C 2.394114 3.395041 1.392737 2.165106 0.000000 21 H 3.394966 4.307542 2.171870 2.505617 1.100659 22 C 1.392304 2.166819 2.395079 3.394416 1.397707 23 H 2.171925 2.508710 3.395547 4.306004 2.171984 21 22 23 21 H 0.000000 22 C 2.171937 0.000000 23 H 2.508387 1.100636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.153945 0.004146 0.220547 2 6 0 -1.464880 1.141617 -0.244100 3 8 0 -1.945342 2.223067 0.055376 4 6 0 -1.469972 -1.137503 -0.241866 5 8 0 -1.955969 -2.215932 0.059110 6 6 0 -0.280633 -0.705151 -1.026164 7 1 0 0.134025 -1.352421 -1.803255 8 6 0 -0.277099 0.703630 -1.025426 9 1 0 0.146084 1.347779 -1.800211 10 6 0 2.399869 -0.758469 -0.523985 11 1 0 3.376957 -1.134502 -0.109220 12 1 0 2.341198 -1.129289 -1.581751 13 6 0 2.404713 0.764583 -0.508444 14 1 0 2.366532 1.159860 -1.558329 15 1 0 3.377172 1.124590 -0.068857 16 6 0 1.302467 1.354890 0.303255 17 1 0 1.149865 2.441724 0.198795 18 6 0 1.306206 -1.360226 0.290732 19 1 0 1.159243 -2.446811 0.181978 20 6 0 0.849050 -0.706857 1.432588 21 1 0 0.353441 -1.266805 2.240226 22 6 0 0.845611 0.690832 1.438517 23 1 0 0.345552 1.241552 2.249719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578341 0.8576754 0.6506509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5918029823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003984 -0.000349 0.000712 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514967339019E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 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 8 0.000486793 -0.000183169 -0.000073339 2 6 0.000326321 -0.000964083 0.000349098 3 8 0.000079327 0.000021133 -0.000031873 4 6 0.000327957 -0.000112161 0.000059228 5 8 -0.000031148 0.000011715 0.000049854 6 6 -0.000575413 -0.000265242 -0.000381862 7 1 -0.000224867 -0.000093045 0.000136773 8 6 -0.000236640 0.001481440 -0.000475278 9 1 -0.000104540 0.000093933 0.000049113 10 6 -0.000138435 -0.000009840 -0.000179669 11 1 0.000010320 -0.000108821 0.000045574 12 1 0.000059713 0.000071936 -0.000050044 13 6 0.000163855 0.000041686 0.000110451 14 1 0.000266240 0.000023703 -0.000016185 15 1 0.000043920 -0.000039667 -0.000015398 16 6 -0.000806811 0.000145791 -0.000064684 17 1 0.000172713 -0.000045651 0.000159524 18 6 -0.000409749 -0.000303069 0.000357060 19 1 0.000209084 0.000237951 -0.000081700 20 6 0.000049412 0.000034738 -0.000050072 21 1 -0.000008130 -0.000014357 0.000017775 22 6 0.000326442 -0.000024855 0.000074551 23 1 0.000013635 -0.000000066 0.000011104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481440 RMS 0.000300566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166376 RMS 0.000121333 Search for a saddle point. Step number 38 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 11 20 28 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07464 0.00073 0.00251 0.00476 0.00622 Eigenvalues --- 0.00954 0.00995 0.01107 0.01165 0.01394 Eigenvalues --- 0.01480 0.01703 0.02013 0.02085 0.02372 Eigenvalues --- 0.02386 0.02545 0.02786 0.02833 0.02983 Eigenvalues --- 0.03093 0.03266 0.03303 0.03443 0.03725 Eigenvalues --- 0.04188 0.04668 0.05230 0.05517 0.05769 Eigenvalues --- 0.07460 0.08412 0.08968 0.10489 0.10673 Eigenvalues --- 0.10740 0.12339 0.14726 0.15314 0.18165 Eigenvalues --- 0.26884 0.27869 0.28495 0.30121 0.31849 Eigenvalues --- 0.31986 0.32946 0.34752 0.36237 0.37321 Eigenvalues --- 0.38233 0.39712 0.41512 0.41925 0.43399 Eigenvalues --- 0.43764 0.46408 0.51256 0.55684 0.67304 Eigenvalues --- 0.76623 1.00489 1.09799 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D97 1 0.55764 0.53157 -0.22544 0.12448 0.12022 D103 D88 D104 R23 D79 1 -0.12020 -0.11534 -0.10895 -0.10495 0.10370 RFO step: Lambda0=2.800206779D-06 Lambda=-1.86992494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575286 RMS(Int)= 0.00003478 Iteration 2 RMS(Cart)= 0.00003388 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 0.00026 0.00000 0.00038 0.00038 2.66251 R2 2.66244 0.00020 0.00000 0.00009 0.00009 2.66253 R3 2.30675 -0.00003 0.00000 -0.00022 -0.00022 2.30653 R4 2.81127 0.00117 0.00000 0.00315 0.00314 2.81441 R5 2.30654 -0.00002 0.00000 0.00000 0.00000 2.30654 R6 2.81346 0.00058 0.00000 0.00074 0.00074 2.81420 R7 2.06557 -0.00006 0.00000 -0.00015 -0.00015 2.06542 R8 2.66222 -0.00057 0.00000 -0.00053 -0.00055 2.66167 R9 4.08871 0.00017 0.00000 -0.00222 -0.00223 4.08648 R10 4.21306 -0.00004 0.00000 0.00304 0.00305 4.21611 R11 2.06517 0.00004 0.00000 0.00015 0.00016 2.06533 R12 5.16864 -0.00005 0.00000 -0.02380 -0.02384 5.14480 R13 4.09009 0.00022 0.00000 -0.00408 -0.00408 4.08602 R14 4.23577 -0.00006 0.00000 -0.01611 -0.01610 4.21967 R15 2.12805 -0.00003 0.00000 0.00001 0.00001 2.12805 R16 2.12106 0.00005 0.00000 -0.00008 -0.00007 2.12099 R17 2.87832 -0.00024 0.00000 -0.00048 -0.00047 2.87784 R18 2.81688 -0.00002 0.00000 -0.00026 -0.00025 2.81663 R19 2.12118 -0.00004 0.00000 -0.00011 -0.00008 2.12110 R20 2.12837 -0.00004 0.00000 -0.00031 -0.00031 2.12806 R21 2.81706 -0.00016 0.00000 -0.00037 -0.00037 2.81669 R22 2.08334 -0.00008 0.00000 -0.00021 -0.00021 2.08313 R23 2.63107 0.00025 0.00000 0.00152 0.00153 2.63260 R24 2.08221 0.00032 0.00000 0.00098 0.00098 2.08319 R25 2.63189 -0.00004 0.00000 0.00056 0.00057 2.63246 R26 2.07994 0.00000 0.00000 -0.00006 -0.00006 2.07989 R27 2.64128 -0.00010 0.00000 -0.00098 -0.00097 2.64032 R28 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.88448 -0.00021 0.00000 -0.00019 -0.00019 1.88429 A2 2.02851 -0.00006 0.00000 -0.00022 -0.00021 2.02830 A3 1.90292 -0.00005 0.00000 -0.00010 -0.00011 1.90280 A4 2.35173 0.00011 0.00000 0.00031 0.00032 2.35205 A5 2.02831 -0.00009 0.00000 0.00006 0.00006 2.02837 A6 1.90223 0.00023 0.00000 0.00052 0.00052 1.90274 A7 2.35260 -0.00014 0.00000 -0.00056 -0.00056 2.35204 A8 2.10087 0.00005 0.00000 0.00240 0.00241 2.10329 A9 1.86725 0.00002 0.00000 0.00032 0.00032 1.86757 A10 1.74907 -0.00002 0.00000 -0.00312 -0.00310 1.74596 A11 2.20382 -0.00006 0.00000 -0.00224 -0.00224 2.20158 A12 1.54599 -0.00003 0.00000 0.00079 0.00079 1.54678 A13 1.87612 0.00003 0.00000 0.00124 0.00123 1.87735 A14 1.81900 0.00009 0.00000 0.00625 0.00620 1.82520 A15 1.86783 0.00002 0.00000 -0.00052 -0.00050 1.86732 A16 2.10365 0.00002 0.00000 -0.00015 -0.00016 2.10349 A17 2.54088 -0.00006 0.00000 0.00823 0.00824 2.54912 A18 1.74334 -0.00003 0.00000 0.00242 0.00244 1.74578 A19 2.20189 -0.00002 0.00000 -0.00032 -0.00033 2.20155 A20 1.74074 0.00002 0.00000 -0.00703 -0.00705 1.73369 A21 1.87869 0.00003 0.00000 -0.00088 -0.00089 1.87780 A22 1.54606 -0.00003 0.00000 0.00062 0.00061 1.54667 A23 0.88153 -0.00004 0.00000 0.00339 0.00339 0.88492 A24 1.85681 0.00003 0.00000 0.00097 0.00097 1.85779 A25 1.90433 0.00000 0.00000 -0.00058 -0.00058 1.90375 A26 1.87600 -0.00002 0.00000 -0.00052 -0.00051 1.87549 A27 1.91786 0.00000 0.00000 0.00092 0.00095 1.91881 A28 1.92128 0.00004 0.00000 0.00004 0.00003 1.92131 A29 1.98278 -0.00004 0.00000 -0.00077 -0.00078 1.98200 A30 1.75020 -0.00003 0.00000 -0.00510 -0.00513 1.74507 A31 1.92035 -0.00008 0.00000 -0.00160 -0.00157 1.91878 A32 1.90324 0.00002 0.00000 0.00058 0.00058 1.90381 A33 1.98141 0.00007 0.00000 0.00068 0.00065 1.98206 A34 1.85653 0.00004 0.00000 0.00126 0.00125 1.85778 A35 1.92270 0.00000 0.00000 -0.00134 -0.00136 1.92135 A36 1.87478 -0.00005 0.00000 0.00057 0.00059 1.87537 A37 1.36117 0.00005 0.00000 0.00713 0.00713 1.36829 A38 1.73569 0.00006 0.00000 0.00781 0.00777 1.74347 A39 1.65711 -0.00002 0.00000 -0.00151 -0.00153 1.65558 A40 1.70868 0.00005 0.00000 0.00258 0.00259 1.71127 A41 1.68864 -0.00005 0.00000 -0.00023 -0.00022 1.68841 A42 2.02765 0.00007 0.00000 0.00181 0.00181 2.02946 A43 2.09178 0.00002 0.00000 0.00102 0.00102 2.09280 A44 2.09674 -0.00008 0.00000 -0.00312 -0.00312 2.09362 A45 1.65410 -0.00003 0.00000 0.00092 0.00090 1.65500 A46 1.71194 0.00000 0.00000 -0.00090 -0.00089 1.71104 A47 1.68730 0.00000 0.00000 0.00112 0.00113 1.68843 A48 2.02863 -0.00003 0.00000 0.00034 0.00034 2.02898 A49 2.09388 0.00009 0.00000 -0.00058 -0.00059 2.09329 A50 2.09412 -0.00005 0.00000 -0.00021 -0.00021 2.09392 A51 2.10684 0.00003 0.00000 0.00032 0.00032 2.10716 A52 2.06395 -0.00003 0.00000 -0.00069 -0.00070 2.06325 A53 2.09961 -0.00001 0.00000 0.00053 0.00053 2.10014 A54 2.06312 -0.00008 0.00000 0.00018 0.00017 2.06329 A55 2.10760 0.00005 0.00000 -0.00047 -0.00047 2.10713 A56 2.09972 0.00002 0.00000 0.00040 0.00041 2.10013 D1 3.12229 0.00001 0.00000 0.00196 0.00196 3.12426 D2 -0.01230 0.00005 0.00000 0.00291 0.00291 -0.00940 D3 -3.12146 -0.00004 0.00000 -0.00292 -0.00292 -3.12439 D4 0.01089 -0.00003 0.00000 -0.00163 -0.00163 0.00926 D5 0.00904 -0.00005 0.00000 -0.00312 -0.00312 0.00592 D6 2.69249 -0.00001 0.00000 -0.00512 -0.00513 2.68736 D7 -2.42453 0.00000 0.00000 0.00003 0.00006 -2.42447 D8 -1.94621 -0.00007 0.00000 -0.00296 -0.00297 -1.94918 D9 -3.12372 0.00000 0.00000 -0.00191 -0.00192 -3.12564 D10 -0.44027 0.00004 0.00000 -0.00392 -0.00393 -0.44420 D11 0.72590 0.00005 0.00000 0.00123 0.00126 0.72715 D12 1.20422 -0.00002 0.00000 -0.00176 -0.00177 1.20245 D13 -2.68660 -0.00001 0.00000 -0.00053 -0.00053 -2.68713 D14 -0.00523 0.00000 0.00000 -0.00033 -0.00032 -0.00555 D15 1.94933 0.00003 0.00000 -0.00012 -0.00013 1.94921 D16 0.44332 0.00001 0.00000 0.00111 0.00111 0.44442 D17 3.12469 0.00001 0.00000 0.00131 0.00131 3.12600 D18 -1.20394 0.00004 0.00000 0.00151 0.00151 -1.20243 D19 -2.44853 0.00006 0.00000 0.01088 0.01089 -2.43764 D20 1.24796 0.00002 0.00000 0.00956 0.00956 1.25752 D21 -0.68549 0.00002 0.00000 0.00793 0.00796 -0.67753 D22 -0.00225 0.00003 0.00000 0.00204 0.00203 -0.00022 D23 -2.65246 -0.00002 0.00000 0.00414 0.00414 -2.64832 D24 2.75714 -0.00003 0.00000 0.00587 0.00588 2.76302 D25 1.85833 0.00001 0.00000 0.00419 0.00420 1.86253 D26 2.64405 0.00007 0.00000 0.00390 0.00390 2.64796 D27 -0.00615 0.00002 0.00000 0.00600 0.00601 -0.00014 D28 -0.87974 0.00001 0.00000 0.00774 0.00775 -0.87199 D29 -1.77855 0.00005 0.00000 0.00605 0.00607 -1.77248 D30 -1.86799 0.00003 0.00000 0.00491 0.00489 -1.86310 D31 1.76499 -0.00002 0.00000 0.00701 0.00699 1.77199 D32 0.89141 -0.00003 0.00000 0.00874 0.00874 0.90014 D33 -0.00741 0.00001 0.00000 0.00706 0.00706 -0.00035 D34 -3.04868 -0.00003 0.00000 -0.00500 -0.00500 -3.05368 D35 1.18586 0.00001 0.00000 -0.00538 -0.00538 1.18048 D36 -0.93748 0.00006 0.00000 -0.00523 -0.00524 -0.94272 D37 1.12919 -0.00007 0.00000 -0.00736 -0.00737 1.12182 D38 -0.91946 -0.00003 0.00000 -0.00774 -0.00775 -0.92720 D39 -3.04280 0.00002 0.00000 -0.00760 -0.00760 -3.05040 D40 -1.10101 0.00000 0.00000 -0.00553 -0.00553 -1.10654 D41 3.13353 0.00003 0.00000 -0.00592 -0.00591 3.12762 D42 1.01019 0.00009 0.00000 -0.00577 -0.00577 1.00442 D43 0.36889 -0.00002 0.00000 -0.01645 -0.01645 0.35245 D44 1.22241 -0.00008 0.00000 -0.01106 -0.01107 1.21133 D45 -1.23642 -0.00004 0.00000 -0.00893 -0.00890 -1.24532 D46 0.59432 -0.00002 0.00000 -0.00454 -0.00453 0.58979 D47 3.05869 -0.00001 0.00000 -0.00498 -0.00496 3.05373 D48 -1.17680 0.00007 0.00000 -0.00299 -0.00298 -1.17978 D49 0.94884 -0.00002 0.00000 -0.00569 -0.00568 0.94316 D50 1.11192 -0.00003 0.00000 -0.00514 -0.00513 1.10679 D51 -3.12357 0.00005 0.00000 -0.00315 -0.00315 -3.12672 D52 -0.99793 -0.00003 0.00000 -0.00585 -0.00585 -1.00377 D53 -1.11678 0.00000 0.00000 -0.00484 -0.00482 -1.12160 D54 0.93092 0.00008 0.00000 -0.00285 -0.00284 0.92808 D55 3.05656 0.00000 0.00000 -0.00555 -0.00554 3.05102 D56 -0.42677 -0.00001 0.00000 0.00239 0.00240 -0.42438 D57 1.62092 0.00007 0.00000 0.00438 0.00438 1.62530 D58 -2.53662 -0.00001 0.00000 0.00167 0.00168 -2.53494 D59 2.60607 0.00005 0.00000 0.01049 0.01048 2.61655 D60 -1.61787 0.00006 0.00000 0.01084 0.01084 -1.60704 D61 0.57856 0.00004 0.00000 0.01055 0.01053 0.58909 D62 2.01247 0.00004 0.00000 0.01677 0.01678 2.02925 D63 -0.01753 0.00002 0.00000 0.01583 0.01583 -0.00169 D64 -2.10694 0.00003 0.00000 0.01427 0.01427 -2.09267 D65 -0.01709 0.00000 0.00000 0.01541 0.01541 -0.00168 D66 -2.04709 -0.00002 0.00000 0.01447 0.01446 -2.03263 D67 2.14668 -0.00001 0.00000 0.01291 0.01289 2.15957 D68 -2.17809 -0.00002 0.00000 0.01520 0.01521 -2.16288 D69 2.07510 -0.00004 0.00000 0.01426 0.01427 2.08936 D70 -0.01432 -0.00002 0.00000 0.01270 0.01270 -0.00162 D71 -2.97062 -0.00004 0.00000 -0.01006 -0.01006 -2.98068 D72 -1.19998 -0.00006 0.00000 -0.01053 -0.01053 -1.21051 D73 1.55794 -0.00004 0.00000 -0.01181 -0.01181 1.54613 D74 -0.95519 0.00001 0.00000 -0.00917 -0.00917 -0.96435 D75 0.81545 -0.00001 0.00000 -0.00964 -0.00965 0.80581 D76 -2.70981 0.00001 0.00000 -0.01092 -0.01092 -2.72073 D77 1.20395 0.00000 0.00000 -0.00849 -0.00848 1.19547 D78 2.97459 -0.00002 0.00000 -0.00896 -0.00895 2.96564 D79 -0.55068 0.00000 0.00000 -0.01024 -0.01023 -0.56090 D80 1.46547 -0.00002 0.00000 0.00351 0.00350 1.46897 D81 1.59601 -0.00001 0.00000 0.00944 0.00945 1.60546 D82 -2.75862 -0.00001 0.00000 0.00407 0.00407 -2.75456 D83 -2.62808 -0.00001 0.00000 0.01000 0.01002 -2.61806 D84 -0.73199 -0.00005 0.00000 0.00475 0.00475 -0.72723 D85 -0.60145 -0.00004 0.00000 0.01068 0.01071 -0.59074 D86 -1.18483 0.00005 0.00000 -0.00849 -0.00849 -1.19332 D87 -2.95317 -0.00001 0.00000 -0.01096 -0.01096 -2.96413 D88 0.57276 -0.00002 0.00000 -0.00947 -0.00948 0.56329 D89 0.97766 0.00000 0.00000 -0.01113 -0.01112 0.96654 D90 -0.79068 -0.00006 0.00000 -0.01360 -0.01359 -0.80427 D91 2.73525 -0.00007 0.00000 -0.01211 -0.01210 2.72315 D92 2.99282 0.00002 0.00000 -0.01003 -0.01003 2.98279 D93 1.22448 -0.00003 0.00000 -0.01250 -0.01249 1.21198 D94 -1.53277 -0.00004 0.00000 -0.01101 -0.01101 -1.54378 D95 1.15025 -0.00001 0.00000 -0.00019 -0.00020 1.15005 D96 -1.82101 -0.00002 0.00000 -0.00096 -0.00097 -1.82199 D97 -0.58937 0.00004 0.00000 0.00150 0.00151 -0.58786 D98 2.72255 0.00003 0.00000 0.00073 0.00074 2.72329 D99 2.95185 0.00000 0.00000 0.00192 0.00192 2.95377 D100 -0.01941 -0.00001 0.00000 0.00115 0.00115 -0.01826 D101 1.82052 0.00000 0.00000 0.00163 0.00163 1.82215 D102 -1.15046 -0.00001 0.00000 0.00054 0.00055 -1.14990 D103 -2.72693 -0.00001 0.00000 0.00326 0.00325 -2.72368 D104 0.58528 -0.00002 0.00000 0.00218 0.00217 0.58745 D105 0.01657 0.00002 0.00000 0.00205 0.00204 0.01861 D106 -2.95440 0.00001 0.00000 0.00096 0.00096 -2.95344 D107 -0.00253 -0.00001 0.00000 0.00230 0.00230 -0.00023 D108 2.96953 0.00001 0.00000 0.00298 0.00298 2.97251 D109 -2.97424 -0.00002 0.00000 0.00125 0.00124 -2.97299 D110 -0.00217 0.00000 0.00000 0.00192 0.00192 -0.00025 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.024197 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-8.023820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.617830 0.578391 -3.382397 2 6 0 -9.928988 0.081076 -3.518980 3 8 0 -10.044636 -1.133668 -3.547224 4 6 0 -8.683657 1.985766 -3.392788 5 8 0 -7.619237 2.576043 -3.301312 6 6 0 -10.106287 2.404066 -3.530239 7 1 0 -10.360163 3.370730 -3.972617 8 6 0 -10.876012 1.227065 -3.608042 9 1 0 -11.834448 1.116463 -4.121513 10 6 0 -11.887830 3.521825 -1.793355 11 1 0 -12.255196 4.146081 -0.931098 12 1 0 -12.038370 4.138567 -2.718936 13 6 0 -12.719837 2.249008 -1.876379 14 1 0 -13.289985 2.226793 -2.842971 15 1 0 -13.488225 2.257139 -1.053176 16 6 0 -11.917475 1.001827 -1.726594 17 1 0 -12.438353 0.056513 -1.950712 18 6 0 -10.434755 3.270653 -1.576418 19 1 0 -9.768333 4.142586 -1.680560 20 6 0 -10.023381 2.164819 -0.835839 21 1 0 -9.043106 2.156067 -0.335470 22 6 0 -10.786463 0.996970 -0.913238 23 1 0 -10.413154 0.059065 -0.474646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408940 0.000000 3 O 2.234746 1.220563 0.000000 4 C 1.408953 2.279170 3.406902 0.000000 5 O 2.234810 3.406932 4.439030 1.220567 0.000000 6 C 2.360180 2.329773 3.538311 1.489209 2.503478 7 H 3.343836 3.348660 4.535429 2.250555 2.931698 8 C 2.360314 1.489322 2.503586 2.329888 3.538419 9 H 3.344017 2.250745 2.931949 3.348763 4.535538 10 C 4.677795 4.318981 5.305378 3.896714 4.624860 11 H 5.654000 5.350948 6.293365 4.845902 5.438295 12 H 4.981478 4.642499 5.697148 4.042613 4.723281 13 C 4.678195 3.897038 4.625032 4.319668 5.305987 14 H 4.983698 4.044428 4.724506 4.645282 5.699951 15 H 5.653690 4.845989 5.438396 5.350822 6.292919 16 C 3.715998 2.830991 3.373805 3.768543 4.840738 17 H 4.113208 2.959220 3.113721 4.460868 5.603216 18 C 3.716323 3.768653 4.840900 2.831338 3.374149 19 H 4.113805 4.461105 5.603538 2.959749 3.114403 20 C 3.313198 3.398549 4.269903 2.892214 3.468079 21 H 3.457410 3.901936 4.705399 3.083082 3.316625 22 C 3.312843 2.892061 3.468113 3.398187 4.269390 23 H 3.456574 3.082672 3.316497 3.901139 4.704380 6 7 8 9 10 6 C 0.000000 7 H 1.092973 0.000000 8 C 1.408495 2.234796 0.000000 9 H 2.234740 2.697666 1.092925 0.000000 10 C 2.727645 2.665667 3.095607 3.347974 0.000000 11 H 3.795782 3.666491 4.193904 4.419769 1.126117 12 H 2.720230 2.231069 3.258593 3.337951 1.122378 13 C 3.096762 3.349706 2.728134 2.665933 1.522888 14 H 3.261855 3.341938 2.722509 2.232955 2.178265 15 H 4.194631 4.421311 3.796320 3.667535 2.169921 16 C 2.915444 3.616841 2.162227 2.399098 2.521056 17 H 3.666666 4.403522 2.560829 2.490095 3.512296 18 C 2.162471 2.399447 2.915210 3.616239 1.490495 19 H 2.560855 2.489890 3.666388 4.402784 2.211411 20 C 2.706271 3.377428 3.048191 3.895467 2.496893 21 H 3.376152 4.054489 3.864234 4.817311 3.476087 22 C 3.048156 3.895673 2.706091 3.377215 2.891800 23 H 3.863916 4.817233 3.375889 4.054357 3.988028 11 12 13 14 15 11 H 0.000000 12 H 1.800954 0.000000 13 C 2.169869 2.178240 0.000000 14 H 2.899950 2.288406 1.122437 0.000000 15 H 2.259063 2.901139 1.126122 1.800996 0.000000 16 C 3.260859 3.292187 1.490530 2.151889 2.120508 17 H 4.218735 4.172927 2.211740 2.496301 2.598183 18 C 2.120570 2.151790 2.520978 3.293348 3.259550 19 H 2.597344 2.496259 3.512173 4.174146 4.217359 20 C 2.985879 3.391447 2.891484 3.834465 3.472880 21 H 3.825239 4.310779 3.987654 4.932397 4.503820 22 C 3.474823 3.833725 2.496632 3.391749 2.984480 23 H 4.506126 4.931582 3.475844 4.310936 3.823909 16 17 18 19 20 16 C 0.000000 17 H 1.102344 0.000000 18 C 2.714514 3.805943 0.000000 19 H 3.805956 4.888557 1.102375 0.000000 20 C 2.394491 3.394110 1.393039 2.165679 0.000000 21 H 3.395510 4.306371 2.172312 2.506287 1.100629 22 C 1.393111 2.165538 2.394398 3.394153 1.397196 23 H 2.172362 2.506035 3.395389 4.306410 2.171769 21 22 23 21 H 0.000000 22 C 2.171777 0.000000 23 H 2.508748 1.100631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154974 0.000210 0.218455 2 6 0 -1.466908 1.139678 -0.243379 3 8 0 -1.949406 2.219662 0.057627 4 6 0 -1.467165 -1.139493 -0.243219 5 8 0 -1.949773 -2.219368 0.058018 6 6 0 -0.277426 -0.704322 -1.026091 7 1 0 0.141957 -1.349050 -1.802645 8 6 0 -0.277050 0.704173 -1.026101 9 1 0 0.142776 1.348616 -1.802583 10 6 0 2.401542 -0.761432 -0.516270 11 1 0 3.376294 -1.130214 -0.089655 12 1 0 2.351361 -1.143407 -1.570457 13 6 0 2.402198 0.761455 -0.515164 14 1 0 2.354119 1.144997 -1.568942 15 1 0 3.376524 1.128847 -0.086371 16 6 0 1.303502 1.357199 0.297016 17 1 0 1.153291 2.444217 0.192183 18 6 0 1.303644 -1.357315 0.296823 19 1 0 1.153627 -2.444340 0.191451 20 6 0 0.846088 -0.698820 1.435938 21 1 0 0.349047 -1.254716 2.245453 22 6 0 0.845872 0.698375 1.436000 23 1 0 0.348451 1.254032 2.245448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578864 0.8580563 0.6509289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224094923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001086 0.000166 -0.000512 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515046998227E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9989 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 8 -0.000013968 0.000016333 -0.000010752 2 6 -0.000052640 0.000011158 0.000011401 3 8 -0.000018122 -0.000014649 -0.000004810 4 6 0.000004513 0.000012938 0.000010456 5 8 0.000005421 0.000006497 -0.000003660 6 6 -0.000022258 0.000052362 -0.000002866 7 1 0.000015199 -0.000021381 0.000016129 8 6 0.000051284 -0.000046463 -0.000001998 9 1 0.000003303 -0.000016459 -0.000004478 10 6 0.000007485 0.000006963 0.000052980 11 1 -0.000000035 0.000007479 -0.000001528 12 1 -0.000001511 0.000035713 -0.000021720 13 6 -0.000044467 -0.000065512 -0.000029644 14 1 -0.000001517 -0.000013023 0.000003556 15 1 -0.000005417 0.000000006 -0.000004489 16 6 0.000080337 0.000007389 0.000039287 17 1 -0.000029449 0.000010130 -0.000023254 18 6 0.000049101 0.000022952 -0.000049375 19 1 0.000000971 -0.000001739 0.000008253 20 6 0.000003771 0.000018608 0.000016103 21 1 0.000002736 0.000002251 0.000000468 22 6 -0.000032842 -0.000030011 -0.000002651 23 1 -0.000001897 -0.000001540 0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080337 RMS 0.000025132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060243 RMS 0.000010412 Search for a saddle point. Step number 39 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 11 20 28 29 30 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07436 0.00057 0.00234 0.00486 0.00620 Eigenvalues --- 0.00954 0.00983 0.01108 0.01175 0.01406 Eigenvalues --- 0.01470 0.01703 0.02019 0.02084 0.02383 Eigenvalues --- 0.02401 0.02560 0.02787 0.02837 0.02977 Eigenvalues --- 0.03115 0.03270 0.03311 0.03444 0.03727 Eigenvalues --- 0.04189 0.04668 0.05234 0.05511 0.05774 Eigenvalues --- 0.07461 0.08417 0.08972 0.10490 0.10676 Eigenvalues --- 0.10740 0.12339 0.14727 0.15315 0.18184 Eigenvalues --- 0.26896 0.27901 0.28499 0.30125 0.31854 Eigenvalues --- 0.32002 0.32967 0.34757 0.36272 0.37330 Eigenvalues --- 0.38255 0.39716 0.41514 0.41925 0.43417 Eigenvalues --- 0.43767 0.46453 0.51360 0.55686 0.67320 Eigenvalues --- 0.76655 1.00490 1.09802 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D103 1 -0.56104 -0.52891 0.22493 -0.12427 0.12095 D97 D88 D104 R23 D79 1 -0.12007 0.11668 0.10909 0.10545 -0.10251 RFO step: Lambda0=2.541289776D-09 Lambda=-3.04137706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099790 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 0.00001 0.00000 0.00005 0.00005 2.66256 R2 2.66253 0.00001 0.00000 0.00001 0.00001 2.66255 R3 2.30653 0.00002 0.00000 0.00003 0.00003 2.30656 R4 2.81441 -0.00006 0.00000 -0.00030 -0.00030 2.81411 R5 2.30654 0.00001 0.00000 0.00001 0.00001 2.30655 R6 2.81420 -0.00001 0.00000 -0.00004 -0.00004 2.81416 R7 2.06542 -0.00002 0.00000 -0.00011 -0.00011 2.06531 R8 2.66167 0.00004 0.00000 -0.00001 -0.00001 2.66166 R9 4.08648 -0.00001 0.00000 0.00005 0.00005 4.08653 R10 4.21611 0.00000 0.00000 0.00293 0.00293 4.21904 R11 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R12 5.14480 0.00000 0.00000 -0.00314 -0.00314 5.14166 R13 4.08602 0.00000 0.00000 0.00034 0.00034 4.08635 R14 4.21967 0.00000 0.00000 -0.00160 -0.00160 4.21807 R15 2.12805 0.00000 0.00000 0.00004 0.00004 2.12809 R16 2.12099 0.00003 0.00000 0.00008 0.00009 2.12107 R17 2.87784 0.00006 0.00000 0.00008 0.00008 2.87792 R18 2.81663 0.00002 0.00000 -0.00002 -0.00002 2.81661 R19 2.12110 -0.00001 0.00000 -0.00002 -0.00002 2.12108 R20 2.12806 0.00000 0.00000 0.00001 0.00001 2.12807 R21 2.81669 0.00000 0.00000 0.00006 0.00006 2.81676 R22 2.08313 0.00001 0.00000 0.00006 0.00006 2.08319 R23 2.63260 -0.00001 0.00000 -0.00020 -0.00020 2.63240 R24 2.08319 0.00000 0.00000 -0.00003 -0.00003 2.08315 R25 2.63246 0.00001 0.00000 0.00007 0.00007 2.63253 R26 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R27 2.64032 0.00004 0.00000 0.00010 0.00010 2.64042 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88429 0.00002 0.00000 0.00009 0.00009 1.88438 A2 2.02830 0.00003 0.00000 0.00017 0.00017 2.02846 A3 1.90280 -0.00001 0.00000 -0.00014 -0.00014 1.90267 A4 2.35205 -0.00001 0.00000 -0.00003 -0.00003 2.35201 A5 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 A6 1.90274 -0.00002 0.00000 -0.00007 -0.00007 1.90268 A7 2.35204 0.00001 0.00000 0.00004 0.00004 2.35207 A8 2.10329 0.00000 0.00000 0.00007 0.00007 2.10336 A9 1.86757 -0.00001 0.00000 -0.00009 -0.00009 1.86748 A10 1.74596 -0.00001 0.00000 -0.00071 -0.00071 1.74526 A11 2.20158 0.00001 0.00000 0.00015 0.00015 2.20173 A12 1.54678 0.00000 0.00000 0.00004 0.00004 1.54681 A13 1.87735 0.00001 0.00000 0.00035 0.00035 1.87770 A14 1.82520 0.00001 0.00000 0.00072 0.00072 1.82592 A15 1.86732 0.00002 0.00000 0.00020 0.00020 1.86752 A16 2.10349 -0.00001 0.00000 -0.00041 -0.00041 2.10308 A17 2.54912 -0.00002 0.00000 0.00097 0.00097 2.55010 A18 1.74578 -0.00001 0.00000 0.00017 0.00017 1.74594 A19 2.20155 0.00000 0.00000 0.00021 0.00021 2.20176 A20 1.73369 0.00000 0.00000 -0.00118 -0.00118 1.73251 A21 1.87780 0.00000 0.00000 -0.00036 -0.00036 1.87744 A22 1.54667 0.00001 0.00000 0.00014 0.00014 1.54681 A23 0.88492 0.00000 0.00000 0.00049 0.00049 0.88541 A24 1.85779 0.00000 0.00000 -0.00022 -0.00022 1.85757 A25 1.90375 0.00001 0.00000 0.00000 0.00000 1.90375 A26 1.87549 0.00000 0.00000 -0.00010 -0.00010 1.87540 A27 1.91881 0.00001 0.00000 0.00021 0.00021 1.91902 A28 1.92131 -0.00001 0.00000 0.00003 0.00003 1.92134 A29 1.98200 0.00000 0.00000 0.00004 0.00004 1.98203 A30 1.74507 -0.00001 0.00000 -0.00139 -0.00140 1.74367 A31 1.91878 0.00000 0.00000 0.00021 0.00022 1.91900 A32 1.90381 0.00000 0.00000 -0.00009 -0.00009 1.90372 A33 1.98206 0.00000 0.00000 -0.00005 -0.00005 