Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. 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 29-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 C 2.02213 1.31791 0. C 3.54837 1.31791 0. C 2.67786 3.72604 0. C 1.50439 2.75015 0.00078 H 1.64884 0.77121 -0.9032 H 0.86669 2.93237 -0.9015 H 2.29677 4.78029 0.00003 H 3.92944 0.26366 0. C 3.52979 3.48229 1.24265 H 4.38618 4.20371 1.2555 H 2.91583 3.67305 2.15952 C 4.04698 2.04985 1.24298 H 5.16669 2.0419 1.25689 H 3.69566 1.51101 2.15961 C 3.57617 3.46795 -1.88054 C 2.93289 3.7166 -3.2026 C 4.29573 1.5765 -1.9454 O 2.64255 2.47692 -3.76863 O 2.67777 4.75201 -3.74819 C 3.18963 1.48012 -2.96233 H 4.34048 0.59838 -1.48452 O 3.46274 0.38946 -3.37515 H 3.73738 4.52275 -1.70017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4911 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.0247 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0822 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.3934 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.1978 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.5056 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0822 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.3939 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.0686 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 110.8477 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 89.7037 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 125.3897 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 104.523 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.8724 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 105.1309 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 118.08 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8743 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 126.0809 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.1886 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 78.1517 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.3012 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 92.8377 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 149.6471 calculate D2E/DX2 analytically ! ! A37 A(15,16,18) 107.5597 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 129.7811 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 122.6592 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 87.6434 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 110.8774 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 60.5865 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 79.651 calculate D2E/DX2 analytically ! ! A44 A(15,17,21) 147.7136 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 105.0802 calculate D2E/DX2 analytically ! ! A46 A(16,18,20) 108.6306 calculate D2E/DX2 analytically ! ! A47 A(17,20,18) 129.29 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 97.0981 calculate D2E/DX2 analytically ! ! A49 A(18,20,22) 122.7728 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -82.4595 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 38.7577 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.5342 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 58.7535 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.8066 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 75.4936 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -45.7273 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -163.2874 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 68.5967 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,20) -9.3908 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -105.3963 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,15) 179.8069 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,20) 101.8194 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 5.8139 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -65.7782 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,20) -143.7657 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 120.2289 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 179.24 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 67.6146 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) -53.604 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 59.4837 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -58.8097 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 58.7523 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 179.973 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 61.6822 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 179.2441 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -59.5352 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 61.5846 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -64.4982 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 146.4046 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -54.1266 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) 179.7906 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 30.6934 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -177.04 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 56.8772 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,23) -92.22 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.0447 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 120.794 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -120.7038 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -120.7007 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 120.7943 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,18) -105.53 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) 74.47 calculate D2E/DX2 analytically ! ! D64 D(17,15,16,18) 20.9167 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,19) -159.0833 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,18) 177.0759 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -2.9241 calculate D2E/DX2 analytically ! ! D68 D(3,15,17,2) 0.2453 calculate D2E/DX2 analytically ! ! D69 D(3,15,17,20) 111.9662 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,21) 10.0718 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,2) -136.8715 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,20) -25.1506 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) -127.045 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,2) 96.1532 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,20) -152.126 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,21) 105.9797 calculate D2E/DX2 analytically ! ! D77 D(15,16,18,20) -6.41 calculate D2E/DX2 analytically ! ! D78 D(19,16,18,20) 173.59 calculate D2E/DX2 analytically ! ! D79 D(2,17,20,18) 110.9504 calculate D2E/DX2 analytically ! ! D80 D(2,17,20,22) -105.2753 calculate D2E/DX2 analytically ! ! D81 D(15,17,20,18) 27.5186 calculate D2E/DX2 analytically ! ! D82 D(15,17,20,22) 171.2929 calculate D2E/DX2 analytically ! ! D83 D(21,17,20,18) 174.7448 calculate D2E/DX2 analytically ! ! D84 D(21,17,20,22) -41.4809 calculate D2E/DX2 analytically ! ! D85 D(16,18,20,17) -20.5533 calculate D2E/DX2 analytically ! ! D86 D(16,18,20,22) -156.33 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022133 1.317907 0.000000 2 6 0 3.548366 1.317907 0.000000 3 6 0 2.677860 3.726038 0.000000 4 6 0 1.504395 2.750149 0.000781 5 1 0 1.648841 0.771210 -0.903203 6 1 0 0.866688 2.932371 -0.901503 7 1 0 2.296772 4.780293 0.000032 8 1 0 3.929442 0.263656 0.000002 9 6 0 3.529791 3.482294 1.242648 10 1 0 4.386184 4.203707 1.255504 11 1 0 2.915829 3.673054 2.159518 12 6 0 4.046982 2.049852 1.242975 13 1 0 5.166692 2.041901 1.256890 14 1 0 3.695659 1.511014 2.159612 15 6 0 3.576169 3.467948 -1.880540 16 6 0 2.932894 3.716600 -3.202601 17 6 0 4.295725 1.576501 -1.945400 18 8 0 2.642549 2.476916 -3.768629 19 8 0 2.677775 4.752006 -3.748191 20 6 0 3.189630 1.480120 -2.962335 21 1 0 4.340475 0.598381 -1.484518 22 8 0 3.462744 0.389459 -3.375147 23 1 0 3.737383 4.522752 -1.700167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 C 2.915781 2.495815 1.526228 2.486061 3.936067 10 H 3.936098 3.256696 2.173207 3.462928 4.892351 11 H 3.317970 3.257351 2.173236 2.739351 4.405249 12 C 2.486110 1.526220 2.495813 2.915169 3.462959 13 H 3.462974 2.173228 3.257357 3.935968 4.319251 14 H 2.738960 2.173226 3.256712 3.316270 3.757341 15 C 3.251789 2.856550 2.100000 2.889092 3.455745 16 C 4.103641 4.048356 3.212754 3.638172 3.951120 17 C 3.003444 2.100000 3.320027 3.599528 2.956462 18 O 3.991339 4.045537 3.970405 3.946962 3.479591 19 O 5.125606 5.157509 3.886071 4.408973 4.999939 20 C 3.188227 2.988383 3.752531 3.637726 2.667697 21 H 2.845386 1.830013 3.840615 3.857405 2.759111 22 O 3.785366 3.501566 4.810450 4.561237 3.089739 23 H 4.012939 3.632812 2.155901 3.319876 4.367061 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 C 3.462935 2.179273 3.473258 0.000000 10 H 4.319239 2.504856 4.160397 1.119826 0.000000 11 H 3.757318 2.504514 4.161119 1.119817 1.805762 12 C 3.935975 3.473248 2.179287 1.522950 2.180437 13 H 4.893019 4.161120 2.504538 2.180454 2.298391 14 H 4.403834 4.160391 2.504890 2.180431 2.923154 15 C 2.930298 2.625959 3.732120 3.123565 3.321481 16 C 3.190498 3.434087 4.813792 4.491261 4.714237 17 C 3.832285 4.247918 2.375356 3.792408 4.142003 18 O 3.403166 4.430340 4.556006 5.187570 5.591421 19 O 3.833372 3.767644 5.980042 5.219825 5.315661 20 C 3.428137 4.523711 3.286722 4.669721 5.161379 21 H 4.225472 4.885591 1.576321 4.051123 4.528597 22 O 4.396001 5.659572 3.409584 5.558252 6.069939 23 H 3.377582 2.243293 4.589919 3.128227 3.042815 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 C 4.098803 3.462514 3.795634 4.490734 0.000000 16 C 5.362323 4.876719 5.261324 5.848055 1.491133 17 C 4.811445 3.232905 3.351096 4.149156 2.024732 18 O 6.053789 5.222163 5.640601 6.098037 2.327804 19 O 6.010144 5.838502 6.212102 6.814855 2.438040 20 C 5.578289 4.329466 4.693211 5.146976 2.295899 21 H 4.976166 3.103566 3.206509 3.811610 2.995899 22 O 6.458609 4.942195 5.204784 5.652052 3.424005 23 H 4.036596 3.856575 4.116033 4.895937 1.082190 16 17 18 19 20 16 C 0.000000 17 C 2.831587 0.000000 18 O 1.393379 2.620668 0.000000 19 O 1.197839 3.993951 2.275454 0.000000 20 C 2.263954 1.505620 1.393919 3.403646 0.000000 21 H 3.828366 1.082190 3.410134 5.014119 2.070229 22 O 3.373482 2.036444 2.277065 4.448275 1.197726 23 H 1.885309 3.008701 3.108479 2.317267 3.339268 21 22 23 21 H 0.000000 22 O 2.094884 0.000000 23 H 3.976294 4.468232 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 6 0 -1.384394 0.846387 1.362932 2 6 0 -1.472178 1.163152 -0.127485 3 6 0 -1.291976 -1.368025 0.215364 4 6 0 -1.277997 -0.659088 1.566880 5 1 0 -0.492081 1.361131 1.802039 6 1 0 -0.332001 -0.910758 2.110704 7 1 0 -1.213118 -2.476149 0.365451 8 1 0 -1.551070 2.271266 -0.277559 9 6 0 -2.592921 -1.033929 -0.509408 10 1 0 -2.616009 -1.561171 -1.497079 11 1 0 -3.461309 -1.407042 0.091156 12 6 0 -2.700402 0.471556 -0.712730 13 1 0 -2.779105 0.710806 -1.803863 14 1 0 -3.623091 0.865108 -0.214975 15 6 0 0.517083 -0.807649 -0.691985 16 6 0 1.885457 -1.098078 -0.175574 17 6 0 0.438143 1.192087 -0.999171 18 8 0 2.399428 0.088409 0.343646 19 8 0 2.499971 -2.126255 -0.169041 20 6 0 1.510316 1.122580 0.055582 21 1 0 -0.076733 2.126184 -0.816142 22 8 0 1.847194 2.270612 0.000060 23 1 0 0.385001 -1.815457 -1.063487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556504 0.7022980 0.5450706 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 454.8691222106 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) = 0.415390897917 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 1.0090 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=1.33D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.39D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=9.40D-04 Max=1.07D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.18D-04 Max=3.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.46D-05 Max=7.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.60D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.71D-06 Max=5.88D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.30D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=4.26D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 55 RMS=1.05D-07 Max=1.01D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 21 RMS=2.21D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.83D-09 Max=4.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.54929 -1.49200 -1.41607 -1.40186 -1.16412 Alpha occ. eigenvalues -- -1.15108 -1.11915 -1.00027 -0.88705 -0.86434 Alpha occ. eigenvalues -- -0.84932 -0.74267 -0.68834 -0.67551 -0.65643 Alpha occ. eigenvalues -- -0.63715 -0.62775 -0.60666 -0.57196 -0.56551 Alpha occ. eigenvalues -- -0.55327 -0.53601 -0.51038 -0.50333 -0.49968 Alpha occ. eigenvalues -- -0.47493 -0.47165 -0.44498 -0.43993 -0.43459 Alpha occ. eigenvalues -- -0.42869 -0.38164 -0.36314 -0.32815 Alpha virt. eigenvalues -- -0.07823 -0.05104 -0.01623 0.00421 0.02412 Alpha virt. eigenvalues -- 0.04635 0.07293 0.08757 0.10604 0.11036 Alpha virt. eigenvalues -- 0.11170 0.11630 0.12744 0.13001 0.13350 Alpha virt. eigenvalues -- 0.13609 0.13824 0.14259 0.14362 0.14486 Alpha virt. eigenvalues -- 0.15395 0.15931 0.15999 0.16590 0.16852 Alpha virt. eigenvalues -- 0.19320 0.21160 0.