1.98200 A34 1.85778 0.00000 0.00000 -0.00018 -0.00018 1.85760 A35 1.92135 0.00000 0.00000 0.00001 0.00001 1.92135 A36 1.87537 0.00000 0.00000 0.00009 0.00009 1.87545 A37 1.36829 0.00000 0.00000 0.00109 0.00109 1.36938 A38 1.74347 0.00000 0.00000 0.00113 0.00113 1.74459 A39 1.65558 0.00000 0.00000 -0.00043 -0.00043 1.65515 A40 1.71127 0.00000 0.00000 -0.00017 -0.00017 1.71110 A41 1.68841 0.00001 0.00000 0.00012 0.00012 1.68853 A42 2.02946 -0.00002 0.00000 -0.00068 -0.00068 2.02879 A43 2.09280 0.00001 0.00000 0.00034 0.00034 2.09314 A44 2.09362 0.00001 0.00000 0.00051 0.00051 2.09414 A45 1.65500 0.00000 0.00000 0.00031 0.00031 1.65531 A46 1.71104 0.00001 0.00000 -0.00005 -0.00005 1.71100 A47 1.68843 0.00000 0.00000 0.00015 0.00015 1.68858 A48 2.02898 0.00001 0.00000 0.00027 0.00027 2.02925 A49 2.09329 -0.00001 0.00000 -0.00042 -0.00042 2.09287 A50 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09390 A51 2.10716 0.00000 0.00000 -0.00002 -0.00002 2.10715 A52 2.06325 0.00000 0.00000 0.00004 0.00004 2.06330 A53 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10011 A54 2.06329 0.00000 0.00000 -0.00004 -0.00004 2.06326 A55 2.10713 0.00000 0.00000 0.00003 0.00003 2.10717 A56 2.10013 0.00000 0.00000 -0.00002 -0.00002 2.10011 D1 3.12426 0.00000 0.00000 0.00022 0.00022 3.12448 D2 -0.00940 0.00000 0.00000 0.00031 0.00031 -0.00908 D3 -3.12439 0.00000 0.00000 -0.00001 -0.00001 -3.12439 D4 0.00926 0.00000 0.00000 -0.00012 -0.00012 0.00914 D5 0.00592 -0.00001 0.00000 -0.00040 -0.00040 0.00552 D6 2.68736 0.00000 0.00000 -0.00031 -0.00031 2.68704 D7 -2.42447 -0.00001 0.00000 0.00030 0.00030 -2.42417 D8 -1.94918 0.00000 0.00000 -0.00013 -0.00013 -1.94931 D9 -3.12564 0.00000 0.00000 -0.00029 -0.00029 -3.12593 D10 -0.44420 0.00001 0.00000 -0.00020 -0.00020 -0.44440 D11 0.72715 -0.00001 0.00000 0.00041 0.00042 0.72757 D12 1.20245 0.00000 0.00000 -0.00002 -0.00002 1.20242 D13 -2.68713 0.00000 0.00000 -0.00044 -0.00043 -2.68756 D14 -0.00555 0.00000 0.00000 -0.00013 -0.00013 -0.00568 D15 1.94921 0.00000 0.00000 -0.00006 -0.00006 1.94914 D16 0.44442 0.00000 0.00000 -0.00057 -0.00057 0.44385 D17 3.12600 0.00000 0.00000 -0.00027 -0.00027 3.12573 D18 -1.20243 0.00000 0.00000 -0.00020 -0.00020 -1.20263 D19 -2.43764 0.00000 0.00000 0.00202 0.00202 -2.43562 D20 1.25752 0.00000 0.00000 0.00173 0.00173 1.25925 D21 -0.67753 -0.00001 0.00000 0.00122 0.00122 -0.67631 D22 -0.00022 0.00000 0.00000 0.00032 0.00032 0.00010 D23 -2.64832 0.00000 0.00000 0.00044 0.00044 -2.64788 D24 2.76302 0.00000 0.00000 0.00064 0.00064 2.76367 D25 1.86253 0.00000 0.00000 0.00044 0.00044 1.86297 D26 2.64796 0.00000 0.00000 0.00061 0.00061 2.64856 D27 -0.00014 0.00000 0.00000 0.00073 0.00073 0.00058 D28 -0.87199 -0.00001 0.00000 0.00093 0.00093 -0.87105 D29 -1.77248 -0.00001 0.00000 0.00073 0.00073 -1.77175 D30 -1.86310 0.00001 0.00000 0.00101 0.00101 -1.86209 D31 1.77199 0.00001 0.00000 0.00113 0.00113 1.77311 D32 0.90014 0.00000 0.00000 0.00133 0.00133 0.90148 D33 -0.00035 0.00000 0.00000 0.00113 0.00113 0.00078 D34 -3.05368 0.00001 0.00000 -0.00047 -0.00047 -3.05415 D35 1.18048 0.00000 0.00000 -0.00080 -0.00080 1.17968 D36 -0.94272 0.00000 0.00000 -0.00081 -0.00081 -0.94353 D37 1.12182 0.00001 0.00000 -0.00050 -0.00050 1.12133 D38 -0.92720 0.00000 0.00000 -0.00083 -0.00083 -0.92803 D39 -3.05040 0.00000 0.00000 -0.00084 -0.00084 -3.05124 D40 -1.10654 0.00000 0.00000 -0.00074 -0.00074 -1.10728 D41 3.12762 -0.00001 0.00000 -0.00108 -0.00108 3.12654 D42 1.00442 -0.00001 0.00000 -0.00109 -0.00109 1.00333 D43 0.35245 0.00000 0.00000 -0.00260 -0.00260 0.34984 D44 1.21133 0.00001 0.00000 -0.00166 -0.00166 1.20967 D45 -1.24532 0.00000 0.00000 -0.00121 -0.00121 -1.24653 D46 0.58979 0.00000 0.00000 -0.00075 -0.00075 0.58904 D47 3.05373 0.00002 0.00000 -0.00051 -0.00051 3.05322 D48 -1.17978 0.00000 0.00000 -0.00131 -0.00131 -1.18109 D49 0.94316 0.00001 0.00000 -0.00079 -0.00079 0.94237 D50 1.10679 0.00001 0.00000 -0.00068 -0.00068 1.10611 D51 -3.12672 -0.00001 0.00000 -0.00149 -0.00149 -3.12820 D52 -1.00377 0.00000 0.00000 -0.00097 -0.00097 -1.00474 D53 -1.12160 0.00001 0.00000 -0.00088 -0.00088 -1.12248 D54 0.92808 -0.00001 0.00000 -0.00169 -0.00169 0.92639 D55 3.05102 0.00000 0.00000 -0.00117 -0.00117 3.04985 D56 -0.42438 0.00000 0.00000 0.00044 0.00044 -0.42394 D57 1.62530 -0.00002 0.00000 -0.00037 -0.00037 1.62493 D58 -2.53494 0.00000 0.00000 0.00015 0.00015 -2.53479 D59 2.61655 0.00000 0.00000 0.00178 0.00178 2.61833 D60 -1.60704 0.00001 0.00000 0.00178 0.00178 -1.60526 D61 0.58909 0.00000 0.00000 0.00200 0.00200 0.59109 D62 2.02925 0.00000 0.00000 0.00280 0.00280 2.03205 D63 -0.00169 0.00000 0.00000 0.00295 0.00295 0.00126 D64 -2.09267 0.00000 0.00000 0.00294 0.00294 -2.08974 D65 -0.00168 0.00000 0.00000 0.00293 0.00293 0.00125 D66 -2.03263 0.00000 0.00000 0.00309 0.00309 -2.02955 D67 2.15957 0.00000 0.00000 0.00307 0.00307 2.16265 D68 -2.16288 0.00000 0.00000 0.00270 0.00270 -2.16017 D69 2.08936 0.00001 0.00000 0.00285 0.00285 2.09222 D70 -0.00162 0.00001 0.00000 0.00284 0.00284 0.00122 D71 -2.98068 0.00000 0.00000 -0.00189 -0.00189 -2.98257 D72 -1.21051 0.00001 0.00000 -0.00174 -0.00174 -1.21225 D73 1.54613 0.00000 0.00000 -0.00217 -0.00217 1.54396 D74 -0.96435 -0.00001 0.00000 -0.00219 -0.00219 -0.96654 D75 0.80581 0.00000 0.00000 -0.00203 -0.00203 0.80378 D76 -2.72073 -0.00001 0.00000 -0.00247 -0.00247 -2.72320 D77 1.19547 -0.00001 0.00000 -0.00186 -0.00186 1.19362 D78 2.96564 0.00000 0.00000 -0.00170 -0.00170 2.96394 D79 -0.56090 -0.00001 0.00000 -0.00214 -0.00213 -0.56304 D80 1.46897 0.00000 0.00000 0.00068 0.00068 1.46965 D81 1.60546 0.00000 0.00000 0.00166 0.00166 1.60712 D82 -2.75456 0.00000 0.00000 0.00058 0.00058 -2.75398 D83 -2.61806 0.00000 0.00000 0.00156 0.00156 -2.61650 D84 -0.72723 0.00000 0.00000 0.00058 0.00058 -0.72665 D85 -0.59074 0.00000 0.00000 0.00157 0.00157 -0.58917 D86 -1.19332 -0.00001 0.00000 -0.00193 -0.00193 -1.19526 D87 -2.96413 0.00000 0.00000 -0.00140 -0.00140 -2.96553 D88 0.56329 0.00000 0.00000 -0.00199 -0.00199 0.56130 D89 0.96654 0.00000 0.00000 -0.00168 -0.00168 0.96486 D90 -0.80427 0.00000 0.00000 -0.00114 -0.00114 -0.80542 D91 2.72315 0.00000 0.00000 -0.00174 -0.00174 2.72141 D92 2.98279 -0.00001 0.00000 -0.00185 -0.00185 2.98095 D93 1.21198 0.00000 0.00000 -0.00131 -0.00131 1.21067 D94 -1.54378 0.00000 0.00000 -0.00190 -0.00190 -1.54568 D95 1.15005 0.00000 0.00000 -0.00019 -0.00019 1.14986 D96 -1.82199 0.00000 0.00000 -0.00007 -0.00007 -1.82206 D97 -0.58786 -0.00001 0.00000 0.00017 0.00017 -0.58769 D98 2.72329 -0.00001 0.00000 0.00028 0.00028 2.72357 D99 2.95377 0.00000 0.00000 -0.00018 -0.00018 2.95359 D100 -0.01826 0.00000 0.00000 -0.00007 -0.00007 -0.01833 D101 1.82215 0.00001 0.00000 -0.00007 -0.00007 1.82208 D102 -1.14990 0.00001 0.00000 -0.00003 -0.00003 -1.14993 D103 -2.72368 0.00000 0.00000 0.00029 0.00029 -2.72339 D104 0.58745 0.00000 0.00000 0.00033 0.00033 0.58778 D105 0.01861 0.00000 0.00000 -0.00010 -0.00010 0.01851 D106 -2.95344 0.00000 0.00000 -0.00006 -0.00006 -2.95350 D107 -0.00023 0.00000 0.00000 0.00059 0.00059 0.00035 D108 2.97251 0.00000 0.00000 0.00048 0.00048 2.97299 D109 -2.97299 0.00000 0.00000 0.00062 0.00062 -2.97237 D110 -0.00025 0.00000 0.00000 0.00051 0.00051 0.00026 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004467 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-1.508280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.617655 0.578992 -3.382278 2 6 0 -9.928583 0.080860 -3.518352 3 8 0 -10.043770 -1.133958 -3.545857 4 6 0 -8.684164 1.986339 -3.393205 5 8 0 -7.620020 2.577199 -3.302205 6 6 0 -10.107021 2.403795 -3.530645 7 1 0 -10.361532 3.370251 -3.972967 8 6 0 -10.875986 1.226279 -3.608062 9 1 0 -11.834224 1.114595 -4.121687 10 6 0 -11.887513 3.522031 -1.792395 11 1 0 -12.254380 4.144673 -0.928735 12 1 0 -12.038572 4.140770 -2.716612 13 6 0 -12.719576 2.249325 -1.877324 14 1 0 -13.288130 2.227319 -2.844850 15 1 0 -13.489472 2.257439 -1.055525 16 6 0 -11.917599 1.001997 -1.726379 17 1 0 -12.439185 0.057051 -1.950570 18 6 0 -10.434328 3.270531 -1.576663 19 1 0 -9.767586 4.142159 -1.681126 20 6 0 -10.023148 2.164593 -0.836057 21 1 0 -9.042666 2.155485 -0.336093 22 6 0 -10.786765 0.996995 -0.912960 23 1 0 -10.413849 0.059124 -0.473956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408965 0.000000 3 O 2.234895 1.220577 0.000000 4 C 1.408960 2.279274 3.407063 0.000000 5 O 2.234842 3.407035 4.439213 1.220573 0.000000 6 C 2.360112 2.329811 3.538351 1.489188 2.503483 7 H 3.343823 3.348763 4.535559 2.250534 2.931679 8 C 2.360088 1.489163 2.503432 2.329794 3.538340 9 H 3.343638 2.250353 2.931433 3.348657 4.535447 10 C 4.677733 4.319490 5.305869 3.896459 4.624255 11 H 5.653293 5.350703 6.292858 4.845458 5.437613 12 H 4.983176 4.645181 5.699968 4.043687 4.723481 13 C 4.677676 3.896775 4.624991 4.318751 5.305022 14 H 4.981882 4.043198 4.723925 4.642765 5.697285 15 H 5.653810 4.845920 5.438400 5.350629 6.292876 16 C 3.716257 2.831226 3.374024 3.768599 4.840834 17 H 4.114159 2.960005 3.114716 4.461338 5.603786 18 C 3.715498 3.768279 4.840432 2.830556 3.373208 19 H 4.112471 4.460433 5.602759 2.958476 3.112722 20 C 3.312519 3.397880 4.268943 2.891999 3.468019 21 H 3.456184 3.900728 4.703745 3.082704 3.316562 22 C 3.313200 2.892031 3.467729 3.398727 4.270106 23 H 3.457587 3.082904 3.316169 3.902304 4.705866 6 7 8 9 10 6 C 0.000000 7 H 1.092914 0.000000 8 C 1.408490 2.234823 0.000000 9 H 2.234860 2.697949 1.092934 0.000000 10 C 2.728025 2.665811 3.096823 3.350252 0.000000 11 H 3.796280 3.667418 4.194733 4.421860 1.126136 12 H 2.722245 2.232619 3.261985 3.342713 1.122423 13 C 3.095606 3.347920 2.727802 2.666201 1.522932 14 H 3.258975 3.338250 2.720848 2.232109 2.178455 15 H 4.193879 4.419709 3.795925 3.667054 2.169894 16 C 2.915238 3.616232 2.162404 2.399402 2.521078 17 H 3.666448 4.402730 2.560853 2.489603 3.512186 18 C 2.162500 2.399482 2.915581 3.617308 1.490484 19 H 2.560829 2.490210 3.666604 4.403802 2.211567 20 C 2.706484 3.377620 3.048242 3.895877 2.496614 21 H 3.376340 4.054863 3.863970 4.817361 3.475834 22 C 3.048510 3.895742 2.706309 3.377414 2.891515 23 H 3.864579 4.817611 3.376158 4.054309 3.987692 11 12 13 14 15 11 H 0.000000 12 H 1.800859 0.000000 13 C 2.169924 2.178470 0.000000 14 H 2.901099 2.288915 1.122428 0.000000 15 H 2.259021 2.900216 1.126126 1.800869 0.000000 16 C 3.259765 3.293493 1.490564 2.151917 2.120605 17 H 4.217458 4.174215 2.211346 2.496099 2.597290 18 C 2.120502 2.151836 2.521035 3.292533 3.260652 19 H 2.598123 2.495918 3.512201 4.173139 4.218528 20 C 2.984578 3.391710 2.891737 3.833965 3.474506 21 H 3.824029 4.310879 3.987965 4.931834 4.505781 22 C 3.473042 3.834514 2.496816 3.391566 2.985577 23 H 4.504008 4.932450 3.476032 4.310882 3.824954 16 17 18 19 20 16 C 0.000000 17 H 1.102377 0.000000 18 C 2.714546 3.806010 0.000000 19 H 3.805946 4.888573 1.102358 0.000000 20 C 2.394420 3.394276 1.393077 2.165692 0.000000 21 H 3.395389 4.306542 2.172340 2.506292 1.100632 22 C 1.393005 2.165785 2.394510 3.394239 1.397251 23 H 2.172288 2.506468 3.395514 4.306517 2.171811 21 22 23 21 H 0.000000 22 C 2.171809 0.000000 23 H 2.508760 1.100633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154815 -0.000336 0.218452 2 6 0 -1.467132 1.139463 -0.243210 3 8 0 -1.949725 2.219342 0.058074 4 6 0 -1.466694 -1.139811 -0.243343 5 8 0 -1.948981 -2.219870 0.057770 6 6 0 -0.277201 -0.704145 -1.026277 7 1 0 0.142626 -1.348736 -1.802620 8 6 0 -0.277541 0.704346 -1.026250 9 1 0 0.141517 1.349213 -1.802807 10 6 0 2.401864 -0.761850 -0.515003 11 1 0 3.376207 -1.129340 -0.086296 12 1 0 2.353656 -1.145846 -1.568596 13 6 0 2.401593 0.761081 -0.516423 14 1 0 2.351932 1.143068 -1.570683 15 1 0 3.376344 1.129679 -0.089626 16 6 0 1.303641 1.357447 0.296367 17 1 0 1.154019 2.444483 0.190519 18 6 0 1.303201 -1.357098 0.297501 19 1 0 1.152725 -2.444090 0.192635 20 6 0 0.845722 -0.697842 1.436255 21 1 0 0.348214 -1.253138 2.245899 22 6 0 0.846164 0.699408 1.435735 23 1 0 0.349220 1.255622 2.245097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577885 0.8581521 0.6509759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6254637304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 -0.000007 -0.000062 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047436932E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9989 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 8 0.000024753 -0.000031391 0.000006189 2 6 0.000033351 -0.000034873 0.000008738 3 8 0.000015173 0.000019521 -0.000001176 4 6 0.000017971 -0.000007222 -0.000005951 5 8 -0.000005904 -0.000004286 0.000000542 6 6 -0.000022320 -0.000008647 -0.000003561 7 1 -0.000006007 0.000006747 0.000002465 8 6 -0.000039763 0.000047604 -0.000026329 9 1 -0.000011146 0.000014850 0.000012720 10 6 -0.000015843 0.000045355 -0.000004767 11 1 0.000000902 -0.000002572 0.000001053 12 1 -0.000000569 -0.000011958 -0.000013369 13 6 -0.000002724 -0.000018630 0.000020190 14 1 0.000011420 -0.000001155 -0.000006519 15 1 0.000002976 -0.000002761 0.000001648 16 6 -0.000073158 0.000015804 -0.000032499 17 1 0.000021978 -0.000007043 0.000010488 18 6 0.000029628 -0.000055255 0.000031594 19 1 -0.000005029 0.000005764 -0.000000424 20 6 0.000003837 0.000035003 -0.000009854 21 1 -0.000001511 0.000000375 0.000002256 22 6 0.000021621 -0.000004792 0.000006069 23 1 0.000000363 -0.000000438 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073158 RMS 0.000020365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063502 RMS 0.000008161 Search for a saddle point. Step number 40 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 11 20 28 29 30 31 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07441 0.00042 0.00239 0.00498 0.00631 Eigenvalues --- 0.00957 0.00975 0.01110 0.01174 0.01402 Eigenvalues --- 0.01468 0.01705 0.02024 0.02084 0.02385 Eigenvalues --- 0.02404 0.02569 0.02788 0.02839 0.02974 Eigenvalues --- 0.03139 0.03275 0.03318 0.03446 0.03726 Eigenvalues --- 0.04190 0.04666 0.05235 0.05511 0.05778 Eigenvalues --- 0.07461 0.08416 0.08985 0.10490 0.10676 Eigenvalues --- 0.10740 0.12341 0.14728 0.15315 0.18197 Eigenvalues --- 0.26903 0.27908 0.28501 0.30178 0.31852 Eigenvalues --- 0.32015 0.32983 0.34781 0.36282 0.37335 Eigenvalues --- 0.38270 0.39717 0.41515 0.41925 0.43433 Eigenvalues --- 0.43771 0.46480 0.51432 0.55685 0.67320 Eigenvalues --- 0.76657 1.00490 1.09804 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D103 1 -0.56080 -0.52900 0.22476 -0.12440 0.12137 D97 D88 D104 R23 D91 1 -0.11988 0.11802 0.10882 0.10573 0.10245 RFO step: Lambda0=2.834451507D-09 Lambda=-1.14670019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048402 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R2 2.66255 0.00001 0.00000 0.00001 0.00001 2.66256 R3 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R4 2.81411 0.00006 0.00000 0.00014 0.00014 2.81425 R5 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R6 2.81416 0.00003 0.00000 0.00009 0.00009 2.81424 R7 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R8 2.66166 -0.00002 0.00000 0.00001 0.00001 2.66167 R9 4.08653 0.00001 0.00000 -0.00009 -0.00009 4.08644 R10 4.21904 0.00000 0.00000 -0.00119 -0.00119 4.21785 R11 2.06535 0.00000 0.00000 0.00000 0.00000 2.06534 R12 5.14166 0.00000 0.00000 0.00072 0.00072 5.14238 R13 4.08635 0.00001 0.00000 -0.00009 -0.00009 4.08626 R14 4.21807 -0.00001 0.00000 -0.00031 -0.00031 4.21777 R15 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12806 R16 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R17 2.87792 0.00001 0.00000 0.00002 0.00002 2.87795 R18 2.81661 0.00002 0.00000 0.00005 0.00005 2.81666 R19 2.12108 0.00000 0.00000 0.00002 0.00002 2.12110 R20 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R21 2.81676 -0.00001 0.00000 -0.00004 -0.00004 2.81672 R22 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R23 2.63240 0.00003 0.00000 0.00010 0.00010 2.63250 R24 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R25 2.63253 -0.00003 0.00000 -0.00006 -0.00006 2.63248 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.64042 0.00001 0.00000 -0.00001 -0.00001 2.64041 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88438 -0.00002 0.00000 -0.00004 -0.00004 1.88434 A2 2.02846 -0.00002 0.00000 -0.00008 -0.00008 2.02838 A3 1.90267 0.00002 0.00000 0.00005 0.00005 1.90272 A4 2.35201 0.00001 0.00000 0.00003 0.00003 2.35204 A5 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 A6 1.90268 0.00002 0.00000 0.00004 0.00004 1.90272 A7 2.35207 -0.00001 0.00000 -0.00004 -0.00004 2.35204 A8 2.10336 0.00000 0.00000 -0.00005 -0.00005 2.10331 A9 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A10 1.74526 0.00000 0.00000 0.00041 0.00041 1.74566 A11 2.20173 0.00000 0.00000 0.00000 0.00000 2.20172 A12 1.54681 0.00000 0.00000 -0.00011 -0.00011 1.54670 A13 1.87770 0.00000 0.00000 -0.00013 -0.00013 1.87757 A14 1.82592 0.00000 0.00000 -0.00033 -0.00033 1.82558 A15 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A16 2.10308 0.00001 0.00000 0.00018 0.00018 2.10326 A17 2.55010 0.00001 0.00000 -0.00054 -0.00054 2.54956 A18 1.74594 0.00001 0.00000 -0.00017 -0.00017 1.74578 A19 2.20176 0.00000 0.00000 -0.00005 -0.00005 2.20171 A20 1.73251 0.00001 0.00000 0.00063 0.00063 1.73314 A21 1.87744 0.00000 0.00000 0.00012 0.00012 1.87756 A22 1.54681 -0.00001 0.00000 -0.00011 -0.00011 1.54670 A23 0.88541 0.00000 0.00000 -0.00013 -0.00013 0.88528 A24 1.85757 0.00000 0.00000 0.00012 0.00012 1.85769 A25 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A26 1.87540 0.00000 0.00000 0.00005 0.00005 1.87545 A27 1.91902 0.00000 0.00000 -0.00010 -0.00010 1.91892 A28 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92131 A29 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98200 A30 1.74367 0.00000 0.00000 0.00056 0.00056 1.74424 A31 1.91900 0.00000 0.00000 -0.00010 -0.00010 1.91889 A32 1.90372 0.00000 0.00000 0.00007 0.00007 1.90379 A33 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98200 A34 1.85760 0.00000 0.00000 0.00011 0.00011 1.85771 A35 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A36 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A37 1.36938 0.00000 0.00000 -0.00029 -0.00029 1.36908 A38 1.74459 0.00000 0.00000 -0.00027 -0.00027 1.74432 A39 1.65515 0.00000 0.00000 0.00007 0.00007 1.65522 A40 1.71110 0.00000 0.00000 0.00003 0.00003 1.71113 A41 1.68853 -0.00001 0.00000 0.00006 0.00006 1.68859 A42 2.02879 0.00001 0.00000 0.00028 0.00028 2.02907 A43 2.09314 0.00000 0.00000 -0.00010 -0.00010 2.09304 A44 2.09414 -0.00001 0.00000 -0.00023 -0.00023 2.09390 A45 1.65531 0.00000 0.00000 -0.00011 -0.00011 1.65520 A46 1.71100 0.00000 0.00000 0.00006 0.00006 1.71106 A47 1.68858 0.00000 0.00000 0.00000 0.00000 1.68858 A48 2.02925 -0.00001 0.00000 -0.00019 -0.00019 2.02906 A49 2.09287 0.00001 0.00000 0.00019 0.00019 2.09306 A50 2.09390 0.00000 0.00000 0.00002 0.00002 2.09393 A51 2.10715 0.00000 0.00000 0.00003 0.00003 2.10718 A52 2.06330 0.00000 0.00000 -0.00005 -0.00005 2.06325 A53 2.10011 0.00000 0.00000 0.00003 0.00003 2.10013 A54 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A55 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A56 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 D1 3.12448 0.00000 0.00000 -0.00017 -0.00017 3.12431 D2 -0.00908 0.00000 0.00000 -0.00016 -0.00016 -0.00924 D3 -3.12439 0.00000 0.00000 0.00006 0.00006 -3.12434 D4 0.00914 0.00000 0.00000 0.00008 0.00008 0.00922 D5 0.00552 0.00000 0.00000 0.00018 0.00018 0.00570 D6 2.68704 0.00000 0.00000 0.00031 0.00031 2.68736 D7 -2.42417 0.00000 0.00000 -0.00032 -0.00032 -2.42449 D8 -1.94931 0.00000 0.00000 0.00013 0.00013 -1.94918 D9 -3.12593 0.00000 0.00000 0.00019 0.00019 -3.12573 D10 -0.44440 0.00000 0.00000 0.00033 0.00033 -0.44408 D11 0.72757 0.00000 0.00000 -0.00030 -0.00030 0.72726 D12 1.20242 0.00000 0.00000 0.00014 0.00014 1.20257 D13 -2.68756 0.00000 0.00000 0.00015 0.00015 -2.68741 D14 -0.00568 0.00000 0.00000 0.00003 0.00003 -0.00565 D15 1.94914 0.00000 0.00000 0.00005 0.00005 1.94919 D16 0.44385 0.00000 0.00000 0.00018 0.00018 0.44404 D17 3.12573 0.00000 0.00000 0.00006 0.00006 3.12579 D18 -1.20263 0.00000 0.00000 0.00008 0.00008 -1.20255 D19 -2.43562 0.00000 0.00000 -0.00108 -0.00108 -2.43670 D20 1.25925 0.00000 0.00000 -0.00093 -0.00093 1.25832 D21 -0.67631 0.00000 0.00000 -0.00068 -0.00068 -0.67698 D22 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D23 -2.64788 0.00000 0.00000 -0.00035 -0.00035 -2.64823 D24 2.76367 0.00000 0.00000 -0.00025 -0.00025 2.76341 D25 1.86297 0.00001 0.00000 -0.00028 -0.00028 1.86269 D26 2.64856 0.00000 0.00000 -0.00027 -0.00027 2.64829 D27 0.00058 0.00000 0.00000 -0.00049 -0.00049 0.00009 D28 -0.87105 0.00000 0.00000 -0.00040 -0.00040 -0.87145 D29 -1.77175 0.00000 0.00000 -0.00043 -0.00043 -1.77217 D30 -1.86209 0.00000 0.00000 -0.00052 -0.00053 -1.86262 D31 1.77311 0.00000 0.00000 -0.00075 -0.00075 1.77237 D32 0.90148 0.00000 0.00000 -0.00065 -0.00065 0.90082 D33 0.00078 0.00000 0.00000 -0.00068 -0.00068 0.00010 D34 -3.05415 0.00000 0.00000 0.00035 0.00035 -3.05380 D35 1.17968 0.00000 0.00000 0.00056 0.00056 1.18024 D36 -0.94353 0.00001 0.00000 0.00052 0.00052 -0.94301 D37 1.12133 -0.00001 0.00000 0.00039 0.00039 1.12172 D38 -0.92803 0.00000 0.00000 0.00060 0.00060 -0.92743 D39 -3.05124 0.00000 0.00000 0.00056 0.00056 -3.05068 D40 -1.10728 0.00000 0.00000 0.00047 0.00047 -1.10682 D41 3.12654 0.00000 0.00000 0.00067 0.00067 3.12722 D42 1.00333 0.00001 0.00000 0.00064 0.00064 1.00397 D43 0.34984 0.00000 0.00000 0.00135 0.00135 0.35120 D44 1.20967 -0.00001 0.00000 0.00098 0.00098 1.21065 D45 -1.24653 0.00000 0.00000 0.00061 0.00061 -1.24592 D46 0.58904 0.00000 0.00000 0.00026 0.00026 0.58930 D47 3.05322 -0.00001 0.00000 0.00045 0.00045 3.05368 D48 -1.18109 0.00000 0.00000 0.00076 0.00076 -1.18033 D49 0.94237 0.00000 0.00000 0.00054 0.00054 0.94291 D50 1.10611 0.00000 0.00000 0.00053 0.00053 1.10665 D51 -3.12820 0.00001 0.00000 0.00084 0.00084 -3.12737 D52 -1.00474 0.00000 0.00000 0.00062 0.00062 -1.00412 D53 -1.12248 0.00000 0.00000 0.00060 0.00060 -1.12188 D54 0.92639 0.00001 0.00000 0.00091 0.00091 0.92730 D55 3.04985 0.00000 0.00000 0.00069 0.00069 3.05054 D56 -0.42394 0.00000 0.00000 -0.00016 -0.00016 -0.42411 D57 1.62493 0.00001 0.00000 0.00014 0.00014 1.62507 D58 -2.53479 0.00000 0.00000 -0.00008 -0.00008 -2.53488 D59 2.61833 0.00000 0.00000 -0.00086 -0.00086 2.61747 D60 -1.60526 0.00000 0.00000 -0.00082 -0.00082 -1.60608 D61 0.59109 0.00000 0.00000 -0.00096 -0.00096 0.59012 D62 2.03205 0.00000 0.00000 -0.00102 -0.00102 2.03103 D63 0.00126 0.00000 0.00000 -0.00114 -0.00114 0.00012 D64 -2.08974 0.00000 0.00000 -0.00117 -0.00117 -2.09091 D65 0.00125 0.00000 0.00000 -0.00112 -0.00112 0.00013 D66 -2.02955 0.00000 0.00000 -0.00124 -0.00124 -2.03078 D67 2.16265 -0.00001 0.00000 -0.00128 -0.00128 2.16137 D68 -2.16017 0.00000 0.00000 -0.00097 -0.00097 -2.16114 D69 2.09222 0.00000 0.00000 -0.00109 -0.00109 2.09113 D70 0.00122 -0.00001 0.00000 -0.00113 -0.00112 0.00010 D71 -2.98257 0.00000 0.00000 0.00079 0.00079 -2.98178 D72 -1.21225 0.00000 0.00000 0.00076 0.00076 -1.21149 D73 1.54396 0.00000 0.00000 0.00082 0.00082 1.54478 D74 -0.96654 0.00001 0.00000 0.00094 0.00094 -0.96560 D75 0.80378 0.00000 0.00000 0.00091 0.00091 0.80469 D76 -2.72320 0.00000 0.00000 0.00097 0.00097 -2.72223 D77 1.19362 0.00000 0.00000 0.00076 0.00076 1.19437 D78 2.96394 0.00000 0.00000 0.00073 0.00073 2.96467 D79 -0.56304 0.00000 0.00000 0.00079 0.00079 -0.56225 D80 1.46965 0.00000 0.00000 -0.00035 -0.00035 1.46930 D81 1.60712 0.00000 0.00000 -0.00078 -0.00078 1.60634 D82 -2.75398 0.00000 0.00000 -0.00026 -0.00026 -2.75424 D83 -2.61650 0.00000 0.00000 -0.00069 -0.00069 -2.61719 D84 -0.72665 0.00000 0.00000 -0.00023 -0.00023 -0.72688 D85 -0.58917 0.00000 0.00000 -0.00066 -0.00066 -0.58983 D86 -1.19526 0.00000 0.00000 0.00071 0.00071 -1.19454 D87 -2.96553 0.00000 0.00000 0.00060 0.00060 -2.96493 D88 0.56130 0.00000 0.00000 0.00080 0.00080 0.56210 D89 0.96486 0.00000 0.00000 0.00053 0.00053 0.96539 D90 -0.80542 0.00000 0.00000 0.00041 0.00041 -0.80500 D91 2.72141 0.00000 0.00000 0.00062 0.00062 2.72203 D92 2.98095 0.00000 0.00000 0.00064 0.00064 2.98158 D93 1.21067 0.00000 0.00000 0.00052 0.00052 1.21119 D94 -1.54568 0.00000 0.00000 0.00073 0.00073 -1.54496 D95 1.14986 0.00000 0.00000 0.00003 0.00003 1.14989 D96 -1.82206 0.00000 0.00000 -0.00007 -0.00007 -1.82213 D97 -0.58769 0.00000 0.00000 -0.00006 -0.00006 -0.58776 D98 2.72357 0.00000 0.00000 -0.00017 -0.00017 2.72340 D99 2.95359 0.00000 0.00000 0.00004 0.00004 2.95363 D100 -0.01833 0.00000 0.00000 -0.00007 -0.00007 -0.01840 D101 1.82208 0.00000 0.00000 0.00008 0.00008 1.82216 D102 -1.14993 0.00000 0.00000 0.00004 0.00004 -1.14989 D103 -2.72339 0.00000 0.00000 -0.00002 -0.00002 -2.72340 D104 0.58778 0.00000 0.00000 -0.00005 -0.00005 0.58773 D105 0.01851 0.00000 0.00000 0.00000 0.00000 0.01851 D106 -2.95350 0.00000 0.00000 -0.00004 -0.00004 -2.95354 D107 0.00035 0.00000 0.00000 -0.00029 -0.00029 0.00006 D108 2.97299 0.00000 0.00000 -0.00019 -0.00019 2.97280 D109 -2.97237 0.00000 0.00000 -0.00033 -0.00033 -2.97270 D110 0.00026 0.00000 0.00000 -0.00023 -0.00023 0.00004 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-5.592091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.617842 0.578574 -3.382406 2 6 0 -9.928926 0.080937 -3.518752 3 8 0 -10.044424 -1.133831 -3.546728 4 6 0 -8.683914 1.985949 -3.393021 5 8 0 -7.619593 2.576447 -3.301821 6 6 0 -10.106661 2.403954 -3.530426 7 1 0 -10.360767 3.370567 -3.972682 8 6 0 -10.876039 1.226719 -3.608098 9 1 0 -11.834445 1.115606 -4.121531 10 6 0 -11.887698 3.521923 -1.792811 11 1 0 -12.254813 4.145227 -0.929752 12 1 0 -12.038539 4.139799 -2.717639 13 6 0 -12.719667 2.249090 -1.876958 14 1 0 -13.288746 2.226898 -2.844182 15 1 0 -13.489020 2.257177 -1.054661 16 6 0 -11.917429 1.001908 -1.726410 17 1 0 -12.438619 0.056755 -1.950584 18 6 0 -10.434526 3.270622 -1.576563 19 1 0 -9.768026 4.142463 -1.680877 20 6 0 -10.023211 2.164824 -0.835879 21 1 0 -9.042854 2.155969 -0.335670 22 6 0 -10.786534 0.997054 -0.912982 23 1 0 -10.413432 0.059213 -0.474076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408963 0.000000 3 O 2.234830 1.220567 0.000000 4 C 1.408966 2.279240 3.406999 0.000000 5 O 2.234837 3.407000 4.439138 1.220568 0.000000 6 C 2.360192 2.329835 3.538370 1.489234 2.503503 7 H 3.343866 3.348761 4.535538 2.250557 2.931674 8 C 2.360187 1.489235 2.503507 2.329828 3.538363 9 H 3.343837 2.250530 2.931645 3.348742 4.535522 10 C 4.677828 4.319264 5.305651 3.896681 4.624690 11 H 5.653679 5.350805 6.293078 4.845771 5.438111 12 H 4.982510 4.643986 5.698689 4.043355 4.723603 13 C 4.677817 3.896743 4.624847 4.319143 5.305484 14 H 4.982370 4.043338 4.723738 4.643680 5.698326 15 H 5.653714 4.845826 5.438251 5.350751 6.292999 16 C 3.716021 2.831045 3.373883 3.768494 4.840712 17 H 4.113483 2.959441 3.114055 4.460967 5.603365 18 C 3.715983 3.768530 4.840757 2.830997 3.373758 19 H 4.113323 4.460904 5.603309 2.959271 3.113780 20 C 3.313012 3.398423 4.269693 2.892176 3.468095 21 H 3.457082 3.901653 4.704978 3.083041 3.316704 22 C 3.313066 2.892196 3.468143 3.398458 4.269725 23 H 3.457204 3.083062 3.316732 3.901767 4.705119 6 7 8 9 10 6 C 0.000000 7 H 1.092932 0.000000 8 C 1.408494 2.234840 0.000000 9 H 2.234834 2.697912 1.092933 0.000000 10 C 2.727866 2.665758 3.096237 3.349050 0.000000 11 H 3.796063 3.667006 4.194311 4.420720 1.126123 12 H 2.721384 2.231988 3.260423 3.340406 1.122422 13 C 3.096085 3.348758 2.727830 2.665805 1.522944 14 H 3.260053 3.339844 2.721228 2.231946 2.178395 15 H 4.194199 4.420458 3.795992 3.666946 2.169949 16 C 2.915319 3.616557 2.162356 2.399254 2.521065 17 H 3.666506 4.403146 2.560825 2.489820 3.512235 18 C 2.162450 2.399337 2.915408 3.616729 1.490512 19 H 2.560843 2.489887 3.666529 4.403265 2.211472 20 C 2.706424 3.377468 3.048369 3.895759 2.496748 21 H 3.376337 4.054627 3.864306 4.817477 3.475950 22 C 3.048378 3.895716 2.706364 3.377420 2.891648 23 H 3.864349 4.817477 3.376266 4.054526 3.987842 11 12 13 14 15 11 H 0.000000 12 H 1.800929 0.000000 13 C 2.169936 2.178408 0.000000 14 H 2.900698 2.288717 1.122437 0.000000 15 H 2.259115 2.900630 1.126117 1.800947 0.000000 16 C 3.260207 3.292957 1.490542 2.151866 2.120577 17 H 4.217995 4.173690 2.211502 2.496148 2.597668 18 C 2.120553 2.151832 2.521039 3.292839 3.260274 19 H 2.597750 2.496019 3.512192 4.173505 4.218085 20 C 2.985105 3.391621 2.891682 3.834169 3.473935 21 H 3.824495 4.310857 3.987881 4.932065 4.505062 22 C 3.473776 3.834208 2.496768 3.391625 2.985199 23 H 4.504868 4.932112 3.475970 4.310881 3.824574 16 17 18 19 20 16 C 0.000000 17 H 1.102364 0.000000 18 C 2.714502 3.805946 0.000000 19 H 3.805929 4.888539 1.102366 0.000000 20 C 2.394469 3.394219 1.393047 2.165685 0.000000 21 H 3.395467 4.306492 2.172330 2.506314 1.100631 22 C 1.393059 2.165680 2.394443 3.394203 1.397245 23 H 2.172331 2.506286 3.395448 4.306489 2.171813 21 22 23 21 H 0.000000 22 C 2.171818 0.000000 23 H 2.508790 1.100632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154892 -0.000099 0.218497 2 6 0 -1.467052 1.139570 -0.243246 3 8 0 -1.949643 2.219483 0.057881 4 6 0 -1.466912 -1.139670 -0.243287 5 8 0 -1.949352 -2.219655 0.057825 6 6 0 -0.277276 -0.704214 -1.026206 7 1 0 0.142345 -1.348880 -1.802623 8 6 0 -0.277349 0.704280 -1.026159 9 1 0 0.142138 1.349032 -1.802579 10 6 0 2.401789 -0.761447 -0.515726 11 1 0 3.376360 -1.129435 -0.088001 12 1 0 2.352707 -1.144446 -1.569640 13 6 0 2.401714 0.761497 -0.515865 14 1 0 2.352455 1.144270 -1.569868 15 1 0 3.376287 1.129680 -0.088326 16 6 0 1.303450 1.357303 0.296875 17 1 0 1.153403 2.444325 0.191633 18 6 0 1.303525 -1.357199 0.296998 19 1 0 1.153432 -2.444215 0.191739 20 6 0 0.846064 -0.698546 1.436070 21 1 0 0.348931 -1.254294 2.245632 22 6 0 0.846062 0.698699 1.436020 23 1 0 0.348955 1.254496 2.245565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578056 0.8580929 0.6509505 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6219970917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000008 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515048004078E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9989 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 8 -0.000001586 0.000003150 -0.000001736 2 6 0.000003376 0.000007086 0.000003338 3 8 -0.000001921 -0.000000944 -0.000000103 4 6 -0.000007252 -0.000002086 -0.000000648 5 8 0.000000219 0.000000505 -0.000000235 6 6 0.000001234 -0.000011566 -0.000000844 7 1 0.000000598 -0.000003755 0.000002033 8 6 0.000004454 0.000006379 -0.000006868 9 1 0.000001156 0.000001820 0.000000932 10 6 -0.000003724 0.000009783 0.000008321 11 1 0.000000054 0.000000600 -0.000000800 12 1 -0.000001500 0.000001694 -0.000005561 13 6 -0.000005941 -0.000018103 -0.000004721 14 1 0.000001312 -0.000001463 0.000003794 15 1 -0.000000068 0.000000535 -0.000000611 16 6 0.000003819 0.000004002 0.000009760 17 1 -0.000000409 -0.000000228 -0.000001965 18 6 0.000017967 0.000002270 -0.000001746 19 1 0.000001556 0.000000384 0.000002040 20 6 -0.000005828 0.000000859 0.000000300 21 1 -0.000000054 -0.000000013 -0.000000570 22 6 -0.000007379 -0.000001066 -0.000003369 23 1 -0.000000083 0.000000157 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018103 RMS 0.000004829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010832 RMS 0.000001922 Search for a saddle point. Step number 41 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 11 20 28 29 30 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07464 0.00017 0.00227 0.00498 0.00632 Eigenvalues --- 0.00958 0.00969 0.01111 0.01173 0.01400 Eigenvalues --- 0.01465 0.01711 0.02033 0.02084 0.02387 Eigenvalues --- 0.02407 0.02579 0.02790 0.02840 0.02978 Eigenvalues --- 0.03163 0.03279 0.03327 0.03445 0.03725 Eigenvalues --- 0.04191 0.04664 0.05238 0.05511 0.05781 Eigenvalues --- 0.07462 0.08416 0.08997 0.10491 0.10677 Eigenvalues --- 0.10744 0.12342 0.14730 0.15316 0.18211 Eigenvalues --- 0.26910 0.27911 0.28502 0.30209 0.31856 Eigenvalues --- 0.32028 0.32992 0.34791 0.36281 0.37339 Eigenvalues --- 0.38278 0.39717 0.41516 0.41925 0.43442 Eigenvalues --- 0.43774 0.46498 0.51472 0.55678 0.67318 Eigenvalues --- 0.76647 1.00491 1.09807 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D103 1 -0.56073 -0.52918 0.22483 -0.12406 0.12183 D97 D88 D104 R23 R25 1 -0.11968 0.11699 0.10885 0.10548 0.10246 RFO step: Lambda0=5.341508624D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042268 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00000 0.00000 0.00001 0.00001 2.66256 R2 2.66256 -0.00001 0.00000 -0.00002 -0.00002 2.66254 R3 2.30654 0.00000 0.00000 0.00001 0.00001 2.30655 R4 2.81425 0.00000 0.00000 -0.00005 -0.00005 2.81420 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81424 -0.00001 0.00000 -0.00002 -0.00002 2.81422 R7 2.06534 0.00000 0.00000 -0.00002 -0.00002 2.06533 R8 2.66167 -0.00001 0.00000 -0.00002 -0.00002 2.66165 R9 4.08644 0.00000 0.00000 -0.00023 -0.00023 4.08620 R10 4.21785 0.00000 0.00000 -0.00057 -0.00057 4.21728 R11 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R12 5.14238 0.00000 0.00000 0.00141 0.00141 5.14378 R13 4.08626 0.00000 0.00000 0.00010 0.00010 4.08636 R14 4.21777 0.00000 0.00000 0.00108 0.00108 4.21884 R15 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R16 2.12107 0.00000 0.00000 0.00004 0.00004 2.12111 R17 2.87795 0.00001 0.00000 0.00003 0.00003 2.87798 R18 2.81666 0.00001 0.00000 0.00002 0.00002 2.81667 R19 2.12110 0.00000 0.00000 -0.00004 -0.00004 2.12106 R20 2.12805 0.00000 0.00000 0.00001 0.00001 2.12807 R21 2.81672 0.00000 0.00000 -0.00001 -0.00001 2.81671 R22 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R23 2.63250 -0.00001 0.00000 -0.00005 -0.00005 2.63245 R24 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R25 2.63248 0.00000 0.00000 0.00006 0.00006 2.63254 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.64041 0.00000 0.00000 -0.00002 -0.00002 2.64039 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88434 0.00000 0.00000 0.00001 0.00001 1.88435 A2 2.02838 0.00000 0.00000 0.00004 0.00004 2.02843 A3 1.90272 0.00000 0.00000 -0.00003 -0.00003 1.90269 A4 2.35204 0.00000 0.00000 -0.00002 -0.00002 2.35203 A5 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A6 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A7 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A8 2.10331 0.00000 0.00000 -0.00005 -0.00005 2.10326 A9 1.86747 0.00000 0.00000 -0.00001 -0.00001 1.86746 A10 1.74566 0.00000 0.00000 0.00028 0.00028 1.74594 A11 2.20172 0.00000 0.00000 -0.00004 -0.00004 2.20169 A12 1.54670 0.00000 0.00000 -0.00001 -0.00001 1.54669 A13 1.87757 0.00000 0.00000 -0.00005 -0.00005 1.87752 A14 1.82558 0.00000 0.00000 -0.00037 -0.00037 1.82521 A15 1.86748 0.00000 0.00000 0.00003 0.00003 1.86751 A16 2.10326 0.00000 0.00000 0.00001 0.00001 2.10327 A17 2.54956 0.00000 0.00000 -0.00070 -0.00070 2.54886 A18 1.74578 0.00000 0.00000 -0.00032 -0.00032 1.74546 A19 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A20 1.73314 0.00000 0.00000 0.00057 0.00057 1.73370 A21 1.87756 0.00000 0.00000 0.00008 0.00008 1.87764 A22 1.54670 0.00000 0.00000 0.00014 0.00014 1.54685 A23 0.88528 0.00000 0.00000 -0.00021 -0.00021 0.88507 A24 1.85769 0.00000 0.00000 -0.00005 -0.00005 1.85765 A25 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A26 1.87545 0.00000 0.00000 0.00007 0.00007 1.87551 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.92131 0.00000 0.00000 -0.00005 -0.00005 1.92126 A29 1.98200 0.00000 0.00000 0.00002 0.00002 1.98202 A30 1.74424 0.00000 0.00000 0.00036 0.00036 1.74460 A31 1.91889 0.00000 0.00000 0.00005 0.00005 1.91894 A32 1.90379 0.00000 0.00000 -0.00005 -0.00005 1.90374 A33 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A34 1.85771 0.00000 0.00000 -0.00002 -0.00002 1.85769 A35 1.92130 0.00000 0.00000 0.00008 0.00008 1.92138 A36 1.87545 0.00000 0.00000 -0.00006 -0.00006 1.87539 A37 1.36908 0.00000 0.00000 -0.00050 -0.00050 1.36858 A38 1.74432 0.00000 0.00000 -0.00048 -0.00048 1.74384 A39 1.65522 0.00000 0.00000 0.00007 0.00007 1.65529 A40 1.71113 0.00000 0.00000 -0.00008 -0.00008 1.71105 A41 1.68859 0.00000 0.00000 0.00005 0.00005 1.68864 A42 2.02907 0.00000 0.00000 -0.00004 -0.00004 2.02902 A43 2.09304 0.00000 0.00000 -0.00010 -0.00010 2.09294 A44 2.09390 0.00000 0.00000 0.00012 0.00012 2.09402 A45 1.65520 0.00000 0.00000 -0.00003 -0.00003 1.65516 A46 1.71106 0.00000 0.00000 0.00010 0.00010 1.71116 A47 1.68858 0.00000 0.00000 -0.00007 -0.00007 1.68851 A48 2.02906 0.00000 0.00000 0.00007 0.00007 2.02913 A49 2.09306 0.00000 0.00000 0.00001 0.00001 2.09307 A50 2.09393 0.00000 0.00000 -0.00008 -0.00008 2.09385 A51 2.10718 0.00000 0.00000 -0.00006 -0.00006 2.10712 A52 2.06325 0.00000 0.00000 0.00008 0.00008 2.06332 A53 2.10013 0.00000 0.00000 -0.00002 -0.00002 2.10011 A54 2.06327 0.00000 0.00000 -0.00004 -0.00004 2.06323 A55 2.10716 0.00000 0.00000 0.00003 0.00003 2.10719 A56 2.10013 0.00000 0.00000 0.00001 0.00001 2.10013 D1 3.12431 0.00000 0.00000 0.00016 0.00016 3.12448 D2 -0.00924 0.00000 0.00000 0.00016 0.00016 -0.00908 D3 -3.12434 0.00000 0.00000 -0.00014 -0.00014 -3.12447 D4 0.00922 0.00000 0.00000 -0.00016 -0.00016 0.00906 D5 0.00570 0.00000 0.00000 -0.00009 -0.00009 0.00561 D6 2.68736 0.00000 0.00000 -0.00005 -0.00005 2.68731 D7 -2.42449 0.00000 0.00000 -0.00024 -0.00024 -2.42473 D8 -1.94918 0.00000 0.00000 -0.00007 -0.00007 -1.94925 D9 -3.12573 0.00000 0.00000 -0.00010 -0.00010 -3.12583 D10 -0.44408 0.00000 0.00000 -0.00005 -0.00005 -0.44413 D11 0.72726 0.00000 0.00000 -0.00025 -0.00025 0.72701 D12 1.20257 0.00000 0.00000 -0.00007 -0.00007 1.20249 D13 -2.68741 0.00000 0.00000 0.00030 0.00030 -2.68711 D14 -0.00565 0.00000 0.00000 0.00010 0.00010 -0.00555 D15 1.94919 0.00000 0.00000 0.00016 0.00016 1.94935 D16 0.44404 0.00000 0.00000 0.00027 0.00027 0.44430 D17 3.12579 0.00000 0.00000 0.00007 0.00007 3.12586 D18 -1.20255 0.00000 0.00000 0.00012 0.00012 -1.20242 D19 -2.43670 0.00000 0.00000 -0.00084 -0.00084 -2.43753 D20 1.25832 0.00000 0.00000 -0.00060 -0.00060 1.25771 D21 -0.67698 0.00000 0.00000 -0.00052 -0.00052 -0.67751 D22 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D23 -2.64823 0.00000 0.00000 -0.00007 -0.00007 -2.64830 D24 2.76341 0.00000 0.00000 -0.00039 -0.00039 2.76303 D25 1.86269 0.00000 0.00000 -0.00032 -0.00032 1.86237 D26 2.64829 0.00000 0.00000 -0.00022 -0.00022 2.64807 D27 0.00009 0.00000 0.00000 -0.00028 -0.00028 -0.00019 D28 -0.87145 0.00000 0.00000 -0.00060 -0.00060 -0.87205 D29 -1.77217 0.00000 0.00000 -0.00053 -0.00053 -1.77271 D30 -1.86262 0.00000 0.00000 -0.00030 -0.00030 -1.86291 D31 1.77237 0.00000 0.00000 -0.00036 -0.00036 1.77201 D32 0.90082 0.00000 0.00000 -0.00068 -0.00068 0.90015 D33 0.00010 0.00000 0.00000 -0.00061 -0.00061 -0.00051 D34 -3.05380 0.00000 0.00000 0.00039 0.00039 -3.05341 D35 1.18024 0.00000 0.00000 0.00031 0.00031 1.18055 D36 -0.94301 0.00000 0.00000 0.00038 0.00038 -0.94263 D37 1.12172 0.00000 0.00000 0.00042 0.00042 1.12213 D38 -0.92743 0.00000 0.00000 0.00034 0.00034 -0.92710 D39 -3.05068 0.00000 0.00000 0.00041 0.00041 -3.05027 D40 -1.10682 0.00000 0.00000 0.00047 0.00047 -1.10634 D41 3.12722 0.00000 0.00000 0.00039 0.00039 3.12761 D42 1.00397 0.00000 0.00000 0.00047 0.00047 1.00444 D43 0.35120 0.00000 0.00000 0.00102 0.00102 0.35221 D44 1.21065 0.00000 0.00000 0.00075 0.00075 1.21140 D45 -1.24592 0.00000 0.00000 0.00068 0.00068 -1.24524 D46 0.58930 0.00000 0.00000 0.00034 0.00034 0.58965 D47 3.05368 0.00000 0.00000 0.00037 0.00037 3.05404 D48 -1.18033 0.00000 0.00000 0.00032 0.00032 -1.18001 D49 0.94291 0.00000 0.00000 0.00044 0.00044 0.94335 D50 1.10665 0.00000 0.00000 0.00044 0.00044 1.10708 D51 -3.12737 0.00000 0.00000 0.00040 0.00040 -3.12697 D52 -1.00412 0.00000 0.00000 0.00051 0.00051 -1.00361 D53 -1.12188 0.00000 0.00000 0.00038 0.00038 -1.12150 D54 0.92730 0.00000 0.00000 0.00034 0.00034 0.92763 D55 3.05054 0.00000 0.00000 0.00045 0.00045 3.05099 D56 -0.42411 0.00000 0.00000 -0.00018 -0.00018 -0.42429 D57 1.62507 0.00000 0.00000 -0.00022 -0.00022 1.62485 D58 -2.53488 0.00000 0.00000 -0.00010 -0.00010 -2.53498 D59 2.61747 0.00000 0.00000 -0.00070 -0.00070 2.61677 D60 -1.60608 0.00000 0.00000 -0.00072 -0.00072 -1.60680 D61 0.59012 0.00000 0.00000 -0.00073 -0.00073 0.58939 D62 2.03103 0.00000 0.00000 -0.00118 -0.00118 2.02985 D63 0.00012 0.00000 0.00000 -0.00116 -0.00116 -0.00104 D64 -2.09091 0.00000 0.00000 -0.00105 -0.00105 -2.09196 D65 0.00013 0.00000 0.00000 -0.00113 -0.00113 -0.00100 D66 -2.03078 0.00000 0.00000 -0.00111 -0.00111 -2.03189 D67 2.16137 0.00000 0.00000 -0.00099 -0.00099 2.16038 D68 -2.16114 0.00000 0.00000 -0.00108 -0.00108 -2.16222 D69 2.09113 0.00000 0.00000 -0.00105 -0.00105 2.09007 D70 0.00010 0.00000 0.00000 -0.00094 -0.00094 -0.00084 D71 -2.98178 0.00000 0.00000 0.00069 0.00069 -2.98109 D72 -1.21149 0.00000 0.00000 0.00080 0.00080 -1.21069 D73 1.54478 0.00000 0.00000 0.00079 0.00079 1.54557 D74 -0.96560 0.00000 0.00000 0.00065 0.00065 -0.96496 D75 0.80469 0.00000 0.00000 0.00076 0.00076 0.80545 D76 -2.72223 0.00000 0.00000 0.00074 0.00074 -2.72148 D77 1.19437 0.00000 0.00000 0.00062 0.00062 1.19499 D78 2.96467 0.00000 0.00000 0.00073 0.00073 2.96540 D79 -0.56225 0.00000 0.00000 0.00072 0.00072 -0.56153 D80 1.46930 0.00000 0.00000 -0.00028 -0.00028 1.46902 D81 1.60634 0.00000 0.00000 -0.00076 -0.00076 1.60559 D82 -2.75424 0.00000 0.00000 -0.00032 -0.00032 -2.75456 D83 -2.61719 0.00000 0.00000 -0.00080 -0.00080 -2.61799 D84 -0.72688 0.00000 0.00000 -0.00035 -0.00035 -0.72723 D85 -0.58983 0.00000 0.00000 -0.00084 -0.00084 -0.59067 D86 -1.19454 0.00000 0.00000 0.00068 0.00068 -1.19387 D87 -2.96493 0.00000 0.00000 0.00074 0.00074 -2.96419 D88 0.56210 0.00000 0.00000 0.00076 0.00076 0.56287 D89 0.96539 0.00000 0.00000 0.00079 0.00079 0.96618 D90 -0.80500 0.00000 0.00000 0.00085 0.00085 -0.80415 D91 2.72203 0.00000 0.00000 0.00088 0.00088 2.72291 D92 2.98158 0.00000 0.00000 0.00078 0.00078 2.98237 D93 1.21119 0.00000 0.00000 0.00084 0.00084 1.21204 D94 -1.54496 0.00000 0.00000 0.00087 0.00087 -1.54409 D95 1.14989 0.00000 0.00000 -0.00007 -0.00007 1.14983 D96 -1.82213 0.00000 0.00000 -0.00005 -0.00005 -1.82219 D97 -0.58776 0.00000 0.00000 -0.00016 -0.00016 -0.58792 D98 2.72340 0.00000 0.00000 -0.00015 -0.00015 2.72326 D99 2.95363 0.00000 0.00000 -0.00010 -0.00010 2.95353 D100 -0.01840 0.00000 0.00000 -0.00008 -0.00008 -0.01848 D101 1.82216 0.00000 0.00000 -0.00005 -0.00005 1.82211 D102 -1.14989 0.00000 0.00000 -0.00003 -0.00003 -1.14992 D103 -2.72340 0.00000 0.00000 -0.00013 -0.00013 -2.72353 D104 0.58773 0.00000 0.00000 -0.00011 -0.00011 0.58763 D105 0.01851 0.00000 0.00000 -0.00011 -0.00011 0.01840 D106 -2.95354 0.00000 0.00000 -0.00009 -0.00009 -2.95362 D107 0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00011 D108 2.97280 0.00000 0.00000 -0.00018 -0.00018 2.97261 D109 -2.97270 0.00000 0.00000 -0.00014 -0.00014 -2.97284 D110 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00012 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-4.675487D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.618026 0.578316 -3.382506 2 6 0 -9.929250 0.081056 -3.518950 3 8 0 -10.045136 -1.133677 -3.547057 4 6 0 -8.683714 1.985701 -3.392763 5 8 0 -7.619245 2.575895 -3.301289 6 6 0 -10.106316 2.404122 -3.530259 7 1 0 -10.360057 3.370801 -3.972559 8 6 0 -10.875994 1.227114 -3.608205 9 1 0 -11.834396 1.116369 -4.121716 10 6 0 -11.887853 3.521789 -1.793179 11 1 0 -12.255173 4.145676 -0.930637 12 1 0 -12.038589 4.139046 -2.718461 13 6 0 -12.719741 2.248837 -1.876610 14 1 0 -13.289583 2.226480 -2.843354 15 1 0 -13.488451 2.256932 -1.053704 16 6 0 -11.917249 1.001779 -1.726444 17 1 0 -12.438303 0.056602 -1.950858 18 6 0 -10.434676 3.270751 -1.576598 19 1 0 -9.768256 4.142689 -1.680675 20 6 0 -10.023300 2.164969 -0.835864 21 1 0 -9.042991 2.156297 -0.335552 22 6 0 -10.786367 0.997050 -0.913039 23 1 0 -10.413058 0.059250 -0.474226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408968 0.000000 3 O 2.234869 1.220572 0.000000 4 C 1.408954 2.279244 3.407021 0.000000 5 O 2.234834 3.407011 4.439175 1.220570 0.000000 6 C 2.360171 2.329832 3.538368 1.489221 2.503489 7 H 3.343771 3.348698 4.535477 2.250509 2.931642 8 C 2.360148 1.489208 2.503478 2.329798 3.538335 9 H 3.343795 2.250507 2.931620 3.348717 4.535506 10 C 4.677795 4.318918 5.305192 3.896761 4.624946 11 H 5.653898 5.350740 6.292971 4.845914 5.438385 12 H 4.981968 4.642992 5.697546 4.043114 4.723741 13 C 4.677866 3.896588 4.624425 4.319431 5.305821 14 H 4.983028 4.043651 4.723589 4.644767 5.699520 15 H 5.653504 4.845595 5.437781 5.350726 6.292929 16 C 3.715742 2.830716 3.373368 3.768352 4.840539 17 H 4.112945 2.958861 3.113176 4.460656 5.603019 18 C 3.716279 3.768599 4.840809 2.831198 3.374024 19 H 4.113880 4.461169 5.603577 2.959743 3.114399 20 C 3.313253 3.398601 4.269907 2.892121 3.467947 21 H 3.457536 3.902064 4.705527 3.082974 3.316431 22 C 3.312901 2.892139 3.468065 3.398178 4.269327 23 H 3.456829 3.083000 3.316735 3.901244 4.704379 6 7 8 9 10 6 C 0.000000 7 H 1.092923 0.000000 8 C 1.408484 2.234801 0.000000 9 H 2.234813 2.697848 1.092929 0.000000 10 C 2.727728 2.665832 3.095757 3.348281 0.000000 11 H 3.795870 3.666768 4.193985 4.420038 1.126116 12 H 2.720782 2.231688 3.259235 3.338771 1.122442 13 C 3.096556 3.349614 2.727956 2.665862 1.522959 14 H 3.261377 3.341661 2.721974 2.232515 2.178426 15 H 4.194499 4.421229 3.796173 3.667353 2.169931 16 C 2.915441 3.616925 2.162409 2.399442 2.521065 17 H 3.666541 4.403441 2.560802 2.490067 3.512176 18 C 2.162326 2.399210 2.915242 3.616379 1.490520 19 H 2.560831 2.489733 3.666473 4.402979 2.211530 20 C 2.706261 3.377320 3.048365 3.895696 2.496792 21 H 3.376126 4.054319 3.864393 4.817513 3.475986 22 C 3.048304 3.895779 2.706452 3.377604 2.891751 23 H 3.864176 4.817418 3.376394 4.054859 3.987961 11 12 13 14 15 11 H 0.000000 12 H 1.800908 0.000000 13 C 2.169951 2.178433 0.000000 14 H 2.900311 2.288776 1.122414 0.000000 15 H 2.259087 2.901012 1.126123 1.800922 0.000000 16 C 3.260612 3.292608 1.490536 2.151902 2.120534 17 H 4.218402 4.173168 2.211474 2.495916 2.597912 18 C 2.120606 2.151819 2.521078 3.293276 3.259875 19 H 2.597560 2.496282 3.512310 4.174137 4.217703 20 C 2.985539 3.391540 2.891536 3.834371 3.473210 21 H 3.824901 4.310819 3.987720 4.932295 4.504218 22 C 3.474413 3.834025 2.496673 3.391711 2.984686 23 H 4.505617 4.931905 3.475883 4.310922 3.824088 16 17 18 19 20 16 C 0.000000 17 H 1.102369 0.000000 18 C 2.714537 3.805961 0.000000 19 H 3.805993 4.888584 1.102372 0.000000 20 C 2.394408 3.394210 1.393080 2.165671 0.000000 21 H 3.395416 4.306515 2.172324 2.506216 1.100633 22 C 1.393034 2.165734 2.394517 3.394239 1.397233 23 H 2.172326 2.506405 3.395502 4.306480 2.171807 21 22 23 21 H 0.000000 22 C 2.171797 0.000000 23 H 2.508769 1.100630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154933 0.000243 0.218390 2 6 0 -1.466795 1.139747 -0.243332 3 8 0 -1.949084 2.219808 0.057772 4 6 0 -1.467123 -1.139497 -0.243197 5 8 0 -1.949744 -2.219368 0.058044 6 6 0 -0.277416 -0.704347 -1.026154 7 1 0 0.141913 -1.349107 -1.802639 8 6 0 -0.277214 0.704137 -1.026199 9 1 0 0.142445 1.348741 -1.802642 10 6 0 2.401619 -0.761295 -0.516225 11 1 0 3.376336 -1.129784 -0.089282 12 1 0 2.351946 -1.143559 -1.570398 13 6 0 2.401858 0.761664 -0.515314 14 1 0 2.353358 1.145215 -1.569045 15 1 0 3.376263 1.129302 -0.086908 16 6 0 1.303303 1.357121 0.297278 17 1 0 1.153090 2.444135 0.192137 18 6 0 1.303590 -1.357416 0.296562 19 1 0 1.153655 -2.444449 0.191195 20 6 0 0.846139 -0.699053 1.435846 21 1 0 0.349136 -1.255094 2.245289 22 6 0 0.845922 0.698181 1.436200 23 1 0 0.348657 1.253675 2.245854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8581189 0.6509593 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6236333047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000003 0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047824292E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9989 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 8 0.000004872 -0.000014531 0.000006971 2 6 0.000008976 -0.000005507 -0.000005046 3 8 0.000006905 0.000009101 0.000000143 4 6 0.000011601 0.000002246 -0.000002063 5 8 -0.000001480 -0.000002226 -0.000000481 6 6 -0.000005873 0.000011108 0.000001654 7 1 -0.000000880 0.000006485 -0.000003346 8 6 -0.000025661 -0.000009961 0.000003585 9 1 -0.000003781 0.000003727 0.000005458 10 6 -0.000004223 0.000018038 -0.000004095 11 1 0.000001495 -0.000002688 0.000003074 12 1 -0.000001980 -0.000003539 0.000002099 13 6 0.000002243 -0.000000761 0.000009679 14 1 0.000004732 -0.000001900 -0.000008985 15 1 -0.000002553 -0.000000610 -0.000001322 16 6 -0.000032347 0.000005095 -0.000027749 17 1 0.000006784 -0.000001979 0.000004554 18 6 0.000017609 -0.000035275 0.000009827 19 1 -0.000007286 -0.000000802 -0.000002495 20 6 0.000002208 0.000022787 0.000000254 21 1 -0.000000006 0.000000279 0.000000902 22 6 0.000018654 0.000001428 0.000006780 23 1 -0.000000009 -0.000000514 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035275 RMS 0.000010004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022247 RMS 0.000003667 Search for a saddle point. Step number 42 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 11 20 28 29 30 31 32 33 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07475 0.00037 0.00123 0.00500 0.00655 Eigenvalues --- 0.00950 0.00959 0.01114 0.01162 0.01391 Eigenvalues --- 0.01460 0.01722 0.02041 0.02078 0.02391 Eigenvalues --- 0.02413 0.02627 0.02791 0.02846 0.02975 Eigenvalues --- 0.03254 0.03276 0.03344 0.03474 0.03720 Eigenvalues --- 0.04199 0.04655 0.05234 0.05521 0.05779 Eigenvalues --- 0.07467 0.08420 0.09054 0.10492 0.10682 Eigenvalues --- 0.10747 0.12352 0.14744 0.15318 0.18232 Eigenvalues --- 0.26915 0.27922 0.28505 0.30255 0.31856 Eigenvalues --- 0.32038 0.33014 0.34817 0.36280 0.37346 Eigenvalues --- 0.38299 0.39717 0.41517 0.41924 0.43451 Eigenvalues --- 0.43787 0.46516 0.51516 0.55627 0.67311 Eigenvalues --- 0.76610 1.00491 1.09813 Eigenvectors required to have negative eigenvalues: R13 R9 R8 D98 D103 1 -0.56121 -0.52867 0.22483 -0.12386 