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132591 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160591 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.029282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171748 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864652 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915117 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908975 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888285 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137575 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.908762 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892594 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178346 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.685582 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.075896 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.231117 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.237287 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.768921 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.735290 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.300273 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873529 Mulliken charges: 1 1 C -0.132591 2 C -0.160591 3 C -0.029282 4 C -0.171748 5 H 0.135348 6 H 0.136928 7 H 0.114617 8 H 0.084883 9 C -0.155133 10 H 0.091025 11 H 0.111715 12 C -0.137575 13 H 0.091238 14 H 0.107406 15 C -0.178346 16 C 0.314418 17 C -0.075896 18 O -0.231117 19 O -0.237287 20 C 0.231079 21 H 0.264710 22 O -0.300273 23 H 0.126471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002757 2 C -0.075709 3 C 0.085335 4 C -0.034820 9 C 0.047607 12 C 0.061070 15 C -0.051875 16 C 0.314418 17 C 0.188814 18 O -0.231117 19 O -0.237287 20 C 0.231079 22 O -0.300273 APT charges: 1 1 C -0.132591 2 C -0.160591 3 C -0.029282 4 C -0.171748 5 H 0.135348 6 H 0.136928 7 H 0.114617 8 H 0.084883 9 C -0.155133 10 H 0.091025 11 H 0.111715 12 C -0.137575 13 H 0.091238 14 H 0.107406 15 C -0.178346 16 C 0.314418 17 C -0.075896 18 O -0.231117 19 O -0.237287 20 C 0.231079 21 H 0.264710 22 O -0.300273 23 H 0.126471 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002757 2 C -0.075709 3 C 0.085335 4 C -0.034820 9 C 0.047607 12 C 0.061070 15 C -0.051875 16 C 0.314418 17 C 0.188814 18 O -0.231117 19 O -0.237287 20 C 0.231079 22 O -0.300273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9258 Y= -0.7878 Z= -0.6725 Tot= 5.0336 N-N= 4.548691222106D+02 E-N=-8.125165685167D+02 KE=-4.631710347881D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.313 0.018 148.109 -26.311 -15.333 80.803 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045778780 0.136331956 -0.066323518 2 6 -0.077955741 -0.039382131 0.062992198 3 6 -0.075404820 -0.035507247 0.035053326 4 6 0.117141830 -0.075577392 -0.064970098 5 1 -0.013899612 -0.014582389 0.028398678 6 1 -0.019330828 0.001849042 0.028715520 7 1 0.011469936 -0.004844826 -0.015327042 8 1 -0.001307841 0.001456854 0.011321037 9 6 0.011093008 -0.002663139 -0.032433222 10 1 0.000622073 0.000098467 0.000393280 11 1 -0.002830901 0.001209568 -0.002259000 12 6 0.007223590 0.008377868 -0.033470246 13 1 0.000464920 0.000281925 0.000400603 14 1 -0.001397806 -0.002422358 -0.002115828 15 6 0.003222884 -0.006290794 0.061444048 16 6 0.007261504 -0.078433103 0.045797744 17 6 -0.092303821 0.161169073 0.044541021 18 8 -0.008540752 -0.015046313 -0.006940784 19 8 -0.015938992 0.033640162 -0.032269306 20 6 0.049887037 0.046874406 0.015274424 21 1 0.046097940 -0.006182049 0.002087360 22 8 -0.045304250 -0.121120980 -0.101836467 23 1 0.053951863 0.010763396 0.021526270 ------------------------------------------------------------------- Cartesian Forces: Max 0.161169073 RMS 0.048595879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135062730 RMS 0.023886588 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 --- -0.10059 -0.05154 -0.02626 -0.00212 -0.00096 Eigenvalues --- 0.00050 0.00384 0.00684 0.00928 0.01158 Eigenvalues --- 0.01312 0.01658 0.02105 0.02205 0.02671 Eigenvalues --- 0.02868 0.03222 0.03455 0.03553 0.03701 Eigenvalues --- 0.03737 0.03977 0.04170 0.04339 0.04904 Eigenvalues --- 0.05297 0.05559 0.06156 0.06715 0.07202 Eigenvalues --- 0.07363 0.07820 0.09241 0.10091 0.10942 Eigenvalues --- 0.13105 0.13380 0.14267 0.16046 0.19975 Eigenvalues --- 0.21617 0.23522 0.24814 0.25648 0.28661 Eigenvalues --- 0.31521 0.32229 0.32264 0.32349 0.32394 Eigenvalues --- 0.32561 0.33585 0.34098 0.34851 0.36737 Eigenvalues --- 0.37226 0.37787 0.40489 0.45250 0.49451 Eigenvalues --- 0.53313 1.29111 1.37256 Eigenvectors required to have negative eigenvalues: R6 R10 A44 D84 A42 1 -0.57791 -0.50063 0.25096 0.20712 0.19615 D83 R1 R2 R7 A8 1 0.19398 0.17505 -0.17355 0.16944 0.08044 RFO step: Lambda0=1.506687025D-02 Lambda=-1.95567856D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.02890078 RMS(Int)= 0.00162530 Iteration 2 RMS(Cart)= 0.00173298 RMS(Int)= 0.00030576 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00030576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.06235 0.00000 -0.05752 -0.05750 2.82667 R2 2.87795 -0.08400 0.00000 -0.02529 -0.02525 2.85271 R3 2.11616 -0.01115 0.00000 -0.00360 -0.00360 2.11256 R4 2.11840 -0.00181 0.00000 -0.00133 -0.00133 2.11707 R5 2.88414 -0.03132 0.00000 -0.01491 -0.01480 2.86934 R6 3.96842 0.00486 0.00000 0.09071 0.09044 4.05887 R7 2.88416 -0.05472 0.00000 -0.04619 -0.04619 2.83797 R8 2.11842 -0.00846 0.00000 -0.00288 -0.00288 2.11553 R9 2.88415 -0.03178 0.00000 -0.01155 -0.01153 2.87263 R10 3.96842 -0.05040 0.00000 0.01573 0.01592 3.98434 R11 2.11615 -0.01183 0.00000 -0.00388 -0.00388 2.11227 R12 2.11617 0.00054 0.00000 0.00097 0.00097 2.11714 R13 2.11615 -0.00009 0.00000 0.00023 0.00023 2.11637 R14 2.87796 -0.02463 0.00000 -0.00839 -0.00820 2.86976 R15 2.11616 0.00047 0.00000 0.00091 0.00091 2.11707 R16 2.11615 -0.00013 0.00000 0.00067 0.00067 2.11683 R17 2.81783 0.00683 0.00000 0.00709 0.00667 2.82451 R18 3.82619 -0.05834 0.00000 -0.21970 -0.22048 3.60571 R19 2.04504 0.02212 0.00000 0.00581 0.00581 2.05085 R20 2.63310 -0.00009 0.00000 -0.00299 -0.00280 2.63030 R21 2.26359 0.04717 0.00000 0.00997 0.00997 2.27356 R22 2.84521 0.05638 0.00000 0.01481 0.01522 2.86043 R23 2.04504 0.00838 0.00000 -0.00145 -0.00145 2.04360 R24 2.63413 -0.02473 0.00000 -0.00923 -0.00867 2.62546 R25 2.26337 0.13506 0.00000 0.01494 0.01494 2.27831 A1 1.91767 0.00888 0.00000 -0.00162 -0.00140 1.91627 A2 1.91065 0.01558 0.00000 0.02029 0.02028 1.93093 A3 1.92433 0.00307 0.00000 -0.00172 -0.00195 1.92237 A4 1.91765 0.01006 0.00000 0.01722 0.01715 1.93479 A5 1.90361 0.01664 0.00000 0.03202 0.03163 1.93523 A6 1.93466 -0.02005 0.00000 -0.03696 -0.03678 1.89787 A7 1.91767 -0.01254 0.00000 -0.00637 -0.00671 1.91096 A8 1.56562 0.01436 0.00000 0.01193 0.01233 1.57796 A9 2.18846 -0.00686 0.00000 -0.01584 -0.01606 2.17241 A10 1.91767 0.01345 0.00000 0.01474 0.01471 1.93238 A11 1.90355 0.01314 0.00000 0.02172 0.02121 1.92476 A12 1.82427 -0.01670 0.00000 -0.02707 -0.02679 1.79748 A13 1.91763 -0.00292 0.00000 -0.00560 -0.00570 1.91194 A14 1.83488 -0.00223 0.00000 0.00573 0.00564 1.84052 A15 2.06088 -0.00409 0.00000 -0.00896 -0.00869 2.05220 A16 1.91766 0.01381 0.00000 0.00558 0.00571 1.92337 A17 1.92433 0.00077 0.00000 0.00197 0.00178 1.92611 A18 1.91069 0.01508 0.00000 0.01710 0.01691 1.92760 A19 1.91065 0.00065 0.00000 -0.00099 -0.00099 1.90965 A20 1.91069 -0.00042 0.00000 0.00254 0.00253 1.91322 A21 1.91766 -0.00361 0.00000 -0.00492 -0.00489 1.91277 A22 1.87565 -0.00021 0.00000 -0.00060 -0.00060 1.87505 A23 1.92434 0.00690 0.00000 0.00119 0.00126 1.92560 A24 1.92436 -0.00322 0.00000 0.00291 0.00281 1.92717 A25 1.91767 -0.00235 0.00000 -0.00703 -0.00691 1.91076 A26 1.91068 0.00308 0.00000 0.00474 0.00469 1.91538 A27 1.91069 -0.00343 0.00000 -0.00291 -0.00293 1.90776 A28 1.92436 0.00566 0.00000 -0.00042 -0.00042 1.92394 A29 1.92433 -0.00291 0.00000 0.00645 0.00637 1.93071 A30 1.87561 -0.00002 0.00000 -0.00065 -0.00064 1.87497 A31 2.20053 -0.00502 0.00000 -0.04645 -0.04649 2.15403 A32 1.87079 0.01149 0.00000 0.03780 0.03840 1.90920 A33 1.36400 -0.00151 0.00000 -0.00820 -0.00745 1.35655 A34 1.85531 -0.01721 0.00000 0.00754 0.00734 1.86265 A35 1.62032 0.02376 0.00000 0.01148 0.01156 1.63188 A36 2.61183 -0.01249 0.00000 -0.03329 -0.03318 2.57865 A37 1.87727 0.02747 0.00000 0.01716 0.01644 1.89371 A38 2.26511 0.00234 0.00000 0.00056 0.00091 2.26602 A39 2.14081 -0.02981 0.00000 -0.01773 -0.01739 2.12341 A40 1.52967 -0.00875 0.00000 0.00540 0.00471 1.53438 A41 1.93518 0.00653 0.00000 0.00750 0.00707 1.94224 A42 1.05743 0.02068 0.00000 -0.03553 -0.03514 1.02229 A43 1.39017 0.03168 0.00000 0.05870 0.05906 1.44923 A44 2.57809 0.01363 0.00000 -0.02736 -0.02786 2.55023 A45 1.83399 -0.01808 0.00000 -0.03046 -0.02943 1.80456 A46 1.89596 -0.00256 0.00000 -0.02228 -0.02201 1.87395 A47 2.25654 -0.03280 0.00000 -0.04474 -0.04475 2.21179 A48 1.69468 0.12082 0.00000 0.07259 0.07263 1.76731 A49 2.14279 -0.07141 0.00000 -0.01427 -0.01398 2.12881 D1 3.14105 -0.01069 0.00000 0.01293 0.01331 -3.12883 D2 1.03806 -0.01184 0.00000 -0.00977 -0.01011 1.02795 D3 -1.43919 0.00181 0.00000 0.01872 0.01893 -1.42026 D4 -1.02650 0.00864 0.00000 0.02270 0.02308 -1.00342 D5 -3.12949 0.00750 0.00000 0.00000 -0.00034 -3.12983 D6 0.67645 0.02114 0.00000 0.02849 0.02870 0.70515 D7 0.00091 -0.00099 0.00000 0.00030 0.00041 0.00132 D8 2.10837 0.02715 0.00000 0.02643 0.02649 2.13486 D9 -2.10650 -0.02805 0.00000 -0.02278 -0.02269 -2.12919 D10 0.00096 0.00010 0.00000 0.00334 0.00338 0.00435 D11 -1.03907 0.02094 0.00000 0.01810 0.01831 -1.02076 D12 3.12841 0.01345 0.00000 0.02005 0.02022 -3.13455 D13 1.07660 0.01367 0.00000 0.01978 0.01998 1.09658 D14 3.14114 0.00592 0.00000 -0.01908 -0.01902 3.12213 D15 1.02544 -0.00157 0.00000 -0.01713 -0.01710 1.00834 D16 -1.02637 -0.00135 0.00000 -0.01740 -0.01735 -1.04372 D17 1.31761 0.00077 0.00000 -0.02107 -0.02121 1.29640 D18 -0.79809 -0.00672 0.00000 -0.01911 -0.01930 -0.81739 D19 -2.84990 -0.00650 0.00000 -0.01938 -0.01954 -2.86945 D20 1.19724 -0.00355 0.00000 0.00085 0.00151 1.19875 D21 -0.16390 -0.03339 0.00000 -0.06362 -0.06322 -0.22712 D22 -1.83951 -0.01508 0.00000 -0.01181 -0.01174 -1.85125 D23 3.13822 0.01029 0.00000 0.01903 0.01937 -3.12559 D24 1.77708 -0.01954 0.00000 -0.04544 -0.04536 1.73173 D25 0.10147 -0.00124 0.00000 0.00637 0.00612 0.10759 D26 -1.14805 0.00340 0.00000 0.01522 0.01529 -1.13275 D27 -2.50918 -0.02644 0.00000 -0.04925 -0.04944 -2.55862 D28 2.09839 -0.00813 0.00000 0.00256 0.00204 2.10043 D29 3.14108 0.00047 0.00000 -0.00424 -0.00433 3.13675 D30 1.02541 -0.01882 0.00000 -0.02110 -0.02132 1.00409 D31 -1.03919 0.01333 0.00000 0.01147 0.01168 -1.02751 D32 3.12833 -0.00596 0.00000 -0.00539 -0.00531 3.12302 D33 1.18010 0.00557 0.00000 -0.00367 -0.00351 1.17659 D34 -0.93557 -0.01372 0.00000 -0.02054 -0.02050 -0.95607 D35 -3.12936 -0.01516 0.00000 -0.01518 -0.01518 3.13865 D36 -1.07751 -0.01528 0.00000 -0.01501 -0.01501 -1.09252 D37 1.03819 -0.02182 0.00000 -0.01291 -0.01303 1.02516 D38 -1.02642 0.00775 0.00000 0.01301 0.01292 -1.01350 D39 1.02542 0.00763 0.00000 0.01319 0.01309 1.03851 D40 3.14112 0.00109 0.00000 0.01529 0.01507 -3.12699 D41 1.07656 -0.00069 0.00000 0.00952 0.00952 1.08607 D42 3.12840 -0.00082 0.00000 0.00970 0.00969 3.13809 D43 -1.03909 -0.00735 0.00000 0.01180 0.01167 -1.02742 D44 1.07485 -0.00516 0.00000 0.01839 0.01780 1.09265 D45 -1.12571 0.01294 0.00000 0.00663 0.00700 -1.11870 D46 2.55524 0.02522 0.00000 0.03963 0.03944 2.59468 D47 -0.94469 -0.01216 0.00000 0.01103 0.01047 -0.93422 D48 3.13794 0.00595 0.00000 -0.00074 -0.00033 3.13761 D49 0.53570 0.01822 0.00000 0.03227 0.03211 0.56781 D50 -3.08993 -0.00377 0.00000 0.01972 0.01917 -3.07076 D51 0.99269 0.01433 0.00000 0.00796 0.00838 1.00107 D52 -1.60954 0.02661 0.00000 0.04097 0.04081 -1.56873 D53 0.00078 -0.00303 0.00000 -0.00924 -0.00920 -0.00842 D54 2.10825 0.00292 0.00000 -0.00815 -0.00808 2.10017 D55 -2.10668 0.00460 0.00000 -0.00522 -0.00517 -2.11184 D56 -2.10662 -0.00593 0.00000 -0.00560 -0.00563 -2.11226 D57 0.00085 0.00002 0.00000 -0.00451 -0.00451 -0.00366 D58 2.06910 0.00170 0.00000 -0.00158 -0.00159 2.06751 D59 2.10826 -0.00795 0.00000 -0.00740 -0.00743 2.10083 D60 -2.06745 -0.00200 0.00000 -0.00631 -0.00631 -2.07376 D61 0.00080 -0.00031 0.00000 -0.00337 -0.00339 -0.00259 D62 -1.84185 0.00684 0.00000 -0.03350 -0.03365 -1.87549 D63 1.29975 0.00665 0.00000 -0.02300 -0.02324 1.27651 D64 0.36507 0.00060 0.00000 -0.00905 -0.00926 0.35581 D65 -2.77653 0.00041 0.00000 0.00145 0.00115 -2.77538 D66 3.09056 -0.00933 0.00000 -0.03696 -0.03713 3.05343 D67 -0.05103 -0.00952 0.00000 -0.02646 -0.02672 -0.07776 D68 0.00428 -0.00605 0.00000 -0.00707 -0.00725 -0.00297 D69 1.95418 -0.00122 0.00000 -0.00742 -0.00696 1.94722 D70 0.17579 -0.01927 0.00000 -0.03889 -0.03830 0.13749 D71 -2.38886 0.00493 0.00000 0.01845 0.01796 -2.37089 D72 -0.43896 0.00976 0.00000 0.01810 0.01826 -0.42070 D73 -2.21735 -0.00830 0.00000 -0.01337 -0.01308 -2.23043 D74 1.67819 0.00488 0.00000 0.02607 0.02541 1.70360 D75 -2.65510 0.00972 0.00000 0.02572 0.02570 -2.62940 D76 1.84969 -0.00834 0.00000 -0.00575 -0.00564 1.84405 D77 -0.11188 -0.00195 0.00000 0.00903 0.00793 -0.10395 D78 3.02972 -0.00178 0.00000 -0.00056 -0.00146 3.02825 D79 1.93645 -0.01563 0.00000 -0.00407 -0.00402 1.93243 D80 -1.83740 -0.00366 0.00000 0.02294 0.02259 -1.81481 D81 0.48029 -0.01740 0.00000 -0.03204 -0.03159 0.44870 D82 2.98963 -0.00543 0.00000 -0.00503 -0.00499 2.98464 D83 3.04987 0.00207 0.00000 -0.05037 -0.05011 2.99977 D84 -0.72398 0.01404 0.00000 -0.02335 -0.02350 -0.74748 D85 -0.35872 0.02634 0.00000 0.04445 0.04394 -0.31478 D86 -2.72847 -0.04895 0.00000 -0.00918 -0.00950 -2.73797 Item Value Threshold Converged? Maximum Force 0.135063 0.000450 NO RMS Force 0.023887 0.000300 NO Maximum Displacement 0.127800 0.001800 NO RMS Displacement 0.029920 0.001200 NO Predicted change in Energy=-5.955280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037069 1.328915 -0.014940 2 6 0 3.532299 1.327254 0.026618 3 6 0 2.678729 3.713830 0.004916 4 6 0 1.527575 2.749877 -0.026786 5 1 0 1.667394 0.779857 -0.915838 6 1 0 0.893788 2.928207 -0.930064 7 1 0 2.310543 4.770956 -0.008682 8 1 0 3.930245 0.280015 0.022606 9 6 0 3.523204 3.485359 1.248079 10 1 0 4.378390 4.209076 1.255544 11 1 0 2.907743 3.683814 2.162454 12 6 0 4.040305 2.057527 1.257121 13 1 0 5.160561 2.051197 1.265365 14 1 0 3.694985 1.518690 2.176472 15 6 0 3.598621 3.415155 -1.868594 16 6 0 2.919004 3.686380 -3.171891 17 6 0 4.278289 1.634802 -1.963914 18 8 0 2.614378 2.468512 -3.773034 19 8 0 2.649763 4.734768 -3.697137 20 6 0 3.181429 1.467922 -2.993600 21 1 0 4.324727 0.664870 -1.487938 22 8 0 3.443726 0.380270 -3.442776 23 1 0 3.798212 4.464788 -1.678257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495808 0.000000 3 C 2.469806 2.534718 0.000000 4 C 1.509589 2.458786 1.501788 0.000000 5 H 1.117918 2.160031 3.237095 2.165858 0.000000 6 H 2.168474 3.231104 2.162732 1.117765 2.283436 7 H 3.452893 3.654178 1.119492 2.167516 4.143120 8 H 2.164651 1.120306 3.654817 3.446082 2.500202 9 C 2.907588 2.479812 1.520128 2.479668 3.930179 10 H 3.923166 3.245154 2.167529 3.449750 4.880977 11 H 3.323352 3.241179 2.169866 2.751341 4.409911 12 C 2.482331 1.518389 2.482992 2.905440 3.461921 13 H 3.452111 2.170213 3.242309 3.918724 4.310007 14 H 2.754448 2.164483 3.250703 3.326836 3.770859 15 C 3.197948 2.820561 2.108423 2.850278 3.403260 16 C 4.037547 4.021451 3.185999 3.564379 3.886410 17 C 2.985821 2.147860 3.279823 3.544331 2.940436 18 O 3.969286 4.072150 3.978425 3.910841 3.451363 19 O 5.053098 5.124097 3.840358 4.320946 4.933761 20 C 3.193947 3.043783 3.779935 3.630513 2.661359 21 H 2.800724 1.833187 3.772808 3.782365 2.720650 22 O 3.824744 3.597405 4.856380 4.577735 3.114553 23 H 3.962568 3.580703 2.156444 3.289996 4.324395 6 7 8 9 10 6 H 0.000000 7 H 2.500372 0.000000 8 H 4.140118 4.774197 0.000000 9 C 3.459560 2.168583 3.455676 0.000000 10 H 4.308127 2.487965 4.142280 1.120341 0.000000 11 H 3.767045 2.500472 4.148530 1.119936 1.805877 12 C 3.929687 3.457895 2.166954 1.518612 2.177950 13 H 4.877951 4.140397 2.489018 2.176709 2.295284 14 H 4.414070 4.155576 2.495756 2.181562 2.924607 15 C 2.904149 2.637539 3.676373 3.118376 3.316412 16 C 3.114822 3.398885 4.778153 4.465602 4.690969 17 C 3.767836 4.186933 2.429577 3.783069 4.123325 18 O 3.354732 4.423110 4.574703 5.203030 5.606058 19 O 3.742166 3.704197 5.943142 5.174851 5.271959 20 C 3.409387 4.536321 3.327063 4.709427 5.196331 21 H 4.147923 4.806774 1.607940 4.010410 4.482295 22 O 4.394074 5.688165 3.500804 5.626013 6.132500 23 H 3.369949 2.257073 4.519148 3.098122 3.001530 11 12 13 14 15 11 H 0.000000 12 C 2.178792 0.000000 13 H 2.923251 1.120304 0.000000 14 H 2.303846 1.120177 1.805988 0.000000 15 C 4.098639 3.436327 3.757891 4.468605 0.000000 16 C 5.334358 4.850426 5.233320 5.822887 1.494665 17 C 4.806637 3.257361 3.373430 4.182884 1.908060 18 O 6.065727 5.244487 5.660624 6.120988 2.343450 19 O 5.958680 5.800509 6.175118 6.777531 2.446482 20 C 5.618716 4.376520 4.732436 5.195763 2.287226 21 H 4.944414 3.091236 3.193931 3.814903 2.869878 22 O 6.528345 5.025747 5.282623 5.738909 3.422363 23 H 4.019194 3.803941 4.043060 4.852740 1.085262 16 17 18 19 20 16 C 0.000000 17 C 2.741503 0.000000 18 O 1.391895 2.595494 0.000000 19 O 1.203117 3.907166 2.267802 0.000000 20 C 2.241029 1.513672 1.389333 3.383772 0.000000 21 H 3.733803 1.081424 3.376401 4.924443 2.054030 22 O 3.358434 2.111251 2.271045 4.433590 1.205631 23 H 1.899965 2.884596 3.126447 2.338311 3.330429 21 22 23 21 H 0.000000 22 O 2.162997 0.000000 23 H 3.840940 4.463460 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 6 0 -1.341343 0.868465 1.349417 2 6 0 -1.474513 1.178942 -0.107741 3 6 0 -1.326694 -1.329695 0.223444 4 6 0 -1.254326 -0.625485 1.547913 5 1 0 -0.436899 1.367026 1.777390 6 1 0 -0.308811 -0.892520 2.080915 7 1 0 -1.257848 -2.438660 0.360264 8 1 0 -1.527308 2.285186 -0.276631 9 6 0 -2.625759 -0.984530 -0.486543 10 1 0 -2.663236 -1.514419 -1.472939 11 1 0 -3.494107 -1.345718 0.121546 12 6 0 -2.710657 0.517835 -0.691172 13 1 0 -2.787749 0.756407 -1.783061 14 1 0 -3.623342 0.933061 -0.191782 15 6 0 0.476763 -0.766008 -0.712102 16 6 0 1.827037 -1.116113 -0.175249 17 6 0 0.475107 1.119121 -1.007023 18 8 0 2.407752 0.036631 0.345637 19 8 0 2.399986 -2.173943 -0.160552 20 6 0 1.564437 1.098675 0.043760 21 1 0 -0.032604 2.056116 -0.823310 22 8 0 1.962821 2.235405 -0.008024 23 1 0 0.307118 -1.758474 -1.117101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2751066 0.7024755 0.5469768 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 455.7639742974 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.001281 -0.002822 0.012286 Ang= 1.45 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) = 0.355669431130 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043395034 0.121744143 -0.061774838 2 6 -0.072227130 -0.049280268 0.065161948 3 6 -0.076029862 -0.024717185 0.036257637 4 6 0.106223585 -0.065457761 -0.060264691 5 1 -0.013801748 -0.015394353 0.026149848 6 1 -0.020091588 0.002946792 0.026430765 7 1 0.010783574 -0.003678172 -0.015503821 8 1 0.000152942 0.001446749 0.006894135 9 6 0.012322343 -0.000306896 -0.028202141 10 1 0.000598206 0.000157152 0.000646135 11 1 -0.002690982 0.001179979 -0.001977987 12 6 0.009101108 0.008188442 -0.029806391 13 1 0.000479345 -0.000052971 0.000400734 14 1 -0.001328537 -0.002144736 -0.001649878 15 6 0.016084534 -0.027145222 0.048328819 16 6 0.005170186 -0.061625057 0.037829202 17 6 -0.106515546 0.168051965 0.028227522 18 8 -0.009244515 -0.010514031 -0.005120434 19 8 -0.013868244 0.026163120 -0.024995882 20 6 0.059246499 0.019977302 0.008139612 21 1 0.044366307 -0.003021055 0.004774859 22 8 -0.043505688 -0.091566663 -0.080317354 23 1 0.051380179 0.005048725 0.020372200 ------------------------------------------------------------------- Cartesian Forces: Max 0.168051965 RMS 0.045116196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103064680 RMS 0.020537142 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 --- -0.10444 -0.05798 -0.02419 -0.00197 -0.00089 Eigenvalues --- 0.00050 0.00385 0.00689 0.00929 0.01158 Eigenvalues --- 0.01311 0.01660 0.02121 0.02209 0.02670 Eigenvalues --- 0.02870 0.03218 0.03456 0.03553 0.03699 Eigenvalues --- 0.03736 0.03977 0.04179 0.04352 0.04894 Eigenvalues --- 0.05326 0.05557 0.06154 0.06713 0.07201 Eigenvalues --- 0.07362 0.07816 0.09242 0.10098 0.10960 Eigenvalues --- 0.13096 0.13372 0.14286 0.16056 0.19948 Eigenvalues --- 0.21640 0.23524 0.24814 0.25664 0.28659 Eigenvalues --- 0.31521 0.32229 0.32264 0.32348 0.32394 Eigenvalues --- 0.32561 0.33584 0.34097 0.34866 0.36732 Eigenvalues --- 0.37224 0.37790 0.40474 0.45301 0.49414 Eigenvalues --- 0.53299 1.29109 1.37245 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A42 D84 1 -0.57233 -0.51532 0.24035 0.19630 0.19532 D83 R2 R1 R7 R18 1 0.18785 -0.17921 0.17495 0.17105 0.10906 RFO step: Lambda0=3.289930200D-03 Lambda=-1.86147262D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02960752 RMS(Int)= 0.00288411 Iteration 2 RMS(Cart)= 0.00323971 RMS(Int)= 0.00032159 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00032156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82667 -0.05350 0.00000 -0.04004 -0.04004 2.78663 R2 2.85271 -0.06853 0.00000 -0.03166 -0.03177 2.82094 R3 2.11256 -0.00895 0.00000 -0.00370 -0.00370 2.10886 R4 2.11707 -0.00132 0.00000 0.00019 0.00019 2.11726 R5 2.86934 -0.02579 0.00000 -0.01355 -0.01341 2.85593 R6 4.05887 0.00885 0.00000 0.04453 0.04428 4.10315 R7 2.83797 -0.04703 0.00000 -0.03011 -0.03019 2.80778 R8 2.11553 -0.00683 0.00000 -0.00231 -0.00231 2.11323 R9 2.87263 -0.02563 0.00000 -0.00978 -0.00975 2.86288 R10 3.98434 -0.03905 0.00000 -0.02345 -0.02326 3.96108 R11 2.11227 -0.00950 0.00000 -0.00385 -0.00385 2.10842 R12 2.11714 0.00056 0.00000 0.00099 0.00099 2.11813 R13 2.11637 0.00007 0.00000 0.00024 0.00024 2.11661 R14 2.86976 -0.01983 0.00000 -0.00805 -0.00779 2.86197 R15 2.11707 0.00048 0.00000 0.00088 0.00088 2.11794 R16 2.11683 0.00009 0.00000 0.00066 0.00066 2.11749 R17 2.82451 0.00552 0.00000 0.00569 0.00530 2.82981 R18 3.60571 -0.07033 0.00000 -0.23932 -0.23999 3.36572 R19 2.05085 0.01791 0.00000 0.00555 0.00555 2.05640 R20 2.63030 -0.00076 0.00000 -0.00283 -0.00273 2.62757 R21 2.27356 0.03681 0.00000 0.00818 0.00818 2.28175 R22 2.86043 0.04451 0.00000 0.01762 0.01807 2.87850 R23 2.04360 0.00672 0.00000 0.00021 0.00021 2.04381 R24 2.62546 -0.01973 0.00000 -0.00725 -0.00673 2.61873 R25 2.27831 0.10306 0.00000 0.01053 0.01053 2.28884 A1 1.91627 0.00703 0.00000 -0.00307 -0.00282 1.91345 A2 1.93093 0.01498 0.00000 0.02003 0.02002 1.95094 A3 1.92237 0.00258 0.00000 0.00119 0.00088 1.92325 A4 1.93479 0.00986 0.00000 0.01539 0.01536 1.95016 A5 1.93523 0.01701 0.00000 0.03041 0.03005 1.96528 A6 1.89787 -0.01997 0.00000 -0.03623 -0.03597 1.86190 A7 1.91096 -0.01133 0.00000 -0.00962 -0.00981 1.90115 A8 1.57796 0.01400 0.00000 0.02106 0.02153 1.59949 A9 2.17241 -0.00825 0.00000 -0.01874 -0.01923 2.15318 A10 1.93238 0.01233 0.00000 0.01231 0.01228 1.94466 A11 1.92476 0.01315 0.00000 0.01895 0.01857 1.94333 A12 1.79748 -0.01590 0.00000 -0.02177 -0.02158 1.77589 A13 1.91194 -0.00303 0.00000 -0.00774 -0.00776 1.90418 A14 1.84052 -0.00120 0.00000 0.00868 0.00862 1.84914 A15 2.05220 -0.00509 0.00000 -0.00993 -0.00972 2.04248 A16 1.92337 0.01156 0.00000 0.00491 0.00499 1.92836 A17 1.92611 0.00103 0.00000 0.00492 0.00468 1.93079 A18 1.92760 0.01395 0.00000 0.01585 0.01564 1.94324 A19 1.90965 0.00055 0.00000 -0.00112 -0.00107 1.90858 A20 1.91322 -0.00027 0.00000 0.00238 0.00235 1.91557 A21 1.91277 -0.00328 0.00000 -0.00497 -0.00499 1.90778 A22 1.87505 -0.00028 0.00000 -0.00062 -0.00063 1.87442 A23 1.92560 0.00557 0.00000 0.00073 0.00078 1.92638 A24 1.92717 -0.00222 0.00000 0.00370 0.00365 1.93082 A25 1.91076 -0.00279 0.00000 -0.00796 -0.00787 1.90289 A26 1.91538 0.00313 0.00000 0.00508 0.00500 1.92038 A27 1.90776 -0.00303 0.00000 -0.00275 -0.00271 1.90505 A28 1.92394 0.00453 0.00000 -0.00108 -0.00107 1.92287 A29 1.93071 -0.00161 0.00000 0.00763 0.00757 1.93828 A30 1.87497 -0.00018 0.00000 -0.00072 -0.00071 1.87426 A31 2.15403 -0.00883 0.00000 -0.05856 -0.05851 2.09552 A32 1.90920 0.01314 0.00000 0.03745 0.03806 1.94726 A33 1.35655 -0.00155 0.00000 0.00022 0.00129 1.35784 A34 1.86265 -0.01348 0.00000 0.01404 0.01392 1.87656 A35 1.63188 0.02093 0.00000 0.00887 0.00919 1.64107 A36 2.57865 -0.01305 0.00000 -0.03683 -0.03697 2.54168 A37 1.89371 0.02291 0.00000 0.01316 0.01237 1.90608 A38 2.26602 0.00228 0.00000 0.00102 0.00141 2.26742 A39 2.12341 -0.02520 0.00000 -0.01429 -0.01395 2.10947 A40 1.53438 -0.00572 0.00000 0.01226 0.01185 1.54622 A41 1.94224 0.00517 0.00000 0.00427 0.00349 1.94573 A42 1.02229 0.01541 0.00000 -0.01998 -0.01948 1.00282 A43 1.44923 0.03113 0.00000 0.05984 0.05994 1.50916 A44 2.55023 0.01121 0.00000 -0.00480 -0.00505 2.54518 A45 1.80456 -0.01741 0.00000 -0.03225 -0.03206 1.77250 A46 1.87395 -0.00439 0.00000 -0.02360 -0.02350 1.85045 A47 2.21179 -0.02949 0.00000 -0.04371 -0.04367 2.16812 A48 1.76731 0.10275 0.00000 0.07137 0.07125 1.83856 A49 2.12881 -0.05765 0.00000 -0.01228 -0.01206 2.11675 D1 -3.12883 -0.00743 0.00000 0.01127 0.01167 -3.11715 D2 1.02795 -0.01145 0.00000 -0.00789 -0.00819 1.01976 D3 -1.42026 0.00382 0.00000 0.02574 0.02617 -1.39409 D4 -1.00342 0.01032 0.00000 0.02387 0.02421 -0.97921 D5 -3.12983 0.00631 0.00000 0.00471 0.00435 -3.12548 D6 0.70515 0.02158 0.00000 0.03835 0.03871 0.74386 D7 0.00132 -0.00060 0.00000 0.00092 0.00106 0.00238 D8 2.13486 0.02540 0.00000 0.02747 0.02752 2.16238 D9 -2.12919 -0.02565 0.00000 -0.02288 -0.02276 -2.15195 D10 0.00435 0.00035 0.00000 0.00367 0.00371 0.00805 D11 -1.02076 0.01923 0.00000 0.01586 0.01602 -1.00474 D12 -3.13455 0.01343 0.00000 0.01903 0.01919 -3.11536 D13 1.09658 0.01361 0.00000 0.01856 0.01874 1.11532 D14 3.12213 0.00321 0.00000 -0.01719 -0.01713 3.10500 D15 1.00834 -0.00259 0.00000 -0.01403 -0.01396 0.99438 D16 -1.04372 -0.00241 0.00000 -0.01449 -0.01441 -1.05813 D17 1.29640 -0.00184 0.00000 -0.02728 -0.02745 1.26895 D18 -0.81739 -0.00764 0.00000 -0.02411 -0.02429 -0.84167 D19 -2.86945 -0.00746 0.00000 -0.02458 -0.02473 -2.89418 D20 1.19875 -0.00240 0.00000 0.00346 0.00407 1.20282 D21 -0.22712 -0.03317 0.00000 -0.06550 -0.06490 -0.29202 D22 -1.85125 -0.01429 0.00000 -0.01632 -0.01583 -1.86708 D23 -3.12559 0.01036 0.00000 0.02234 0.02247 -3.10312 D24 1.73173 -0.02041 0.00000 -0.04661 -0.04650 1.68523 D25 0.10759 -0.00154 0.00000 0.00256 0.00257 0.11017 D26 -1.13275 0.00414 0.00000 0.02028 0.02011 -1.11264 D27 -2.55862 -0.02663 0.00000 -0.04868 -0.04886 -2.60748 D28 2.10043 -0.00776 0.00000 0.00050 0.00021 2.10064 D29 3.13675 -0.00031 0.00000 -0.00177 -0.00191 3.13484 D30 1.00409 -0.01871 0.00000 -0.02188 -0.02206 0.98204 D31 -1.02751 0.01285 0.00000 0.00933 0.00941 -1.01810 D32 3.12302 -0.00555 0.00000 -0.01078 -0.01073 3.11229 D33 1.17659 0.00408 0.00000 -0.00571 -0.00568 1.17091 D34 -0.95607 -0.01432 0.00000 -0.02582 -0.02582 -0.98189 D35 3.13865 -0.01427 0.00000 -0.01270 -0.01267 3.12598 D36 -1.09252 -0.01444 0.00000 -0.01272 -0.01269 -1.10521 D37 1.02516 -0.01943 0.00000 -0.00978 -0.00985 1.01530 D38 -1.01350 0.00770 0.00000 0.00991 0.00980 -1.00370 D39 1.03851 0.00753 0.00000 0.00989 0.00978 1.04830 D40 -3.12699 0.00254 0.00000 0.01283 0.01262 -3.11437 D41 1.08607 -0.00002 0.00000 0.00811 0.00816 1.09424 D42 3.13809 -0.00019 0.00000 0.00809 0.00815 -3.13695 D43 -1.02742 -0.00518 0.00000 0.01103 0.01098 -1.01644 D44 1.09265 -0.00305 0.00000 0.01791 0.01732 1.10998 D45 -1.11870 0.01135 0.00000 0.01046 0.01083 -1.10787 D46 2.59468 0.02390 0.00000 0.04438 0.04392 2.63860 D47 -0.93422 -0.00956 0.00000 0.01002 0.00953 -0.92469 D48 3.13761 0.00484 0.00000 0.00257 0.00303 3.14064 D49 0.56781 0.01739 0.00000 0.03648 0.03612 0.60393 D50 -3.07076 -0.00129 0.00000 0.01978 0.01923 -3.05152 D51 1.00107 0.01312 0.00000 0.01233 0.01274 1.01381 D52 -1.56873 0.02566 0.00000 0.04625 0.04583 -1.52290 D53 -0.00842 -0.00305 0.00000 -0.00976 -0.00966 -0.01808 D54 2.10017 0.00191 0.00000 -0.00925 -0.00916 2.09101 D55 -2.11184 0.00353 0.00000 -0.00605 -0.00596 -2.11781 D56 -2.11226 -0.00516 0.00000 -0.00566 -0.00564 -2.11789 D57 -0.00366 -0.00020 0.00000 -0.00514 -0.00514 -0.00880 D58 2.06751 0.00142 0.00000 -0.00194 -0.00194 2.06557 D59 2.10083 -0.00692 0.00000 -0.00766 -0.00764 2.09319 D60 -2.07376 -0.00196 0.00000 -0.00714 -0.00714 -2.08090 D61 -0.00259 -0.00034 0.00000 -0.00394 -0.00395 -0.00654 D62 -1.87549 0.00244 0.00000 -0.03062 -0.03083 -1.90632 D63 1.27651 0.00353 0.00000 -0.01820 -0.01851 1.25800 D64 0.35581 -0.00022 0.00000 -0.01194 -0.01214 0.34367 D65 -2.77538 0.00088 0.00000 0.00049 0.00019 -2.77519 D66 3.05343 -0.01029 0.00000 -0.04160 -0.04186 3.01157 D67 -0.07776 -0.00919 0.00000 -0.02917 -0.02953 -0.10729 D68 -0.00297 -0.00578 0.00000 -0.01029 -0.01045 -0.01342 D69 1.94722 -0.00246 0.00000 -0.01302 -0.01241 1.93481 D70 0.13749 -0.02041 0.00000 -0.04347 -0.04320 0.09429 D71 -2.37089 0.00644 0.00000 0.02615 0.02561 -2.34528 D72 -0.42070 0.00976 0.00000 0.02342 0.02365 -0.39705 D73 -2.23043 -0.00819 0.00000 -0.00703 -0.00713 -2.23756 D74 1.70360 0.00536 0.00000 0.03079 0.03009 1.73369 D75 -2.62940 0.00868 0.00000 0.02806 0.02813 -2.60127 D76 1.84405 -0.00927 0.00000 -0.00239 -0.00265 1.84140 D77 -0.10395 -0.00262 0.00000 0.00688 0.00558 -0.09837 D78 3.02825 -0.00344 0.00000 -0.00424 -0.00534 3.02291 D79 1.93243 -0.01107 0.00000 -0.00226 -0.00231 1.93013 D80 -1.81481 0.00174 0.00000 0.02613 0.02577 -1.78904 D81 0.44870 -0.01657 0.00000 -0.03892 -0.03861 0.41009 D82 2.98464 -0.00375 0.00000 -0.01053 -0.01053 2.97411 D83 2.99977 0.00033 0.00000 -0.03360 -0.03353 2.96623 D84 -0.74748 0.01314 0.00000 -0.00521 -0.00545 -0.75293 D85 -0.31478 0.02528 0.00000 0.05115 0.05030 -0.26449 D86 -2.73797 -0.04024 0.00000 -0.00382 -0.00433 -2.74230 Item Value Threshold Converged? Maximum Force 0.103065 0.000450 NO RMS Force 0.020537 0.000300 NO Maximum Displacement 0.135548 0.001800 NO RMS Displacement 0.031875 0.001200 NO Predicted change in Energy=-6.245413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046955 1.337377 -0.036501 2 6 0 3.519304 1.335177 0.045317 3 6 0 2.684384 3.699850 -0.005299 4 6 0 1.548301 2.744119 -0.064747 5 1 0 1.681160 0.780935 -0.932011 6 1 0 0.917171 2.919339 -0.967977 7 1 0 2.328429 4.759606 -0.032571 8 1 0 3.933422 0.294112 0.043256 9 6 0 3.517849 3.488758 1.242062 10 1 0 4.372414 4.214054 1.244942 11 1 0 2.898113 3.697825 2.151324 12 6 0 4.034400 2.065255 1.264195 13 1 0 5.155147 2.060827 1.269178 14 1 0 3.693330 1.527530 2.186203 15 6 0 3.624588 3.360503 -1.847731 16 6 0 2.902086 3.659147 -3.124922 17 6 0 4.255681 1.699105 -1.964612 18 8 0 2.577239 2.464041 -3.757022 19 8 0 2.620063 4.721177 -3.625408 20 6 0 3.171319 1.461157 -3.007583 21 1 0 4.315988 0.729330 -1.489613 22 8 0 3.424065 0.380078 -3.491730 23 1 0 3.869567 4.402740 -1.653024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474622 0.000000 3 C 2.447155 2.508253 0.000000 4 C 1.492775 2.425302 1.485813 0.000000 5 H 1.115962 2.154327 3.222626 2.150323 0.000000 6 H 2.155612 3.210519 2.158469 1.115729 2.271067 7 H 3.433787 3.626426 1.118271 2.161440 4.130105 8 H 2.157202 1.120408 3.627879 3.420965 2.502164 9 C 2.902877 2.463760 1.514970 2.478177 3.928400 10 H 3.914732 3.233394 2.162627 3.442617 4.875272 11 H 3.329078 3.225407 2.167189 2.764511 4.415447 12 C 2.484261 1.511291 2.471043 2.899591 3.465622 13 H 3.448048 2.168037 3.227283 3.905840 4.307196 14 H 2.772566 2.156544 3.246479 3.338865 3.785431 15 C 3.140465 2.774285 2.096114 2.805339 3.357026 16 C 3.957299 3.978971 3.127475 3.469104 3.818851 17 C 2.954138 2.171292 3.211053 3.468638 2.921893 18 O 3.923373 4.076715 3.951472 3.843183 3.408297 19 O 4.965764 5.074234 3.761972 4.211382 4.864302 20 C 3.179127 3.075250 3.776580 3.597285 2.644102 21 H 2.762202 1.832420 3.699906 3.708060 2.693677 22 O 3.840763 3.664967 4.870648 4.566332 3.122589 23 H 3.915547 3.523775 2.147955 3.265260 4.292604 6 7 8 9 10 6 H 0.000000 7 H 2.500643 0.000000 8 H 4.124582 4.745776 0.000000 9 C 3.460064 2.157421 3.437383 0.000000 10 H 4.302558 2.471344 4.123435 1.120868 0.000000 11 H 3.776270 2.494257 4.135345 1.120062 1.805985 12 C 3.927998 3.442595 2.153564 1.514488 2.175307 13 H 4.868506 4.119259 2.473212 2.172664 2.291211 14 H 4.426403 4.151172 2.484188 2.183715 2.926524 15 C 2.880747 2.632930 3.615794 3.094295 3.294301 16 C 3.023180 3.332075 4.735448 4.413474 4.643867 17 C 3.691599 4.100458 2.471718 3.745667 4.079196 18 O 3.277483 4.382130 4.581477 5.188992 5.595074 19 O 3.634337 3.604858 5.897704 5.100700 5.200790 20 C 3.371568 4.521164 3.354164 4.721306 5.206251 21 H 4.076788 4.724032 1.638737 3.964028 4.429930 22 O 4.370548 5.687395 3.572528 5.664051 6.167236 23 H 3.374376 2.264581 4.445477 3.056238 2.947315 11 12 13 14 15 11 H 0.000000 12 C 2.177942 0.000000 13 H 2.924406 1.120767 0.000000 14 H 2.311659 1.120525 