0.12149 D97 D88 D104 R23 D91 1 -0.11939 0.11894 0.10800 0.10521 0.10345 RFO step: Lambda0=7.979460773D-10 Lambda=-4.20760108D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026114 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00002 -0.00002 2.66255 R2 2.66254 0.00001 0.00000 0.00001 0.00001 2.66254 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 2.81420 0.00001 0.00000 0.00003 0.00003 2.81423 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81422 0.00001 0.00000 0.00003 0.00003 2.81425 R7 2.06533 0.00001 0.00000 0.00003 0.00003 2.06535 R8 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R9 4.08620 0.00000 0.00000 -0.00001 -0.00001 4.08620 R10 4.21728 0.00000 0.00000 0.00080 0.00080 4.21808 R11 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R12 5.14378 0.00000 0.00000 -0.00142 -0.00142 5.14237 R13 4.08636 -0.00001 0.00000 0.00007 0.00007 4.08643 R14 4.21884 0.00000 0.00000 -0.00165 -0.00165 4.21720 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12108 R17 2.87798 0.00000 0.00000 0.00000 0.00000 2.87798 R18 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R19 2.12106 0.00000 0.00000 0.00004 0.00004 2.12110 R20 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R21 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81669 R22 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08316 R23 2.63245 0.00002 0.00000 0.00004 0.00004 2.63250 R24 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R25 2.63254 -0.00002 0.00000 -0.00007 -0.00007 2.63247 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.64039 0.00000 0.00000 0.00002 0.00002 2.64041 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88435 0.00000 0.00000 -0.00003 -0.00003 1.88432 A2 2.02843 -0.00001 0.00000 -0.00006 -0.00006 2.02837 A3 1.90269 0.00001 0.00000 0.00005 0.00005 1.90274 A4 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A6 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A7 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A8 2.10326 0.00000 0.00000 -0.00003 -0.00003 2.10323 A9 1.86746 0.00000 0.00000 0.00001 0.00001 1.86747 A10 1.74594 0.00000 0.00000 -0.00009 -0.00009 1.74586 A11 2.20169 0.00000 0.00000 0.00002 0.00002 2.20171 A12 1.54669 0.00000 0.00000 0.00003 0.00003 1.54672 A13 1.87752 0.00000 0.00000 0.00004 0.00004 1.87756 A14 1.82521 0.00000 0.00000 0.00009 0.00009 1.82531 A15 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86747 A16 2.10327 0.00000 0.00000 0.00009 0.00009 2.10336 A17 2.54886 0.00001 0.00000 0.00038 0.00038 2.54924 A18 1.74546 0.00001 0.00000 0.00017 0.00017 1.74563 A19 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A20 1.73370 0.00000 0.00000 -0.00022 -0.00022 1.73348 A21 1.87764 0.00000 0.00000 -0.00006 -0.00006 1.87759 A22 1.54685 0.00000 0.00000 -0.00017 -0.00017 1.54668 A23 0.88507 0.00000 0.00000 0.00019 0.00019 0.88526 A24 1.85765 0.00000 0.00000 0.00008 0.00008 1.85773 A25 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A26 1.87551 0.00000 0.00000 -0.00007 -0.00007 1.87545 A27 1.91892 0.00000 0.00000 -0.00005 -0.00005 1.91887 A28 1.92126 0.00000 0.00000 0.00006 0.00006 1.92132 A29 1.98202 0.00000 0.00000 -0.00002 -0.00002 1.98200 A30 1.74460 0.00000 0.00000 -0.00031 -0.00031 1.74429 A31 1.91894 0.00000 0.00000 -0.00002 -0.00002 1.91892 A32 1.90374 0.00000 0.00000 0.00004 0.00004 1.90378 A33 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A34 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A35 1.92138 0.00000 0.00000 -0.00011 -0.00011 1.92127 A36 1.87539 0.00000 0.00000 0.00009 0.00009 1.87548 A37 1.36858 0.00000 0.00000 0.00047 0.00047 1.36905 A38 1.74384 0.00000 0.00000 0.00049 0.00049 1.74432 A39 1.65529 0.00000 0.00000 -0.00017 -0.00017 1.65513 A40 1.71105 0.00000 0.00000 0.00002 0.00002 1.71107 A41 1.68864 0.00000 0.00000 0.00000 0.00000 1.68864 A42 2.02902 0.00000 0.00000 0.00009 0.00009 2.02912 A43 2.09294 0.00000 0.00000 0.00009 0.00009 2.09303 A44 2.09402 0.00000 0.00000 -0.00012 -0.00012 2.09390 A45 1.65516 0.00000 0.00000 0.00009 0.00009 1.65525 A46 1.71116 0.00000 0.00000 -0.00007 -0.00007 1.71109 A47 1.68851 0.00000 0.00000 0.00009 0.00009 1.68860 A48 2.02913 0.00000 0.00000 -0.00010 -0.00010 2.02902 A49 2.09307 0.00001 0.00000 -0.00003 -0.00003 2.09304 A50 2.09385 0.00000 0.00000 0.00009 0.00009 2.09394 A51 2.10712 0.00000 0.00000 0.00006 0.00006 2.10717 A52 2.06332 0.00000 0.00000 -0.00008 -0.00008 2.06325 A53 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A54 2.06323 0.00000 0.00000 0.00005 0.00005 2.06327 A55 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A56 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 D1 3.12448 0.00000 0.00000 -0.00016 -0.00016 3.12432 D2 -0.00908 0.00000 0.00000 -0.00018 -0.00018 -0.00926 D3 -3.12447 0.00000 0.00000 0.00015 0.00015 -3.12432 D4 0.00906 0.00000 0.00000 0.00017 0.00017 0.00923 D5 0.00561 0.00000 0.00000 0.00013 0.00013 0.00573 D6 2.68731 0.00000 0.00000 0.00021 0.00021 2.68752 D7 -2.42473 0.00000 0.00000 0.00003 0.00003 -2.42470 D8 -1.94925 0.00000 0.00000 0.00014 0.00014 -1.94911 D9 -3.12583 0.00000 0.00000 0.00010 0.00010 -3.12574 D10 -0.44413 0.00000 0.00000 0.00018 0.00018 -0.44395 D11 0.72701 0.00000 0.00000 0.00000 0.00000 0.72701 D12 1.20249 0.00000 0.00000 0.00011 0.00011 1.20260 D13 -2.68711 0.00000 0.00000 -0.00010 -0.00010 -2.68721 D14 -0.00555 0.00000 0.00000 -0.00009 -0.00009 -0.00564 D15 1.94935 0.00000 0.00000 -0.00008 -0.00008 1.94927 D16 0.44430 0.00000 0.00000 -0.00009 -0.00009 0.44422 D17 3.12586 0.00000 0.00000 -0.00007 -0.00007 3.12579 D18 -1.20242 0.00000 0.00000 -0.00006 -0.00006 -1.20249 D19 -2.43753 0.00000 0.00000 0.00032 0.00032 -2.43721 D20 1.25771 0.00000 0.00000 0.00031 0.00031 1.25802 D21 -0.67751 0.00000 0.00000 0.00023 0.00023 -0.67727 D22 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D23 -2.64830 0.00000 0.00000 -0.00014 -0.00014 -2.64844 D24 2.76303 0.00000 0.00000 0.00026 0.00026 2.76329 D25 1.86237 0.00000 0.00000 0.00013 0.00013 1.86250 D26 2.64807 0.00000 0.00000 -0.00002 -0.00002 2.64805 D27 -0.00019 0.00000 0.00000 -0.00014 -0.00014 -0.00034 D28 -0.87205 0.00000 0.00000 0.00026 0.00026 -0.87179 D29 -1.77271 0.00000 0.00000 0.00012 0.00012 -1.77259 D30 -1.86291 0.00000 0.00000 0.00006 0.00006 -1.86286 D31 1.77201 0.00000 0.00000 -0.00006 -0.00006 1.77194 D32 0.90015 0.00000 0.00000 0.00034 0.00034 0.90049 D33 -0.00051 0.00000 0.00000 0.00020 0.00020 -0.00031 D34 -3.05341 0.00000 0.00000 -0.00012 -0.00012 -3.05353 D35 1.18055 0.00000 0.00000 -0.00002 -0.00002 1.18052 D36 -0.94263 0.00000 0.00000 -0.00012 -0.00012 -0.94275 D37 1.12213 0.00000 0.00000 -0.00009 -0.00009 1.12204 D38 -0.92710 0.00000 0.00000 0.00001 0.00001 -0.92709 D39 -3.05027 0.00000 0.00000 -0.00009 -0.00009 -3.05036 D40 -1.10634 0.00000 0.00000 -0.00013 -0.00013 -1.10648 D41 3.12761 0.00000 0.00000 -0.00003 -0.00003 3.12758 D42 1.00444 0.00000 0.00000 -0.00013 -0.00013 1.00431 D43 0.35221 0.00000 0.00000 -0.00047 -0.00047 0.35174 D44 1.21140 0.00000 0.00000 -0.00023 -0.00023 1.21117 D45 -1.24524 0.00000 0.00000 -0.00034 -0.00034 -1.24558 D46 0.58965 0.00000 0.00000 -0.00024 -0.00024 0.58940 D47 3.05404 0.00000 0.00000 -0.00007 -0.00007 3.05398 D48 -1.18001 0.00000 0.00000 0.00000 0.00000 -1.18001 D49 0.94335 0.00000 0.00000 -0.00013 -0.00013 0.94322 D50 1.10708 0.00000 0.00000 -0.00007 -0.00007 1.10701 D51 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D52 -1.00361 0.00000 0.00000 -0.00013 -0.00013 -1.00374 D53 -1.12150 0.00000 0.00000 0.00000 0.00000 -1.12149 D54 0.92763 0.00000 0.00000 0.00007 0.00007 0.92770 D55 3.05099 0.00000 0.00000 -0.00005 -0.00005 3.05094 D56 -0.42429 0.00000 0.00000 0.00011 0.00011 -0.42417 D57 1.62485 0.00000 0.00000 0.00018 0.00018 1.62503 D58 -2.53498 0.00000 0.00000 0.00006 0.00006 -2.53492 D59 2.61677 0.00000 0.00000 0.00034 0.00034 2.61711 D60 -1.60680 0.00000 0.00000 0.00036 0.00036 -1.60645 D61 0.58939 0.00000 0.00000 0.00034 0.00034 0.58973 D62 2.02985 0.00000 0.00000 0.00100 0.00100 2.03085 D63 -0.00104 0.00000 0.00000 0.00098 0.00098 -0.00006 D64 -2.09196 0.00000 0.00000 0.00084 0.00084 -2.09112 D65 -0.00100 0.00000 0.00000 0.00094 0.00094 -0.00006 D66 -2.03189 0.00000 0.00000 0.00091 0.00091 -2.03098 D67 2.16038 0.00000 0.00000 0.00078 0.00078 2.16115 D68 -2.16222 0.00000 0.00000 0.00091 0.00091 -2.16131 D69 2.09007 0.00000 0.00000 0.00088 0.00088 2.09095 D70 -0.00084 0.00000 0.00000 0.00075 0.00075 -0.00010 D71 -2.98109 0.00000 0.00000 -0.00051 -0.00051 -2.98160 D72 -1.21069 0.00000 0.00000 -0.00057 -0.00057 -1.21125 D73 1.54557 0.00000 0.00000 -0.00066 -0.00066 1.54491 D74 -0.96496 0.00000 0.00000 -0.00042 -0.00042 -0.96538 D75 0.80545 0.00000 0.00000 -0.00048 -0.00048 0.80497 D76 -2.72148 0.00000 0.00000 -0.00057 -0.00057 -2.72206 D77 1.19499 0.00000 0.00000 -0.00045 -0.00045 1.19454 D78 2.96540 0.00000 0.00000 -0.00051 -0.00051 2.96489 D79 -0.56153 0.00000 0.00000 -0.00061 -0.00061 -0.56214 D80 1.46902 0.00000 0.00000 0.00010 0.00010 1.46912 D81 1.60559 0.00000 0.00000 0.00037 0.00037 1.60596 D82 -2.75456 0.00000 0.00000 0.00014 0.00014 -2.75441 D83 -2.61799 0.00000 0.00000 0.00041 0.00041 -2.61758 D84 -0.72723 0.00000 0.00000 0.00020 0.00020 -0.72703 D85 -0.59067 0.00000 0.00000 0.00047 0.00047 -0.59020 D86 -1.19387 0.00000 0.00000 -0.00052 -0.00052 -1.19439 D87 -2.96419 0.00000 0.00000 -0.00048 -0.00048 -2.96467 D88 0.56287 0.00000 0.00000 -0.00060 -0.00060 0.56226 D89 0.96618 0.00000 0.00000 -0.00063 -0.00063 0.96555 D90 -0.80415 0.00000 0.00000 -0.00059 -0.00059 -0.80474 D91 2.72291 0.00000 0.00000 -0.00071 -0.00071 2.72220 D92 2.98237 0.00000 0.00000 -0.00063 -0.00063 2.98174 D93 1.21204 0.00000 0.00000 -0.00058 -0.00058 1.21145 D94 -1.54409 0.00000 0.00000 -0.00071 -0.00071 -1.54480 D95 1.14983 0.00000 0.00000 -0.00002 -0.00002 1.14981 D96 -1.82219 0.00000 0.00000 -0.00006 -0.00006 -1.82224 D97 -0.58792 0.00000 0.00000 0.00016 0.00016 -0.58776 D98 2.72326 0.00000 0.00000 0.00012 0.00012 2.72338 D99 2.95353 0.00000 0.00000 -0.00002 -0.00002 2.95351 D100 -0.01848 0.00000 0.00000 -0.00006 -0.00006 -0.01854 D101 1.82211 0.00000 0.00000 -0.00001 -0.00001 1.82210 D102 -1.14992 0.00000 0.00000 0.00000 0.00000 -1.14991 D103 -2.72353 0.00000 0.00000 0.00015 0.00015 -2.72339 D104 0.58763 0.00000 0.00000 0.00015 0.00015 0.58778 D105 0.01840 0.00000 0.00000 0.00000 0.00000 0.01840 D106 -2.95362 0.00000 0.00000 0.00001 0.00001 -2.95361 D107 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D108 2.97261 0.00000 0.00000 0.00009 0.00009 2.97271 D109 -2.97284 0.00000 0.00000 0.00006 0.00006 -2.97278 D110 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.063935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2206 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4085 -DE/DX = 0.0 ! ! R9 R(6,18) 2.1623 -DE/DX = 0.0 ! ! R10 R(7,12) 2.2317 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(8,14) 2.722 -DE/DX = 0.0 ! ! R13 R(8,16) 2.1624 -DE/DX = 0.0 ! ! R14 R(9,14) 2.2325 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1261 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1224 -DE/DX = 0.0 ! ! R17 R(10,13) 1.523 -DE/DX = 0.0 ! ! R18 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R21 R(13,16) 1.4905 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1024 -DE/DX = 0.0 ! ! R23 R(16,22) 1.393 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1024 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3931 -DE/DX = 0.0 ! ! R26 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3972 -DE/DX = 0.0 ! ! R28 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9652 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.2203 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0162 -DE/DX = 0.0 ! ! A4 A(3,2,8) 134.7613 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.2186 -DE/DX = 0.0 ! ! A6 A(1,4,6) 109.0178 -DE/DX = 0.0 ! ! A7 A(5,4,6) 134.7614 -DE/DX = 0.0 ! ! A8 A(4,6,7) 120.5079 -DE/DX = 0.0 ! ! A9 A(4,6,8) 106.9976 -DE/DX = 0.0 ! ! A10 A(4,6,18) 100.0351 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1473 -DE/DX = 0.0 ! ! A12 A(7,6,18) 88.6188 -DE/DX = 0.0 ! ! A13 A(8,6,18) 107.5739 -DE/DX = 0.0 ! ! A14 A(6,7,12) 104.5771 -DE/DX = 0.0 ! ! A15 A(2,8,6) 107.0005 -DE/DX = 0.0 ! ! A16 A(2,8,9) 120.5084 -DE/DX = 0.0 ! ! A17 A(2,8,14) 146.039 -DE/DX = 0.0 ! ! A18 A(2,8,16) 100.0073 -DE/DX = 0.0 ! ! A19 A(6,8,9) 126.148 -DE/DX = 0.0 ! ! A20 A(6,8,14) 99.334 -DE/DX = 0.0 ! ! A21 A(6,8,16) 107.5811 -DE/DX = 0.0 ! ! A22 A(9,8,16) 88.6279 -DE/DX = 0.0 ! ! A23 A(14,8,16) 50.7108 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.4354 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.0782 -DE/DX = 0.0 ! ! A26 A(11,10,18) 107.4591 -DE/DX = 0.0 ! ! A27 A(12,10,13) 109.946 -DE/DX = 0.0 ! ! A28 A(12,10,18) 110.0799 -DE/DX = 0.0 ! ! A29 A(13,10,18) 113.5614 -DE/DX = 0.0 ! ! A30 A(7,12,10) 99.9581 -DE/DX = 0.0 ! ! A31 A(10,13,14) 109.947 -DE/DX = 0.0 ! ! A32 A(10,13,15) 109.0763 -DE/DX = 0.0 ! ! A33 A(10,13,16) 113.5596 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.438 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0869 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.4522 -DE/DX = 0.0 ! ! A37 A(8,14,13) 78.4139 -DE/DX = 0.0 ! ! A38 A(9,14,13) 99.9144 -DE/DX = 0.0 ! ! A39 A(8,16,13) 94.8412 -DE/DX = 0.0 ! ! A40 A(8,16,17) 98.036 -DE/DX = 0.0 ! ! A41 A(8,16,22) 96.752 -DE/DX = 0.0 ! ! A42 A(13,16,17) 116.2545 -DE/DX = 0.0 ! ! A43 A(13,16,22) 119.9166 -DE/DX = 0.0 ! ! A44 A(17,16,22) 119.9785 -DE/DX = 0.0 ! ! A45 A(6,18,10) 94.834 -DE/DX = 0.0 ! ! A46 A(6,18,19) 98.0423 -DE/DX = 0.0 ! ! A47 A(6,18,20) 96.7443 -DE/DX = 0.0 ! ! A48 A(10,18,19) 116.2604 -DE/DX = 0.0 ! ! A49 A(10,18,20) 119.9241 -DE/DX = 0.0 ! ! A50 A(19,18,20) 119.9686 -DE/DX = 0.0 ! ! A51 A(18,20,21) 120.7288 -DE/DX = 0.0 ! ! A52 A(18,20,22) 118.2197 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.3277 -DE/DX = 0.0 ! ! A54 A(16,22,20) 118.2141 -DE/DX = 0.0 ! ! A55 A(16,22,23) 120.7332 -DE/DX = 0.0 ! ! A56 A(20,22,23) 120.3288 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.0193 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.5204 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -179.0192 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.5191 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.3213 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 153.9717 -DE/DX = 0.0 ! ! D7 D(1,2,8,14) -138.9269 -DE/DX = 0.0 ! ! D8 D(1,2,8,16) -111.6838 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) -179.0971 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -25.4467 -DE/DX = 0.0 ! ! D11 D(3,2,8,14) 41.6547 -DE/DX = 0.0 ! ! D12 D(3,2,8,16) 68.8978 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -153.9599 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.3179 -DE/DX = 0.0 ! ! D15 D(1,4,6,18) 111.6895 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 25.4568 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 179.0988 -DE/DX = 0.0 ! ! D18 D(5,4,6,18) -68.8938 -DE/DX = 0.0 ! ! D19 D(4,6,7,12) -139.6604 -DE/DX = 0.0 ! ! D20 D(8,6,7,12) 72.0616 -DE/DX = 0.0 ! ! D21 D(18,6,7,12) -38.8182 -DE/DX = 0.0 ! ! D22 D(4,6,8,2) -0.002 -DE/DX = 0.0 ! ! D23 D(4,6,8,9) -151.7363 -DE/DX = 0.0 ! ! D24 D(4,6,8,14) 158.3097 -DE/DX = 0.0 ! ! D25 D(4,6,8,16) 106.706 -DE/DX = 0.0 ! ! D26 D(7,6,8,2) 151.7233 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -0.0109 -DE/DX = 0.0 ! ! D28 D(7,6,8,14) -49.9649 -DE/DX = 0.0 ! ! D29 D(7,6,8,16) -101.5687 -DE/DX = 0.0 ! ! D30 D(18,6,8,2) -106.7371 -DE/DX = 0.0 ! ! D31 D(18,6,8,9) 101.5286 -DE/DX = 0.0 ! ! D32 D(18,6,8,14) 51.5746 -DE/DX = 0.0 ! ! D33 D(18,6,8,16) -0.0292 -DE/DX = 0.0 ! ! D34 D(4,6,18,10) -174.9474 -DE/DX = 0.0 ! ! D35 D(4,6,18,19) 67.6403 -DE/DX = 0.0 ! ! D36 D(4,6,18,20) -54.0086 -DE/DX = 0.0 ! ! D37 D(7,6,18,10) 64.2936 -DE/DX = 0.0 ! ! D38 D(7,6,18,19) -53.1187 -DE/DX = 0.0 ! ! D39 D(7,6,18,20) -174.7676 -DE/DX = 0.0 ! ! D40 D(8,6,18,10) -63.3888 -DE/DX = 0.0 ! ! D41 D(8,6,18,19) 179.1989 -DE/DX = 0.0 ! ! D42 D(8,6,18,20) 57.55 -DE/DX = 0.0 ! ! D43 D(6,7,12,10) 20.1803 -DE/DX = 0.0 ! ! D44 D(2,8,14,13) 69.4082 -DE/DX = 0.0 ! ! D45 D(6,8,14,13) -71.347 -DE/DX = 0.0 ! ! D46 D(16,8,14,13) 33.7842 -DE/DX = 0.0 ! ! D47 D(2,8,16,13) 174.9838 -DE/DX = 0.0 ! ! D48 D(2,8,16,17) -67.6095 -DE/DX = 0.0 ! ! D49 D(2,8,16,22) 54.05 -DE/DX = 0.0 ! ! D50 D(6,8,16,13) 63.4311 -DE/DX = 0.0 ! ! D51 D(6,8,16,17) -179.1622 -DE/DX = 0.0 ! ! D52 D(6,8,16,22) -57.5027 -DE/DX = 0.0 ! ! D53 D(9,8,16,13) -64.2571 -DE/DX = 0.0 ! ! D54 D(9,8,16,17) 53.1496 -DE/DX = 0.0 ! ! D55 D(9,8,16,22) 174.809 -DE/DX = 0.0 ! ! D56 D(14,8,16,13) -24.3098 -DE/DX = 0.0 ! ! D57 D(14,8,16,17) 93.0969 -DE/DX = 0.0 ! ! D58 D(14,8,16,22) -145.2436 -DE/DX = 0.0 ! ! D59 D(11,10,12,7) 149.9298 -DE/DX = 0.0 ! ! D60 D(13,10,12,7) -92.0631 -DE/DX = 0.0 ! ! D61 D(18,10,12,7) 33.7696 -DE/DX = 0.0 ! ! D62 D(11,10,13,14) 116.3019 -DE/DX = 0.0 ! ! D63 D(11,10,13,15) -0.0597 -DE/DX = 0.0 ! ! D64 D(11,10,13,16) -119.8605 -DE/DX = 0.0 ! ! D65 D(12,10,13,14) -0.0571 -DE/DX = 0.0 ! ! D66 D(12,10,13,15) -116.4187 -DE/DX = 0.0 ! ! D67 D(12,10,13,16) 123.7805 -DE/DX = 0.0 ! ! D68 D(18,10,13,14) -123.886 -DE/DX = 0.0 ! ! D69 D(18,10,13,15) 119.7524 -DE/DX = 0.0 ! ! D70 D(18,10,13,16) -0.0484 -DE/DX = 0.0 ! ! D71 D(11,10,18,6) -170.804 -DE/DX = 0.0 ! ! D72 D(11,10,18,19) -69.3672 -DE/DX = 0.0 ! ! D73 D(11,10,18,20) 88.5545 -DE/DX = 0.0 ! ! D74 D(12,10,18,6) -55.288 -DE/DX = 0.0 ! ! D75 D(12,10,18,19) 46.1488 -DE/DX = 0.0 ! ! D76 D(12,10,18,20) -155.9295 -DE/DX = 0.0 ! ! D77 D(13,10,18,6) 68.4681 -DE/DX = 0.0 ! ! D78 D(13,10,18,19) 169.9049 -DE/DX = 0.0 ! ! D79 D(13,10,18,20) -32.1734 -DE/DX = 0.0 ! ! D80 D(10,13,14,8) 84.1687 -DE/DX = 0.0 ! ! D81 D(10,13,14,9) 91.9933 -DE/DX = 0.0 ! ! D82 D(15,13,14,8) -157.8245 -DE/DX = 0.0 ! ! D83 D(15,13,14,9) -149.9999 -DE/DX = 0.0 ! ! D84 D(16,13,14,8) -41.6674 -DE/DX = 0.0 ! ! D85 D(16,13,14,9) -33.8428 -DE/DX = 0.0 ! ! D86 D(10,13,16,8) -68.4035 -DE/DX = 0.0 ! ! D87 D(10,13,16,17) -169.8357 -DE/DX = 0.0 ! ! D88 D(10,13,16,22) 32.2499 -DE/DX = 0.0 ! ! D89 D(14,13,16,8) 55.358 -DE/DX = 0.0 ! ! D90 D(14,13,16,17) -46.0742 -DE/DX = 0.0 ! ! D91 D(14,13,16,22) 156.0114 -DE/DX = 0.0 ! ! D92 D(15,13,16,8) 170.877 -DE/DX = 0.0 ! ! D93 D(15,13,16,17) 69.4447 -DE/DX = 0.0 ! ! D94 D(15,13,16,22) -88.4697 -DE/DX = 0.0 ! ! D95 D(8,16,22,20) 65.8802 -DE/DX = 0.0 ! ! D96 D(8,16,22,23) -104.4035 -DE/DX = 0.0 ! ! D97 D(13,16,22,20) -33.6852 -DE/DX = 0.0 ! ! D98 D(13,16,22,23) 156.0311 -DE/DX = 0.0 ! ! D99 D(17,16,22,20) 169.2248 -DE/DX = 0.0 ! ! D100 D(17,16,22,23) -1.0589 -DE/DX = 0.0 ! ! D101 D(6,18,20,21) 104.3992 -DE/DX = 0.0 ! ! D102 D(6,18,20,22) -65.8854 -DE/DX = 0.0 ! ! D103 D(10,18,20,21) -156.0469 -DE/DX = 0.0 ! ! D104 D(10,18,20,22) 33.6685 -DE/DX = 0.0 ! ! D105 D(19,18,20,21) 1.0544 -DE/DX = 0.0 ! ! D106 D(19,18,20,22) -169.2302 -DE/DX = 0.0 ! ! D107 D(18,20,22,16) -0.0063 -DE/DX = 0.0 ! ! D108 D(18,20,22,23) 170.3181 -DE/DX = 0.0 ! ! D109 D(21,20,22,16) -170.3313 -DE/DX = 0.0 ! ! D110 D(21,20,22,23) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.618026 0.578316 -3.382506 2 6 0 -9.929250 0.081056 -3.518950 3 8 0 -10.045136 -1.133677 -3.547057 4 6 0 -8.683714 1.985701 -3.392763 5 8 0 -7.619245 2.575895 -3.301289 6 6 0 -10.106316 2.404122 -3.530259 7 1 0 -10.360057 3.370801 -3.972559 8 6 0 -10.875994 1.227114 -3.608205 9 1 0 -11.834396 1.116369 -4.121716 10 6 0 -11.887853 3.521789 -1.793179 11 1 0 -12.255173 4.145676 -0.930637 12 1 0 -12.038589 4.139046 -2.718461 13 6 0 -12.719741 2.248837 -1.876610 14 1 0 -13.289583 2.226480 -2.843354 15 1 0 -13.488451 2.256932 -1.053704 16 6 0 -11.917249 1.001779 -1.726444 17 1 0 -12.438303 0.056602 -1.950858 18 6 0 -10.434676 3.270751 -1.576598 19 1 0 -9.768256 4.142689 -1.680675 20 6 0 -10.023300 2.164969 -0.835864 21 1 0 -9.042991 2.156297 -0.335552 22 6 0 -10.786367 0.997050 -0.913039 23 1 0 -10.413058 0.059250 -0.474226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408968 0.000000 3 O 2.234869 1.220572 0.000000 4 C 1.408954 2.279244 3.407021 0.000000 5 O 2.234834 3.407011 4.439175 1.220570 0.000000 6 C 2.360171 2.329832 3.538368 1.489221 2.503489 7 H 3.343771 3.348698 4.535477 2.250509 2.931642 8 C 2.360148 1.489208 2.503478 2.329798 3.538335 9 H 3.343795 2.250507 2.931620 3.348717 4.535506 10 C 4.677795 4.318918 5.305192 3.896761 4.624946 11 H 5.653898 5.350740 6.292971 4.845914 5.438385 12 H 4.981968 4.642992 5.697546 4.043114 4.723741 13 C 4.677866 3.896588 4.624425 4.319431 5.305821 14 H 4.983028 4.043651 4.723589 4.644767 5.699520 15 H 5.653504 4.845595 5.437781 5.350726 6.292929 16 C 3.715742 2.830716 3.373368 3.768352 4.840539 17 H 4.112945 2.958861 3.113176 4.460656 5.603019 18 C 3.716279 3.768599 4.840809 2.831198 3.374024 19 H 4.113880 4.461169 5.603577 2.959743 3.114399 20 C 3.313253 3.398601 4.269907 2.892121 3.467947 21 H 3.457536 3.902064 4.705527 3.082974 3.316431 22 C 3.312901 2.892139 3.468065 3.398178 4.269327 23 H 3.456829 3.083000 3.316735 3.901244 4.704379 6 7 8 9 10 6 C 0.000000 7 H 1.092923 0.000000 8 C 1.408484 2.234801 0.000000 9 H 2.234813 2.697848 1.092929 0.000000 10 C 2.727728 2.665832 3.095757 3.348281 0.000000 11 H 3.795870 3.666768 4.193985 4.420038 1.126116 12 H 2.720782 2.231688 3.259235 3.338771 1.122442 13 C 3.096556 3.349614 2.727956 2.665862 1.522959 14 H 3.261377 3.341661 2.721974 2.232515 2.178426 15 H 4.194499 4.421229 3.796173 3.667353 2.169931 16 C 2.915441 3.616925 2.162409 2.399442 2.521065 17 H 3.666541 4.403441 2.560802 2.490067 3.512176 18 C 2.162326 2.399210 2.915242 3.616379 1.490520 19 H 2.560831 2.489733 3.666473 4.402979 2.211530 20 C 2.706261 3.377320 3.048365 3.895696 2.496792 21 H 3.376126 4.054319 3.864393 4.817513 3.475986 22 C 3.048304 3.895779 2.706452 3.377604 2.891751 23 H 3.864176 4.817418 3.376394 4.054859 3.987961 11 12 13 14 15 11 H 0.000000 12 H 1.800908 0.000000 13 C 2.169951 2.178433 0.000000 14 H 2.900311 2.288776 1.122414 0.000000 15 H 2.259087 2.901012 1.126123 1.800922 0.000000 16 C 3.260612 3.292608 1.490536 2.151902 2.120534 17 H 4.218402 4.173168 2.211474 2.495916 2.597912 18 C 2.120606 2.151819 2.521078 3.293276 3.259875 19 H 2.597560 2.496282 3.512310 4.174137 4.217703 20 C 2.985539 3.391540 2.891536 3.834371 3.473210 21 H 3.824901 4.310819 3.987720 4.932295 4.504218 22 C 3.474413 3.834025 2.496673 3.391711 2.984686 23 H 4.505617 4.931905 3.475883 4.310922 3.824088 16 17 18 19 20 16 C 0.000000 17 H 1.102369 0.000000 18 C 2.714537 3.805961 0.000000 19 H 3.805993 4.888584 1.102372 0.000000 20 C 2.394408 3.394210 1.393080 2.165671 0.000000 21 H 3.395416 4.306515 2.172324 2.506216 1.100633 22 C 1.393034 2.165734 2.394517 3.394239 1.397233 23 H 2.172326 2.506405 3.395502 4.306480 2.171807 21 22 23 21 H 0.000000 22 C 2.171797 0.000000 23 H 2.508769 1.100630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154933 0.000243 0.218390 2 6 0 -1.466795 1.139747 -0.243332 3 8 0 -1.949084 2.219808 0.057772 4 6 0 -1.467123 -1.139497 -0.243197 5 8 0 -1.949744 -2.219368 0.058044 6 6 0 -0.277416 -0.704347 -1.026154 7 1 0 0.141913 -1.349107 -1.802639 8 6 0 -0.277214 0.704137 -1.026199 9 1 0 0.142445 1.348741 -1.802642 10 6 0 2.401619 -0.761295 -0.516225 11 1 0 3.376336 -1.129784 -0.089282 12 1 0 2.351946 -1.143559 -1.570398 13 6 0 2.401858 0.761664 -0.515314 14 1 0 2.353358 1.145215 -1.569045 15 1 0 3.376263 1.129302 -0.086908 16 6 0 1.303303 1.357121 0.297278 17 1 0 1.153090 2.444135 0.192137 18 6 0 1.303590 -1.357416 0.296562 19 1 0 1.153655 -2.444449 0.191195 20 6 0 0.846139 -0.699053 1.435846 21 1 0 0.349136 -1.255094 2.245289 22 6 0 0.845922 0.698181 1.436200 23 1 0 0.348657 1.253675 2.245854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8581189 0.6509593 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678873 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206879 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826736 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206927 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909904 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909884 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900629 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861266 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083394 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861277 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150352 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150368 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847278 Mulliken charges: 1 1 O -0.258670 2 C 0.321127 3 O -0.265275 4 C 0.321117 5 O -0.265264 6 C -0.206879 7 H 0.173264 8 C -0.206927 9 H 0.173264 10 C -0.140038 11 H 0.099378 12 H 0.090096 13 C -0.140043 14 H 0.090116 15 H 0.099371 16 C -0.083412 17 H 0.138734 18 C -0.083394 19 H 0.138723 20 C -0.150352 21 H 0.152709 22 C -0.150368 23 H 0.152722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258670 2 C 0.321127 3 O -0.265275 4 C 0.321117 5 O -0.265264 6 C -0.033615 8 C -0.033663 10 C 0.049436 13 C 0.049444 16 C 0.055322 18 C 0.055328 20 C 0.002357 22 C 0.002354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0011 Z= -1.9278 Tot= 6.1663 N-N= 4.686236333047D+02 E-N=-8.394506055358D+02 KE=-4.711710658689D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RAM1|ZDO|C10H10O3|OI513|14-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|O,-8.6180260237,0.5783160613,-3.3 825063356|C,-9.9292498072,0.0810560856,-3.5189499939|O,-10.0451359929, -1.1336771295,-3.5470566579|C,-8.6837135289,1.9857005417,-3.3927634893 |O,-7.6192451652,2.5758953519,-3.3012891106|C,-10.106316075,2.40412233 72,-3.5302586167|H,-10.3600567346,3.3708006662,-3.9725593846|C,-10.875 9936756,1.2271144594,-3.6082045837|H,-11.8343960117,1.1163693449,-4.12 17157023|C,-11.8878528398,3.5217890261,-1.7931789057|H,-12.255172765,4 .1456760932,-0.9306367969|H,-12.0385888348,4.1390459821,-2.7184614874| C,-12.719740934,2.2488374441,-1.8766097504|H,-13.2895828912,2.22647981 47,-2.8433536069|H,-13.488451155,2.2569324471,-1.0537044076|C,-11.9172 493,1.0017786028,-1.7264436806|H,-12.4383028854,0.05660216,-1.95085769 04|C,-10.4346760948,3.2707508684,-1.5765980878|H,-9.7682563758,4.14268 88767,-1.6806754198|C,-10.0232995507,2.1649686912,-0.8358642823|H,-9.0 429914623,2.1562970472,-0.3355515972|C,-10.7863671267,0.9970504028,-0. 