1.806170 0.000000 15 C 4.078479 3.395540 3.707679 4.431381 0.000000 16 C 5.276389 4.804890 5.190282 5.777362 1.497470 17 C 4.772715 3.257027 3.375986 4.192249 1.781063 18 O 6.044315 5.243564 5.663115 6.119203 2.354990 19 O 5.873261 5.741296 6.120546 6.717597 2.453700 20 C 5.629533 4.399764 4.752458 5.220375 2.271173 21 H 4.907010 3.073669 3.176161 3.812669 2.743967 22 O 6.567201 5.082435 5.337397 5.798972 3.409674 23 H 3.989196 3.741813 3.959360 4.799745 1.088202 16 17 18 19 20 16 C 0.000000 17 C 2.649586 0.000000 18 O 1.390451 2.571969 0.000000 19 O 1.207448 3.816597 2.261376 0.000000 20 C 2.217524 1.523236 1.385773 3.363528 0.000000 21 H 3.641041 1.081538 3.342695 4.834524 2.037172 22 O 3.340554 2.182545 2.265038 4.416948 1.211202 23 H 1.911919 2.748784 3.139343 2.356472 3.312897 21 22 23 21 H 0.000000 22 O 2.219454 0.000000 23 H 3.704043 4.445348 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 6 0 -1.289236 0.886197 1.341428 2 6 0 -1.471186 1.191120 -0.089805 3 6 0 -1.333589 -1.292995 0.228899 4 6 0 -1.209106 -0.592056 1.533058 5 1 0 -0.378073 1.378494 1.757117 6 1 0 -0.262814 -0.870040 2.054698 7 1 0 -1.268587 -2.402384 0.353651 8 1 0 -1.510649 2.295058 -0.277092 9 6 0 -2.637427 -0.947203 -0.460715 10 1 0 -2.689245 -1.479587 -1.445715 11 1 0 -3.499611 -1.304274 0.158702 12 6 0 -2.712891 0.551312 -0.666708 13 1 0 -2.794268 0.787639 -1.759249 14 1 0 -3.616321 0.981945 -0.162776 15 6 0 0.436024 -0.717249 -0.735819 16 6 0 1.763181 -1.124885 -0.174655 17 6 0 0.488396 1.041348 -1.012905 18 8 0 2.400614 -0.006551 0.351044 19 8 0 2.295251 -2.208562 -0.152805 20 6 0 1.599688 1.077276 0.028242 21 1 0 -0.001965 1.989561 -0.839234 22 8 0 2.051633 2.199783 -0.024056 23 1 0 0.238419 -1.690960 -1.179691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964496 0.7098815 0.5540438 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 457.4879173977 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.001796 -0.003691 0.009940 Ang= 1.23 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) = 0.293285856208 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041492452 0.107037829 -0.057248349 2 6 -0.064865881 -0.058804103 0.064777741 3 6 -0.076204105 -0.014849179 0.036235953 4 6 0.095472395 -0.054474426 -0.055224968 5 1 -0.013444339 -0.016258744 0.024326723 6 1 -0.020543612 0.004199804 0.024360631 7 1 0.009849086 -0.002829995 -0.015654380 8 1 0.000731872 0.001323038 0.003217814 9 6 0.013123891 0.001888632 -0.024092912 10 1 0.000527044 0.000244872 0.000867165 11 1 -0.002559767 0.001062888 -0.001784440 12 6 0.010314415 0.007829131 -0.026112810 13 1 0.000470112 -0.000459010 0.000344744 14 1 -0.001297705 -0.001712463 -0.001223367 15 6 0.031958315 -0.048312751 0.036042440 16 6 0.002402036 -0.045284675 0.030142343 17 6 -0.123497080 0.175430534 0.019331206 18 8 -0.009861219 -0.007101741 -0.003473600 19 8 -0.011951525 0.019950849 -0.018907449 20 6 0.064524243 -0.000233819 0.000510038 21 1 0.045512090 -0.000588241 0.005643877 22 8 -0.040422287 -0.068431758 -0.061205951 23 1 0.048269569 0.000373330 0.019127551 ------------------------------------------------------------------- Cartesian Forces: Max 0.175430534 RMS 0.043230551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086327392 RMS 0.017987358 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 --- -0.11010 -0.05585 -0.02000 -0.00174 -0.00092 Eigenvalues --- 0.00053 0.00392 0.00706 0.00940 0.01155 Eigenvalues --- 0.01311 0.01645 0.02139 0.02176 0.02669 Eigenvalues --- 0.02864 0.03212 0.03454 0.03552 0.03696 Eigenvalues --- 0.03732 0.03975 0.04196 0.04371 0.04851 Eigenvalues --- 0.05385 0.05548 0.06146 0.06708 0.07199 Eigenvalues --- 0.07361 0.07785 0.09244 0.10139 0.11006 Eigenvalues --- 0.13115 0.13356 0.14267 0.16061 0.19926 Eigenvalues --- 0.21755 0.23493 0.24816 0.25694 0.28656 Eigenvalues --- 0.31521 0.32229 0.32264 0.32344 0.32389 Eigenvalues --- 0.32559 0.33584 0.34094 0.34901 0.36715 Eigenvalues --- 0.37217 0.37789 0.40456 0.45394 0.49364 Eigenvalues --- 0.53254 1.29106 1.37217 Eigenvectors required to have negative eigenvalues: R6 R10 R18 A44 A42 1 -0.54965 -0.50544 0.28013 0.21706 0.19346 D83 R2 D84 R1 R7 1 0.18031 -0.17702 0.17489 0.17219 0.16849 RFO step: Lambda0=3.538623025D-03 Lambda=-1.77232273D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.03523786 RMS(Int)= 0.00157756 Iteration 2 RMS(Cart)= 0.00179840 RMS(Int)= 0.00043025 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00043024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78663 -0.04556 0.00000 -0.00640 -0.00648 2.78015 R2 2.82094 -0.05299 0.00000 -0.04771 -0.04823 2.77271 R3 2.10886 -0.00701 0.00000 -0.00393 -0.00393 2.10493 R4 2.11726 -0.00096 0.00000 0.00239 0.00239 2.11965 R5 2.85593 -0.02066 0.00000 -0.01076 -0.01062 2.84531 R6 4.10315 0.01151 0.00000 -0.05840 -0.05838 4.04476 R7 2.80778 -0.04056 0.00000 -0.00128 -0.00156 2.80622 R8 2.11323 -0.00544 0.00000 -0.00174 -0.00174 2.11149 R9 2.86288 -0.01999 0.00000 -0.00748 -0.00743 2.85544 R10 3.96108 -0.02827 0.00000 -0.09568 -0.09560 3.86548 R11 2.10842 -0.00744 0.00000 -0.00400 -0.00400 2.10442 R12 2.11813 0.00056 0.00000 0.00090 0.00090 2.11903 R13 2.11661 0.00017 0.00000 0.00034 0.00034 2.11695 R14 2.86197 -0.01510 0.00000 -0.00747 -0.00717 2.85480 R15 2.11794 0.00047 0.00000 0.00070 0.00070 2.11865 R16 2.11749 0.00021 0.00000 0.00053 0.00053 2.11801 R17 2.82981 0.00589 0.00000 0.00280 0.00263 2.83244 R18 3.36572 -0.08261 0.00000 -0.21855 -0.21867 3.14706 R19 2.05640 0.01465 0.00000 0.00687 0.00687 2.06327 R20 2.62757 -0.00091 0.00000 -0.00232 -0.00236 2.62521 R21 2.28175 0.02818 0.00000 0.00559 0.00559 2.28734 R22 2.87850 0.03586 0.00000 0.02351 0.02387 2.90237 R23 2.04381 0.00554 0.00000 0.00403 0.00403 2.04784 R24 2.61873 -0.01496 0.00000 -0.00474 -0.00451 2.61422 R25 2.28884 0.07711 0.00000 0.00620 0.00620 2.29504 A1 1.91345 0.00529 0.00000 -0.00265 -0.00243 1.91102 A2 1.95094 0.01415 0.00000 0.01649 0.01642 1.96737 A3 1.92325 0.00231 0.00000 0.00732 0.00691 1.93016 A4 1.95016 0.00942 0.00000 0.00958 0.00951 1.95967 A5 1.96528 0.01685 0.00000 0.02140 0.02125 1.98654 A6 1.86190 -0.01950 0.00000 -0.02737 -0.02707 1.83483 A7 1.90115 -0.01013 0.00000 -0.01383 -0.01365 1.88750 A8 1.59949 0.01428 0.00000 0.03523 0.03568 1.63516 A9 2.15318 -0.00982 0.00000 -0.02081 -0.02163 2.13155 A10 1.94466 0.01110 0.00000 0.00692 0.00673 1.95139 A11 1.94333 0.01281 0.00000 0.01187 0.01190 1.95522 A12 1.77589 -0.01474 0.00000 -0.01047 -0.01045 1.76545 A13 1.90418 -0.00290 0.00000 -0.00820 -0.00809 1.89609 A14 1.84914 -0.00021 0.00000 0.01146 0.01161 1.86075 A15 2.04248 -0.00609 0.00000 -0.01078 -0.01093 2.03154 A16 1.92836 0.00938 0.00000 0.00395 0.00390 1.93226 A17 1.93079 0.00139 0.00000 0.00871 0.00838 1.93917 A18 1.94324 0.01262 0.00000 0.01203 0.01187 1.95511 A19 1.90858 0.00039 0.00000 -0.00048 -0.00033 1.90825 A20 1.91557 -0.00020 0.00000 0.00099 0.00096 1.91653 A21 1.90778 -0.00279 0.00000 -0.00448 -0.00466 1.90312 A22 1.87442 -0.00029 0.00000 -0.00049 -0.00052 1.87390 A23 1.92638 0.00426 0.00000 0.00085 0.00086 1.92724 A24 1.93082 -0.00130 0.00000 0.00368 0.00376 1.93458 A25 1.90289 -0.00297 0.00000 -0.00797 -0.00804 1.89485 A26 1.92038 0.00300 0.00000 0.00448 0.00440 1.92477 A27 1.90505 -0.00263 0.00000 -0.00171 -0.00158 1.90347 A28 1.92287 0.00338 0.00000 -0.00065 -0.00061 1.92226 A29 1.93828 -0.00045 0.00000 0.00674 0.00674 1.94502 A30 1.87426 -0.00028 0.00000 -0.00068 -0.00069 1.87356 A31 2.09552 -0.01306 0.00000 -0.06765 -0.06749 2.02803 A32 1.94726 0.01439 0.00000 0.02649 0.02687 1.97413 A33 1.35784 -0.00113 0.00000 0.01598 0.01735 1.37519 A34 1.87656 -0.00900 0.00000 0.02160 0.02160 1.89816 A35 1.64107 0.01776 0.00000 0.00744 0.00827 1.64934 A36 2.54168 -0.01369 0.00000 -0.03824 -0.03886 2.50282 A37 1.90608 0.01789 0.00000 0.00607 0.00556 1.91164 A38 2.26742 0.00270 0.00000 0.00197 0.00223 2.26965 A39 2.10947 -0.02063 0.00000 -0.00826 -0.00805 2.10142 A40 1.54622 -0.00225 0.00000 0.02458 0.02510 1.57132 A41 1.94573 0.00323 0.00000 -0.00613 -0.00748 1.93825 A42 1.00282 0.01182 0.00000 0.02395 0.02437 1.02719 A43 1.50916 0.03040 0.00000 0.04933 0.04878 1.55795 A44 2.54518 0.01082 0.00000 0.05127 0.05169 2.59686 A45 1.77250 -0.01747 0.00000 -0.03832 -0.03999 1.73251 A46 1.85045 -0.00619 0.00000 -0.01971 -0.01991 1.83054 A47 2.16812 -0.02647 0.00000 -0.03523 -0.03518 2.13293 A48 1.83856 0.08633 0.00000 0.06479 0.06451 1.90307 A49 2.11675 -0.04561 0.00000 -0.01436 -0.01420 2.10255 D1 -3.11715 -0.00458 0.00000 0.00109 0.00148 -3.11568 D2 1.01976 -0.01093 0.00000 -0.00390 -0.00397 1.01579 D3 -1.39409 0.00631 0.00000 0.03233 0.03301 -1.36107 D4 -0.97921 0.01166 0.00000 0.01972 0.01991 -0.95930 D5 -3.12548 0.00531 0.00000 0.01473 0.01446 -3.11102 D6 0.74386 0.02255 0.00000 0.05096 0.05145 0.79531 D7 0.00238 -0.00020 0.00000 0.00209 0.00218 0.00456 D8 2.16238 0.02350 0.00000 0.02634 0.02629 2.18867 D9 -2.15195 -0.02313 0.00000 -0.02179 -0.02164 -2.17358 D10 0.00805 0.00056 0.00000 0.00246 0.00248 0.01053 D11 -1.00474 0.01739 0.00000 0.01004 0.01003 -0.99471 D12 -3.11536 0.01324 0.00000 0.01309 0.01314 -3.10222 D13 1.11532 0.01338 0.00000 0.01232 0.01236 1.12768 D14 3.10500 0.00090 0.00000 -0.00712 -0.00706 3.09793 D15 0.99438 -0.00325 0.00000 -0.00407 -0.00395 0.99043 D16 -1.05813 -0.00311 0.00000 -0.00484 -0.00473 -1.06286 D17 1.26895 -0.00472 0.00000 -0.03147 -0.03160 1.23734 D18 -0.84167 -0.00887 0.00000 -0.02842 -0.02849 -0.87016 D19 -2.89418 -0.00872 0.00000 -0.02919 -0.02927 -2.92345 D20 1.20282 -0.00138 0.00000 0.00207 0.00208 1.20491 D21 -0.29202 -0.03302 0.00000 -0.06109 -0.06031 -0.35232 D22 -1.86708 -0.01377 0.00000 -0.02648 -0.02499 -1.89207 D23 -3.10312 0.01028 0.00000 0.01974 0.01918 -3.08394 D24 1.68523 -0.02136 0.00000 -0.04342 -0.04321 1.64202 D25 0.11017 -0.00211 0.00000 -0.00882 -0.00789 0.10227 D26 -1.11264 0.00499 0.00000 0.02167 0.02086 -1.09178 D27 -2.60748 -0.02665 0.00000 -0.04149 -0.04153 -2.64901 D28 2.10064 -0.00740 0.00000 -0.00689 -0.00621 2.09443 D29 3.13484 -0.00109 0.00000 0.00100 0.00068 3.13552 D30 0.98204 -0.01846 0.00000 -0.02147 -0.02159 0.96044 D31 -1.01810 0.01209 0.00000 0.00374 0.00358 -1.01451 D32 3.11229 -0.00528 0.00000 -0.01873 -0.01869 3.09360 D33 1.17091 0.00238 0.00000 -0.00942 -0.00981 1.16110 D34 -0.98189 -0.01500 0.00000 -0.03189 -0.03208 -1.01397 D35 3.12598 -0.01316 0.00000 -0.00710 -0.00708 3.11890 D36 -1.10521 -0.01340 0.00000 -0.00740 -0.00735 -1.11256 D37 1.01530 -0.01690 0.00000 -0.00508 -0.00506 1.01025 D38 -1.00370 0.00749 0.00000 0.00393 0.00380 -0.99989 D39 1.04830 0.00725 0.00000 0.00363 0.00354 1.05183 D40 -3.11437 0.00375 0.00000 0.00595 0.00582 -3.10855 D41 1.09424 0.00067 0.00000 0.00506 0.00520 1.09944 D42 -3.13695 0.00044 0.00000 0.00476 0.00494 -3.13202 D43 -1.01644 -0.00307 0.00000 0.00708 0.00723 -1.00921 D44 1.10998 -0.00102 0.00000 0.00985 0.00959 1.11957 D45 -1.10787 0.00979 0.00000 0.01375 0.01367 -1.09420 D46 2.63860 0.02242 0.00000 0.04433 0.04343 2.68203 D47 -0.92469 -0.00697 0.00000 0.00234 0.00228 -0.92241 D48 3.14064 0.00384 0.00000 0.00623 0.00636 -3.13618 D49 0.60393 0.01648 0.00000 0.03681 0.03612 0.64005 D50 -3.05152 0.00094 0.00000 0.01112 0.01096 -3.04056 D51 1.01381 0.01175 0.00000 0.01501 0.01504 1.02885 D52 -1.52290 0.02438 0.00000 0.04559 0.04479 -1.47811 D53 -0.01808 -0.00298 0.00000 -0.00711 -0.00691 -0.02499 D54 2.09101 0.00094 0.00000 -0.00704 -0.00695 2.08407 D55 -2.11781 0.00248 0.00000 -0.00404 -0.00393 -2.12174 D56 -2.11789 -0.00435 0.00000 -0.00420 -0.00409 -2.12198 D57 -0.00880 -0.00043 0.00000 -0.00414 -0.00412 -0.01292 D58 2.06557 0.00111 0.00000 -0.00114 -0.00110 2.06446 D59 2.09319 -0.00586 0.00000 -0.00645 -0.00637 2.08682 D60 -2.08090 -0.00194 0.00000 -0.00639 -0.00640 -2.08731 D61 -0.00654 -0.00040 0.00000 -0.00339 -0.00339 -0.00992 D62 -1.90632 -0.00139 0.00000 -0.01484 -0.01523 -1.92155 D63 1.25800 0.00082 0.00000 -0.00371 -0.00414 1.25386 D64 0.34367 -0.00094 0.00000 -0.01396 -0.01412 0.32954 D65 -2.77519 0.00127 0.00000 -0.00283 -0.00303 -2.77823 D66 3.01157 -0.01096 0.00000 -0.04091 -0.04122 2.97035 D67 -0.10729 -0.00875 0.00000 -0.02977 -0.03013 -0.13742 D68 -0.01342 -0.00549 0.00000 -0.01139 -0.01130 -0.02472 D69 1.93481 -0.00363 0.00000 -0.02192 -0.02125 1.91356 D70 0.09429 -0.02161 0.00000 -0.04457 -0.04528 0.04901 D71 -2.34528 0.00803 0.00000 0.03998 0.03979 -2.30549 D72 -0.39705 0.00990 0.00000 0.02945 0.02984 -0.36721 D73 -2.23756 -0.00808 0.00000 0.00680 0.00580 -2.23176 D74 1.73369 0.00568 0.00000 0.03472 0.03438 1.76807 D75 -2.60127 0.00754 0.00000 0.02418 0.02443 -2.57684 D76 1.84140 -0.01043 0.00000 0.00154 0.00040 1.84180 D77 -0.09837 -0.00316 0.00000 0.00093 -0.00032 -0.09868 D78 3.02291 -0.00484 0.00000 -0.00889 -0.01003 3.01289 D79 1.93013 -0.00694 0.00000 -0.00117 -0.00132 1.92881 D80 -1.78904 0.00648 0.00000 0.02415 0.02394 -1.76511 D81 0.41009 -0.01633 0.00000 -0.04776 -0.04770 0.36240 D82 2.97411 -0.00291 0.00000 -0.02244 -0.02244 2.95167 D83 2.96623 -0.00010 0.00000 0.01165 0.01122 2.97745 D84 -0.75293 0.01333 0.00000 0.03698 0.03647 -0.71647 D85 -0.26449 0.02451 0.00000 0.05652 0.05537 -0.20912 D86 -2.74230 -0.03180 0.00000 0.00540 0.00471 -2.73759 Item Value Threshold Converged? Maximum Force 0.086327 0.000450 NO RMS Force 0.017987 0.000300 NO Maximum Displacement 0.173681 0.001800 NO RMS Displacement 0.036385 0.001200 NO Predicted change in Energy=-5.983545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048086 1.346057 -0.072723 2 6 0 3.514640 1.342193 0.043963 3 6 0 2.698074 3.686014 -0.038027 4 6 0 1.564134 2.730475 -0.117527 5 1 0 1.685407 0.775458 -0.957941 6 1 0 0.932864 2.905660 -1.018052 7 1 0 2.350204 4.747119 -0.076955 8 1 0 3.937618 0.303393 0.055363 9 6 0 3.515909 3.491692 1.217606 10 1 0 4.370605 4.217566 1.220023 11 1 0 2.887197 3.712438 2.118127 12 6 0 4.030140 2.071732 1.256018 13 1 0 5.151239 2.067323 1.264622 14 1 0 3.686761 1.536458 2.178934 15 6 0 3.650948 3.317561 -1.810157 16 6 0 2.880820 3.639743 -3.055024 17 6 0 4.233010 1.761711 -1.928154 18 8 0 2.529320 2.461518 -3.701638 19 8 0 2.587322 4.712126 -3.533500 20 6 0 3.157788 1.460557 -2.982711 21 1 0 4.332710 0.773994 -1.493619 22 8 0 3.400413 0.389440 -3.501177 23 1 0 3.945768 4.351816 -1.621725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471193 0.000000 3 C 2.428804 2.483344 0.000000 4 C 1.467252 2.399557 1.484990 0.000000 5 H 1.113881 2.161271 3.216065 2.131453 0.000000 6 H 2.137692 3.199667 2.164571 1.113614 2.260021 7 H 3.414457 3.600563 1.117351 2.164811 4.122158 8 H 2.161917 1.121671 3.603792 3.399124 2.514375 9 C 2.902275 2.449037 1.511035 2.484241 3.932133 10 H 3.912909 3.222354 2.159305 3.446268 4.878722 11 H 3.332220 3.211526 2.164593 2.777210 4.419541 12 C 2.494132 1.505671 2.460662 2.898578 3.475589 13 H 3.455181 2.166628 3.214821 3.900952 4.315170 14 H 2.791320 2.150690 3.242377 3.347380 3.797963 15 C 3.078095 2.712640 2.045524 2.750355 3.324441 16 C 3.853383 3.909498 3.022881 3.345043 3.745784 17 C 2.896427 2.140396 3.103475 3.367458 2.899015 18 O 3.826861 4.031534 3.866512 3.721528 3.329093 19 O 4.857795 5.001460 3.644654 4.079549 4.790022 20 C 3.116501 3.049936 3.719565 3.515921 2.595566 21 H 2.750583 1.832006 3.642889 3.658751 2.700957 22 O 3.807650 3.672711 4.832607 4.505713 3.091651 23 H 3.877524 3.466730 2.123237 3.250160 4.282544 6 7 8 9 10 6 H 0.000000 7 H 2.507088 0.000000 8 H 4.117348 4.720603 0.000000 9 C 3.466081 2.147289 3.419634 0.000000 10 H 4.306755 2.458576 4.106661 1.121341 0.000000 11 H 3.782317 2.485419 4.120675 1.120243 1.806169 12 C 3.931914 3.428804 2.139429 1.510694 2.172974 13 H 4.869096 4.102064 2.458990 2.169180 2.287996 14 H 4.436144 4.145330 2.468387 2.185470 2.928394 15 C 2.860956 2.596066 3.556340 3.035771 3.241898 16 C 2.912502 3.221293 4.682153 4.322108 4.563920 17 C 3.609414 3.985544 2.479575 3.660994 3.995144 18 O 3.153977 4.288868 4.555861 5.121873 5.540468 19 O 3.511129 3.464846 5.842959 4.992469 5.101046 20 C 3.301287 4.460617 3.343212 4.679362 5.170590 21 H 4.040930 4.660793 1.666407 3.924766 4.384459 22 O 4.311157 5.640710 3.597912 5.648382 6.155124 23 H 3.396083 2.255749 4.382057 2.997731 2.876463 11 12 13 14 15 11 H 0.000000 12 C 2.177491 0.000000 13 H 2.925878 1.121140 0.000000 14 H 2.319027 1.120804 1.806234 0.000000 15 C 4.021275 3.331262 3.642559 4.368805 0.000000 16 C 5.173665 4.729131 5.127050 5.698040 1.498863 17 C 4.689237 3.205655 3.336220 4.149374 1.665350 18 O 5.963434 5.194492 5.629706 6.064366 2.359780 19 O 5.747190 5.656226 6.049019 6.627634 2.458866 20 C 5.582360 4.370511 4.730946 5.189235 2.250901 21 H 4.875312 3.055516 3.154455 3.806081 2.652306 22 O 6.548457 5.085034 5.347291 5.801837 3.390606 23 H 3.939019 3.672507 3.873379 4.736912 1.091838 16 17 18 19 20 16 C 0.000000 17 C 2.573957 0.000000 18 O 1.389200 2.556860 0.000000 19 O 1.210407 3.740371 2.257625 0.000000 20 C 2.197906 1.535867 1.383383 3.346864 0.000000 21 H 3.571902 1.083672 3.312899 4.766170 2.017227 22 O 3.321671 2.247386 2.256656 4.398611 1.214482 23 H 1.922371 2.623939 3.147316 2.372780 3.291288 21 22 23 21 H 0.000000 22 O 2.246630 0.000000 23 H 3.600965 4.419296 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 6 0 -1.215859 0.894227 1.342940 2 6 0 -1.450531 1.196793 -0.077551 3 6 0 -1.298917 -1.262807 0.229659 4 6 0 -1.129786 -0.558979 1.526277 5 1 0 -0.305230 1.394357 1.744631 6 1 0 -0.180955 -0.843469 2.035119 7 1 0 -1.230235 -2.371820 0.347326 8 1 0 -1.497800 2.299895 -0.275236 9 6 0 -2.616787 -0.927802 -0.429293 10 1 0 -2.686940 -1.462779 -1.412291 11 1 0 -3.463252 -1.289284 0.209278 12 6 0 -2.698993 0.566514 -0.635345 13 1 0 -2.798056 0.800706 -1.727268 14 1 0 -3.592095 1.002973 -0.117588 15 6 0 0.389899 -0.674334 -0.763200 16 6 0 1.693406 -1.124864 -0.176273 17 6 0 0.457887 0.969736 -1.019720 18 8 0 2.364273 -0.032209 0.358443 19 8 0 2.195834 -2.225719 -0.148523 20 6 0 1.595268 1.063091 0.008160 21 1 0 0.015042 1.948779 -0.879337 22 8 0 2.090636 2.170498 -0.048615 23 1 0 0.180049 -1.629359 -1.249000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160798 0.7311117 0.5701100 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 460.4623013327 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002336 -0.005481 0.005985 Ang= 0.97 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) = 0.235363714520 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039590422 0.095092647 -0.052830599 2 6 -0.055255566 -0.065203598 0.056019759 3 6 -0.071528752 -0.008644228 0.027706273 4 6 0.085359158 -0.046333922 -0.049912057 5 1 -0.012959681 -0.017560510 0.023481831 6 1 -0.021088240 0.005926338 0.023009996 7 1 0.008369721 -0.002316237 -0.015258586 8 1 -0.000308794 0.000983736 0.001361139 9 6 0.012986865 0.003911035 -0.020038769 10 1 0.000411900 0.000324739 0.000981477 11 1 -0.002395216 0.000891248 -0.001649821 12 6 0.010716223 0.007152493 -0.022509821 13 1 0.000445530 -0.000819050 0.000253245 14 1 -0.001309796 -0.001273162 -0.000905139 15 6 0.039062199 -0.047317415 0.036051490 16 6 -0.000725247 -0.031328087 0.023612289 17 6 -0.135901804 0.162800954 0.019085890 18 8 -0.009899770 -0.004611628 -0.002144321 19 8 -0.010488081 0.015167551 -0.014430951 20 6 0.064253858 -0.013501806 -0.005667692 21 1 0.050335371 0.001184054 0.003547222 22 8 -0.036238443 -0.052022830 -0.045558905 23 1 0.046568142 -0.002502322 0.015796046 ------------------------------------------------------------------- Cartesian Forces: Max 0.162800954 RMS 0.040535010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078523289 RMS 0.015715166 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10945 -0.02588 -0.01094 -0.00207 -0.00075 Eigenvalues --- 0.00059 0.00412 0.00730 0.00978 0.01243 Eigenvalues --- 0.01313 0.01637 0.02091 0.02187 0.02673 Eigenvalues --- 0.02918 0.03212 0.03453 0.03552 0.03699 Eigenvalues --- 0.03727 0.03972 0.04199 0.04352 0.04816 Eigenvalues --- 0.05350 0.05549 0.06134 0.06707 0.07198 Eigenvalues --- 0.07359 0.07764 0.09265 0.10141 0.11069 Eigenvalues --- 0.13147 0.13363 0.14207 0.16009 0.19949 Eigenvalues --- 0.22006 0.23637 0.24808 0.25728 0.28650 Eigenvalues --- 0.31523 0.32229 0.32261 0.32316 0.32376 Eigenvalues --- 0.32554 0.33581 0.34093 0.34945 0.36688 Eigenvalues --- 0.37209 0.37796 0.40458 0.45477 0.49329 Eigenvalues --- 0.53404 1.29110 1.37211 Eigenvectors required to have negative eigenvalues: R6 R10 R18 A44 A42 1 -0.53050 -0.50657 0.33515 0.20589 0.18756 R2 D83 R1 R7 D84 1 -0.17493 0.17135 0.16617 0.16458 0.16366 RFO step: Lambda0=4.875981237D-03 Lambda=-1.52138724D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02624646 RMS(Int)= 0.00146842 Iteration 2 RMS(Cart)= 0.00120269 RMS(Int)= 0.00035289 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00035285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78015 -0.03879 0.00000 -0.01597 -0.01597 2.76419 R2 2.77271 -0.03987 0.00000 -0.03644 -0.03648 2.73622 R3 2.10493 -0.00545 0.00000 -0.00372 -0.00372 2.10121 R4 2.11965 -0.00101 0.00000 -0.00028 -0.00028 2.11937 R5 2.84531 -0.01600 0.00000 -0.00557 -0.00576 2.83954 R6 4.04476 0.00868 0.00000 -0.11201 -0.11177 3.93299 R7 2.80622 -0.03427 0.00000 -0.02758 -0.02762 2.77860 R8 2.11149 -0.00427 0.00000 -0.00384 -0.00384 2.10765 R9 2.85544 -0.01512 0.00000 -0.01066 -0.01058 2.84486 R10 3.86548 -0.02604 0.00000 0.00669 0.00655 3.87204 R11 2.10442 -0.00572 0.00000 -0.00365 -0.00365 2.10078 R12 2.11903 0.00053 0.00000 0.00065 0.00065 2.11967 R13 2.11695 0.00019 0.00000 0.00087 0.00087 2.11782 R14 2.85480 -0.00995 0.00000 -0.00280 -0.00297 2.85183 R15 2.11865 0.00045 0.00000 0.00032 0.00032 2.11897 R16 2.11801 0.00026 0.00000 0.00052 0.00052 2.11853 R17 2.83244 0.00698 0.00000 -0.00203 -0.00204 2.83040 R18 3.14706 -0.07852 0.00000 -0.15709 -0.15692 2.99013 R19 2.06327 0.01293 0.00000 0.00666 0.00666 2.06994 R20 2.62521 0.00084 0.00000 -0.00196 -0.00206 2.62315 R21 2.28734 0.02169 0.00000 0.00555 0.00555 2.29289 R22 2.90237 0.02994 0.00000 0.02834 0.02846 2.93083 R23 2.04784 0.00497 0.00000 0.00807 0.00807 2.05592 R24 2.61422 -0.00910 0.00000 -0.00082 -0.00083 2.61339 R25 2.29504 0.05809 0.00000 0.00531 0.00531 2.30035 A1 1.91102 0.00470 0.00000 0.00719 0.00713 1.91815 A2 1.96737 0.01286 0.00000 0.01904 0.01873 1.98610 A3 1.93016 0.00252 0.00000 0.01226 0.01178 1.94195 A4 1.95967 0.00878 0.00000 0.01208 0.01214 1.97180 A5 1.98654 0.01510 0.00000 0.01455 0.01429 2.00083 A6 1.83483 -0.01737 0.00000 -0.01212 -0.01202 1.82281 A7 1.88750 -0.00849 0.00000 -0.01597 -0.01593 1.87158 A8 1.63516 0.01480 0.00000 0.02215 0.02212 1.65729 A9 2.13155 -0.01156 0.00000 -0.01769 -0.01767 2.11389 A10 1.95139 0.00985 0.00000 0.01829 0.01791 1.96931 A11 1.95522 0.01106 0.00000 0.02367 0.02336 1.97859 A12 1.76545 -0.01232 0.00000 -0.02063 -0.02066 1.74479 A13 1.89609 -0.00213 0.00000 0.00718 0.00650 1.90259 A14 1.86075 0.00029 0.00000 0.00171 0.00207 1.86282 A15 2.03154 -0.00687 0.00000 -0.03136 -0.03134 2.00021 A16 1.93226 0.00806 0.00000 0.00519 0.00516 1.93742 A17 1.93917 0.00208 0.00000 0.00309 0.00272 1.94188 A18 1.95511 0.01106 0.00000 0.01990 0.01976 1.97488 A19 1.90825 0.00007 0.00000 0.00278 0.00281 1.91105 A20 1.91653 -0.00021 0.00000 -0.00187 -0.00192 1.91461 A21 1.90312 -0.00196 0.00000 -0.00445 -0.00439 1.89874 A22 1.87390 -0.00021 0.00000 -0.00046 -0.00045 1.87345 A23 1.92724 0.00355 0.00000 0.00113 0.00100 1.92824 A24 1.93458 -0.00118 0.00000 0.00296 0.00305 1.93763 A25 1.89485 -0.00233 0.00000 0.00042 0.00021 1.89507 A26 1.92477 0.00259 0.00000 0.00038 0.00040 1.92518 A27 1.90347 -0.00246 0.00000 -0.00136 -0.00126 1.90221 A28 1.92226 0.00264 0.00000 0.00222 0.00227 1.92453 A29 1.94502 -0.00018 0.00000 -0.00132 -0.00125 1.94377 A30 1.87356 -0.00020 0.00000 -0.00038 -0.00041 1.87315 A31 2.02803 -0.01539 0.00000 -0.03869 -0.03853 1.98951 A32 1.97413 0.01379 0.00000 0.00773 0.00762 1.98174 A33 1.37519 0.00111 0.00000 0.00491 0.00521 1.38040 A34 1.89816 -0.00570 0.00000 0.02075 0.02085 1.91901 A35 1.64934 0.01568 0.00000 0.02117 0.02176 1.67110 A36 2.50282 -0.01447 0.00000 -0.03625 -0.03638 2.46644 A37 1.91164 0.01251 0.00000 0.00170 0.00142 1.91306 A38 2.26965 0.00383 0.00000 0.00609 0.00623 2.27588 A39 2.10142 -0.01641 0.00000 -0.00762 -0.00749 2.09392 A40 1.57132 0.00052 0.00000 0.02932 0.02981 1.60113 A41 1.93825 0.00008 0.00000 0.00461 0.00395 1.94220 A42 1.02719 0.01175 0.00000 0.10323 0.10356 1.13075 A43 1.55795 0.02790 0.00000 0.03378 0.03303 1.59098 A44 2.59686 0.01311 0.00000 0.13278 0.13365 2.73052 A45 1.73251 -0.01850 0.00000 -0.06213 -0.06443 1.66808 A46 1.83054 -0.00479 0.00000 -0.01069 -0.01101 1.81953 A47 2.13293 -0.02401 0.00000 -0.02743 -0.02756 2.10538 A48 1.90307 0.07147 0.00000 0.06505 0.06485 1.96792 A49 2.10255 -0.03507 0.00000 -0.02310 -0.02302 2.07954 D1 -3.11568 -0.00330 0.00000 -0.01562 -0.01558 -3.13126 D2 1.01579 -0.01066 0.00000 -0.01515 -0.01521 1.00057 D3 -1.36107 0.00849 0.00000 0.00813 0.00816 -1.35292 D4 -0.95930 0.01246 0.00000 0.01889 0.01904 -0.94026 D5 -3.11102 0.00510 0.00000 0.01936 0.01940 -3.09162 D6 0.79531 0.02424 0.00000 0.04263 0.04277 0.83808 D7 0.00456 0.00022 0.00000 -0.00356 -0.00348 0.00108 D8 2.18867 0.02207 0.00000 0.02839 0.02838 2.21705 D9 -2.17358 -0.02121 0.00000 -0.04134 -0.04131 -2.21489 D10 0.01053 0.00064 0.00000 -0.00938 -0.00946 0.00108 D11 -0.99471 0.01594 0.00000 0.01948 0.01940 -0.97531 D12 -3.10222 0.01259 0.00000 0.01626 0.01623 -3.08599 D13 1.12768 0.01280 0.00000 0.01730 0.01724 1.14492 D14 3.09793 0.00022 0.00000 0.00564 0.00572 3.10365 D15 0.99043 -0.00313 0.00000 0.00242 0.00255 0.99298 D16 -1.06286 -0.00292 0.00000 0.00347 0.00357 -1.05930 D17 1.23734 -0.00641 0.00000 -0.00163 -0.00173 1.23561 D18 -0.87016 -0.00976 0.00000 -0.00485 -0.00490 -0.87506 D19 -2.92345 -0.00955 0.00000 -0.00381 -0.00388 -2.92733 D20 1.20491 -0.00153 0.00000 -0.00477 -0.00463 1.20028 D21 -0.35232 -0.03163 0.00000 -0.05223 -0.05169 -0.40401 D22 -1.89207 -0.01345 0.00000 -0.01427 -0.01452 -1.90659 D23 -3.08394 0.00919 0.00000 0.01284 0.01291 -3.07103 D24 1.64202 -0.02091 0.00000 -0.03463 -0.03415 1.60787 D25 0.10227 -0.00273 0.00000 0.00333 0.00302 0.10529 D26 -1.09178 0.00527 0.00000 0.00281 0.00273 -1.08905 D27 -2.64901 -0.02483 0.00000 -0.04465 -0.04433 -2.69334 D28 2.09443 -0.00666 0.00000 -0.00669 -0.00716 2.08727 D29 3.13552 -0.00127 0.00000 -0.02478 -0.02503 3.11048 D30 0.96044 -0.01822 0.00000 -0.04742 -0.04769 0.91275 D31 -1.01451 0.01122 0.00000 0.01515 0.01533 -0.99918 D32 3.09360 -0.00574 0.00000 -0.00750 -0.00732 3.08628 D33 1.16110 0.00100 0.00000 -0.02307 -0.02331 1.13780 D34 -1.01397 -0.01596 0.00000 -0.04571 -0.04596 -1.05993 D35 3.11890 -0.01175 0.00000 -0.01891 -0.01909 3.09981 D36 -1.11256 -0.01209 0.00000 -0.01891 -0.01911 -1.13167 D37 1.01025 -0.01493 0.00000 -0.01926 -0.01933 0.99092 D38 -0.99989 0.00681 0.00000 0.02564 0.02573 -0.97416 D39 1.05183 0.00647 0.00000 0.02564 0.02572 1.07755 D40 -3.10855 0.00363 0.00000 0.02529 0.02550 -3.08305 D41 1.09944 0.00088 0.00000 0.01208 0.01233 1.11178 D42 -3.13202 0.00054 0.00000 0.01207 0.01232 -3.11970 D43 -1.00921 -0.00230 0.00000 0.01173 0.01210 -0.99711 D44 1.11957 -0.00017 0.00000 0.01277 0.01258 1.13215 D45 -1.09420 0.00900 0.00000 0.01070 0.01039 -1.08381 D46 2.68203 0.02124 0.00000 0.04700 0.04677 2.72879 D47 -0.92241 -0.00584 0.00000 0.00084 0.00097 -0.92144 D48 -3.13618 0.00333 0.00000 -0.00123 -0.00122 -3.13740 D49 0.64005 0.01557 0.00000 0.03507 0.03516 0.67521 D50 -3.04056 0.00117 0.00000 0.01070 0.01110 -3.02946 D51 1.02885 0.01034 0.00000 0.00863 0.00892 1.03777 D52 -1.47811 0.02258 0.00000 0.04493 0.04530 -1.43281 D53 -0.02499 -0.00287 0.00000 0.00398 0.00402 -0.02097 D54 2.08407 0.00045 0.00000 0.00606 0.00604 2.09010 D55 -2.12174 0.00181 0.00000 0.00619 0.00621 -2.11553 D56 -2.12198 -0.00391 0.00000 0.00266 0.00272 -2.11926 D57 -0.01292 -0.00058 0.00000 0.00474 0.00474 -0.00818 D58 2.06446 0.00077 0.00000 0.00488 0.00491 2.06937 D59 2.08682 -0.00516 0.00000 0.00062 0.00069 2.08752 D60 -2.08731 -0.00184 0.00000 0.00270 0.00271 -2.08460 D61 -0.00992 -0.00049 0.00000 0.00284 0.00288 -0.00704 D62 -1.92155 -0.00287 0.00000 -0.00188 -0.00189 -1.92345 D63 1.25386 -0.00010 0.00000 -0.00760 -0.00790 1.24596 D64 0.32954 -0.00170 0.00000 -0.00459 -0.00487 0.32468 D65 -2.77823 0.00108 0.00000 -0.01031 -0.01087 -2.78910 D66 2.97035 -0.01187 0.00000 -0.01799 -0.01727 2.95308 D67 -0.13742 -0.00909 0.00000 -0.02372 -0.02328 -0.16070 D68 -0.02472 -0.00490 0.00000 -0.00592 -0.00601 -0.03073 D69 1.91356 -0.00495 0.00000 -0.00186 -0.00117 1.91239 D70 0.04901 -0.02251 0.00000 -0.00084 -0.00105 0.04796 D71 -2.30549 0.00965 0.00000 0.02262 0.02240 -2.28309 D72 -0.36721 0.00961 0.00000 0.02668 0.02724 -0.33997 D73 -2.23176 -0.00796 0.00000 0.02769 0.02736 -2.20440 D74 1.76807 0.00676 0.00000 -0.01238 -0.01239 1.75568 D75 -2.57684 0.00672 0.00000 -0.00832 -0.00755 -2.58438 D76 1.84180 -0.01085 0.00000 -0.00731 -0.00743 1.83437 D77 -0.09868 -0.00387 0.00000 -0.01497 -0.01566 -0.11434 D78 3.01289 -0.00595 0.00000 -0.00960 -0.01009 3.00280 D79 1.92881 -0.00485 0.00000 -0.00785 -0.00737 1.92143 D80 -1.76511 0.00861 0.00000 0.01315 0.01364 -1.75147 D81 0.36240 -0.01615 0.00000 -0.05220 -0.05219 0.31021 D82 2.95167 -0.00269 0.00000 -0.03120 -0.03117 2.92049 D83 2.97745 0.00127 0.00000 0.08090 0.07990 3.05734 D84 -0.71647 0.01473 0.00000 0.10190 0.10091 -0.61556 D85 -0.20912 0.02253 0.00000 0.06108 0.05990 -0.14921 D86 -2.73759 -0.02471 0.00000 0.01175 0.01127 -2.72632 Item Value Threshold Converged? Maximum Force 0.078523 0.000450 NO RMS Force 0.015715 0.000300 NO Maximum Displacement 0.108295 0.001800 NO RMS Displacement 0.026529 0.001200 NO Predicted change in Energy=-4.884645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051025 1.365337 -0.105002 2 6 0 3.507385 1.355618 0.031173 3 6 0 2.680846 3.685475 -0.033007 4 6 0 1.568494 2.730025 -0.141572 5 1 0 1.677909 0.782214 -0.975115 6 1 0 0.925835 2.906673 -1.031306 7 1 0 2.345985 4.747821 -0.089815 8 1 0 3.938022 0.320322 0.054236 9 6 0 3.509498 3.498308 1.209827 10 1 0 4.361192 4.228219 1.205321 11 1 0 2.886804 3.717167 2.115545 12 6 0 4.028463 2.081528 1.239232 13 1 0 5.149765 2.078563 1.241336 14 1 0 3.691479 1.542122 2.162433 15 6 0 3.666194 3.283148 -1.783891 16 6 0 2.881567 3.617856 -3.015024 17 6 0 4.209996 1.800126 -1.876797 18 8 0 2.507258 2.447807 -3.661348 19 8 0 2.583372 4.694239 -3.489032 20 6 0 3.157429 1.448645 -2.960283 21 1 0 4.372045 0.775022 -1.550417 22 8 0 3.387338 0.389169 -3.513867 23 1 0 4.003076 4.306637 -1.586899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462745 0.000000 3 C 2.405182 2.472958 0.000000 4 C 1.447946 2.382884 1.470373 0.000000 5 H 1.111910 2.165269 3.212845 2.121494 0.000000 6 H 2.121275 3.193593 2.164069 1.111684 2.254351 7 H 3.395355 3.587553 1.115319 2.163024 4.117781 8 H 2.162908 1.121524 3.593377 3.385214 2.526068 9 C 2.899222 2.445476 1.505435 2.486772 3.937748 10 H 3.905114 3.218610 2.156755 3.443526 4.881522 