9130389996|H,-10.4130578595,0.0592495249,-0.4742260129||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0515048|RMSD=3.590e-009|RMSF=1.000e-005|Dip ole=-2.0094665,1.2847332,0.4438373|PG=C01 [X(C10H10O3)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 20:17:40 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-8.6180260237,0.5783160613,-3.3825063356 C,0,-9.9292498072,0.0810560856,-3.5189499939 O,0,-10.0451359929,-1.1336771295,-3.5470566579 C,0,-8.6837135289,1.9857005417,-3.3927634893 O,0,-7.6192451652,2.5758953519,-3.3012891106 C,0,-10.106316075,2.4041223372,-3.5302586167 H,0,-10.3600567346,3.3708006662,-3.9725593846 C,0,-10.8759936756,1.2271144594,-3.6082045837 H,0,-11.8343960117,1.1163693449,-4.1217157023 C,0,-11.8878528398,3.5217890261,-1.7931789057 H,0,-12.255172765,4.1456760932,-0.9306367969 H,0,-12.0385888348,4.1390459821,-2.7184614874 C,0,-12.719740934,2.2488374441,-1.8766097504 H,0,-13.2895828912,2.2264798147,-2.8433536069 H,0,-13.488451155,2.2569324471,-1.0537044076 C,0,-11.9172493,1.0017786028,-1.7264436806 H,0,-12.4383028854,0.05660216,-1.9508576904 C,0,-10.4346760948,3.2707508684,-1.5765980878 H,0,-9.7682563758,4.1426888767,-1.6806754198 C,0,-10.0232995507,2.1649686912,-0.8358642823 H,0,-9.0429914623,2.1562970472,-0.3355515972 C,0,-10.7863671267,0.9970504028,-0.9130389996 H,0,-10.4130578595,0.0592495249,-0.4742260129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2206 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4085 calculate D2E/DX2 analytically ! ! R9 R(6,18) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.2317 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.722 calculate D2E/DX2 analytically ! ! R13 R(8,16) 2.1624 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.2325 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.523 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.4905 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.393 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1024 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.3931 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.1006 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9652 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 116.2203 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 109.0162 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 134.7613 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 116.2186 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 109.0178 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 134.7614 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 120.5079 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 106.9976 calculate D2E/DX2 analytically ! ! A10 A(4,6,18) 100.0351 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 126.1473 calculate D2E/DX2 analytically ! ! A12 A(7,6,18) 88.6188 calculate D2E/DX2 analytically ! ! A13 A(8,6,18) 107.5739 calculate D2E/DX2 analytically ! ! A14 A(6,7,12) 104.5771 calculate D2E/DX2 analytically ! ! A15 A(2,8,6) 107.0005 calculate D2E/DX2 analytically ! ! A16 A(2,8,9) 120.5084 calculate D2E/DX2 analytically ! ! A17 A(2,8,14) 146.039 calculate D2E/DX2 analytically ! ! A18 A(2,8,16) 100.0073 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 126.148 calculate D2E/DX2 analytically ! ! A20 A(6,8,14) 99.334 calculate D2E/DX2 analytically ! ! A21 A(6,8,16) 107.5811 calculate D2E/DX2 analytically ! ! A22 A(9,8,16) 88.6279 calculate D2E/DX2 analytically ! ! A23 A(14,8,16) 50.7108 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.4354 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 109.0782 calculate D2E/DX2 analytically ! ! A26 A(11,10,18) 107.4591 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 109.946 calculate D2E/DX2 analytically ! ! A28 A(12,10,18) 110.0799 calculate D2E/DX2 analytically ! ! A29 A(13,10,18) 113.5614 calculate D2E/DX2 analytically ! ! A30 A(7,12,10) 99.9581 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 109.947 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 109.0763 calculate D2E/DX2 analytically ! ! A33 A(10,13,16) 113.5596 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.438 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0869 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 107.4522 calculate D2E/DX2 analytically ! ! A37 A(8,14,13) 78.4139 calculate D2E/DX2 analytically ! ! A38 A(9,14,13) 99.9144 calculate D2E/DX2 analytically ! ! A39 A(8,16,13) 94.8412 calculate D2E/DX2 analytically ! ! A40 A(8,16,17) 98.036 calculate D2E/DX2 analytically ! ! A41 A(8,16,22) 96.752 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 116.2545 calculate D2E/DX2 analytically ! ! A43 A(13,16,22) 119.9166 calculate D2E/DX2 analytically ! ! A44 A(17,16,22) 119.9785 calculate D2E/DX2 analytically ! ! A45 A(6,18,10) 94.834 calculate D2E/DX2 analytically ! ! A46 A(6,18,19) 98.0423 calculate D2E/DX2 analytically ! ! A47 A(6,18,20) 96.7443 calculate D2E/DX2 analytically ! ! A48 A(10,18,19) 116.2604 calculate D2E/DX2 analytically ! ! A49 A(10,18,20) 119.9241 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 119.9686 calculate D2E/DX2 analytically ! ! A51 A(18,20,21) 120.7288 calculate D2E/DX2 analytically ! ! A52 A(18,20,22) 118.2197 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 120.3277 calculate D2E/DX2 analytically ! ! A54 A(16,22,20) 118.2141 calculate D2E/DX2 analytically ! ! A55 A(16,22,23) 120.7332 calculate D2E/DX2 analytically ! ! A56 A(20,22,23) 120.3288 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.0193 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.5204 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -179.0192 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.5191 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,6) 0.3213 calculate D2E/DX2 analytically ! ! D6 D(1,2,8,9) 153.9717 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,14) -138.9269 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,16) -111.6838 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,6) -179.0971 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -25.4467 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,14) 41.6547 calculate D2E/DX2 analytically ! ! D12 D(3,2,8,16) 68.8978 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -153.9599 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.3179 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,18) 111.6895 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 25.4568 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 179.0988 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,18) -68.8938 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,12) -139.6604 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,12) 72.0616 calculate D2E/DX2 analytically ! ! D21 D(18,6,7,12) -38.8182 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,2) -0.002 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,9) -151.7363 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,14) 158.3097 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,16) 106.706 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,2) 151.7233 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -0.0109 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,14) -49.9649 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,16) -101.5687 calculate D2E/DX2 analytically ! ! D30 D(18,6,8,2) -106.7371 calculate D2E/DX2 analytically ! ! D31 D(18,6,8,9) 101.5286 calculate D2E/DX2 analytically ! ! D32 D(18,6,8,14) 51.5746 calculate D2E/DX2 analytically ! ! D33 D(18,6,8,16) -0.0292 calculate D2E/DX2 analytically ! ! D34 D(4,6,18,10) -174.9474 calculate D2E/DX2 analytically ! ! D35 D(4,6,18,19) 67.6403 calculate D2E/DX2 analytically ! ! D36 D(4,6,18,20) -54.0086 calculate D2E/DX2 analytically ! ! D37 D(7,6,18,10) 64.2936 calculate D2E/DX2 analytically ! ! D38 D(7,6,18,19) -53.1187 calculate D2E/DX2 analytically ! ! D39 D(7,6,18,20) -174.7676 calculate D2E/DX2 analytically ! ! D40 D(8,6,18,10) -63.3888 calculate D2E/DX2 analytically ! ! D41 D(8,6,18,19) 179.1989 calculate D2E/DX2 analytically ! ! D42 D(8,6,18,20) 57.55 calculate D2E/DX2 analytically ! ! D43 D(6,7,12,10) 20.1803 calculate D2E/DX2 analytically ! ! D44 D(2,8,14,13) 69.4082 calculate D2E/DX2 analytically ! ! D45 D(6,8,14,13) -71.347 calculate D2E/DX2 analytically ! ! D46 D(16,8,14,13) 33.7842 calculate D2E/DX2 analytically ! ! D47 D(2,8,16,13) 174.9838 calculate D2E/DX2 analytically ! ! D48 D(2,8,16,17) -67.6095 calculate D2E/DX2 analytically ! ! D49 D(2,8,16,22) 54.05 calculate D2E/DX2 analytically ! ! D50 D(6,8,16,13) 63.4311 calculate D2E/DX2 analytically ! ! D51 D(6,8,16,17) -179.1622 calculate D2E/DX2 analytically ! ! D52 D(6,8,16,22) -57.5027 calculate D2E/DX2 analytically ! ! D53 D(9,8,16,13) -64.2571 calculate D2E/DX2 analytically ! ! D54 D(9,8,16,17) 53.1496 calculate D2E/DX2 analytically ! ! D55 D(9,8,16,22) 174.809 calculate D2E/DX2 analytically ! ! D56 D(14,8,16,13) -24.3098 calculate D2E/DX2 analytically ! ! D57 D(14,8,16,17) 93.0969 calculate D2E/DX2 analytically ! ! D58 D(14,8,16,22) -145.2436 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,7) 149.9298 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,7) -92.0631 calculate D2E/DX2 analytically ! ! D61 D(18,10,12,7) 33.7696 calculate D2E/DX2 analytically ! ! D62 D(11,10,13,14) 116.3019 calculate D2E/DX2 analytically ! ! D63 D(11,10,13,15) -0.0597 calculate D2E/DX2 analytically ! ! D64 D(11,10,13,16) -119.8605 calculate D2E/DX2 analytically ! ! D65 D(12,10,13,14) -0.0571 calculate D2E/DX2 analytically ! ! D66 D(12,10,13,15) -116.4187 calculate D2E/DX2 analytically ! ! D67 D(12,10,13,16) 123.7805 calculate D2E/DX2 analytically ! ! D68 D(18,10,13,14) -123.886 calculate D2E/DX2 analytically ! ! D69 D(18,10,13,15) 119.7524 calculate D2E/DX2 analytically ! ! D70 D(18,10,13,16) -0.0484 calculate D2E/DX2 analytically ! ! D71 D(11,10,18,6) -170.804 calculate D2E/DX2 analytically ! ! D72 D(11,10,18,19) -69.3672 calculate D2E/DX2 analytically ! ! D73 D(11,10,18,20) 88.5545 calculate D2E/DX2 analytically ! ! D74 D(12,10,18,6) -55.288 calculate D2E/DX2 analytically ! ! D75 D(12,10,18,19) 46.1488 calculate D2E/DX2 analytically ! ! D76 D(12,10,18,20) -155.9295 calculate D2E/DX2 analytically ! ! D77 D(13,10,18,6) 68.4681 calculate D2E/DX2 analytically ! ! D78 D(13,10,18,19) 169.9049 calculate D2E/DX2 analytically ! ! D79 D(13,10,18,20) -32.1734 calculate D2E/DX2 analytically ! ! D80 D(10,13,14,8) 84.1687 calculate D2E/DX2 analytically ! ! D81 D(10,13,14,9) 91.9933 calculate D2E/DX2 analytically ! ! D82 D(15,13,14,8) -157.8245 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,9) -149.9999 calculate D2E/DX2 analytically ! ! D84 D(16,13,14,8) -41.6674 calculate D2E/DX2 analytically ! ! D85 D(16,13,14,9) -33.8428 calculate D2E/DX2 analytically ! ! D86 D(10,13,16,8) -68.4035 calculate D2E/DX2 analytically ! ! D87 D(10,13,16,17) -169.8357 calculate D2E/DX2 analytically ! ! D88 D(10,13,16,22) 32.2499 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,8) 55.358 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,17) -46.0742 calculate D2E/DX2 analytically ! ! D91 D(14,13,16,22) 156.0114 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,8) 170.877 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,17) 69.4447 calculate D2E/DX2 analytically ! ! D94 D(15,13,16,22) -88.4697 calculate D2E/DX2 analytically ! ! D95 D(8,16,22,20) 65.8802 calculate D2E/DX2 analytically ! ! D96 D(8,16,22,23) -104.4035 calculate D2E/DX2 analytically ! ! D97 D(13,16,22,20) -33.6852 calculate D2E/DX2 analytically ! ! D98 D(13,16,22,23) 156.0311 calculate D2E/DX2 analytically ! ! D99 D(17,16,22,20) 169.2248 calculate D2E/DX2 analytically ! ! D100 D(17,16,22,23) -1.0589 calculate D2E/DX2 analytically ! ! D101 D(6,18,20,21) 104.3992 calculate D2E/DX2 analytically ! ! D102 D(6,18,20,22) -65.8854 calculate D2E/DX2 analytically ! ! D103 D(10,18,20,21) -156.0469 calculate D2E/DX2 analytically ! ! D104 D(10,18,20,22) 33.6685 calculate D2E/DX2 analytically ! ! D105 D(19,18,20,21) 1.0544 calculate D2E/DX2 analytically ! ! D106 D(19,18,20,22) -169.2302 calculate D2E/DX2 analytically ! ! D107 D(18,20,22,16) -0.0063 calculate D2E/DX2 analytically ! ! D108 D(18,20,22,23) 170.3181 calculate D2E/DX2 analytically ! ! D109 D(21,20,22,16) -170.3313 calculate D2E/DX2 analytically ! ! D110 D(21,20,22,23) -0.0069 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 8 0 -8.618026 0.578316 -3.382506 2 6 0 -9.929250 0.081056 -3.518950 3 8 0 -10.045136 -1.133677 -3.547057 4 6 0 -8.683714 1.985701 -3.392763 5 8 0 -7.619245 2.575895 -3.301289 6 6 0 -10.106316 2.404122 -3.530259 7 1 0 -10.360057 3.370801 -3.972559 8 6 0 -10.875994 1.227114 -3.608205 9 1 0 -11.834396 1.116369 -4.121716 10 6 0 -11.887853 3.521789 -1.793179 11 1 0 -12.255173 4.145676 -0.930637 12 1 0 -12.038589 4.139046 -2.718461 13 6 0 -12.719741 2.248837 -1.876610 14 1 0 -13.289583 2.226480 -2.843354 15 1 0 -13.488451 2.256932 -1.053704 16 6 0 -11.917249 1.001779 -1.726444 17 1 0 -12.438303 0.056602 -1.950858 18 6 0 -10.434676 3.270751 -1.576598 19 1 0 -9.768256 4.142689 -1.680675 20 6 0 -10.023300 2.164969 -0.835864 21 1 0 -9.042991 2.156297 -0.335552 22 6 0 -10.786367 0.997050 -0.913039 23 1 0 -10.413058 0.059250 -0.474226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408968 0.000000 3 O 2.234869 1.220572 0.000000 4 C 1.408954 2.279244 3.407021 0.000000 5 O 2.234834 3.407011 4.439175 1.220570 0.000000 6 C 2.360171 2.329832 3.538368 1.489221 2.503489 7 H 3.343771 3.348698 4.535477 2.250509 2.931642 8 C 2.360148 1.489208 2.503478 2.329798 3.538335 9 H 3.343795 2.250507 2.931620 3.348717 4.535506 10 C 4.677795 4.318918 5.305192 3.896761 4.624946 11 H 5.653898 5.350740 6.292971 4.845914 5.438385 12 H 4.981968 4.642992 5.697546 4.043114 4.723741 13 C 4.677866 3.896588 4.624425 4.319431 5.305821 14 H 4.983028 4.043651 4.723589 4.644767 5.699520 15 H 5.653504 4.845595 5.437781 5.350726 6.292929 16 C 3.715742 2.830716 3.373368 3.768352 4.840539 17 H 4.112945 2.958861 3.113176 4.460656 5.603019 18 C 3.716279 3.768599 4.840809 2.831198 3.374024 19 H 4.113880 4.461169 5.603577 2.959743 3.114399 20 C 3.313253 3.398601 4.269907 2.892121 3.467947 21 H 3.457536 3.902064 4.705527 3.082974 3.316431 22 C 3.312901 2.892139 3.468065 3.398178 4.269327 23 H 3.456829 3.083000 3.316735 3.901244 4.704379 6 7 8 9 10 6 C 0.000000 7 H 1.092923 0.000000 8 C 1.408484 2.234801 0.000000 9 H 2.234813 2.697848 1.092929 0.000000 10 C 2.727728 2.665832 3.095757 3.348281 0.000000 11 H 3.795870 3.666768 4.193985 4.420038 1.126116 12 H 2.720782 2.231688 3.259235 3.338771 1.122442 13 C 3.096556 3.349614 2.727956 2.665862 1.522959 14 H 3.261377 3.341661 2.721974 2.232515 2.178426 15 H 4.194499 4.421229 3.796173 3.667353 2.169931 16 C 2.915441 3.616925 2.162409 2.399442 2.521065 17 H 3.666541 4.403441 2.560802 2.490067 3.512176 18 C 2.162326 2.399210 2.915242 3.616379 1.490520 19 H 2.560831 2.489733 3.666473 4.402979 2.211530 20 C 2.706261 3.377320 3.048365 3.895696 2.496792 21 H 3.376126 4.054319 3.864393 4.817513 3.475986 22 C 3.048304 3.895779 2.706452 3.377604 2.891751 23 H 3.864176 4.817418 3.376394 4.054859 3.987961 11 12 13 14 15 11 H 0.000000 12 H 1.800908 0.000000 13 C 2.169951 2.178433 0.000000 14 H 2.900311 2.288776 1.122414 0.000000 15 H 2.259087 2.901012 1.126123 1.800922 0.000000 16 C 3.260612 3.292608 1.490536 2.151902 2.120534 17 H 4.218402 4.173168 2.211474 2.495916 2.597912 18 C 2.120606 2.151819 2.521078 3.293276 3.259875 19 H 2.597560 2.496282 3.512310 4.174137 4.217703 20 C 2.985539 3.391540 2.891536 3.834371 3.473210 21 H 3.824901 4.310819 3.987720 4.932295 4.504218 22 C 3.474413 3.834025 2.496673 3.391711 2.984686 23 H 4.505617 4.931905 3.475883 4.310922 3.824088 16 17 18 19 20 16 C 0.000000 17 H 1.102369 0.000000 18 C 2.714537 3.805961 0.000000 19 H 3.805993 4.888584 1.102372 0.000000 20 C 2.394408 3.394210 1.393080 2.165671 0.000000 21 H 3.395416 4.306515 2.172324 2.506216 1.100633 22 C 1.393034 2.165734 2.394517 3.394239 1.397233 23 H 2.172326 2.506405 3.395502 4.306480 2.171807 21 22 23 21 H 0.000000 22 C 2.171797 0.000000 23 H 2.508769 1.100630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 8 0 -2.154933 0.000243 0.218390 2 6 0 -1.466795 1.139747 -0.243332 3 8 0 -1.949084 2.219808 0.057772 4 6 0 -1.467123 -1.139497 -0.243197 5 8 0 -1.949744 -2.219368 0.058044 6 6 0 -0.277416 -0.704347 -1.026154 7 1 0 0.141913 -1.349107 -1.802639 8 6 0 -0.277214 0.704137 -1.026199 9 1 0 0.142445 1.348741 -1.802642 10 6 0 2.401619 -0.761295 -0.516225 11 1 0 3.376336 -1.129784 -0.089282 12 1 0 2.351946 -1.143559 -1.570398 13 6 0 2.401858 0.761664 -0.515314 14 1 0 2.353358 1.145215 -1.569045 15 1 0 3.376263 1.129302 -0.086908 16 6 0 1.303303 1.357121 0.297278 17 1 0 1.153090 2.444135 0.192137 18 6 0 1.303590 -1.357416 0.296562 19 1 0 1.153655 -2.444449 0.191195 20 6 0 0.846139 -0.699053 1.435846 21 1 0 0.349136 -1.255094 2.245289 22 6 0 0.845922 0.698181 1.436200 23 1 0 0.348657 1.253675 2.245854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8581189 0.6509593 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6236333047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess_Endo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515047824307E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678873 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206879 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826736 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206927 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909904 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909884 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900629 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861266 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083394 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861277 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150352 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150368 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847278 Mulliken charges: 1 1 O -0.258670 2 C 0.321127 3 O -0.265275 4 C 0.321117 5 O -0.265264 6 C -0.206879 7 H 0.173264 8 C -0.206927 9 H 0.173264 10 C -0.140038 11 H 0.099378 12 H 0.090096 13 C -0.140043 14 H 0.090116 15 H 0.099371 16 C -0.083412 17 H 0.138734 18 C -0.083394 19 H 0.138723 20 C -0.150352 21 H 0.152709 22 C -0.150368 23 H 0.152722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258670 2 C 0.321127 3 O -0.265275 4 C 0.321117 5 O -0.265264 6 C -0.033615 8 C -0.033663 10 C 0.049436 13 C 0.049444 16 C 0.055322 18 C 0.055328 20 C 0.002357 22 C 0.002354 APT charges: 1 1 O -0.809755 2 C 1.115040 3 O -0.711035 4 C 1.114969 5 O -0.711009 6 C -0.150627 7 H 0.116782 8 C -0.150814 9 H 0.116804 10 C -0.041921 11 H 0.050507 12 H 0.036072 13 C -0.041899 14 H 0.036107 15 H 0.050487 16 C -0.066440 17 H 0.098174 18 C -0.066493 19 H 0.098175 20 C -0.189004 21 H 0.147438 22 C -0.189017 23 H 0.147458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809755 2 C 1.115040 3 O -0.711035 4 C 1.114969 5 O -0.711009 6 C -0.033845 8 C -0.034010 10 C 0.044658 13 C 0.044695 16 C 0.031734 18 C 0.031682 20 C -0.041566 22 C -0.041560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0011 Z= -1.9278 Tot= 6.1663 N-N= 4.686236333047D+02 E-N=-8.394506055399D+02 KE=-4.711710658700D+01 Exact polarizability: 98.590 -0.001 121.594 0.850 0.001 82.626 Approx polarizability: 66.326 0.000 116.029 0.816 0.001 72.224 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 --- -806.4293 -2.0161 -1.1367 -0.6130 -0.0104 0.4220 Low frequencies --- 1.0050 62.4305 111.7322 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5135931 23.5749935 8.9848496 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 -- -806.4293 62.4305 111.7322 Red. masses -- 6.7019 4.3325 6.8007 Frc consts -- 2.5679 0.0099 0.0500 IR Inten -- 71.5459 1.5334 3.4368 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 2 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 3 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 4 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 5 8 -0.01 0.00 0.00 0.03 -0.06 -0.19 0.21 -0.01 0.15 6 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 7 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.18 8 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 9 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 10 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 11 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 12 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 13 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 14 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 15 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 16 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 17 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 18 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 19 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 20 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 21 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 22 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 23 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.37 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6153 166.3868 188.0199 Red. masses -- 7.1833 15.5222 2.2249 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2326 0.9939 0.4177 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 2 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 3 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 4 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 5 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 6 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 7 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 8 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 9 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 10 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 11 1 -0.07 -0.16 0.11 -0.01 0.00 0.04 0.11 0.24 0.37 12 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 13 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 14 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 16 6 0.11 -0.07 0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 17 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 18 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 19 1 -0.23 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 20 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 21 1 -0.14 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 23 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.7722 241.4205 340.3367 Red. masses -- 4.0732 3.2225 3.0425 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6957 0.6162 0.4191 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 2 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 3 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 4 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 5 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 6 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 7 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 8 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 9 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 10 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 11 1 0.15 -0.01 0.22 0.08 -0.13 -0.35 -0.03 0.00 0.34 12 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 16 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 17 1 0.13 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 18 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 19 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 20 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 22 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 23 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 