11 H 3.340728 3.210396 2.158634 2.794095 4.430300 12 C 2.496028 1.502622 2.450982 2.894584 3.480898 13 H 3.453044 2.164384 3.209623 3.893885 4.318213 14 H 2.804212 2.147310 3.230371 3.350614 3.804751 15 C 3.017522 2.652367 2.048993 2.720938 3.295765 16 C 3.772515 3.845607 2.989530 3.281636 3.694711 17 C 2.826562 2.081249 3.048344 3.294427 2.874133 18 O 3.745328 3.978422 3.837552 3.653730 3.267701 19 O 4.776677 4.938830 3.601557 4.011684 4.737466 20 C 3.063282 3.013292 3.714765 3.480198 2.563981 21 H 2.797290 1.893715 3.692347 3.696861 2.754886 22 O 3.789327 3.676377 4.845736 4.490009 3.085757 23 H 3.828546 3.401820 2.132771 3.240658 4.266408 6 7 8 9 10 6 H 0.000000 7 H 2.508597 0.000000 8 H 4.115930 4.707237 0.000000 9 C 3.471026 2.145720 3.408609 0.000000 10 H 4.307048 2.451209 4.095818 1.121683 0.000000 11 H 3.795388 2.493662 4.110062 1.120702 1.806517 12 C 3.932239 3.421435 2.124674 1.509124 2.172588 13 H 4.867469 4.093664 2.443141 2.169596 2.290014 14 H 4.439679 4.142400 2.449096 2.183400 2.929112 15 C 2.866650 2.599637 3.497276 3.005528 3.211163 16 C 2.875031 3.181276 4.627114 4.272934 4.513663 17 C 3.567213 3.918769 2.447994 3.591903 3.926569 18 O 3.102994 4.251108 4.514293 5.082950 5.503763 19 O 3.461681 3.407917 5.789730 4.936319 5.041306 20 C 3.290411 4.447762 3.312063 4.659923 5.150469 21 H 4.085312 4.692697 1.723381 3.972307 4.418006 22 O 4.308124 5.639716 3.611004 5.656409 6.160961 23 H 3.426075 2.276369 4.311410 2.952744 2.816184 11 12 13 14 15 11 H 0.000000 12 C 2.178676 0.000000 13 H 2.927501 1.121308 0.000000 14 H 2.319595 1.121079 1.806319 0.000000 15 C 4.000178 3.273286 3.578268 4.313384 0.000000 16 C 5.131534 4.666302 5.062682 5.636550 1.497785 17 C 4.622194 3.133971 3.268554 4.080539 1.582310 18 O 5.926873 5.144308 5.581711 6.011578 2.359189 19 O 5.697195 5.592050 5.983688 6.565272 2.463978 20 C 5.566279 4.335339 4.692526 5.151326 2.237888 21 H 4.929649 3.099540 3.177728 3.851866 2.615995 22 O 6.558688 5.085968 5.345293 5.800188 3.383149 23 H 3.911730 3.597050 3.778641 4.668739 1.095365 16 17 18 19 20 16 C 0.000000 17 C 2.522782 0.000000 18 O 1.388112 2.550182 0.000000 19 O 1.213344 3.690677 2.254316 0.000000 20 C 2.187367 1.550928 1.382946 3.338113 0.000000 21 H 3.528215 1.087944 3.275923 4.724176 1.979086 22 O 3.305915 2.312480 2.243721 4.379567 1.217294 23 H 1.942097 2.531690 3.161654 2.404975 3.281679 21 22 23 21 H 0.000000 22 O 2.230172 0.000000 23 H 3.551024 4.408956 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 6 0 -1.152154 0.893939 1.337377 2 6 0 -1.409635 1.206428 -0.068210 3 6 0 -1.314556 -1.244356 0.248241 4 6 0 -1.097616 -0.541248 1.521258 5 1 0 -0.244435 1.387874 1.747768 6 1 0 -0.160195 -0.846521 2.034962 7 1 0 -1.247279 -2.353054 0.349237 8 1 0 -1.451754 2.308655 -0.271034 9 6 0 -2.619194 -0.890586 -0.414407 10 1 0 -2.697960 -1.427196 -1.396252 11 1 0 -3.473039 -1.235594 0.224255 12 6 0 -2.668792 0.603146 -0.623593 13 1 0 -2.764742 0.839472 -1.715507 14 1 0 -3.551588 1.059242 -0.104494 15 6 0 0.354002 -0.643178 -0.777855 16 6 0 1.640882 -1.132108 -0.187732 17 6 0 0.425271 0.920693 -1.007931 18 8 0 2.335321 -0.064680 0.364724 19 8 0 2.120538 -2.246298 -0.160971 20 6 0 1.598697 1.046925 -0.001693 21 1 0 0.103268 1.956598 -0.925255 22 8 0 2.148328 2.131853 -0.053085 23 1 0 0.112786 -1.574397 -1.301753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3310455 0.7442698 0.5805749 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 462.4192264549 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000679 -0.003099 0.008529 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) = 0.188338716276 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033831068 0.080194739 -0.048048664 2 6 -0.043090497 -0.067212105 0.047710702 3 6 -0.064450376 -0.000592124 0.023959877 4 6 0.072806248 -0.038641653 -0.046700825 5 1 -0.011950316 -0.018003708 0.022421045 6 1 -0.021106751 0.007012850 0.021607280 7 1 0.007436640 -0.001681567 -0.014865900 8 1 -0.001089789 0.000447322 -0.000832255 9 6 0.012503264 0.004632302 -0.016488416 10 1 0.000268831 0.000313956 0.000938477 11 1 -0.002019372 0.000684967 -0.001313687 12 6 0.010823842 0.007100709 -0.018522912 13 1 0.000373689 -0.000712296 0.000230932 14 1 -0.001141930 -0.001122767 -0.000708528 15 6 0.044941114 -0.032751344 0.032431552 16 6 -0.004278720 -0.019391977 0.019378155 17 6 -0.140596479 0.131701683 0.015881026 18 8 -0.009090546 -0.003593385 -0.001400108 19 8 -0.008301336 0.010313729 -0.010671049 20 6 0.057924058 -0.019720377 -0.010555135 21 1 0.055097751 0.004910514 0.002853482 22 8 -0.030627914 -0.038467937 -0.031692754 23 1 0.041737520 -0.005421529 0.014387706 ------------------------------------------------------------------- Cartesian Forces: Max 0.140596479 RMS 0.036198287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063999162 RMS 0.012999896 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 --- -0.11019 -0.02521 -0.00337 -0.00110 0.00045 Eigenvalues --- 0.00308 0.00497 0.00768 0.01141 0.01298 Eigenvalues --- 0.01535 0.01977 0.02100 0.02405 0.02770 Eigenvalues --- 0.02998 0.03384 0.03510 0.03557 0.03710 Eigenvalues --- 0.03774 0.03972 0.04263 0.04357 0.04774 Eigenvalues --- 0.05287 0.05588 0.06126 0.06702 0.07195 Eigenvalues --- 0.07358 0.07723 0.09320 0.10109 0.11198 Eigenvalues --- 0.13149 0.13441 0.14130 0.15940 0.20044 Eigenvalues --- 0.22122 0.23638 0.24799 0.25898 0.28639 Eigenvalues --- 0.31528 0.32230 0.32245 0.32283 0.32371 Eigenvalues --- 0.32550 0.33579 0.34090 0.35052 0.36660 Eigenvalues --- 0.37200 0.37792 0.40446 0.45743 0.49258 Eigenvalues --- 0.53635 1.29109 1.37265 Eigenvectors required to have negative eigenvalues: R6 R10 R18 A44 A42 1 -0.52965 -0.49689 0.34560 0.21116 0.19071 D83 R2 D84 R1 R7 1 0.17479 -0.17394 0.16800 0.16433 0.16169 RFO step: Lambda0=2.218098863D-03 Lambda=-1.22008837D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.05076021 RMS(Int)= 0.00148003 Iteration 2 RMS(Cart)= 0.00165728 RMS(Int)= 0.00067701 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00067700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76419 -0.02941 0.00000 -0.01203 -0.01182 2.75237 R2 2.73622 -0.02670 0.00000 -0.04142 -0.04122 2.69500 R3 2.10121 -0.00409 0.00000 -0.00448 -0.00448 2.09673 R4 2.11937 -0.00085 0.00000 0.00082 0.00082 2.12020 R5 2.83954 -0.01084 0.00000 -0.00999 -0.00950 2.83004 R6 3.93299 0.00563 0.00000 0.00567 0.00536 3.93835 R7 2.77860 -0.02495 0.00000 0.01091 0.01085 2.78945 R8 2.10765 -0.00308 0.00000 -0.00062 -0.00062 2.10703 R9 2.84486 -0.01015 0.00000 0.00008 -0.00013 2.84473 R10 3.87204 -0.02228 0.00000 -0.18773 -0.18773 3.68431 R11 2.10078 -0.00398 0.00000 -0.00379 -0.00379 2.09699 R12 2.11967 0.00040 0.00000 0.00027 0.00027 2.11994 R13 2.11782 0.00019 0.00000 0.00036 0.00036 2.11818 R14 2.85183 -0.00480 0.00000 0.00350 0.00393 2.85576 R15 2.11897 0.00038 0.00000 0.00026 0.00026 2.11923 R16 2.11853 0.00030 0.00000 0.00118 0.00118 2.11971 R17 2.83040 0.00654 0.00000 0.00786 0.00785 2.83826 R18 2.99013 -0.06400 0.00000 -0.13307 -0.13435 2.85578 R19 2.06994 0.01036 0.00000 0.01186 0.01186 2.08179 R20 2.62315 0.00312 0.00000 0.00769 0.00818 2.63133 R21 2.29289 0.01536 0.00000 0.00289 0.00289 2.29577 R22 2.93083 0.02542 0.00000 0.01215 0.01205 2.94287 R23 2.05592 0.00444 0.00000 0.00362 0.00362 2.05954 R24 2.61339 -0.00440 0.00000 -0.00003 0.00034 2.61373 R25 2.30035 0.04211 0.00000 0.00489 0.00489 2.30525 A1 1.91815 0.00394 0.00000 0.00429 0.00483 1.92298 A2 1.98610 0.01115 0.00000 0.02155 0.02100 2.00709 A3 1.94195 0.00265 0.00000 0.01033 0.00955 1.95150 A4 1.97180 0.00746 0.00000 0.00503 0.00488 1.97668 A5 2.00083 0.01264 0.00000 0.02492 0.02341 2.02424 A6 1.82281 -0.01369 0.00000 -0.02472 -0.02598 1.79683 A7 1.87158 -0.00586 0.00000 0.00536 0.00616 1.87773 A8 1.65729 0.01358 0.00000 0.05700 0.05801 1.71529 A9 2.11389 -0.01300 0.00000 -0.06162 -0.06170 2.05218 A10 1.96931 0.00834 0.00000 0.00388 0.00383 1.97313 A11 1.97859 0.00889 0.00000 -0.00122 -0.00185 1.97673 A12 1.74479 -0.00973 0.00000 0.00019 0.00083 1.74562 A13 1.90259 -0.00112 0.00000 -0.00659 -0.00620 1.89638 A14 1.86282 0.00071 0.00000 0.01027 0.01017 1.87299 A15 2.00021 -0.00789 0.00000 -0.00510 -0.00537 1.99484 A16 1.93742 0.00714 0.00000 0.01551 0.01558 1.95300 A17 1.94188 0.00261 0.00000 0.02303 0.02226 1.96414 A18 1.97488 0.00937 0.00000 0.01038 0.00968 1.98456 A19 1.91105 -0.00030 0.00000 -0.00528 -0.00518 1.90587 A20 1.91461 -0.00026 0.00000 -0.00019 -0.00024 1.91437 A21 1.89874 -0.00083 0.00000 0.00712 0.00700 1.90573 A22 1.87345 -0.00009 0.00000 0.00052 0.00051 1.87396 A23 1.92824 0.00298 0.00000 0.00509 0.00516 1.93340 A24 1.93763 -0.00150 0.00000 -0.00745 -0.00745 1.93018 A25 1.89507 -0.00120 0.00000 -0.00377 -0.00318 1.89189 A26 1.92518 0.00209 0.00000 0.00726 0.00699 1.93216 A27 1.90221 -0.00246 0.00000 -0.00669 -0.00677 1.89545 A28 1.92453 0.00201 0.00000 -0.00059 -0.00070 1.92383 A29 1.94377 -0.00037 0.00000 0.00349 0.00323 1.94700 A30 1.87315 -0.00005 0.00000 0.00043 0.00054 1.87369 A31 1.98951 -0.01588 0.00000 -0.07087 -0.06948 1.92002 A32 1.98174 0.01154 0.00000 0.02719 0.02626 2.00801 A33 1.38040 0.00264 0.00000 0.03598 0.03821 1.41861 A34 1.91901 -0.00285 0.00000 0.00538 0.00452 1.92354 A35 1.67110 0.01382 0.00000 0.01956 0.02117 1.69226 A36 2.46644 -0.01393 0.00000 -0.03814 -0.03901 2.42743 A37 1.91306 0.00793 0.00000 -0.00015 -0.00052 1.91254 A38 2.27588 0.00435 0.00000 0.01245 0.01253 2.28841 A39 2.09392 -0.01234 0.00000 -0.01286 -0.01282 2.08111 A40 1.60113 0.00278 0.00000 0.02674 0.02838 1.62950 A41 1.94220 -0.00286 0.00000 -0.06939 -0.07021 1.87199 A42 1.13075 0.01213 0.00000 -0.03654 -0.03538 1.09538 A43 1.59098 0.02287 0.00000 0.04523 0.04661 1.63759 A44 2.73052 0.01557 0.00000 -0.00491 -0.00651 2.72401 A45 1.66808 -0.01936 0.00000 -0.01149 -0.01244 1.65565 A46 1.81953 -0.00270 0.00000 -0.00112 -0.00103 1.81851 A47 2.10538 -0.02043 0.00000 -0.03780 -0.03855 2.06682 A48 1.96792 0.05578 0.00000 0.05564 0.05567 2.02359 A49 2.07954 -0.02509 0.00000 0.00407 0.00424 2.08377 D1 -3.13126 -0.00220 0.00000 0.00972 0.01007 -3.12118 D2 1.00057 -0.01057 0.00000 -0.02189 -0.02228 0.97830 D3 -1.35292 0.00926 0.00000 0.06453 0.06519 -1.28773 D4 -0.94026 0.01295 0.00000 0.04328 0.04359 -0.89667 D5 -3.09162 0.00457 0.00000 0.01167 0.01125 -3.08037 D6 0.83808 0.02441 0.00000 0.09809 0.09871 0.93679 D7 0.00108 0.00025 0.00000 0.01160 0.01115 0.01224 D8 2.21705 0.02019 0.00000 0.05518 0.05523 2.27229 D9 -2.21489 -0.01929 0.00000 -0.02753 -0.02783 -2.24273 D10 0.00108 0.00066 0.00000 0.01605 0.01625 0.01732 D11 -0.97531 0.01445 0.00000 0.02548 0.02585 -0.94946 D12 -3.08599 0.01146 0.00000 0.02413 0.02444 -3.06154 D13 1.14492 0.01178 0.00000 0.02338 0.02380 1.16873 D14 3.10365 0.00018 0.00000 -0.00340 -0.00338 3.10028 D15 0.99298 -0.00281 0.00000 -0.00475 -0.00478 0.98820 D16 -1.05930 -0.00249 0.00000 -0.00550 -0.00543 -1.06472 D17 1.23561 -0.00624 0.00000 -0.04855 -0.04879 1.18683 D18 -0.87506 -0.00923 0.00000 -0.04989 -0.05020 -0.92526 D19 -2.92733 -0.00891 0.00000 -0.05064 -0.05084 -2.97817 D20 1.20028 -0.00229 0.00000 -0.03485 -0.03362 1.16666 D21 -0.40401 -0.02781 0.00000 -0.09086 -0.08851 -0.49252 D22 -1.90659 -0.01145 0.00000 -0.09642 -0.09658 -2.00317 D23 -3.07103 0.00703 0.00000 -0.01634 -0.01590 -3.08693 D24 1.60787 -0.01850 0.00000 -0.07236 -0.07079 1.53708 D25 0.10529 -0.00214 0.00000 -0.07792 -0.07886 0.02643 D26 -1.08905 0.00467 0.00000 0.00785 0.00689 -1.08216 D27 -2.69334 -0.02086 0.00000 -0.04817 -0.04800 -2.74134 D28 2.08727 -0.00450 0.00000 -0.05373 -0.05607 2.03120 D29 3.11048 -0.00145 0.00000 0.02180 0.02188 3.13236 D30 0.91275 -0.01805 0.00000 -0.02972 -0.02975 0.88300 D31 -0.99918 0.01100 0.00000 0.01504 0.01508 -0.98411 D32 3.08628 -0.00559 0.00000 -0.03648 -0.03655 3.04973 D33 1.13780 -0.00017 0.00000 0.00849 0.00831 1.14610 D34 -1.05993 -0.01677 0.00000 -0.04303 -0.04332 -1.10325 D35 3.09981 -0.01063 0.00000 -0.01210 -0.01196 3.08784 D36 -1.13167 -0.01106 0.00000 -0.01469 -0.01452 -1.14619 D37 0.99092 -0.01359 0.00000 -0.01949 -0.01943 0.97149 D38 -0.97416 0.00618 0.00000 -0.01311 -0.01319 -0.98736 D39 1.07755 0.00575 0.00000 -0.01570 -0.01575 1.06180 D40 -3.08305 0.00322 0.00000 -0.02050 -0.02066 -3.10371 D41 1.11178 0.00110 0.00000 -0.00806 -0.00815 1.10363 D42 -3.11970 0.00067 0.00000 -0.01064 -0.01071 -3.13041 D43 -0.99711 -0.00186 0.00000 -0.01545 -0.01562 -1.01273 D44 1.13215 -0.00008 0.00000 -0.03372 -0.03329 1.09885 D45 -1.08381 0.00770 0.00000 -0.00295 -0.00200 -1.08581 D46 2.72879 0.01929 0.00000 0.01666 0.01553 2.74433 D47 -0.92144 -0.00534 0.00000 -0.04174 -0.04157 -0.96301 D48 -3.13740 0.00244 0.00000 -0.01097 -0.01028 3.13551 D49 0.67521 0.01404 0.00000 0.00864 0.00726 0.68247 D50 -3.02946 0.00049 0.00000 -0.03755 -0.03759 -3.06705 D51 1.03777 0.00827 0.00000 -0.00679 -0.00630 1.03147 D52 -1.43281 0.01987 0.00000 0.01283 0.01124 -1.42157 D53 -0.02097 -0.00266 0.00000 -0.01306 -0.01283 -0.03380 D54 2.09010 0.00038 0.00000 -0.00688 -0.00668 2.08342 D55 -2.11553 0.00139 0.00000 -0.00450 -0.00439 -2.11992 D56 -2.11926 -0.00359 0.00000 -0.01416 -0.01409 -2.13334 D57 -0.00818 -0.00056 0.00000 -0.00798 -0.00793 -0.01612 D58 2.06937 0.00046 0.00000 -0.00560 -0.00565 2.06372 D59 2.08752 -0.00446 0.00000 -0.01333 -0.01327 2.07425 D60 -2.08460 -0.00142 0.00000 -0.00715 -0.00711 -2.09171 D61 -0.00704 -0.00041 0.00000 -0.00477 -0.00483 -0.01187 D62 -1.92345 -0.00281 0.00000 -0.00124 -0.00193 -1.92538 D63 1.24596 0.00007 0.00000 0.02324 0.02288 1.26884 D64 0.32468 -0.00255 0.00000 -0.01772 -0.01784 0.30684 D65 -2.78910 0.00033 0.00000 0.00675 0.00697 -2.78213 D66 2.95308 -0.01125 0.00000 -0.04712 -0.04770 2.90537 D67 -0.16070 -0.00838 0.00000 -0.02264 -0.02289 -0.18359 D68 -0.03073 -0.00359 0.00000 0.01741 0.01689 -0.01385 D69 1.91239 -0.00543 0.00000 -0.04933 -0.04889 1.86350 D70 0.04796 -0.02112 0.00000 -0.12459 -0.12373 -0.07577 D71 -2.28309 0.01106 0.00000 0.08724 0.08641 -2.19668 D72 -0.33997 0.00922 0.00000 0.02050 0.02063 -0.31934 D73 -2.20440 -0.00647 0.00000 -0.05476 -0.05421 -2.25861 D74 1.75568 0.00687 0.00000 0.09044 0.08893 1.84462 D75 -2.58438 0.00502 0.00000 0.02370 0.02316 -2.56122 D76 1.83437 -0.01067 0.00000 -0.05156 -0.05168 1.78269 D77 -0.11434 -0.00394 0.00000 0.00523 0.00469 -0.10965 D78 3.00280 -0.00620 0.00000 -0.01584 -0.01628 2.98651 D79 1.92143 -0.00339 0.00000 0.01611 0.01456 1.93599 D80 -1.75147 0.00961 0.00000 0.06032 0.05908 -1.69239 D81 0.31021 -0.01520 0.00000 -0.02777 -0.02747 0.28275 D82 2.92049 -0.00221 0.00000 0.01643 0.01705 2.93755 D83 3.05734 0.00243 0.00000 -0.02252 -0.02248 3.03487 D84 -0.61556 0.01543 0.00000 0.02169 0.02204 -0.59352 D85 -0.14921 0.01899 0.00000 0.02712 0.02659 -0.12262 D86 -2.72632 -0.01869 0.00000 -0.03385 -0.03406 -2.76038 Item Value Threshold Converged? Maximum Force 0.063999 0.000450 NO RMS Force 0.013000 0.000300 NO Maximum Displacement 0.179542 0.001800 NO RMS Displacement 0.050835 0.001200 NO Predicted change in Energy=-4.950874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048759 1.371497 -0.160733 2 6 0 3.492445 1.330241 0.027494 3 6 0 2.714889 3.681205 -0.093078 4 6 0 1.598908 2.723493 -0.220704 5 1 0 1.669933 0.772693 -1.014552 6 1 0 0.944120 2.915450 -1.095799 7 1 0 2.385532 4.745081 -0.146890 8 1 0 3.905181 0.287499 0.061108 9 6 0 3.521664 3.489873 1.163361 10 1 0 4.380465 4.211644 1.163818 11 1 0 2.888063 3.723088 2.058102 12 6 0 4.019577 2.064245 1.221712 13 1 0 5.140779 2.045393 1.235612 14 1 0 3.664640 1.541371 2.148446 15 6 0 3.686599 3.290729 -1.737598 16 6 0 2.830188 3.611403 -2.929049 17 6 0 4.223498 1.882156 -1.844499 18 8 0 2.456462 2.431114 -3.566338 19 8 0 2.489005 4.676120 -3.404322 20 6 0 3.164781 1.447247 -2.900511 21 1 0 4.436656 0.868811 -1.504658 22 8 0 3.369705 0.379181 -3.453101 23 1 0 4.059129 4.312506 -1.562095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456489 0.000000 3 C 2.404799 2.479145 0.000000 4 C 1.426133 2.363944 1.476115 0.000000 5 H 1.109542 2.172158 3.224980 2.107335 0.000000 6 H 2.116215 3.204471 2.174271 1.109678 2.263805 7 H 3.390380 3.593994 1.114990 2.170494 4.128533 8 H 2.161150 1.121959 3.599695 3.366360 2.527606 9 C 2.900033 2.440298 1.505367 2.489973 3.944019 10 H 3.906114 3.222157 2.152974 3.445077 4.890672 11 H 3.340306 3.195992 2.158545 2.802511 4.430562 12 C 2.505032 1.497594 2.458748 2.893927 3.491392 13 H 3.458974 2.165178 3.213446 3.889155 4.327791 14 H 2.823516 2.138380 3.241195 3.358204 3.817628 15 C 2.975311 2.645138 1.949651 2.642191 3.306092 16 C 3.645735 3.792549 2.839172 3.104765 3.615213 17 C 2.797379 2.084083 2.929155 3.198910 2.905239 18 O 3.589869 3.898822 3.700412 3.466143 3.143343 19 O 4.651367 4.896851 3.464854 3.839328 4.649583 20 C 2.959328 2.948604 3.615889 3.355909 2.499287 21 H 2.785835 1.857940 3.587004 3.625078 2.811441 22 O 3.683650 3.610280 4.756249 4.368056 2.998433 23 H 3.828176 3.426634 2.088907 3.221331 4.305617 6 7 8 9 10 6 H 0.000000 7 H 2.515084 0.000000 8 H 4.124614 4.714088 0.000000 9 C 3.475270 2.140817 3.408408 0.000000 10 H 4.312129 2.445867 4.103752 1.121826 0.000000 11 H 3.791871 2.481732 4.101925 1.120894 1.807123 12 C 3.943837 3.424917 2.125304 1.511204 2.178283 13 H 4.878977 4.097683 2.448745 2.171008 2.296928 14 H 4.451342 4.143482 2.446843 2.188034 2.934664 15 C 2.841467 2.517590 3.507494 2.912460 3.122139 16 C 2.720737 3.036997 4.598368 4.152195 4.417602 17 C 3.518887 3.802147 2.505113 3.482031 3.808034 18 O 2.936891 4.129418 4.455585 4.962427 5.407999 19 O 3.288755 3.259804 5.768427 4.830868 4.966011 20 C 3.216200 4.366390 3.265638 4.562317 5.063453 21 H 4.068624 4.590872 1.752715 3.850389 4.277669 22 O 4.227647 5.564235 3.555953 5.568772 6.084847 23 H 3.445647 2.234021 4.342714 2.897188 2.746640 11 12 13 14 15 11 H 0.000000 12 C 2.175232 0.000000 13 H 2.926753 1.121446 0.000000 14 H 2.317569 1.121701 1.807288 0.000000 15 C 3.902811 3.220661 3.536308 4.261699 0.000000 16 C 4.988737 4.586629 5.013543 5.546377 1.501941 17 C 4.516936 3.078375 3.217939 4.046241 1.511214 18 O 5.787038 5.050084 5.514804 5.908477 2.365685 19 O 5.559280 5.528538 5.956644 6.483980 2.476188 20 C 5.462954 4.254890 4.622754 5.074514 2.241225 21 H 4.820612 3.006012 3.064182 3.793878 2.546082 22 O 6.464291 5.011553 5.281761 5.728439 3.394185 23 H 3.850277 3.578522 3.759910 4.647894 1.101638 16 17 18 19 20 16 C 0.000000 17 C 2.471408 0.000000 18 O 1.392441 2.527549 0.000000 19 O 1.214871 3.639746 2.251080 0.000000 20 C 2.190055 1.557302 1.383126 3.337083 0.000000 21 H 3.483022 1.089861 3.257681 4.679495 1.975009 22 O 3.318580 2.361250 2.248837 4.386536 1.219884 23 H 1.967334 2.452217 3.182007 2.447715 3.286476 21 22 23 21 H 0.000000 22 O 2.274765 0.000000 23 H 3.464803 4.418400 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 6 0 -1.057665 0.871519 1.351868 2 6 0 -1.400137 1.217337 -0.020896 3 6 0 -1.227697 -1.243949 0.220963 4 6 0 -0.967519 -0.544589 1.494587 5 1 0 -0.160009 1.384446 1.754612 6 1 0 -0.029469 -0.862795 1.994780 7 1 0 -1.152839 -2.352963 0.308635 8 1 0 -1.464203 2.323660 -0.196221 9 6 0 -2.561249 -0.897809 -0.385632 10 1 0 -2.664088 -1.420138 -1.373098 11 1 0 -3.385364 -1.269530 0.276985 12 6 0 -2.653993 0.600488 -0.559535 13 1 0 -2.788644 0.857498 -1.642796 14 1 0 -3.529910 1.026493 -0.003206 15 6 0 0.307329 -0.639085 -0.817773 16 6 0 1.579913 -1.122814 -0.183451 17 6 0 0.374418 0.852504 -1.051069 18 8 0 2.269538 -0.042846 0.361507 19 8 0 2.074995 -2.230949 -0.130142 20 6 0 1.544304 1.062562 -0.044872 21 1 0 0.027104 1.884545 -1.005658 22 8 0 2.085742 2.155247 -0.076527 23 1 0 0.078994 -1.559815 -1.377886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3360917 0.7810784 0.6033106 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 465.9728413338 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000940 -0.008190 -0.003267 Ang= 1.02 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) = 0.141073737463 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030953441 0.069210342 -0.043610482 2 6 -0.033474940 -0.064822486 0.039772108 3 6 -0.053694588 -0.003967684 0.012697684 4 6 0.059896578 -0.029228515 -0.040780820 5 1 -0.012006728 -0.018582152 0.021534537 6 1 -0.020308033 0.007667769 0.020280016 7 1 0.005498042 -0.001200249 -0.013298962 8 1 -0.001094647 0.000741043 -0.002963404 9 6 0.012012807 0.004057053 -0.012532532 10 1 0.000502962 -0.000286081 0.001144941 11 1 -0.001817089 0.000907925 -0.001310228 12 6 0.008795597 0.008200714 -0.015605893 13 1 0.000080300 -0.000937959 -0.000098338 14 1 -0.000825453 -0.000224415 -0.000174024 15 6 0.030750306 0.002419380 0.039739432 16 6 -0.004006175 -0.014203366 0.011126122 17 6 -0.132237250 0.080146800 0.015756642 18 8 -0.007728827 -0.001364707 0.000933054 19 8 -0.007483188 0.006545154 -0.006695105 20 6 0.057500556 -0.020036831 -0.015528644 21 1 0.056813594 0.008032384 0.001899325 22 8 -0.028195470 -0.026815095 -0.019806757 23 1 0.040068204 -0.006259022 0.007521329 ------------------------------------------------------------------- Cartesian Forces: Max 0.132237250 RMS 0.030592832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045376453 RMS 0.010343932 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 --- -0.11428 -0.02965 -0.00489 -0.00161 0.00050 Eigenvalues --- 0.00388 0.00722 0.00922 0.01090 0.01331 Eigenvalues --- 0.01485 0.01818 0.02101 0.02638 0.02756 Eigenvalues --- 0.03236 0.03450 0.03547 0.03669 0.03720 Eigenvalues --- 0.03955 0.04144 0.04287 0.04504 0.05202 Eigenvalues --- 0.05563 0.06045 0.06649 0.07167 0.07294 Eigenvalues --- 0.07357 0.07669 0.09514 0.10084 0.11695 Eigenvalues --- 0.13088 0.13350 0.14050 0.15863 0.19928 Eigenvalues --- 0.22133 0.23845 0.24792 0.26117 0.28630 Eigenvalues --- 0.31526 0.32207 0.32234 0.32276 0.32370 Eigenvalues --- 0.32548 0.33579 0.34084 0.35101 0.36648 Eigenvalues --- 0.37194 0.37787 0.40423 0.45750 0.49167 Eigenvalues --- 0.53735 1.29106 1.37241 Eigenvectors required to have negative eigenvalues: R10 R6 R18 A44 R2 1 -0.55263 -0.49622 0.32195 0.18796 -0.18107 R7 A42 R1 D84 D83 1 0.16254 0.16000 0.15829 0.15656 0.14738 RFO step: Lambda0=1.112291950D-03 Lambda=-9.36417449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.04485036 RMS(Int)= 0.00300022 Iteration 2 RMS(Cart)= 0.00194195 RMS(Int)= 0.00176892 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00176881 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00176881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75237 -0.02062 0.00000 -0.06103 -0.06022 2.69215 R2 2.69500 -0.01609 0.00000 0.00402 0.00631 2.70131 R3 2.09673 -0.00244 0.00000 -0.00422 -0.00422 2.09251 R4 2.12020 -0.00118 0.00000 -0.00836 -0.00836 2.11184 R5 2.83004 -0.00708 0.00000 -0.00843 -0.00762 2.82243 R6 3.93835 0.00275 0.00000 0.15452 0.15418 4.09253 R7 2.78945 -0.01957 0.00000 -0.05251 -0.05158 2.73787 R8 2.10703 -0.00213 0.00000 -0.00156 -0.00156 2.10547 R9 2.84473 -0.00624 0.00000 -0.00197 -0.00306 2.84167 R10 3.68431 -0.02448 0.00000 -0.07277 -0.07342 3.61089 R11 2.09699 -0.00268 0.00000 -0.00412 -0.00412 2.09287 R12 2.11994 0.00020 0.00000 -0.00028 -0.00028 2.11967 R13 2.11818 0.00017 0.00000 0.00114 0.00114 2.11933 R14 2.85576 -0.00238 0.00000 0.00652 0.00609 2.86185 R15 2.11923 0.00009 0.00000 -0.00016 -0.00016 2.11906 R16 2.11971 0.00022 0.00000 0.00181 0.00181 2.12152 R17 2.83826 0.00613 0.00000 0.00978 0.00965 2.84791 R18 2.85578 -0.03479 0.00000 -0.05495 -0.05732 2.79846 R19 2.08179 0.00894 0.00000 0.01159 0.01159 2.09339 R20 2.63133 0.00300 0.00000 0.00043 0.00114 2.63248 R21 2.29577 0.01046 0.00000 0.00445 0.00445 2.30022 R22 2.94287 0.01863 0.00000 -0.02188 -0.02230 2.92058 R23 2.05954 0.00424 0.00000 -0.00189 -0.00189 2.05765 R24 2.61373 0.00023 0.00000 0.00729 0.00776 2.62148 R25 2.30525 0.02771 0.00000 0.00320 0.00320 2.30845 A1 1.92298 0.00474 0.00000 0.02506 0.02490 1.94788 A2 2.00709 0.00909 0.00000 0.03544 0.03335 2.04044 A3 1.95150 0.00291 0.00000 0.01835 0.01637 1.96787 A4 1.97668 0.00700 0.00000 0.02415 0.02419 2.00087 A5 2.02424 0.00798 0.00000 0.02670 0.02321 2.04744 A6 1.79683 -0.01013 0.00000 -0.02654 -0.02905 1.76778 A7 1.87773 -0.00293 0.00000 0.02601 0.02508 1.90282 A8 1.71529 0.01175 0.00000 0.03209 0.03317 1.74847 A9 2.05218 -0.01301 0.00000 -0.08371 -0.08191 1.97027 A10 1.97313 0.00632 0.00000 0.02063 0.02099 1.99412 A11 1.97673 0.00574 0.00000 0.01332 0.01177 1.98851 A12 1.74562 -0.00483 0.00000 -0.00620 -0.00539 1.74023 A13 1.89638 0.00064 0.00000 0.00867 0.00831 1.90469 A14 1.87299 -0.00043 0.00000 -0.01419 -0.01446 1.85853 A15 1.99484 -0.00812 0.00000 -0.02507 -0.02495 1.96989 A16 1.95300 0.00590 0.00000 0.01799 0.01825 1.97125 A17 1.96414 0.00304 0.00000 0.02338 0.02143 1.98557 A18 1.98456 0.00763 0.00000 0.03041 0.02905 2.01361 A19 1.90587 -0.00037 0.00000 -0.00386 -0.00376 1.90211 A20 1.91437 -0.00084 0.00000 -0.00518 -0.00488 1.90949 A21 1.90573 0.00082 0.00000 0.01552 0.01479 1.92052 A22 1.87396 0.00017 0.00000 0.00087 0.00075 1.87471 A23 1.93340 0.00236 0.00000 0.00502 0.00532 1.93872 A24 1.93018 -0.00216 0.00000 -0.01276 -0.01265 1.91754 A25 1.89189 0.00051 0.00000 0.01109 0.01232 1.90421 A26 1.93216 0.00096 0.00000 0.00163 0.00123 1.93339 A27 1.89545 -0.00198 0.00000 -0.00720 -0.00758 1.88787 A28 1.92383 0.00192 0.00000 0.00080 0.00039 1.92422 A29 1.94700 -0.00167 0.00000 -0.00755 -0.00789 1.93911 A30 1.87369 0.00020 0.00000 0.00092 0.00112 1.87481 A31 1.92002 -0.01091 0.00000 -0.02527 -0.02416 1.89587 A32 2.00801 0.00782 0.00000 0.03488 0.03382 2.04183 A33 1.41861 0.00642 0.00000 0.04474 0.04783 1.46644 A34 1.92354 -0.00384 0.00000 -0.01934 -0.02053 1.90301 A35 1.69226 0.01350 0.00000 0.04425 0.04386 1.73612 A36 2.42743 -0.01394 0.00000 -0.07160 -0.07173 2.35569 A37 1.91254 0.00440 0.00000 0.00272 0.00231 1.91485 A38 2.28841 0.00421 0.00000 0.01360 0.01377 2.30218 A39 2.08111 -0.00871 0.00000 -0.01702 -0.01688 2.06423 A40 1.62950 0.00283 0.00000 0.00057 0.00072 1.63022 A41 1.87199 -0.00258 0.00000 -0.03266 -0.03047 1.84152 A42 1.09538 0.01106 0.00000 -0.05637 -0.05145 1.04393 A43 1.63759 0.01763 0.00000 0.05372 0.05649 1.69407 A44 2.72401 0.01342 0.00000 -0.06107 -0.06471 2.65930 A45 1.65565 -0.01474 0.00000 0.03014 0.03382 1.68947 A46 1.81851 0.00232 0.00000 0.01451 0.01466 1.83317 A47 2.06682 -0.01679 0.00000 -0.03742 -0.03946 2.02737 A48 2.02359 0.04538 0.00000 0.07395 0.07429 2.09789 A49 2.08377 -0.01999 0.00000 -0.00362 -0.00444 2.07933 D1 -3.12118 -0.00189 0.00000 0.01880 0.01841 -3.10277 D2 0.97830 -0.01098 0.00000 -0.06276 -0.06377 0.91453 D3 -1.28773 0.00890 0.00000 0.05061 0.04981 -1.23793 D4 -0.89667 0.01368 0.00000 0.09488 0.09546 -0.80120 D5 -3.08037 0.00459 0.00000 0.01332 0.01328 -3.06709 D6 0.93679 0.02447 0.00000 0.12669 0.12686 1.06364 D7 0.01224 0.00062 0.00000 0.01629 0.01533 0.02757 D8 2.27229 0.01893 0.00000 0.09420 0.09423 2.36651 D9 -2.24273 -0.01778 0.00000 -0.06643 -0.06741 -2.31013 D10 0.01732 0.00054 0.00000 0.01148 0.01148 0.02881 D11 -0.94946 0.01383 0.00000 0.06190 0.06271 -0.88675 D12 -3.06154 0.01054 0.00000 0.05281 0.05345 -3.00809 D13 1.16873 0.01094 0.00000 0.05509 0.05594 1.22467 D14 3.10028 0.00059 0.00000 -0.01434 -0.01477 3.08551 D15 0.98820 -0.00269 0.00000 -0.02343 -0.02402 0.96417 D16 -1.06472 -0.00230 0.00000 -0.02115 -0.02154 -1.08626 D17 1.18683 -0.00525 0.00000 -0.02784 -0.02806 1.15876 D18 -0.92526 -0.00854 0.00000 -0.03693 -0.03732 -0.96258 D19 -2.97817 -0.00814 0.00000 -0.03465 -0.03483 -3.01301 D20 1.16666 -0.00363 0.00000 -0.06151 -0.05694 1.10972 D21 -0.49252 -0.02283 0.00000 -0.11532 -0.11341 -0.60593 D22 -2.00317 -0.01066 0.00000 -0.14891 -0.15426 -2.15742 D23 -3.08693 0.00487 0.00000 -0.03264 -0.02893 -3.11587 D24 1.53708 -0.01432 0.00000 -0.08644 -0.08541 1.45167 D25 0.02643 -0.00216 0.00000 -0.12004 -0.12625 -0.09982 D26 -1.08216 0.00368 0.00000 -0.01454 -0.01256 -1.09473 D27 -2.74134 -0.01551 0.00000 -0.06834 -0.06904 -2.81038 D28 2.03120 -0.00335 0.00000 -0.10194 -0.10988 1.92132 D29 3.13236 -0.00058 0.00000 -0.00029 0.00035 3.13271 D30 0.88300 -0.01671 0.00000 -0.07539 -0.07578 0.80722 D31 -0.98411 0.01002 0.00000 0.03884 0.03951 -0.94459 D32 3.04973 -0.00611 0.00000 -0.03626 -0.03662 3.01310 D33 1.14610 0.00013 0.00000 0.01157 0.01208 1.15818 D34 -1.10325 -0.01600 0.00000 -0.06354 -0.06406 -1.16731 D35 3.08784 -0.00827 0.00000 -0.03268 -0.03285 3.05499 D36 -1.14619 -0.00877 0.00000 -0.03686 -0.03691 -1.18310 D37 0.97149 -0.01145 0.00000 -0.04604 -0.04629 0.92520 D38 -0.98736 0.00478 0.00000 0.01108 0.01108 -0.97627 D39 1.06180 0.00428 0.00000 0.00689 0.00702 1.06882 D40 -3.10371 0.00161 0.00000 -0.00229 -0.00236 -3.10606 D41 1.10363 -0.00057 0.00000 -0.01706 -0.01724 1.08639 D42 -3.13041 -0.00107 0.00000 -0.02124 -0.02130 3.13148 D43 -1.01273 -0.00374 0.00000 -0.03042 -0.03068 -1.04340 D44 1.09885 -0.00133 0.00000 -0.03937 -0.03868 1.06017 D45 -1.08581 0.00683 0.00000 -0.01938 -0.01660 -1.10242 D46 2.74433 0.01680 0.00000 0.02708 0.02642 2.77075 D47 -0.96301 -0.00602 0.00000 -0.05428 -0.05428 -1.01728 D48 3.13551 0.00213 0.00000 -0.03429 -0.03220 3.10331 D49 0.68247 0.01210 0.00000 0.01217 0.01082 0.69329 D50 -3.06705 -0.00142 0.00000 -0.03943 -0.03971 -3.10676 D51 1.03147 0.00674 0.00000 -0.01944 -0.01763 1.01384 D52 -1.42157 0.01670 0.00000 0.02702 0.02539 -1.39618 D53 -0.03380 -0.00194 0.00000 -0.00663 -0.00661 -0.04041 D54 2.08342 0.00073 0.00000 0.00289 0.00306 2.08648 D55 -2.11992 0.00118 0.00000 -0.00028 -0.00033 -2.12025 D56 -2.13334 -0.00349 0.00000 -0.01496 -0.01500 -2.14834 D57 -0.01612 -0.00082 0.00000 -0.00545 -0.00533 -0.02144 D58 2.06372 -0.00037 0.00000 -0.00862 -0.00871 2.05501 D59 2.07425 -0.00382 0.00000 -0.01107 -0.01121 2.06304 D60 -2.09171 -0.00114 0.00000 -0.00155 -0.00154 -2.09325 D61 -0.01187 -0.00070 0.00000 -0.00472 -0.00492 -0.01679 D62 -1.92538 -0.00190 0.00000 -0.03714 -0.03634 -1.96171 D63 1.26884 0.00065 0.00000 -0.02029 -0.01942 1.24942 D64 0.30684 -0.00278 0.00000 -0.02515 -0.02537 0.28147 D65 -2.78213 -0.00023 0.00000 -0.00830 -0.00846 -2.79058 D66 2.90537 -0.01264 0.00000 -0.09846 -0.09946 2.80591 D67 -0.18359 -0.01009 0.00000 -0.08161 -0.08255 -0.26614 D68 -0.01385 -0.00292 0.00000 0.03628 0.03342 0.01957 D69 1.86350 -0.00381 0.00000 0.00793 0.00788 1.87138 D70 -0.07577 -0.02059 0.00000 -0.14529 -0.14019 -0.21596 D71 -2.19668 0.00892 0.00000 0.05931 0.05730 -2.13938 D72 -0.31934 0.00803 0.00000 0.03096 0.03176 -0.28758 D73 -2.25861 -0.00875 0.00000 -0.12225 -0.11631 -2.37491 D74 1.84462 0.00717 0.00000 0.10145 0.09642 1.94103 D75 -2.56122 0.00628 0.00000 0.07310 0.07088 -2.49035 D76 1.78269 -0.01050 0.00000 -0.08012 -0.07719 1.70550 D77 -0.10965 -0.00463 0.00000 -0.00510 -0.00562 -0.11526 D78 2.98651 -0.00644 0.00000 -0.01867 -0.01894 2.96758 D79 1.93599 -0.00515 0.00000 -0.02644 -0.02746 1.90853 D80 -1.69239 0.00736 0.00000 0.04140 0.04041 -1.65198 D81 0.28275 -0.01348 0.00000 -0.04104 -0.04166 0.24108 D82 2.93755 -0.00097 0.00000 0.02679 0.02621 2.96376 D83 3.03487 