10 11 12 A A A Frequencies -- 392.2916 447.5189 492.3693 Red. masses -- 10.8493 7.7048 2.1133 Frc consts -- 0.9837 0.9092 0.3018 IR Inten -- 18.4970 0.2206 0.3119 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 3 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 4 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 5 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 6 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 7 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 8 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 9 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 10 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 11 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 12 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 13 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 16 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 17 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 18 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 19 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 20 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 21 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 22 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 23 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6523 583.2005 600.5815 Red. masses -- 6.4143 5.5389 5.4331 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8647 0.8271 0.7994 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 2 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 3 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 4 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 5 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 6 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 7 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 8 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 9 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 10 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 11 1 -0.08 0.10 0.12 -0.19 0.14 0.08 -0.16 0.13 0.28 12 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 13 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 14 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 15 1 0.08 0.10 -0.12 0.19 0.14 -0.09 -0.16 -0.13 0.28 16 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 17 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 18 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 19 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 20 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 21 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 0.00 22 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 23 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 16 17 18 A A A Frequencies -- 677.8503 698.3358 732.3004 Red. masses -- 7.2708 12.1322 5.8995 Frc consts -- 1.9683 3.4859 1.8640 IR Inten -- 6.6316 1.3965 5.9343 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 2 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 3 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 4 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 5 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 6 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 7 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 8 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 9 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 10 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 12 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 13 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 14 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 15 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 16 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 17 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 18 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 19 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 20 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 21 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 22 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 23 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 773.3589 800.3075 801.8289 Red. masses -- 6.3592 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2962 0.9184 62.5615 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 8 -0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.27 -0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 7 1 -0.19 -0.26 -0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 8 6 -0.01 -0.27 0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 9 1 0.19 -0.26 0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 10 6 -0.02 0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 11 1 -0.04 0.01 0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 1 0.03 0.00 0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 13 6 0.02 0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 -0.03 0.00 -0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 1 0.04 0.01 -0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 6 0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 17 1 -0.13 -0.05 -0.12 0.06 0.05 0.03 0.39 0.08 0.27 18 6 -0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 19 1 0.13 -0.05 0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 20 6 0.00 0.03 -0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 21 1 0.04 0.03 0.01 0.12 0.02 0.06 0.40 -0.06 0.22 22 6 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 23 1 -0.04 0.03 -0.01 0.12 -0.02 0.07 0.40 0.06 0.22 22 23 24 A A A Frequencies -- 879.6887 895.8030 973.9931 Red. masses -- 1.5252 1.1396 1.5947 Frc consts -- 0.6954 0.5388 0.8914 IR Inten -- 1.6605 15.7549 0.1898 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 5 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 7 1 0.02 0.06 0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 8 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 9 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 10 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 11 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 12 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 13 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 17 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 18 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 19 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 20 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 22 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 23 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 25 26 27 A A A Frequencies -- 980.7543 982.8948 995.1494 Red. masses -- 1.3121 1.4264 1.9008 Frc consts -- 0.7436 0.8119 1.1091 IR Inten -- 1.7841 6.1718 0.0634 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 5 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 7 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 8 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 9 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 10 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 11 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 12 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 13 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 14 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 15 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 16 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 17 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 18 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 19 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 0.26 0.06 0.14 20 6 -0.05 0.00 0.00 0.11 -0.02 0.06 -0.04 -0.06 0.08 21 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 6 -0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 23 1 0.19 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7466 1060.3940 1071.3700 Red. masses -- 2.1776 1.6517 1.9848 Frc consts -- 1.4382 1.0943 1.3423 IR Inten -- 1.7691 2.3154 7.1501 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.17 0.00 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 3 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 5 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 6 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 7 1 0.05 -0.20 0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 8 6 0.03 0.02 -0.05 0.04 0.02 0.01 -0.06 -0.03 0.09 9 1 0.04 0.19 0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 10 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.02 0.00 0.04 11 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 12 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 13 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 14 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 1 0.07 0.17 -0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 16 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 17 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 18 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 19 1 -0.25 -0.09 0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 20 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 21 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 23 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0740 1099.5628 1099.7032 Red. masses -- 1.5938 2.3415 1.7809 Frc consts -- 1.1241 1.6679 1.2689 IR Inten -- 5.1827 7.7949 13.9573 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.01 -0.06 0.00 2 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 3 8 0.02 -0.05 -0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 4 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.02 0.00 5 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 6 6 -0.10 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 0.00 7 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.00 -0.14 0.15 8 6 -0.10 -0.03 0.06 -0.13 0.01 0.10 0.03 0.02 0.01 9 1 0.27 -0.55 -0.16 -0.42 0.43 0.29 -0.03 -0.11 -0.13 10 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 11 1 -0.05 -0.19 0.01 -0.02 -0.04 0.04 0.23 0.18 -0.22 12 1 0.06 0.05 -0.05 -0.01 -0.05 0.01 0.08 0.25 -0.10 13 6 0.03 0.03 -0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 14 1 0.06 -0.05 -0.05 0.00 0.02 0.00 -0.08 0.25 0.10 15 1 -0.05 0.19 0.01 0.00 0.02 0.02 -0.23 0.18 0.23 16 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 0.03 17 1 0.03 0.03 0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 18 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 19 1 0.03 -0.03 0.16 -0.04 0.00 0.05 0.05 -0.11 0.16 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 21 1 -0.02 0.03 0.01 0.01 0.00 0.00 -0.14 0.34 0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 23 1 -0.02 -0.03 0.01 0.00 -0.03 0.02 0.14 0.34 -0.19 34 35 36 A A A Frequencies -- 1165.4559 1170.7330 1182.0173 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6765 1.5644 0.7482 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 10 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 11 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 13 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 16 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 17 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 18 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 19 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 20 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 21 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 22 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 23 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5410 1204.1035 1208.9207 Red. masses -- 1.4138 1.1497 3.0658 Frc consts -- 1.2026 0.9821 2.6399 IR Inten -- 1.1224 33.1639 233.9499 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 2 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 5 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 6 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 7 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 8 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 9 1 -0.07 0.00 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 10 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 11 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 12 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 16 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 17 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 18 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 19 1 -0.14 0.09 0.16 -0.33 0.01 0.46 -0.19 0.00 0.31 20 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 21 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 22 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 23 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.4248 1306.5716 1335.6783 Red. masses -- 1.1164 2.8476 1.3215 Frc consts -- 1.0121 2.8641 1.3891 IR Inten -- 2.6936 10.9770 0.0583 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 7 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 8 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 9 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 10 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 11 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 12 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 13 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 14 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 15 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 16 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 17 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 18 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 19 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 20 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 21 1 -0.02 0.04 0.03 -0.01 0.08 0.05 0.07 -0.39 -0.22 22 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 23 1 -0.02 -0.04 0.04 0.01 0.08 -0.05 -0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.4325 1391.5045 1403.8585 Red. masses -- 1.1143 7.9856 1.4310 Frc consts -- 1.2711 9.1102 1.6616 IR Inten -- 2.8883 207.3316 10.5805 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 3 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 5 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 7 1 0.03 0.01 0.01 -0.23 -0.24 0.18 -0.04 -0.02 0.00 8 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 9 1 -0.03 0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 10 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 11 1 -0.07 0.25 0.41 -0.02 0.06 0.10 0.11 -0.17 -0.42 12 1 -0.44 0.24 -0.08 -0.11 0.04 -0.01 0.48 -0.12 0.03 13 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 14 1 0.43 0.24 0.08 -0.19 -0.08 -0.02 0.48 0.12 0.03 15 1 0.07 0.25 -0.41 -0.03 -0.11 0.18 0.11 0.17 -0.41 16 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 17 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 18 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 19 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 20 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 21 1 -0.01 0.04 0.03 0.00 -0.02 0.01 0.01 0.04 0.00 22 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 23 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 1408.2531 1441.4093 1480.0554 Red. masses -- 2.1071 2.3168 5.6595 Frc consts -- 2.4621 2.8360 7.3044 IR Inten -- 1.5065 3.1197 98.2545 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 7 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 9 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 10 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 1 0.21 -0.38 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 13 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 16 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 17 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 18 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 19 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 20 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 22 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 23 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 49 50 51 A A A Frequencies -- 1544.9620 1672.5160 1695.3677 Red. masses -- 4.5392 9.5415 8.4343 Frc consts -- 6.3835 15.7256 14.2832 IR Inten -- 2.7979 13.5481 18.2374 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 7 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 8 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 9 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 10 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 11 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 12 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 17 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 18 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 19 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 20 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 22 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 23 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 52 53 54 A A A Frequencies -- 2099.3450 2175.7745 2985.5417 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1664 35.9178 5.7042 IR Inten -- 616.7929 199.7961 0.5080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 3 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 4 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 5 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 8 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 9 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0587 3078.3943 3079.2898 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8569 5.8771 IR Inten -- 11.2906 6.3216 2.0444 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.02 11 1 0.51 -0.20 0.21 -0.36 0.13 -0.18 0.34 -0.12 0.16 12 1 0.00 0.14 0.36 0.04 0.20 0.58 -0.04 -0.17 -0.50 13 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 14 1 0.00 -0.14 0.36 0.04 -0.18 0.52 0.04 -0.20 0.57 15 1 0.51 0.20 0.21 -0.31 -0.11 -0.16 -0.38 -0.13 -0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4338 3165.4021 3179.5132 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4201 IR Inten -- 49.7334 10.4901 45.9859 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 17 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 -0.02 0.16 -0.02 18 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 19 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 0.02 0.16 0.02 20 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 21 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 22 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 23 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 61 62 63 A A A Frequencies -- 3189.8833 3220.2044 3227.0152 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8822 52.8047 86.2550 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 7 1 -0.01 0.02 0.02 -0.27 0.42 0.50 -0.27 0.42 0.50 8 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 9 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.41 0.50 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 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 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 18 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 20 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.834632103.136542772.43312 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00001 Z 0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.4 (Joules/Mol) 116.08852 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.76 163.47 239.39 270.52 (Kelvin) 319.08 347.35 489.67 564.42 643.88 708.41 790.83 839.09 864.10 975.27 1004.75 1053.62 1112.69 1151.46 1153.65 1265.67 1288.86 1401.36 1411.08 1414.16 1431.80 1523.30 1525.67 1541.46 1574.13 1582.02 1582.23 1676.83 1684.42 1700.66 1728.75 1732.43 1739.37 1784.69 1879.86 1921.74 2001.96 2002.06 2019.84 2026.16 2073.86 2129.47 2222.85 2406.37 2439.25 3020.49 3130.45 4295.52 4327.92 4429.12 4430.41 4552.91 4554.30 4574.60 4589.52 4633.15 4642.95 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340142D-68 -68.468340 -157.654179 Total V=0 0.421734D+17 16.625039 38.280566 Vib (Bot) 0.351749D-82 -82.453767 -189.856815 Vib (Bot) 1 0.330677D+01 0.519404 1.195972 Vib (Bot) 2 0.183238D+01 0.263015 0.605615 Vib (Bot) 3 0.180127D+01 0.255579 0.588493 Vib (Bot) 4 0.121260D+01 0.083719 0.192770 Vib (Bot) 5 0.106523D+01 0.027442 0.063188 Vib (Bot) 6 0.891258D+00 -0.049996 -0.115121 Vib (Bot) 7 0.811669D+00 -0.090621 -0.208662 Vib (Bot) 8 0.545476D+00 -0.263224 -0.606096 Vib (Bot) 9 0.456895D+00 -0.340183 -0.783301 Vib (Bot) 10 0.383966D+00 -0.415707 -0.957201 Vib (Bot) 11 0.336054D+00 -0.473591 -1.090482 Vib (Bot) 12 0.285608D+00 -0.544230 -1.253136 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345352 Vib (Bot) 14 0.248477D+00 -0.604715 -1.392407 Vib (V=0) 0.436125D+03 2.639611 6.077929 Vib (V=0) 1 0.384436D+01 0.584824 1.346607 Vib (V=0) 2 0.239937D+01 0.380098 0.875207 Vib (V=0) 3 0.236938D+01 0.374635 0.862628 Vib (V=0) 4 0.181164D+01 0.258073 0.594234 Vib (V=0) 5 0.167674D+01 0.224465 0.516849 Vib (V=0) 6 0.152193D+01 0.182395 0.419979 Vib (V=0) 7 0.145331D+01 0.162359 0.373846 Vib (V=0) 8 0.123996D+01 0.093408 0.215081 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113042D+01 0.053240 0.122590 Vib (V=0) 11 0.110244D+01 0.042354 0.097525 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103541D+07 6.015112 13.850306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004871 -0.000014532 0.000006971 2 6 0.000008978 -0.000005507 -0.000005046 3 8 0.000006904 0.000009101 0.000000143 4 6 0.000011600 0.000002248 -0.000002064 5 8 -0.000001479 -0.000002226 -0.000000481 6 6 -0.000005871 0.000011111 0.000001656 7 1 -0.000000880 0.000006485 -0.000003347 8 6 -0.000025664 -0.000009963 0.000003587 9 1 -0.000003781 0.000003727 0.000005457 10 6 -0.000004223 0.000018038 -0.000004095 11 1 0.000001495 -0.000002688 0.000003074 12 1 -0.000001980 -0.000003539 0.000002099 13 6 0.000002242 -0.000000761 0.000009679 14 1 0.000004732 -0.000001899 -0.000008985 15 1 -0.000002553 -0.000000610 -0.000001322 16 6 -0.000032347 0.000005095 -0.000027753 17 1 0.000006784 -0.000001979 0.000004554 18 6 0.000017609 -0.000035274 0.000009825 19 1 -0.000007286 -0.000000802 -0.000002495 20 6 0.000002207 0.000022783 0.000000255 21 1 -0.000000007 0.000000279 0.000000902 22 6 0.000018657 0.000001429 0.000006780 23 1 -0.000000009 -0.000000514 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035274 RMS 0.000010004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022249 RMS 0.000003667 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 --- -0.06035 0.00087 0.00237 0.00485 0.00700 Eigenvalues --- 0.00749 0.00944 0.01136 0.01192 0.01420 Eigenvalues --- 0.01471 0.01792 0.01916 0.02227 0.02253 Eigenvalues --- 0.02359 0.02582 0.02800 0.02931 0.03122 Eigenvalues --- 0.03387 0.03492 0.03685 0.03738 0.03796 Eigenvalues --- 0.04307 0.04428 0.04759 0.05382 0.05795 Eigenvalues --- 0.06185 0.07462 0.09113 0.10994 0.11023 Eigenvalues --- 0.11326 0.13239 0.14539 0.16273 0.21953 Eigenvalues --- 0.25431 0.28325 0.28994 0.29278 0.32742 Eigenvalues --- 0.33046 0.33595 0.34177 0.34476 0.35398 Eigenvalues --- 0.35601 0.36145 0.36208 0.36833 0.38824 Eigenvalues --- 0.39525 0.40201 0.49310 0.52815 0.59588 Eigenvalues --- 0.66646 1.17459 1.18281 Eigenvectors required to have negative eigenvalues: R9 R13 R8 R27 D23 1 -0.54605 -0.52545 0.13761 -0.12302 0.12301 R25 R23 D104 D97 D98 1 0.12254 0.12176 0.12031 -0.11966 -0.11863 Angle between quadratic step and forces= 81.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036236 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R2 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 2.81420 0.00001 0.00000 0.00004 0.00004 2.81424 R5 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R6 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R7 2.06533 0.00001 0.00000 0.00001 0.00001 2.06534 R8 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R9 4.08620 0.00000 0.00000 0.00012 0.00012 4.08632 R10 4.21728 0.00000 0.00000 0.00047 0.00047 4.21775 R11 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R12 5.14378 0.00000 0.00000 -0.00131 -0.00131 5.14247 R13 4.08636 -0.00001 0.00000 -0.00004 -0.00004 4.08632 R14 4.21884 0.00000 0.00000 -0.00109 -0.00109 4.21775 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R17 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R18 2.81667 0.00001 0.00000 0.00002 0.00002 2.81670 R19 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R20 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R21 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R22 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R23 2.63245 0.00002 0.00000 0.00003 0.00003 2.63249 R24 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R25 2.63254 -0.00002 0.00000 -0.00005 -0.00005 2.63249 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R28 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A2 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A3 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A4 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A6 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A7 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A8 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A9 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A10 1.74594 0.00000 0.00000 -0.00023 -0.00022 1.74572 A11 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A12 1.54669 0.00000 0.00000 0.00002 0.00002 1.54671 A13 1.87752 0.00000 0.00000 0.00005 0.00005 1.87757 A14 1.82521 0.00000 0.00000 0.00031 0.00031 1.82552 A15 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A16 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A17 2.54886 0.00001 0.00000 0.00059 0.00059 2.54945 A18 1.74546 0.00001 0.00000 0.00026 0.00026 1.74572 A19 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A20 1.73370 0.00000 0.00000 -0.00046 -0.00046 1.73324 A21 1.87764 0.00000 0.00000 -0.00007 -0.00007 1.87757 A22 1.54685 0.00000 0.00000 -0.00014 -0.00014 1.54671 A23 0.88507 0.00000 0.00000 0.00019 0.00019 0.88526 A24 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A25 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A26 1.87551 0.00000 0.00000 -0.00005 -0.00005 1.87546 A27 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A28 1.92126 0.00000 0.00000 0.00005 0.00005 1.92130 A29 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A30 1.74460 0.00000 0.00000 -0.00031 -0.00031 1.74428 A31 1.91894 0.00000 0.00000 -0.00004 -0.00004 1.91890 A32 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A33 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A34 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A35 1.92138 0.00000 0.00000 -0.00008 -0.00008 1.92130 A36 1.87539 0.00000 0.00000 0.00007 0.00007 1.87546 A37 1.36858 0.00000 0.00000 0.00046 0.00046 1.36904 A38 1.74384 0.00000 0.00000 0.00045 0.00045 1.74428 A39 1.65529 0.00000 0.00000 -0.00009 -0.00009 1.65520 A40 1.71105 0.00000 0.00000 0.00005 0.00005 1.71110 A41 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A42 2.02902 0.00000 0.00000 0.00005 0.00005 2.02907 A43 2.09294 0.00000 0.00000 0.00009 0.00009 2.09303 A44 2.09402 0.00000 0.00000 -0.00010 -0.00010 2.09392 A45 1.65516 0.00000 0.00000 0.00004 0.00004 1.65520 A46 1.71116 0.00000 0.00000 -0.00007 -0.00007 1.71110 A47 1.68851 0.00000 0.00000 0.00010 0.00010 1.68861 A48 2.02913 0.00000 0.00000 -0.00006 -0.00006 2.02907 A49 2.09307 0.00001 0.00000 -0.00005 -0.00005 2.09302 A50 2.09385 0.00000 0.00000 0.00007 0.00007 2.09392 A51 2.10712 0.00000 0.00000 0.00005 0.00005 2.10716 A52 2.06332 0.00000 0.00000 -0.00006 -0.00006 2.06326 A53 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 A54 2.06323 0.00000 0.00000 0.00004 0.00004 2.06326 A55 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A56 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 D1 3.12448 0.00000 0.00000 -0.00013 -0.00013 3.12435 D2 -0.00908 0.00000 0.00000 -0.00012 -0.00012 -0.00921 D3 -3.12447 0.00000 0.00000 0.00013 0.00013 -3.12435 D4 0.00906 0.00000 0.00000 0.00015 0.00015 0.00921 D5 0.00561 0.00000 0.00000 0.00005 0.00005 0.00566 D6 2.68731 0.00000 0.00000 0.00004 0.00004 2.68735 D7 -2.42473 0.00000 0.00000 0.00018 0.00018 -2.42456 D8 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94921 D9 -3.12583 0.00000 0.00000 0.00006 0.00006 -3.12578 D10 -0.44413 0.00000 0.00000 0.00004 0.00004 -0.44409 D11 0.72701 0.00000 0.00000 0.00018 0.00018 0.72719 D12 1.20249 0.00000 0.00000 0.00004 0.00004 1.20254 D13 -2.68711 0.00000 0.00000 -0.00024 -0.00024 -2.68735 D14 -0.00555 0.00000 0.00000 -0.00011 -0.00011 -0.00566 D15 1.94935 0.00000 0.00000 -0.00014 -0.00014 1.94921 D16 0.44430 0.00000 0.00000 -0.00022 -0.00022 0.44409 D17 3.12586 0.00000 0.00000 -0.00009 -0.00009 3.12578 D18 -1.20242 0.00000 0.00000 -0.00011 -0.00011 -1.20254 D19 -2.43753 0.00000 0.00000 0.00067 0.00067 -2.43687 D20 1.25771 0.00000 0.00000 0.00051 0.00051 1.25822 D21 -0.67751 0.00000 0.00000 0.00042 0.00042 -0.67708 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 -2.64830 0.00000 0.00000 0.00005 0.00005 -2.64825 D24 2.76303 0.00000 0.00000 0.00036 0.00036 2.76338 D25 1.86237 0.00000 0.00000 0.00028 0.00028 1.86266 D26 2.64807 0.00000 0.00000 0.00018 0.00018 2.64825 D27 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D28 -0.87205 0.00000 0.00000 0.00050 0.00050 -0.87156 D29 -1.77271 0.00000 0.00000 0.00043 0.00043 -1.77228 D30 -1.86291 0.00000 0.00000 0.00026 0.00026 -1.86266 D31 1.77201 0.00000 0.00000 0.00027 0.00027 1.77228 D32 0.90015 0.00000 0.00000 0.00058 0.00058 0.90073 D33 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D34 -3.05341 0.00000 0.00000 -0.00034 -0.00034 -3.05374 D35 1.18055 0.00000 0.00000 -0.00027 -0.00027 1.18027 D36 -0.94263 0.00000 0.00000 -0.00036 -0.00036 -0.94299 D37 1.12213 0.00000 0.00000 -0.00035 -0.00035 1.12178 D38 -0.92710 0.00000 0.00000 -0.00029 -0.00029 -0.92739 D39 -3.05027 0.00000 0.00000 -0.00037 -0.00037 -3.05064 D40 -1.10634 0.00000 0.00000 -0.00039 -0.00039 -1.10674 D41 3.12761 0.00000 0.00000 -0.00033 -0.00033 3.12728 D42 1.00444 0.00000 0.00000 -0.00042 -0.00042 1.00402 D43 0.35221 0.00000 0.00000 -0.00084 -0.00084 0.35138 D44 1.21140 0.00000 0.00000 -0.00063 -0.00063 1.21077 D45 -1.24524 0.00000 0.00000 -0.00057 -0.00057 -1.24581 D46 0.58965 0.00000 0.00000 -0.00030 -0.00030 0.58935 D47 3.05404 0.00000 0.00000 -0.00030 -0.00030 3.05374 D48 -1.18001 0.00000 0.00000 -0.00026 -0.00026 -1.18027 D49 0.94335 0.00000 0.00000 -0.00036 -0.00036 0.94299 D50 1.10708 0.00000 0.00000 -0.00034 -0.00034 1.10674 D51 -3.12697 0.00000 0.00000 -0.00031 -0.00031 -3.12728 D52 -1.00361 0.00000 0.00000 -0.00041 -0.00041 -1.00402 D53 -1.12150 0.00000 0.00000 -0.00028 -0.00028 -1.12178 D54 0.92763 0.00000 0.00000 -0.00025 -0.00025 0.92739 D55 3.05099 0.00000 0.00000 -0.00035 -0.00035 3.05064 D56 -0.42429 0.00000 0.00000 0.00015 0.00015 -0.42413 D57 1.62485 0.00000 0.00000 0.00019 0.00019 1.62504 D58 -2.53498 0.00000 0.00000 0.00009 0.00009 -2.53489 D59 2.61677 0.00000 0.00000 0.00058 0.00058 2.61735 D60 -1.60680 0.00000 0.00000 0.00060 0.00060 -1.60620 D61 0.58939 0.00000 0.00000 0.00058 0.00058 0.58997 D62 2.02985 0.00000 0.00000 0.00106 0.00106 2.03091 D63 -0.00104 0.00000 0.00000 0.00104 0.00104 0.00000 D64 -2.09196 0.00000 0.00000 0.00093 0.00093 -2.09103 D65 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D66 -2.03189 0.00000 0.00000 0.00098 0.00098 -2.03091 D67 2.16038 0.00000 0.00000 0.00087 0.00087 2.16125 D68 -2.16222 0.00000 0.00000 0.00097 0.00097 -2.16125 D69 2.09007 0.00000 0.00000 0.00096 0.00096 2.09103 D70 -0.00084 0.00000 0.00000 0.00085 0.00085 0.00000 D71 -2.98109 0.00000 0.00000 -0.00059 -0.00059 -2.98168 D72 -1.21069 0.00000 0.00000 -0.00066 -0.00066 -1.21134 D73 1.54557 0.00000 0.00000 -0.00072 -0.00072 1.54484 D74 -0.96496 0.00000 0.00000 -0.00053 -0.00053 -0.96548 D75 0.80545 0.00000 0.00000 -0.00059 -0.00059 0.80486 D76 -2.72148 0.00000 0.00000 -0.00066 -0.00066 -2.72214 D77 1.19499 0.00000 0.00000 -0.00054 -0.00054 1.19446 D78 2.96540 0.00000 0.00000 -0.00060 -0.00060 2.96480 D79 -0.56153 0.00000 0.00000 -0.00067 -0.00067 -0.56220 D80 1.46902 0.00000 0.00000 0.00021 0.00021 1.46923 D81 1.60559 0.00000 0.00000 0.00062 0.00062 1.60620 D82 -2.75456 0.00000 0.00000 0.00024 0.00024 -2.75432 D83 -2.61799 0.00000 0.00000 0.00065 0.00065 -2.61735 D84 -0.72723 0.00000 0.00000 0.00029 0.00029 -0.72694 D85 -0.59067 0.00000 0.00000 0.00069 0.00069 -0.58997 D86 -1.19387 0.00000 0.00000 -0.00059 -0.00059 -1.19446 D87 -2.96419 0.00000 0.00000 -0.00060 -0.00060 -2.96480 D88 0.56287 0.00000 0.00000 -0.00066 -0.00066 0.56220 D89 0.96618 0.00000 0.00000 -0.00070 -0.00070 0.96548 D90 -0.80415 0.00000 0.00000 -0.00071 -0.00071 -0.80486 D91 2.72291 0.00000 0.00000 -0.00077 -0.00077 2.72214 D92 2.98237 0.00000 0.00000 -0.00068 -0.00068 2.98168 D93 1.21204 0.00000 0.00000 -0.00070 -0.00070 1.21134 D94 -1.54409 0.00000 0.00000 -0.00076 -0.00076 -1.54484 D95 1.14983 0.00000 0.00000 0.00004 0.00004 1.14986 D96 -1.82219 0.00000 0.00000 0.00002 0.00002 -1.82216 D97 -0.58792 0.00000 0.00000 0.00014 0.00014 -0.58778 D98 2.72326 0.00000 0.00000 0.00013 0.00013 2.72339 D99 2.95353 0.00000 0.00000 0.00004 0.00004 2.95357 D100 -0.01848 0.00000 0.00000 0.00003 0.00003 -0.01845 D101 1.82211 0.00000 0.00000 0.00005 0.00005 1.82216 D102 -1.14992 0.00000 0.00000 0.00005 0.00005 -1.14986 D103 -2.72353 0.00000 0.00000 0.00015 0.00015 -2.72339 D104 0.58763 0.00000 0.00000 0.00015 0.00015 0.58778 D105 0.01840 0.00000 0.00000 0.00005 0.00005 0.01845 D106 -2.95362 0.00000 0.00000 0.00005 0.00005 -2.95357 D107 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D108 2.97261 0.00000 0.00000 0.00012 0.00012 2.97273 D109 -2.97284 0.00000 0.00000 0.00011 0.00011 -2.97273 D110 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-2.006382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2206 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4085 -DE/DX = 0.0 ! ! R9 R(6,18) 2.1623 -DE/DX = 0.0 ! ! R10 R(7,12) 2.2317 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0929 -DE/DX = 0.0 ! ! R12 R(8,14) 2.722 -DE/DX = 0.0 ! ! R13 R(8,16) 2.1624 -DE/DX = 0.0 ! ! R14 R(9,14) 2.2325 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1261 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1224 -DE/DX = 0.0 ! ! R17 R(10,13) 1.523 -DE/DX = 0.0 ! ! R18 R(10,18) 1.4905 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R21 R(13,16) 1.4905 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1024 -DE/DX = 0.0 ! ! R23 R(16,22) 1.393 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1024 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3931 -DE/DX = 0.0 ! ! R26 R(20,21) 1.1006 -DE/DX = 0.0 ! ! R27 R(20,22) 1.3972 -DE/DX = 0.0 ! ! R28 R(22,23) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9652 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.2203 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0162 -DE/DX = 0.0 ! ! A4 A(3,2,8) 134.7613 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.2186 -DE/DX = 0.0 ! ! A6 A(1,4,6) 109.0178 -DE/DX = 0.0 ! ! A7 A(5,4,6) 134.7614 -DE/DX = 0.0 ! ! A8 A(4,6,7) 120.5079 -DE/DX = 0.0 ! ! A9 A(4,6,8) 106.9976 -DE/DX = 0.0 ! ! A10 A(4,6,18) 100.0351 -DE/DX = 0.0 ! ! A11 A(7,6,8) 126.1473 -DE/DX = 0.0 ! ! A12 A(7,6,18) 88.6188 -DE/DX = 0.0 ! ! A13 A(8,6,18) 107.5739 -DE/DX = 0.0 ! ! A14 A(6,7,12) 104.5771 -DE/DX = 0.0 ! ! A15 A(2,8,6) 107.0005 -DE/DX = 0.0 ! ! A16 A(2,8,9) 120.5084 -DE/DX = 0.0 ! ! A17 A(2,8,14) 146.039 -DE/DX = 0.0 ! ! A18 A(2,8,16) 100.0073 -DE/DX = 0.0 ! ! A19 A(6,8,9) 126.148 -DE/DX = 0.0 ! ! A20 A(6,8,14) 99.334 -DE/DX = 0.0 ! ! A21 A(6,8,16) 107.5811 -DE/DX = 0.0 ! ! A22 A(9,8,16) 88.6279 -DE/DX = 0.0 ! ! A23 A(14,8,16) 50.7108 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.4354 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.0782 -DE/DX = 0.0 ! ! A26 A(11,10,18) 107.4591 -DE/DX = 0.0 ! ! A27 A(12,10,13) 109.946 -DE/DX = 0.0 ! ! A28 A(12,10,18) 110.0799 -DE/DX = 0.0 ! ! A29 A(13,10,18) 113.5614 -DE/DX = 0.0 ! ! A30 A(7,12,10) 99.9581 -DE/DX = 0.0 ! ! A31 A(10,13,14) 109.947 -DE/DX = 0.0 ! ! A32 A(10,13,15) 109.0763 -DE/DX = 0.0 ! ! A33 A(10,13,16) 113.5596 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.438 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0869 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.4522 -DE/DX = 0.0 ! ! A37 A(8,14,13) 78.4139 -DE/DX = 0.0 ! ! A38 A(9,14,13) 99.9144 -DE/DX = 0.0 ! ! A39 A(8,16,13) 94.8412 -DE/DX = 0.0 ! ! A40 A(8,16,17) 98.036 -DE/DX = 0.0 ! ! A41 A(8,16,22) 96.752 -DE/DX = 0.0 ! ! A42 A(13,16,17) 116.2545 -DE/DX = 0.0 ! ! A43 A(13,16,22) 119.9166 -DE/DX = 0.0 ! ! A44 A(17,16,22) 119.9785 -DE/DX = 0.0 ! ! A45 A(6,18,10) 94.834 -DE/DX = 0.0 ! ! A46 A(6,18,19) 98.0423 -DE/DX = 0.0 ! ! A47 A(6,18,20) 96.7443 -DE/DX = 0.0 ! ! A48 A(10,18,19) 116.2604 -DE/DX = 0.0 ! ! A49 A(10,18,20) 119.9241 -DE/DX = 0.0 ! ! A50 A(19,18,20) 119.9686 -DE/DX = 0.0 ! ! A51 A(18,20,21) 120.7288 -DE/DX = 0.0 ! ! A52 A(18,20,22) 118.2197 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.3277 -DE/DX = 0.0 ! ! A54 A(16,22,20) 118.2141 -DE/DX = 0.0 ! ! A55 A(16,22,23) 120.7332 -DE/DX = 0.0 ! ! A56 A(20,22,23) 120.3288 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.0193 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.5204 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -179.0192 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.5191 -DE/DX = 0.0 ! ! D5 D(1,2,8,6) 0.3213 -DE/DX = 0.0 ! ! D6 D(1,2,8,9) 153.9717 -DE/DX = 0.0 ! ! D7 D(1,2,8,14) -138.9269 -DE/DX = 0.0 ! ! D8 D(1,2,8,16) -111.6838 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) -179.0971 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -25.4467 -DE/DX = 0.0 ! ! D11 D(3,2,8,14) 41.6547 -DE/DX = 0.0 ! ! D12 D(3,2,8,16) 68.8978 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -153.9599 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.3179 -DE/DX = 0.0 ! ! D15 D(1,4,6,18) 111.6895 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 25.4568 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 179.0988 -DE/DX = 0.0 ! ! D18 D(5,4,6,18) -68.8938 -DE/DX = 0.0 ! ! D19 D(4,6,7,12) -139.6604 -DE/DX = 0.0 ! ! D20 D(8,6,7,12) 72.0616 -DE/DX = 0.0 ! ! D21 D(18,6,7,12) -38.8182 -DE/DX = 0.0 ! ! D22 D(4,6,8,2) -0.002 -DE/DX = 0.0 ! ! D23 D(4,6,8,9) -151.7363 -DE/DX = 0.0 ! ! D24 D(4,6,8,14) 158.3097 -DE/DX = 0.0 ! ! D25 D(4,6,8,16) 106.706 -DE/DX = 0.0 ! ! D26 D(7,6,8,2) 151.7233 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -0.0109 -DE/DX = 0.0 ! ! D28 D(7,6,8,14) -49.9649 -DE/DX = 0.0 ! ! D29 D(7,6,8,16) -101.5687 -DE/DX = 0.0 ! ! D30 D(18,6,8,2) -106.7371 -DE/DX = 0.0 ! ! D31 D(18,6,8,9) 101.5286 -DE/DX = 0.0 ! ! D32 D(18,6,8,14) 51.5746 -DE/DX = 0.0 ! ! D33 D(18,6,8,16) -0.0292 -DE/DX = 0.0 ! ! D34 D(4,6,18,10) -174.9474 -DE/DX = 0.0 ! ! D35 D(4,6,18,19) 67.6403 -DE/DX = 0.0 ! ! D36 D(4,6,18,20) -54.0086 -DE/DX = 0.0 ! ! D37 D(7,6,18,10) 64.2936 -DE/DX = 0.0 ! ! D38 D(7,6,18,19) -53.1187 -DE/DX = 0.0 ! ! D39 D(7,6,18,20) -174.7676 -DE/DX = 0.0 ! ! D40 D(8,6,18,10) -63.3888 -DE/DX = 0.0 ! ! D41 D(8,6,18,19) 179.1989 -DE/DX = 0.0 ! ! D42 D(8,6,18,20) 57.55 -DE/DX = 0.0 ! ! D43 D(6,7,12,10) 20.1803 -DE/DX = 0.0 ! ! D44 D(2,8,14,13) 69.4082 -DE/DX = 0.0 ! ! D45 D(6,8,14,13) -71.347 -DE/DX = 0.0 ! ! D46 D(16,8,14,13) 33.7842 -DE/DX = 0.0 ! ! D47 D(2,8,16,13) 174.9838 -DE/DX = 0.0 ! ! D48 D(2,8,16,17) -67.6095 -DE/DX = 0.0 ! ! D49 D(2,8,16,22) 54.05 -DE/DX = 0.0 ! ! D50 D(6,8,16,13) 63.4311 -DE/DX = 0.0 ! ! D51 D(6,8,16,17) -179.1622 -DE/DX = 0.0 ! ! D52 D(6,8,16,22) -57.5027 -DE/DX = 0.0 ! ! D53 D(9,8,16,13) -64.2571 -DE/DX = 0.0 ! ! D54 D(9,8,16,17) 53.1496 -DE/DX = 0.0 ! ! D55 D(9,8,16,22) 174.809 -DE/DX = 0.0 ! ! D56 D(14,8,16,13) -24.3098 -DE/DX = 0.0 ! ! D57 D(14,8,16,17) 93.0969 -DE/DX = 0.0 ! ! D58 D(14,8,16,22) -145.2436 -DE/DX = 0.0 ! ! D59 D(11,10,12,7) 149.9298 -DE/DX = 0.0 ! ! D60 D(13,10,12,7) -92.0631 -DE/DX = 0.0 ! ! D61 D(18,10,12,7) 33.7696 -DE/DX = 0.0 ! ! D62 D(11,10,13,14) 116.3019 -DE/DX = 0.0 ! ! D63 D(11,10,13,15) -0.0597 -DE/DX = 0.0 ! ! D64 D(11,10,13,16) -119.8605 -DE/DX = 0.0 ! ! D65 D(12,10,13,14) -0.0571 -DE/DX = 0.0 ! ! D66 D(12,10,13,15) -116.4187 -DE/DX = 0.0 ! ! D67 D(12,10,13,16) 123.7805 -DE/DX = 0.0 ! ! D68 D(18,10,13,14) -123.886 -DE/DX = 0.0 ! ! D69 D(18,10,13,15) 119.7524 -DE/DX = 0.0 ! ! D70 D(18,10,13,16) -0.0484 -DE/DX = 0.0 ! ! D71 D(11,10,18,6) -170.804 -DE/DX = 0.0 ! ! D72 D(11,10,18,19) -69.3672 -DE/DX = 0.0 ! ! D73 D(11,10,18,20) 88.5545 -DE/DX = 0.0 ! ! D74 D(12,10,18,6) -55.288 -DE/DX = 0.0 ! ! D75 D(12,10,18,19) 46.1488 -DE/DX = 0.0 ! ! D76 D(12,10,18,20) -155.9295 -DE/DX = 0.0 ! ! D77 D(13,10,18,6) 68.4681 -DE/DX = 0.0 ! ! D78 D(13,10,18,19) 169.9049 -DE/DX = 0.0 ! ! D79 D(13,10,18,20) -32.1734 -DE/DX = 0.0 ! ! D80 D(10,13,14,8) 84.1687 -DE/DX = 0.0 ! ! D81 D(10,13,14,9) 91.9933 -DE/DX = 0.0 ! ! D82 D(15,13,14,8) -157.8245 -DE/DX = 0.0 ! ! D83 D(15,13,14,9) -149.9999 -DE/DX = 0.0 ! ! D84 D(16,13,14,8) -41.6674 -DE/DX = 0.0 ! ! D85 D(16,13,14,9) -33.8428 -DE/DX = 0.0 ! ! D86 D(10,13,16,8) -68.4035 -DE/DX = 0.0 ! ! D87 D(10,13,16,17) -169.8357 -DE/DX = 0.0 ! ! D88 D(10,13,16,22) 32.2499 -DE/DX = 0.0 ! ! D89 D(14,13,16,8) 55.358 -DE/DX = 0.0 ! ! D90 D(14,13,16,17) -46.0742 -DE/DX = 0.0 ! ! D91 D(14,13,16,22) 156.0114 -DE/DX = 0.0 ! ! D92 D(15,13,16,8) 170.877 -DE/DX = 0.0 ! ! D93 D(15,13,16,17) 69.4447 -DE/DX = 0.0 ! ! D94 D(15,13,16,22) -88.4697 -DE/DX = 0.0 ! ! D95 D(8,16,22,20) 65.8802 -DE/DX = 0.0 ! ! D96 D(8,16,22,23) -104.4035 -DE/DX = 0.0 ! ! D97 D(13,16,22,20) -33.6852 -DE/DX = 0.0 ! ! D98 D(13,16,22,23) 156.0311 -DE/DX = 0.0 ! ! D99 D(17,16,22,20) 169.2248 -DE/DX = 0.0 ! ! D100 D(17,16,22,23) -1.0589 -DE/DX = 0.0 ! ! D101 D(6,18,20,21) 104.3992 -DE/DX = 0.0 ! ! D102 D(6,18,20,22) -65.8854 -DE/DX = 0.0 ! ! D103 D(10,18,20,21) -156.0469 -DE/DX = 0.0 ! ! D104 D(10,18,20,22) 33.6685 -DE/DX = 0.0 ! ! D105 D(19,18,20,21) 1.0544 -DE/DX = 0.0 ! ! D106 D(19,18,20,22) -169.2302 -DE/DX = 0.0 ! ! D107 D(18,20,22,16) -0.0063 -DE/DX = 0.0 ! ! D108 D(18,20,22,23) 170.3181 -DE/DX = 0.0 ! ! D109 D(21,20,22,16) -170.3313 -DE/DX = 0.0 ! ! D110 D(21,20,22,23) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C10H10O3|OI513|14-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|O,-8.6180260237,0.5783160613,-3.3825063356|C,-9 .9292498072,0.0810560856,-3.5189499939|O,-10.0451359929,-1.1336771295, -3.5470566579|C,-8.6837135289,1.9857005417,-3.3927634893|O,-7.61924516 52,2.5758953519,-3.3012891106|C,-10.106316075,2.4041223372,-3.53025861 67|H,-10.3600567346,3.3708006662,-3.9725593846|C,-10.8759936756,1.2271 144594,-3.6082045837|H,-11.8343960117,1.1163693449,-4.1217157023|C,-11 .8878528398,3.5217890261,-1.7931789057|H,-12.255172765,4.1456760932,-0 .9306367969|H,-12.0385888348,4.1390459821,-2.7184614874|C,-12.71974093 4,2.2488374441,-1.8766097504|H,-13.2895828912,2.2264798147,-2.84335360 69|H,-13.488451155,2.2569324471,-1.0537044076|C,-11.9172493,1.00177860 28,-1.7264436806|H,-12.4383028854,0.05660216,-1.9508576904|C,-10.43467 60948,3.2707508684,-1.5765980878|H,-9.7682563758,4.1426888767,-1.68067 54198|C,-10.0232995507,2.1649686912,-0.8358642823|H,-9.0429914623,2.15 62970472,-0.3355515972|C,-10.7863671267,0.9970504028,-0.9130389996|H,- 10.4130578595,0.0592495249,-0.4742260129||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0515048|RMSD=6.726e-010|RMSF=1.000e-005|ZeroPoint=0.18499 88|Thermal=0.1951881|Dipole=-2.0094665,1.2847332,0.4438373|DipoleDeriv =-0.9479379,-0.3763061,0.0242699,-0.3696779,-1.2723851,-0.1026969,-0.0 76797,-0.0366985,-0.2089409,1.2708269,0.3486332,-0.2303613,0.143611,1. 843764,0.5987487,0.1210724,0.0566238,0.2305276,-0.5042556,-0.0592546,0 .0055028,-0.0985838,-1.3427089,-0.3259638,-0.0362615,-0.0246763,-0.286 1408,1.6025719,0.3329974,-0.5287801,0.4715579,1.5451454,0.1237003,0.12 45469,0.008796,0.1971901,-1.1633571,-0.4056001,0.2105402,-0.3443813,-0 .7068912,0.0648575,-0.0774875,-0.0207027,-0.2627788,-0.4854455,0.13714 28,0.42547,-0.1651442,-0.1439868,0.381982,-0.0990532,0.2876197,0.17755 03,0.0494975,-0.0131658,0.038722,0.0013526,0.1954518,-0.122775,0.00794 59,-0.0531178,0.1053979,-0.1589978,-0.0144446,-0.2000167,0.3287491,-0. 3841948,-0.5759016,-0.2941361,-0.0769373,0.0907508,0.1649722,0.0437541 ,0.1362035,0.0363876,0.066133,0.0119717,0.0590139,0.0129152,0.119308,- 0.030429,0.0065059,-0.0022397,0.0113077,-0.1003891,0.0176054,-0.001621 2,-0.0309575,0.0050561,0.0260624,0.0230142,-0.0037315,-0.0224877,0.062 0957,0.0224559,-0.0200253,0.0372922,0.0633632,0.0255365,-0.0109097,0.0 110503,-0.0140894,0.050234,-0.0165264,0.0014477,-0.0047342,0.0324445,- 0.095673,-0.016099,-0.0246756,-0.0237934,-0.035536,-0.0103111,0.019485 3,0.0091602,0.0055111,0.0539296,-0.0028152,0.020708,0.0018712,0.020737 5,-0.0044834,0.0064407,-0.0006891,0.0336534,0.0598301,-0.0073438,-0.02 30266,0.0403351,0.032425,-0.0059769,-0.0388769,0.0001993,0.0592071,0.2 915901,0.0030302,-0.1892119,-0.1568501,-0.0744483,0.0789622,0.2265153, -0.0312789,-0.4164618,0.092956,0.0604365,-0.0162663,0.1132583,0.127512 2,-0.0113375,0.0141677,0.0303753,0.0740533,0.0422332,-0.2425965,-0.143 8074,-0.1286699,0.1770151,0.189522,0.1364609,-0.1553645,-0.4187281,0.0 588225,0.0983527,0.0120047,0.0455296,0.1617549,0.0303975,-0.0188371,-0 .0110188,0.0739487,-0.1003915,0.1100303,-0.0072576,0.2587618,-0.408675 7,-0.4987499,-0.0723338,-0.1056398,-0.0579442,0.1788944,-0.0087528,0.0 674257,-0.0096108,0.0653211,0.0324304,0.0276458,0.0461941,0.1980977,-0 .5243545,0.0382253,0.4303975,-0.0799595,-0.0438246,0.2024547,0.0319225 ,0.1122696,0.0011274,0.0930885,-0.0448614,-0.012971,-0.0395022,0.16539 07,-0.0803431,-0.041267,-0.04962,0.1838936|Polar=102.7156728,12.669193 3,112.9465423,-4.9649549,5.5281101,87.1481872|HyperPolar=123.5290963,- 153.6903054,51.5256752,54.4865736,-229.3953463,140.7929202,-51.5351876 ,324.583274,-183.3175822,-385.9843397|PG=C01 [X(C10H10O3)]|NImag=1||0. 54041717,0.01057350,0.55464497,0.04969399,0.00147742,0.04879386,-0.301 88593,-0.00938380,-0.02588757,0.50630058,-0.02891290,-0.05111423,-0.00 508067,0.04795667,1.41563812,-0.02406313,-0.00127758,-0.05301870,0.038 81562,0.01931571,0.17645588,-0.02391781,-0.07187687,-0.00408078,-0.051 82066,-0.07830745,-0.00025530,0.08176914,-0.06728907,-0.08619331,-0.00 685889,-0.05382585,-1.00329278,-0.01838552,0.11498275,1.14079259,-0.00 432626,-0.00846002,0.01056514,-0.00052087,-0.02099799,-0.05496043,0.00 692917,0.02763427,0.02505908,-0.07684096,0.06879510,-0.00086706,-0.005 53520,-0.06608548,-0.00145739,-0.00936542,-0.00649979,-0.00095151,1.22 858600,0.08825816,-0.27867629,0.01018596,-0.13187195,-0.09151983,-0.01 523633,0.01434788,0.02082249,0.00183260,0.36267721,0.68926433,-0.00181 166,0.00580484,-0.05053776,0.00110637,-0.00465310,-0.00506843,-0.00149 478,-0.00162208,0.00377051,0.09580258,0.02643763,0.18058831,-0.0251955 7,-0.06789335,-0.00384783,0.01305031,0.00320487,0.00174822,-0.00178789 ,-0.00337689,-0.00036286,-0.79907886,-0.37912991,-0.06380725,0.8830911 9,-0.07252432,-0.08511515,-0.00683506,0.02408543,-0.00186139,0.0029627 9,-0.00611632,-0.00593393,-0.00081305,-0.40360209,-0.25087336,-0.03523 971,0.46396508,0.33436790,-0.00290730,-0.00568827,0.01074703,0.0007374 7,-0.00018601,0.00404039,-0.00003546,-0.00003491,-0.00070095,-0.063792 88,-0.03246493,-0.06013748,0.07284812,0.03964842,0.03018670,-0.0239593 4,0.04643590,-0.00635804,0.01032739,0.00659294,0.00487826,-0.00140292, 0.00742910,-0.00101330,-0.23617175,0.04934526,-0.00975477,-0.06337547, -0.00538448,-0.00820265,0.58068809,0.04432048,-0.05854325,0.00070527,0 .01283347,-0.10081429,0.01246730,0.00205919,0.00094698,-0.00179657,0.0 6608763,-0.07319200,0.02354618,-0.02108560,0.00656535,-0.00434404,0.01 577259,0.76937337,-0.00729279,0.00236207,0.01527018,0.00708825,-0.0060 0353,0.01670010,-0.00076538,0.00404424,-0.00074571,-0.02675251,0.01571 737,-0.06954438,-0.00636044,-0.00029467,0.01485062,0.05389296,-0.18436 122,0.13697133,-0.00235516,0.00461345,0.00079095,-0.00405403,-0.002275 31,-0.00123430,0.00091039,-0.00038310,0.00009522,-0.01127213,0.0242186 2,-0.01245330,-0.00092441,-0.00056044,0.00093843,-0.05189720,0.0553618 0,-0.02985206,0.06367504,-0.00069078,0.00039508,0.00013103,-0.00073322 ,-0.00182218,0.00117675,0.00025494,-0.00040889,-0.00014094,0.01093037, -0.00710687,0.00400783,-0.00107220,-0.00068047,0.00011034,0.06037497,- 0.25741476,0.10659617,-0.06672479,0.29857348,0.00010904,-0.00032638,0. 00037653,-0.00205690,0.00060454,0.00312458,0.00022553,-0.00090766,-0.0 0041560,-0.00267192,0.00538087,0.00057868,0.00025373,-0.00043067,0.000 10956,-0.02735550,0.12647715,-0.06267511,0.03196912,-0.11812621,0.0853 0337,-0.08554946,0.01719754,-0.00776129,-0.13902278,0.10847642,-0.0197 2817,0.00508736,0.00862490,0.00087797,-0.08943402,-0.02945475,-0.01867 072,-0.00276673,0.00132473,0.00123877,-0.16164697,-0.12456091,0.037520 59,0.00776452,-0.00425731,-0.00915778,0.70194173,0.01948792,0.00277454 ,0.00558375,0.09293550,-0.16895210,-0.00404350,0.02430329,-0.06270017, 0.00353267,-0.03697698,0.00118072,-0.01314714,0.00699299,0.00234159,0. 00236035,-0.15368632,-0.28280396,0.04733983,-0.01460544,-0.03211123,-0 .00981510,0.05747144,0.61357388,-0.00945018,0.00564171,0.01553970,-0.0 2086695,0.01566206,-0.07092889,-0.00063836,-0.00073363,0.01564426,-0.0 0151846,-0.00735532,0.01446254,-0.00349694,-0.00054142,-0.00077993,-0. 04585586,-0.07726145,-0.10767751,0.00315919,0.01203200,0.01063695,0.23 092806,0.07191921,0.17154231,-0.00152672,-0.00032192,0.00005413,-0.019 79823,0.00760792,-0.00925839,-0.00016324,-0.00073273,0.00019389,-0.000 88114,0.00064698,-0.00176529,-0.00021334,-0.00023619,0.00015841,-0.018 27639,-0.01548614,-0.01297295,0.00004924,0.00008940,0.00109089,-0.2517 0978,-0.02134945,-0.12350901,0.29420690,0.00498573,-0.00040928,-0.0005 4840,0.01999503,0.00128240,0.01112371,-0.00019355,-0.00137916,-0.00105 644,-0.00084471,-0.00494446,-0.00013780,-0.00092886,0.00063381,0.00000 979,-0.02595740,-0.00574206,-0.01080562,-0.00007285,0.00016640,0.00000 022,-0.02535764,-0.03867995,-0.01441188,0.02797517,0.04920503,0.000692 51,-0.00006231,0.00035278,-0.00540421,0.00083663,0.00071290,0.00046379 ,-0.00024438,0.00004780,-0.00171041,0.00093703,0.00307567,0.00085067,0 .00023801,-0.00033463,0.00112595,0.00986267,0.01030920,0.00054596,-0.0 0081704,-0.00177030,-0.14112731,-0.02439678,-0.08161049,0.13679272,0.0 1609067,0.10412592,0.00001678,0.00026495,-0.00000488,-0.00019101,0.000 40931,-0.00044681,-0.00001636,-0.00019275,0.00010486,-0.00041373,-0.00 013895,0.00007988,0.00009414,0.00013968,0.00008103,-0.00496137,0.00976 388,0.01297848,-0.00050789,-0.00009143,0.00039197,-0.00337989,-0.00267 960,0.00280229,0.00030215,-0.00001433,-0.00061712,0.59050612,-0.000051 74,-0.00020867,0.00000186,0.00037467,-0.00048647,0.00043482,0.00001955 ,0.00018113,-0.00009608,-0.00102023,-0.00030731,-0.00049048,0.00045227 ,0.00038419,0.00014842,0.00506331,-0.00594617,-0.00851164,-0.00016413, 0.00017229,0.00052383,0.00245622,0.00190870,-0.00260287,-0.00016080,-0 .00005909,0.00034825,-0.00322990,0.55756647,-0.00030852,-0.00073743,-0 .00003831,0.00102406,-0.00075447,0.00103801,-0.00005141,0.00024314,-0. 00015981,-0.00118712,0.00054435,-0.00031116,0.00035357,0.00009402,0.00 001598,0.00705827,-0.01342196,-0.01440670,0.00128392,-0.00029071,-0.00 030437,0.00619506,0.00552935,-0.00538217,-0.00063600,-0.00001710,0.001 07822,0.02380479,-0.01761566,0.51960567,0.00013878,0.00024440,0.000006 72,-0.00035031,0.00005221,-0.00023412,0.00004209,0.00002125,0.00003010 ,0.00056903,-0.00020749,0.00017101,-0.00016999,-0.00007612,-0.00003053 ,-0.00128966,0.00218545,0.00207362,-0.00000561,0.00007585,-0.00030573, -0.00087129,-0.00125576,0.00084854,0.00007526,0.00001467,-0.00016995,- 0.06147876,0.04366217,0.06056986,0.08164124,-0.00001597,0.00005990,-0. 00002825,0.00003080,-0.00019016,0.00008128,0.00000247,0.00012120,-0.00 001458,0.00027700,-0.00001522,0.00008381,-0.00012915,-0.00005185,-0.00 002966,-0.00015307,-0.00019650,-0.00021889,-0.00000715,0.00004135,0.00 004356,0.00029444,0.00038503,-0.00019156,-0.00007814,-0.00000079,0.000 06633,0.04129878,-0.10650753,-0.09777842,-0.04844150,0.13379893,0.0000 7686,0.00006786,0.00002727,-0.00009498,-0.00005233,-0.00007349,0.00000 988,0.00004859,0.00001216,0.00038616,-0.00014285,-0.00004047,-0.000098 34,-0.00004854,0.00000715,-0.00020396,0.00040971,0.00049879,-0.0000403 8,0.00002345,-0.00003051,-0.00006580,-0.00020869,0.00007142,0.00002760 ,0.00001614,-0.00002377,0.05750718,-0.09866832,-0.17779794,-0.07199425 ,0.12032611,0.20868765,0.00003330,-0.00006985,-0.00002215,-0.00001493, -0.00005717,0.00010278,0.00002075,-0.00000412,-0.00002071,-0.00014997, 0.00012055,0.00010931,0.00007088,-0.00002067,-0.00000173,-0.00081849,0 .00020481,-0.00076518,-0.00115787,0.00042158,0.00137272,0.00053600,0.0 0050157,-0.00029321,-0.00003416,-0.00000340,0.00013514,-0.04205291,0.0 1613650,-0.02604662,0.00473926,-0.00218837,0.00814716,0.05851979,-0.00 008148,0.00009192,0.00001960,-0.00001293,-0.00005126,-0.00006199,-0.00 002073,0.00008969,0.00000485,0.00024372,-0.00000515,-0.00011712,-0.000 14848,-0.00005272,0.00001011,0.00077486,-0.00010916,0.00029733,0.00089 128,-0.00014264,-0.00082404,-0.00023590,-0.00030345,0.00024523,0.00002 384,-0.00000687,-0.00004922,0.01559766,-0.10870941,0.10683806,-0.00034 171,0.00719476,-0.00788479,-0.01903935,0.13461427,-0.00000543,-0.00003 340,0.00004724,-0.00000481,0.00004708,-0.00001921,-0.00000603,-0.00001 540,-0.00000190,0.00002538,-0.00005540,-0.00019402,0.00001665,0.000002 72,0.00001982,0.00069512,-0.00056024,0.00024603,0.00055744,-0.00000003 ,-0.00047751,-0.00002944,-0.00007288,-0.00004346,0.00002251,-0.0000226 7,0.00003856,-0.02700827,0.10857552,-0.20341299,0.00102051,0.00742591, -0.03200432,0.03364840,-0.12982040,0.24089950,-0.00028200,-0.00020136, -0.00003674,0.00013102,-0.00088503,0.00042481,0.00012089,0.00049006,-0 .00005095,-0.00075297,0.00023794,-0.00066728,0.00021861,0.00010898,0.0 0016391,0.00104979,0.00453349,0.00433937,0.00011716,-0.00024212,-0.000 65131,-0.01296226,0.00110522,0.01326928,0.00012729,0.00021816,-0.00027 533,-0.11952056,-0.07989575,-0.00629049,0.00471159,-0.00223211,-0.0014 0703,0.00184463,-0.00675063,0.00269862,0.56209651,0.00009593,0.0000045 0,0.00001346,0.00016906,-0.00090919,0.00007822,0.00015199,0.00039988,- 0.00008919,0.00006442,0.00009418,0.00015212,-0.00006688,-0.00003918,-0 .00005064,-0.00039198,-0.00177501,-0.00122024,-0.00011652,0.00009471,0 .00032889,0.00602351,0.00106784,-0.00670858,0.00015880,-0.00034016,-0. 00056281,-0.07812650,-0.18895528,-0.00697800,-0.01127041,-0.02778848,- 0.01071764,-0.01268216,-0.02550257,0.00806341,-0.01599929,0.58504543,0 .00054714,0.00057006,0.00004802,-0.00093996,0.00076579,-0.00025546,0.0 0007745,-0.00029787,-0.00002605,0.00100544,-0.00071428,0.00101951,-0.0 0022719,-0.00003164,-0.00017395,-0.00221718,-0.00729146,-0.00612472,-0 .00031170,0.00048560,0.00110981,0.01584479,0.00038917,-0.01341085,0.00 082685,-0.00105052,-0.00042401,-0.00627146,-0.00713786,-0.07064059,-0. 00867825,-0.02249478,-0.00214887,0.00987618,0.02199953,0.00031371,0.02 698908,-0.00975341,0.52054291,0.00013797,-0.00003384,-0.00002449,-0.00 017625,0.00022243,0.00017293,0.00003023,-0.00016376,-0.00002448,-0.000 02278,-0.00002319,0.00009622,0.00008731,0.00000876,-0.00000662,-0.0002 4674,-0.00055558,-0.00040779,-0.00002680,0.00002203,0.00009811,-0.0005 8669,0.00094811,-0.00054785,-0.00088343,0.00095331,0.00137593,-0.01249 044,-0.01170893,-0.01804653,-0.00074143,-0.00098011,0.00006235,-0.0000 9818,-0.00060589,-0.00011857,-0.09702610,-0.00358802,-0.10275076,0.121 04276,-0.00002737,-0.00001511,0.00000494,0.00011146,0.00000953,-0.0000 2744,-0.00003886,-0.00000867,-0.00000749,-0.00005067,-0.00003814,-0.00 007436,0.00002261,0.00001975,0.00002045,0.00013297,0.00047349,0.000227 16,0.00000707,-0.00001135,-0.00010861,0.00019556,-0.00035565,0.0005405 4,0.00061267,-0.00037995,-0.00088187,-0.01779749,-0.00737331,-0.019634 01,-0.00076113,-0.00144857,0.00001641,-0.00123755,-0.00089441,-0.00034 347,-0.00286665,-0.03900920,-0.00371843,0.00238471,0.05441494,0.000031 05,0.00001038,0.00004947,0.00007239,0.00003143,-0.00018173,0.00000113, -0.00002891,0.00001622,-0.00005006,-0.00001740,-0.00002451,0.00001920, 0.00001418,0.00000143,0.00005550,0.00007130,-0.00003758,0.00002686,-0. 00001479,0.00003493,0.00076032,-0.00041206,0.00027356,0.00025848,-0.00 044313,-0.00050987,-0.00872191,-0.00710672,-0.00348016,-0.00005218,0.0 0006989,0.00013979,0.00010526,0.00006160,0.00072141,-0.10467447,-0.003 56730,-0.21818505,0.12604332,0.00383369,0.25860163,-0.00001155,-0.0000 7869,0.00001904,0.00003778,0.00006691,0.00000333,0.00000353,-0.0000593 5,0.00000915,-0.00023679,0.00008661,-0.00017165,0.00010002,0.00002638, 0.00003341,0.00049307,0.00085089,0.00062495,0.00004300,-0.00008196,-0. 00013353,-0.00115628,-0.00016782,0.00092728,0.00002013,0.00001218,-0.0 0015988,-0.01898961,-0.01378036,0.01487163,0.00002839,-0.00060094,0.00 001885,-0.00068335,-0.00093777,-0.00022163,-0.14410347,0.00078143,0.11 646653,0.00734841,-0.00023805,-0.00409460,0.17763543,0.00017976,0.0002 1659,0.00003359,-0.00044751,0.00054254,-0.00016318,-0.00000194,-0.0002 3832,0.00001688,0.00008616,-0.00031932,0.00016492,0.00005100,0.0000675 0,-0.00001357,-0.00060632,-0.00096168,-0.00083580,-0.00001073,0.000030 37,0.00013404,0.00240365,-0.00020042,-0.00173651,0.00006903,-0.0000002 8,0.00027031,-0.02271045,-0.00744001,0.01512470,-0.00157240,-0.0009384 0,0.00014237,-0.00073409,-0.00147681,-0.00017274,0.00336000,-0.0360085 9,-0.00322489,0.00002048,0.00465126,-0.00050814,-0.00128588,0.05250607 ,-0.00001703,-0.00008490,0.00002052,0.00025105,-0.00024009,-0.00006551 ,0.00000435,0.00008363,0.00001975,0.00000794,0.00009079,-0.00005776,-0 .00003078,-0.00002182,0.00000774,0.00013387,0.00009818,0.00005423,-0.0 0000059,-0.00003163,-0.00002246,-0.00033563,-0.00005050,0.00036752,-0. 00002876,0.00003127,-0.00001461,0.00617269,0.00427076,0.00120267,-0.00 031601,-0.00027362,0.00085011,-0.00010644,-0.00026933,0.00010623,0.116 27635,-0.00020679,-0.16566337,0.01288744,-0.00095037,-0.03206825,-0.14 170574,0.00349056,0.19397695,0.00010904,0.00044015,-0.00016958,-0.0057 3643,0.00808660,0.00478767,-0.00063250,-0.00238828,0.00026587,-0.00183 363,-0.00116983,-0.00008170,0.00082417,0.00045139,0.00015705,-0.003415 19,0.00034722,0.00719898,0.00012043,-0.00043720,-0.00074931,-0.0075043 7,-0.00596022,0.00158709,0.00225873,-0.00005781,-0.00047314,0.01366257 ,-0.00624646,0.00354974,-0.00166436,-0.00144380,-0.00009621,-0.0008174 1,-0.00113666,-0.00012859,-0.12955633,0.09751042,-0.01253971,-0.015107 76,0.01759518,-0.01014679,-0.02139468,0.02285428,0.00769962,0.68064284 ,0.00074142,0.00083906,0.00046284,0.00064694,-0.00003814,-0.00328176,0 .00049811,-0.00069516,-0.00027044,0.00056062,-0.00126549,0.00094847,-0 .00042879,0.00013124,-0.00022804,-0.00635456,-0.00915852,-0.00061432,- 0.00066460,0.00011120,0.00113262,0.00596011,-0.00690694,-0.00759299,-0 .00085803,0.00120127,0.00202269,0.00492838,-0.05144353,0.00117033,-0.0 0064584,-0.00094533,0.00017309,-0.00092331,-0.00127663,-0.00037496,0.1 0267356,-0.22837600,0.01901363,0.01193006,-0.00512868,0.00750924,0.015 86916,-0.00767645,-0.00612284,0.01254450,0.64126682,-0.00367508,-0.004 36503,0.00222944,0.01295283,-0.00417337,-0.01215982,-0.00035082,-0.000 74158,0.00157334,-0.01083071,0.00479921,-0.01220659,0.00330578,0.00095 624,0.00212432,0.03928744,0.08829164,0.06636529,0.00290603,-0.00489224 ,-0.01245036,-0.09242886,-0.06504423,0.07911300,0.00595169,0.00067518, -0.03178584,-0.00195097,0.00312360,0.01222595,-0.00140982,0.00028442,- 0.00021417,0.00060785,-0.00028442,-0.00007210,-0.02502680,0.02219119,- 0.05005328,-0.01831992,0.02046226,-0.00539330,0.01312936,-0.01234147,0 .00170708,0.28512453,0.03535193,0.21580174,0.00012897,0.00007192,0.000 11693,-0.00047710,-0.00067893,0.00011889,0.00041700,0.00001105,-0.0003 2566,-0.00057282,-0.00003089,-0.00025183,0.00019681,0.00010437,0.00003 961,0.00066208,0.00134573,0.00151751,0.00003016,-0.00016518,-0.0001686 7,-0.00502976,-0.00446560,0.00436991,0.00008079,-0.00015410,0.00013644 ,-0.00189592,0.00143246,-0.00046254,0.00026525,0.00037394,-0.00004274, 0.00012583,0.00012537,0.00007170,0.00708024,0.01241384,0.00068782,0.00 012361,0.00032367,-0.00005502,-0.00001012,0.00011782,-0.00001844,-0.09 748012,-0.11060806,-0.03041360,0.11612457,-0.00004298,-0.00032852,-0.0 0000191,-0.00010831,0.00201060,-0.00011704,-0.00052764,-0.00107958,0.0 0031856,-0.00040932,0.00019707,-0.00006098,0.00022070,0.00000787,0.000 01923,0.00024653,0.00105902,0.00081295,0.00008562,-0.00010496,-0.00012 966,-0.00232403,-0.00248373,0.00269775,0.00005092,-0.00014338,0.000492 57,0.00198172,-0.00156664,0.00046736,-0.00027267,-0.00020562,-0.000037 46,-0.00017793,-0.00027157,-0.00006952,-0.00443102,-0.03324579,-0.0034 0231,0.00009065,-0.00049197,0.00030541,0.00019524,-0.00046130,-0.00010 253,-0.11198854,-0.23819498,-0.05001181,0.12305727,0.27585428,-0.00004 763,0.00007429,-0.00010174,-0.00005489,0.00154087,0.00004687,-0.000561 27,-0.00042686,0.00008022,0.00054145,-0.00017120,0.00036770,-0.0000392 4,-0.00005434,-0.00002127,-0.00101312,-0.00189260,-0.00242134,-0.00004 011,0.00024884,0.00030297,0.00798574,0.00579739,-0.00537977,0.00045713 ,0.00061915,-0.00053047,0.00090832,0.00083348,0.00070650,-0.00014439,- 0.00031687,0.00003289,0.00007997,0.00010311,-0.00000540,0.00039496,-0. 00043003,0.00519499,0.00006641,0.00032431,-0.00003917,0.00008020,-0.00 003264,-0.00001440,-0.02738798,-0.04508103,-0.04345273,0.04036754,0.05 377877,0.04849198,0.00016768,0.00056058,-0.00056718,-0.00058878,0.0004 0237,-0.00015969,0.00019816,-0.00049355,0.00011003,-0.00507021,0.00143 800,0.00552248,-0.00003108,0.00071799,0.00032335,-0.00848569,-0.000761 58,0.00220129,0.00160511,-0.00074661,-0.00007705,-0.00201920,-0.003068 51,-0.00097102,0.00021158,-0.00039162,-0.00060885,-0.28220131,0.035761 12,-0.03340678,-0.02566093,0.01430879,0.00838549,-0.01538156,0.0112850 2,-0.01059361,-0.03993434,-0.01857962,-0.00452674,-0.00048814,-0.00075 226,0.00019918,-0.00022736,-0.00008950,-0.00020586,-0.00703614,-0.0035 8685,-0.00727092,-0.00010724,0.00051909,0.00017747,0.62691239,0.000296 03,0.00020450,-0.00019881,-0.00009317,-0.00276323,0.00056673,0.0001625 6,0.00105303,-0.00014246,0.00801878,-0.00050956,-0.00151753,-0.0021228 6,-0.00135181,-0.00053696,-0.00736010,-0.01697789,-0.00778911,-0.00062 606,0.00203142,0.00272831,0.00596988,0.00122124,-0.01205114,-0.0008661 9,-0.00034299,0.00130637,0.03199280,-0.07350773,0.00369121,0.02039156, -0.00392731,-0.00389598,0.01842426,-0.00409684,0.00756567,-0.02906344, 0.00318788,-0.00633663,-0.00102821,-0.00161953,0.00006374,-0.00075275, -0.00240177,-0.00022867,0.00239811,-0.00924421,0.01465269,-0.00032324, 0.00009228,0.00074044,0.00055653,0.73010660,0.00242527,0.00496732,0.00 280416,-0.00810189,0.00894695,-0.01195951,0.00035839,-0.00355254,0.001 82894,0.01025087,-0.00906350,-0.01234220,0.00024397,0.00039106,0.00163 173,0.01625968,0.10192864,0.09019555,0.00377314,-0.00264176,-0.0319793 4,-0.06878943,-0.07761500,0.05457929,0.00635940,0.00038492,-0.01208276 ,-0.04176725,0.01412678,-0.05231476,0.01686514,-0.00677283,0.00222409, -0.02514816,0.00945841,-0.00615335,-0.00950335,-0.00142898,0.01119722, 0.00038748,-0.00063112,-0.00006521,-0.00090408,0.00097352,-0.00018779, -0.01097530,0.00842300,-0.09320134,-0.00112536,-0.00124726,0.00126176, 0.10842630,-0.22818064,0.18061727,-0.00026120,-0.00021930,0.00001892,0 .00021410,-0.00002195,-0.00005763,-0.00008298,0.00009439,0.00000344,0. 00196489,0.00094036,0.00035962,-0.00062621,-0.00098681,-0.00055842,-0. 00023959,0.00034750,-0.00035880,-0.00002292,0.00005906,-0.00036103,0.0 0032253,0.00002644,0.00003935,-0.00004043,0.00004952,0.00003423,-0.029 71693,-0.02062210,-0.00064048,-0.00051047,-0.00002476,0.00005474,-0.00 050750,-0.00016118,-0.00034575,-0.00280846,0.00168399,-0.00067782,-0.0 0018899,-0.00031587,0.00005285,-0.00017990,-0.00047571,-0.00003969,-0. 00001233,0.00052883,0.00065997,-0.00006854,-0.00011401,-0.00000809,-0. 13645787,-0.13205325,0.01564899,0.16236609,-0.00008601,0.00007377,-0.0 0009552,0.00027421,-0.00058738,0.00018374,-0.00001840,0.00028182,-0.00 001699,0.00049100,-0.00030710,-0.00006432,-0.00047603,-0.00008737,0.00 012705,-0.00193153,-0.00574040,-0.00524366,-0.00016686,0.00009358,-0.0 0027498,0.00119109,0.00127891,-0.00130290,-0.00018880,-0.00003083,0.00 016421,-0.00367236,0.00354488,0.00034882,-0.00010568,0.00003329,0.0000 5589,0.00005964,0.00019882,-0.00004609,0.00103265,-0.00049870,0.000189 73,-0.00000356,0.00005731,-0.00003253,0.00015860,0.00019667,0.00007878 ,-0.00030902,-0.00009168,0.00138821,0.00018312,-0.00001769,-0.00030587 ,-0.13066620,-0.20832024,0.02462947,0.14698122,0.24077631,-0.00010577, 0.00001648,-0.00011313,0.00039322,-0.00051969,0.00036443,0.00002853,0. 00009170,-0.00001522,-0.00127478,-0.00053721,-0.00007688,0.00007751,0. 00060905,0.00013122,-0.00195276,-0.00966753,-0.00691257,-0.00036806,-0 .00060641,-0.00066462,0.00160659,0.00203288,-0.00230289,-0.00028328,-0 .00009051,0.00029964,-0.00191512,-0.00160506,0.00520224,0.00002347,-0. 00005757,-0.00000686,-0.00029316,-0.00017799,-0.00009893,-0.00051545,- 0.00117803,0.00055081,-0.00007366,-0.00012817,-0.00001949,0.00023429,0 .00024572,0.00007554,-0.00071537,-0.00055211,0.00135196,0.00031670,0.0 0016138,-0.00043177,0.01247713,0.01979794,-0.03434541,-0.01240840,-0.0 3173895,0.03732703,0.00061841,0.00053618,0.00071951,-0.00071575,0.0003 5269,-0.00137474,0.00014002,-0.00008906,0.00026872,-0.00006449,-0.0003 6195,-0.00120788,-0.00020873,-0.00005228,0.00067120,0.00340959,0.00980 403,0.00897304,0.00001990,-0.00024659,-0.00124807,-0.00963653,-0.00882 516,0.00953121,0.00082958,0.00010710,-0.00202784,-0.02648818,0.0344419 6,-0.02153841,-0.00142316,0.00002001,-0.00067068,-0.00334985,0.0004885 9,-0.00024949,-0.00248744,-0.00087952,0.00178200,0.00024358,-0.0002612 4,0.00006554,-0.00012837,0.00038443,0.00006504,-0.05317323,-0.04000102 ,-0.04487014,-0.00055160,0.00020842,-0.00456272,-0.11382457,0.10845298 ,-0.08821838,0.00634984,-0.01208536,0.00857981,0.63242557,0.00009703,0 .00099921,0.00188197,-0.00149311,0.00633317,-0.00995149,-0.00022352,-0 .00335359,0.00144190,-0.00494025,-0.00307575,-0.00907802,0.00309712,0. 00226482,0.00210095,0.02214441,0.08259090,0.08449285,0.00245516,-0.003 89206,-0.01302910,-0.06643274,-0.06036804,0.05820516,0.00534400,0.0003 7134,-0.01177275,0.02176732,-0.00657854,0.02581416,-0.00253520,0.00062 498,0.00046150,0.00123605,0.00077820,-0.00004661,-0.00362723,-0.002494 00,0.00968557,0.00029696,-0.00078743,-0.00001020,-0.00107402,0.0016425 5,0.00017902,-0.05430037,0.00088342,-0.12348140,-0.00146542,-0.0006819 0,0.00329432,0.08366513,-0.31659395,0.05944858,0.00322286,-0.02849774, 0.02122097,0.08914976,0.69666393,0.00027445,0.00022625,-0.00157009,-0. 00056988,-0.00115850,0.00224278,0.00016735,0.00059331,-0.00045595,0.00 284316,-0.00141422,0.00316756,-0.00009006,0.00019625,-0.00110182,-0.00 795388,-0.02815554,-0.04362284,-0.00075367,0.00118341,0.00390331,0.017 87037,0.01747164,-0.02287250,-0.00111861,-0.00015004,0.00312000,-0.015 98784,0.01091293,-0.00838033,0.00117263,-0.00021569,-0.00021578,-0.000 93098,0.00054962,0.00004737,0.00161454,0.00175760,-0.00500011,-0.00009 316,0.00034650,0.00000293,0.00037112,-0.00088890,0.00005968,-0.0211347 3,-0.02362719,0.02494929,-0.00353713,0.00051391,0.00170966,-0.06864058 ,0.18578766,-0.13739794,0.00006551,0.00974242,-0.00062689,0.24481367,- 0.14495355,0.35662276,-0.00068374,-0.00034817,-0.00022430,0.00117276,- 0.00033593,0.00008616,-0.00021937,0.00011248,-0.00003246,0.00126137,0. 00043672,0.00009061,-0.00078468,-0.00026018,-0.00038210,0.00017386,0.0 0139530,0.00127108,0.00002192,-0.00001109,-0.00029613,-0.00121115,-0.0 0040784,0.00119643,-0.00007819,0.00001213,-0.00016464,0.00032419,-0.00 080145,-0.00236153,0.00045272,-0.00004421,0.00013921,-0.00026827,0.000 10832,-0.00004245,-0.00002828,0.00018592,0.00038329,-0.00000327,-0.000 05743,-0.00000332,-0.00003562,0.00000100,-0.00001048,0.00022691,-0.001 98676,-0.00324728,-0.00029470,0.00002524,-0.00012437,-0.01158740,0.008 83448,-0.01445852,0.00018979,0.00047702,0.00067507,-0.25741286,-0.0005 9351,-0.10885080,0.28981511,0.00012776,-0.00009736,0.00025608,-0.00039 532,-0.00012589,-0.00004736,0.00009929,0.00008155,0.00001578,0.0002537 0,0.00050659,-0.00002537,-0.00016091,-0.00024770,-0.00011924,-0.000359 12,-0.00134528,-0.00099607,-0.00001251,0.00005126,0.00019223,0.0010513 9,0.00071366,-0.00080845,-0.00006378,-0.00003472,0.00018225,0.00019578 ,-0.00128545,0.00292510,-0.00020897,0.00006089,0.00000025,0.00066429,- 0.00015161,0.00003682,0.00002857,-0.00021823,-0.00019609,-0.00000467,0 .00003379,-0.00000381,0.00003557,-0.00003748,0.00002305,-0.00185660,-0 .00260706,0.00250270,-0.00026593,0.00011727,-0.00065644,0.02347922,-0. 00529713,0.01711461,0.00050558,-0.00047250,-0.00028443,0.00248474,-0.0 3490491,0.00084469,0.00292369,0.05096972,0.00013809,0.00013067,0.00016 538,-0.00004667,-0.00097223,0.00014408,0.00005212,0.00051435,-0.000037 28,0.00013470,0.00006084,-0.00011172,-0.00020980,-0.00008785,0.0001518 0,-0.00069232,-0.00325670,-0.00307292,-0.00012089,0.00015574,0.0004919 5,0.00235302,0.00226466,-0.00174130,-0.00028611,-0.00002222,0.00040804 ,0.00012096,0.00276138,0.00233796,-0.00063064,0.00008121,-0.00013675,- 0.00001712,-0.00001460,0.00007876,0.00024791,-0.00028798,-0.00055065,- 0.00000488,0.00009564,0.00000508,0.00005850,-0.00001209,0.00003793,-0. 00151893,0.00118129,0.00667231,0.00023498,-0.00003524,-0.00016865,-0.0 2024429,0.00748043,-0.00219828,0.00032146,-0.00024099,-0.00138598,-0.1 0809231,0.00588802,-0.09992298,0.13677705,-0.00925196,0.09776287,0.000 78642,0.00027277,-0.00126800,-0.00123370,-0.00573553,0.00705531,0.0008 4423,0.00363530,-0.00120290,0.00502220,0.00041891,0.00878490,-0.002556 51,-0.00130395,-0.00146354,-0.02076742,-0.06647085,-0.05565378,-0.0021 3142,0.00330336,0.00998366,0.06057014,0.05101469,-0.06289828,-0.004642 40,-0.00037559,0.01090403,-0.00029193,-0.00201715,-0.00807565,0.001553 73,-0.00030146,-0.00007347,-0.00061171,-0.00008645,-0.00000936,-0.0276 1588,0.02233394,-0.03154452,-0.00047533,0.00243494,0.00013564,0.001213 79,-0.00124250,-0.00072893,-0.33646329,-0.01236236,-0.10370374,-0.0179 6524,-0.00634329,-0.01765273,0.02038393,-0.02926402,0.09221855,0.00022 009,-0.00102425,-0.00506409,-0.18014979,-0.07831718,-0.04385356,-0.020 80385,-0.02822623,-0.00938231,0.59152906,0.00065194,0.00105055,-0.0011 3004,-0.00109690,-0.00268471,0.00413152,0.00046090,0.00141312,-0.00119 529,0.00271416,-0.00056673,0.00514059,-0.00121518,-0.00041677,-0.00089 298,-0.01246588,-0.03996304,-0.03437236,-0.00128541,0.00205253,0.00639 404,0.03353509,0.02924364,-0.03320455,-0.00224880,-0.00036587,0.005819 25,0.00025166,-0.00343380,-0.00534877,0.00105557,-0.00008690,-0.000079 53,-0.00060570,0.00010094,-0.00008418,0.03350954,-0.00462228,0.0118457 4,0.00179269,-0.00212737,0.00015281,0.00108521,-0.00194782,0.00033526, 0.01813153,-0.08056754,0.06366773,-0.02146860,-0.00055366,-0.01765987, -0.01124408,-0.08911590,0.07929015,0.00037598,-0.00155190,0.00259446,- 0.18489177,-0.29768721,-0.04099108,-0.00952454,-0.00540067,-0.00601239 ,0.07038446,0.73553666,0.00010751,-0.00008212,-0.00179092,0.00208261,- 0.00293992,0.00393936,-0.00005579,0.00045902,-0.00129872,0.00125453,0. 00074817,0.00339396,-0.00071709,-0.00046540,-0.00069270,-0.00983302,-0 .02901537,-0.03215493,-0.00075468,0.00118959,0.00440306,0.03207648,0.0 2842513,-0.04741234,-0.00211963,-0.00019960,0.00503893,-0.00064682,-0. 00216226,-0.00624618,0.00115563,-0.00001810,0.00010845,-0.00045012,-0. 00004896,-0.00003199,-0.01456365,0.01203002,-0.00922980,-0.00074763,0. 00058005,0.00007710,0.00086174,-0.00122813,-0.00027967,-0.20897233,-0. 00668482,-0.15088174,-0.01197205,-0.00433163,-0.00425031,0.01179579,0. 01648229,0.04138729,-0.00196365,0.00267823,0.00180890,-0.00346478,0.03 160160,-0.07902875,-0.01115972,-0.01116207,0.00192069,0.25338682,-0.12 744634,0.35874641,-0.00008752,0.00042004,-0.00030299,0.00037028,-0.000 13553,0.00007614,-0.00017566,0.00009747,-0.00005587,0.00029824,-0.0007 8560,0.00001511,-0.00001718,0.00019262,-0.00000863,0.00014936,0.001709 85,0.00150334,-0.00000128,-0.00003153,-0.00026241,-0.00173677,-0.00134 070,0.00138920,0.00008625,0.00002890,-0.00031901,-0.00031024,-0.000101 36,0.00034132,-0.00005089,0.00003444,-0.00002767,0.00005580,0.00002068 ,0.00000710,-0.00042035,0.00012759,-0.00380109,-0.00045135,0.00058376, -0.00002849,0.00023377,-0.00035081,0.00004601,-0.01601644,0.02153909,- 0.02042900,-0.00078247,0.00005830,0.00057796,-0.00037660,-0.00194449,- 0.00422754,0.00009682,-0.00011415,0.00055816,0.00557811,-0.01747509,0. 00432194,-0.00022754,-0.00029524,0.00080835,-0.06641352,0.08209870,-0. 03530036,0.08019891,-0.00009366,-0.00065681,0.00002164,0.00004641,0.00 140107,0.00007074,-0.00001488,-0.00090208,0.00029949,-0.00076946,0.000 66028,-0.00005891,0.00022796,-0.00007267,0.00003409,0.00033612,-0.0003 2634,-0.00062429,0.00004280,-0.00011805,0.00003219,0.00044974,0.000175 25,-0.00044143,0.00001190,-0.00000051,0.00015031,0.00006160,0.00005040 ,-0.00021418,-0.00000839,-0.00001755,-0.00000525,-0.00002562,-0.000017 23,0.00000096,-0.00110343,-0.00011288,0.00070531,0.00002582,0.00002941 ,0.00002125,-0.00011079,0.00025543,-0.00009817,0.00693551,-0.00081607, 0.00698994,0.00006571,0.00049294,-0.00032758,-0.00231303,-0.00182630,0 .00105184,0.00017929,-0.00033191,0.00037265,0.00126292,-0.03423636,0.0 1142877,-0.00014115,-0.00030884,-0.00042017,0.07927126,-0.23830575,0.0 9159037,-0.08433662,0.27498446,-0.00008799,-0.00022995,0.00012895,0.00 003136,-0.00001647,-0.00011379,-0.00002523,0.00013624,0.00019684,0.000 81255,0.00043136,0.00023266,-0.00042921,-0.00024481,-0.00008571,-0.000 98100,-0.00283388,-0.00206417,-0.00011659,0.00022115,0.00041516,0.0028 3707,0.00216007,-0.00268755,-0.00021586,0.00000482,0.00047979,0.000386 37,-0.00006352,-0.00053897,0.00002864,-0.00005196,0.00003341,-0.000089 18,-0.00003457,-0.00000293,-0.00275685,-0.00143609,0.00190841,-0.00002 381,0.00005335,0.00008129,-0.00031804,0.00056153,-0.00011187,-0.015281 50,0.01704105,-0.00224368,0.00039514,-0.00002039,-0.00137851,-0.002345 78,0.00001531,0.00649946,0.00016060,-0.00022392,-0.00011111,0.00205597 ,0.00660597,0.00437236,0.00073900,-0.00054225,-0.00085030,-0.03989352, 0.08904562,-0.08752438,0.05511836,-0.11057939,0.08336462||-0.00000487, 0.00001453,-0.00000697,-0.00000898,0.00000551,0.00000505,-0.00000690,- 0.00000910,-0.00000014,-0.00001160,-0.00000225,0.00000206,0.00000148,0 .00000223,0.00000048,0.00000587,-0.00001111,-0.00000166,0.00000088,-0. 00000648,0.00000335,0.00002566,0.00000996,-0.00000359,0.00000378,-0.00 000373,-0.00000546,0.00000422,-0.00001804,0.00000410,-0.00000149,0.000 00269,-0.00000307,0.00000198,0.00000354,-0.00000210,-0.00000224,0.0000 0076,-0.00000968,-0.00000473,0.00000190,0.00000899,0.00000255,0.000000 61,0.00000132,0.00003235,-0.00000510,0.00002775,-0.00000678,0.00000198 ,-0.00000455,-0.00001761,0.00003527,-0.00000983,0.00000729,0.00000080, 0.00000249,-0.00000221,-0.00002278,-0.00000026,0.,-0.00000028,-0.00000 090,-0.00001866,-0.00000143,-0.00000678,0.,0.00000051,-0.00000060|||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 20:17:44 2015.