0.00211 0.00000 -0.07431 -0.07044 2.96443 D84 -0.59352 0.01462 0.00000 -0.00647 -0.00257 -0.59608 D85 -0.12262 0.01537 0.00000 0.03674 0.03699 -0.08563 D86 -2.76038 -0.01604 0.00000 -0.05488 -0.05261 -2.81298 Item Value Threshold Converged? Maximum Force 0.045376 0.000450 NO RMS Force 0.010344 0.000300 NO Maximum Displacement 0.211777 0.001800 NO RMS Displacement 0.044919 0.001200 NO Predicted change in Energy=-4.944561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042556 1.386555 -0.179609 2 6 0 3.444385 1.283615 0.052396 3 6 0 2.713424 3.689111 -0.106358 4 6 0 1.619426 2.750155 -0.249920 5 1 0 1.622484 0.765287 -0.994288 6 1 0 0.921673 2.958476 -1.084365 7 1 0 2.409067 4.759195 -0.166806 8 1 0 3.836922 0.237590 0.077614 9 6 0 3.537604 3.480472 1.133987 10 1 0 4.408537 4.187107 1.116488 11 1 0 2.921283 3.729712 2.037197 12 6 0 4.004767 2.041945 1.210687 13 1 0 5.125235 1.997226 1.210764 14 1 0 3.648776 1.551182 2.155563 15 6 0 3.677736 3.308142 -1.711388 16 6 0 2.783070 3.594425 -2.889868 17 6 0 4.238662 1.944717 -1.850813 18 8 0 2.466575 2.403608 -3.539761 19 8 0 2.376937 4.637641 -3.367774 20 6 0 3.239661 1.436104 -2.914716 21 1 0 4.511477 0.968519 -1.453033 22 8 0 3.435744 0.372754 -3.483125 23 1 0 4.104974 4.318506 -1.557147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424622 0.000000 3 C 2.399415 2.519111 0.000000 4 C 1.429471 2.360638 1.448819 0.000000 5 H 1.107310 2.164148 3.244582 2.119857 0.000000 6 H 2.132111 3.234419 2.168109 1.107500 2.304198 7 H 3.392520 3.633124 1.114167 2.160250 4.153882 8 H 2.146168 1.117537 3.634431 3.367128 2.516183 9 C 2.888804 2.450451 1.503748 2.475473 3.945817 10 H 3.888550 3.239158 2.148665 3.422140 4.891453 11 H 3.343168 3.193191 2.153992 2.808072 4.434478 12 C 2.492535 1.493564 2.472920 2.885271 3.488129 13 H 3.436418 2.162479 3.227092 3.871847 4.318471 14 H 2.839026 2.129948 3.249908 3.367810 3.826885 15 C 2.951721 2.695198 1.910800 2.585319 3.347298 16 C 3.573311 3.799223 2.785990 3.006024 3.597806 17 C 2.815554 2.165671 2.900411 3.173639 2.994842 18 O 3.536214 3.887684 3.674467 3.414793 3.142613 19 O 4.565716 4.907800 3.413176 3.722558 4.604103 20 C 2.986022 2.978072 3.638659 3.384232 2.598712 21 H 2.809259 1.871974 3.528193 3.603563 2.932241 22 O 3.725853 3.650979 4.787747 4.405072 3.104240 23 H 3.840249 3.498224 2.106499 3.216600 4.370919 6 7 8 9 10 6 H 0.000000 7 H 2.509351 0.000000 8 H 4.153564 4.747991 0.000000 9 C 3.469389 2.144945 3.423711 0.000000 10 H 4.302500 2.443770 4.123673 1.121679 0.000000 11 H 3.786476 2.485926 4.107709 1.121499 1.807994 12 C 3.951299 3.439069 2.137223 1.514425 2.184862 13 H 4.884829 4.111416 2.457660 2.174049 2.306106 14 H 4.462589 4.149893 2.465521 2.185894 2.933430 15 C 2.848035 2.469982 3.557268 2.854031 3.050169 16 C 2.670032 2.985236 4.602705 4.095573 4.363978 17 C 3.552121 3.755607 2.606627 3.429148 3.723176 18 O 2.953569 4.114478 4.433383 4.914332 5.350957 19 O 3.186117 3.203437 5.776046 4.790829 4.943581 20 C 3.322780 4.391335 3.278291 4.545350 5.018455 21 H 4.120988 4.521475 1.825421 3.735105 4.119750 22 O 4.331346 5.594006 3.585816 5.566508 6.054093 23 H 3.493796 2.236819 4.404335 2.875137 2.694019 11 12 13 14 15 11 H 0.000000 12 C 2.169243 0.000000 13 H 2.922654 1.121360 0.000000 14 H 2.299836 1.122660 1.808738 0.000000 15 C 3.847315 3.201363 3.514644 4.247476 0.000000 16 C 4.930860 4.551625 4.985174 5.511865 1.507050 17 C 4.476418 3.071961 3.187792 4.068645 1.480879 18 O 5.750459 5.006355 5.459039 5.878855 2.372349 19 O 5.507664 5.509063 5.957176 6.453762 2.490635 20 C 5.466575 4.239266 4.570539 5.088058 2.268134 21 H 4.725951 2.916231 2.920744 3.755757 2.497140 22 O 6.481342 5.014166 5.246511 5.764449 3.437166 23 H 3.829767 3.585203 3.753745 4.653000 1.107772 16 17 18 19 20 16 C 0.000000 17 C 2.433088 0.000000 18 O 1.393046 2.490666 0.000000 19 O 1.217225 3.608189 2.242436 0.000000 20 C 2.206228 1.545503 1.387230 3.346549 0.000000 21 H 3.456483 1.088862 3.255079 4.656711 1.993156 22 O 3.340225 2.404202 2.250969 4.395866 1.221577 23 H 2.011931 2.395618 3.206547 2.523159 3.301515 21 22 23 21 H 0.000000 22 O 2.373481 0.000000 23 H 3.376166 4.441421 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 6 0 -1.027901 0.815927 1.378911 2 6 0 -1.408147 1.258751 0.079346 3 6 0 -1.223947 -1.251702 0.177384 4 6 0 -0.942094 -0.609430 1.445108 5 1 0 -0.159057 1.319367 1.845595 6 1 0 -0.041720 -0.978250 1.974120 7 1 0 -1.154372 -2.363421 0.202073 8 1 0 -1.452793 2.368993 -0.040064 9 6 0 -2.541427 -0.853706 -0.428507 10 1 0 -2.633932 -1.324695 -1.442299 11 1 0 -3.377775 -1.251528 0.203965 12 6 0 -2.636711 0.655062 -0.518083 13 1 0 -2.757236 0.973594 -1.586475 14 1 0 -3.526440 1.038279 0.049274 15 6 0 0.275095 -0.636952 -0.835587 16 6 0 1.537024 -1.127858 -0.173962 17 6 0 0.382801 0.823205 -1.057729 18 8 0 2.243369 -0.047768 0.350500 19 8 0 2.033117 -2.236283 -0.090765 20 6 0 1.559609 1.076597 -0.088455 21 1 0 -0.020680 1.834355 -1.037749 22 8 0 2.126622 2.158575 -0.079946 23 1 0 0.053322 -1.512256 -1.477317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3319031 0.7900310 0.6072811 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 466.4838289384 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008788 -0.001199 0.004271 Ang= -1.13 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) = 0.937427561765E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016720902 0.061355375 -0.041417772 2 6 -0.024135809 -0.056345697 0.042215695 3 6 -0.037739737 0.001716871 0.012676866 4 6 0.041296970 -0.034985025 -0.037240585 5 1 -0.010918350 -0.015317557 0.019196720 6 1 -0.017273674 0.006293750 0.018111579 7 1 0.004246292 -0.000493972 -0.011433002 8 1 0.000899719 0.000599188 -0.005993996 9 6 0.011691991 0.002813232 -0.009089127 10 1 0.000897356 -0.000922403 0.001263046 11 1 -0.001460582 0.001412478 -0.001067295 12 6 0.007966810 0.008541169 -0.013228507 13 1 -0.000003870 -0.000794506 -0.000156869 14 1 -0.000209878 -0.000013522 0.000194709 15 6 0.028807777 0.010875448 0.028909267 16 6 -0.003005654 -0.009443044 0.007267410 17 6 -0.117703041 0.049503693 0.006691175 18 8 -0.006836818 -0.002240762 0.000304193 19 8 -0.005583740 0.003063605 -0.002507407 20 6 0.053362489 -0.012482237 -0.015073177 21 1 0.050767217 0.012434716 0.006208368 22 8 -0.023222233 -0.016777302 -0.010991371 23 1 0.031435864 -0.008793499 0.005160081 ------------------------------------------------------------------- Cartesian Forces: Max 0.117703041 RMS 0.025747769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033321277 RMS 0.007929745 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 --- -0.11247 -0.02798 -0.00680 -0.00058 0.00056 Eigenvalues --- 0.00387 0.00669 0.00973 0.01188 0.01363 Eigenvalues --- 0.01738 0.02040 0.02197 0.02620 0.02864 Eigenvalues --- 0.03214 0.03458 0.03543 0.03660 0.03720 Eigenvalues --- 0.03934 0.04122 0.04288 0.04528 0.05152 Eigenvalues --- 0.05526 0.06041 0.06676 0.07143 0.07256 Eigenvalues --- 0.07361 0.07791 0.09496 0.10042 0.11502 Eigenvalues --- 0.12960 0.13279 0.14062 0.15815 0.19800 Eigenvalues --- 0.22339 0.24305 0.24784 0.26057 0.28612 Eigenvalues --- 0.31520 0.32160 0.32232 0.32272 0.32368 Eigenvalues --- 0.32546 0.33576 0.34074 0.35089 0.36624 Eigenvalues --- 0.37185 0.37885 0.40410 0.45725 0.49038 Eigenvalues --- 0.53723 1.29106 1.37217 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 A44 1 0.56751 0.47690 -0.32727 0.18259 -0.17321 R7 R1 A42 D84 D83 1 -0.15551 -0.15106 -0.14845 -0.14475 -0.12805 RFO step: Lambda0=1.434126705D-03 Lambda=-7.16304370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03482454 RMS(Int)= 0.00454010 Iteration 2 RMS(Cart)= 0.00212723 RMS(Int)= 0.00293893 Iteration 3 RMS(Cart)= 0.00004181 RMS(Int)= 0.00293856 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00293856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69215 -0.00525 0.00000 -0.00964 -0.00809 2.68406 R2 2.70131 -0.01693 0.00000 -0.02576 -0.02240 2.67891 R3 2.09251 -0.00139 0.00000 -0.00286 -0.00286 2.08966 R4 2.11184 -0.00038 0.00000 -0.00457 -0.00457 2.10727 R5 2.82243 -0.00390 0.00000 -0.01085 -0.01098 2.81145 R6 4.09253 0.00547 0.00000 0.15709 0.15638 4.24890 R7 2.73787 -0.00394 0.00000 -0.00199 -0.00086 2.73701 R8 2.10547 -0.00101 0.00000 -0.00164 -0.00164 2.10383 R9 2.84167 -0.00292 0.00000 -0.00528 -0.00634 2.83534 R10 3.61089 -0.01856 0.00000 -0.03626 -0.03646 3.57443 R11 2.09287 -0.00158 0.00000 -0.00288 -0.00288 2.08999 R12 2.11967 0.00010 0.00000 -0.00007 -0.00007 2.11959 R13 2.11933 0.00026 0.00000 0.00152 0.00152 2.12085 R14 2.86185 -0.00271 0.00000 -0.00474 -0.00645 2.85540 R15 2.11906 0.00003 0.00000 0.00027 0.00027 2.11934 R16 2.12152 0.00024 0.00000 0.00222 0.00222 2.12374 R17 2.84791 0.00351 0.00000 0.00774 0.00718 2.85509 R18 2.79846 -0.02716 0.00000 -0.06818 -0.07003 2.72843 R19 2.09339 0.00482 0.00000 0.00416 0.00416 2.09755 R20 2.63248 0.00234 0.00000 0.00491 0.00565 2.63813 R21 2.30022 0.00547 0.00000 0.00239 0.00239 2.30261 R22 2.92058 0.01059 0.00000 -0.03305 -0.03353 2.88705 R23 2.05765 0.00384 0.00000 -0.00157 -0.00157 2.05608 R24 2.62148 0.00088 0.00000 0.00726 0.00794 2.62943 R25 2.30845 0.01599 0.00000 0.00024 0.00024 2.30868 A1 1.94788 0.00384 0.00000 0.01881 0.01848 1.96636 A2 2.04044 0.00679 0.00000 0.01956 0.01786 2.05830 A3 1.96787 0.00200 0.00000 0.02385 0.02294 1.99082 A4 2.00087 0.00577 0.00000 0.02706 0.02816 2.02903 A5 2.04744 0.00600 0.00000 0.02103 0.01810 2.06554 A6 1.76778 -0.00842 0.00000 -0.03903 -0.04210 1.72568 A7 1.90282 -0.00150 0.00000 0.01485 0.01320 1.91601 A8 1.74847 0.00872 0.00000 0.03309 0.03378 1.78225 A9 1.97027 -0.01159 0.00000 -0.06499 -0.06226 1.90801 A10 1.99412 0.00460 0.00000 0.01649 0.01778 2.01191 A11 1.98851 0.00455 0.00000 0.01235 0.01100 1.99951 A12 1.74023 -0.00282 0.00000 0.00463 0.00488 1.74511 A13 1.90469 0.00067 0.00000 0.00522 0.00400 1.90869 A14 1.85853 -0.00103 0.00000 -0.01622 -0.01680 1.84173 A15 1.96989 -0.00705 0.00000 -0.02648 -0.02549 1.94440 A16 1.97125 0.00412 0.00000 0.01596 0.01530 1.98655 A17 1.98557 0.00221 0.00000 0.02782 0.02698 2.01255 A18 2.01361 0.00605 0.00000 0.01826 0.01710 2.03071 A19 1.90211 0.00004 0.00000 -0.00197 -0.00211 1.90000 A20 1.90949 -0.00071 0.00000 -0.00433 -0.00436 1.90513 A21 1.92052 0.00061 0.00000 0.01214 0.01239 1.93291 A22 1.87471 0.00006 0.00000 0.00025 0.00028 1.87499 A23 1.93872 0.00169 0.00000 0.00196 0.00159 1.94031 A24 1.91754 -0.00173 0.00000 -0.00845 -0.00823 1.90931 A25 1.90421 0.00108 0.00000 0.01318 0.01442 1.91863 A26 1.93339 0.00060 0.00000 0.00087 0.00049 1.93388 A27 1.88787 -0.00166 0.00000 -0.00873 -0.00912 1.87875 A28 1.92422 0.00125 0.00000 -0.00114 -0.00187 1.92236 A29 1.93911 -0.00150 0.00000 -0.00475 -0.00476 1.93435 A30 1.87481 0.00016 0.00000 0.00012 0.00031 1.87512 A31 1.89587 -0.00887 0.00000 -0.00980 -0.00936 1.88651 A32 2.04183 0.00573 0.00000 0.01620 0.01431 2.05613 A33 1.46644 0.00681 0.00000 0.01466 0.01490 1.48135 A34 1.90301 -0.00250 0.00000 -0.02727 -0.02845 1.87456 A35 1.73612 0.01053 0.00000 0.03814 0.03884 1.77496 A36 2.35569 -0.01179 0.00000 -0.02417 -0.02209 2.33360 A37 1.91485 0.00282 0.00000 0.00331 0.00281 1.91765 A38 2.30218 0.00216 0.00000 0.00634 0.00655 2.30873 A39 2.06423 -0.00510 0.00000 -0.01055 -0.01033 2.05390 A40 1.63022 0.00266 0.00000 0.01044 0.01167 1.64189 A41 1.84152 -0.00199 0.00000 -0.02326 -0.02027 1.82125 A42 1.04393 0.00497 0.00000 -0.09638 -0.08559 0.95834 A43 1.69407 0.01322 0.00000 0.05902 0.06288 1.75695 A44 2.65930 0.00566 0.00000 -0.11271 -0.11435 2.54495 A45 1.68947 -0.00809 0.00000 0.06788 0.07223 1.76170 A46 1.83317 0.00045 0.00000 0.00716 0.00789 1.84106 A47 2.02737 -0.01129 0.00000 -0.04018 -0.04254 1.98483 A48 2.09789 0.03332 0.00000 0.07609 0.07656 2.17445 A49 2.07933 -0.01568 0.00000 -0.00405 -0.00578 2.07355 D1 -3.10277 -0.00032 0.00000 0.01419 0.01374 -3.08903 D2 0.91453 -0.01029 0.00000 -0.05861 -0.05937 0.85516 D3 -1.23793 0.00721 0.00000 0.04070 0.03897 -1.19896 D4 -0.80120 0.01335 0.00000 0.08862 0.08902 -0.71218 D5 -3.06709 0.00338 0.00000 0.01581 0.01591 -3.05118 D6 1.06364 0.02088 0.00000 0.11513 0.11425 1.17789 D7 0.02757 0.00075 0.00000 0.01262 0.01185 0.03942 D8 2.36651 0.01621 0.00000 0.08435 0.08502 2.45153 D9 -2.31013 -0.01466 0.00000 -0.05652 -0.05793 -2.36806 D10 0.02881 0.00080 0.00000 0.01520 0.01524 0.04405 D11 -0.88675 0.01192 0.00000 0.05522 0.05565 -0.83110 D12 -3.00809 0.00928 0.00000 0.04741 0.04806 -2.96002 D13 1.22467 0.00974 0.00000 0.05199 0.05284 1.27750 D14 3.08551 -0.00065 0.00000 -0.01925 -0.01986 3.06565 D15 0.96417 -0.00329 0.00000 -0.02705 -0.02744 0.93673 D16 -1.08626 -0.00283 0.00000 -0.02247 -0.02267 -1.10893 D17 1.15876 -0.00422 0.00000 -0.03363 -0.03478 1.12398 D18 -0.96258 -0.00686 0.00000 -0.04143 -0.04237 -1.00495 D19 -3.01301 -0.00640 0.00000 -0.03685 -0.03760 -3.05061 D20 1.10972 -0.00233 0.00000 -0.01874 -0.01241 1.09731 D21 -0.60593 -0.01668 0.00000 -0.08096 -0.07887 -0.68480 D22 -2.15742 -0.00963 0.00000 -0.14772 -0.15783 -2.31525 D23 -3.11587 0.00402 0.00000 0.00865 0.01454 -3.10133 D24 1.45167 -0.01033 0.00000 -0.05356 -0.05192 1.39974 D25 -0.09982 -0.00328 0.00000 -0.12032 -0.13089 -0.23071 D26 -1.09473 0.00246 0.00000 0.01802 0.02205 -1.07268 D27 -2.81038 -0.01189 0.00000 -0.04420 -0.04441 -2.85479 D28 1.92132 -0.00485 0.00000 -0.11096 -0.12338 1.79794 D29 3.13271 -0.00049 0.00000 0.00519 0.00660 3.13931 D30 0.80722 -0.01435 0.00000 -0.07232 -0.07210 0.73512 D31 -0.94459 0.00855 0.00000 0.03806 0.03880 -0.90579 D32 3.01310 -0.00531 0.00000 -0.03945 -0.03989 2.97321 D33 1.15818 0.00055 0.00000 0.01516 0.01657 1.17475 D34 -1.16731 -0.01331 0.00000 -0.06234 -0.06212 -1.22943 D35 3.05499 -0.00691 0.00000 -0.03482 -0.03486 3.02013 D36 -1.18310 -0.00722 0.00000 -0.03811 -0.03819 -1.22129 D37 0.92520 -0.00942 0.00000 -0.04367 -0.04339 0.88181 D38 -0.97627 0.00358 0.00000 0.00200 0.00238 -0.97389 D39 1.06882 0.00327 0.00000 -0.00129 -0.00095 1.06787 D40 -3.10606 0.00107 0.00000 -0.00686 -0.00615 -3.11221 D41 1.08639 -0.00163 0.00000 -0.03121 -0.03118 1.05521 D42 3.13148 -0.00194 0.00000 -0.03450 -0.03451 3.09697 D43 -1.04340 -0.00414 0.00000 -0.04006 -0.03971 -1.08311 D44 1.06017 -0.00127 0.00000 -0.01663 -0.01527 1.04490 D45 -1.10242 0.00526 0.00000 0.01626 0.02026 -1.08216 D46 2.77075 0.01259 0.00000 0.02902 0.03087 2.80162 D47 -1.01728 -0.00476 0.00000 -0.03100 -0.03088 -1.04816 D48 3.10331 0.00178 0.00000 0.00189 0.00466 3.10797 D49 0.69329 0.00911 0.00000 0.01466 0.01527 0.70856 D50 -3.10676 -0.00081 0.00000 -0.01140 -0.01107 -3.11782 D51 1.01384 0.00573 0.00000 0.02148 0.02447 1.03831 D52 -1.39618 0.01306 0.00000 0.03425 0.03508 -1.36110 D53 -0.04041 -0.00158 0.00000 -0.00453 -0.00456 -0.04498 D54 2.08648 0.00065 0.00000 0.00439 0.00431 2.09079 D55 -2.12025 0.00070 0.00000 0.00079 0.00050 -2.11975 D56 -2.14834 -0.00315 0.00000 -0.01142 -0.01130 -2.15964 D57 -0.02144 -0.00092 0.00000 -0.00250 -0.00243 -0.02388 D58 2.05501 -0.00087 0.00000 -0.00611 -0.00624 2.04877 D59 2.06304 -0.00317 0.00000 -0.00756 -0.00740 2.05564 D60 -2.09325 -0.00094 0.00000 0.00136 0.00147 -2.09178 D61 -0.01679 -0.00089 0.00000 -0.00225 -0.00234 -0.01913 D62 -1.96171 -0.00215 0.00000 -0.00261 -0.00151 -1.96323 D63 1.24942 0.00019 0.00000 0.01410 0.01492 1.26434 D64 0.28147 -0.00292 0.00000 -0.00820 -0.00937 0.27210 D65 -2.79058 -0.00058 0.00000 0.00851 0.00707 -2.78351 D66 2.80591 -0.01156 0.00000 -0.02931 -0.02841 2.77750 D67 -0.26614 -0.00921 0.00000 -0.01259 -0.01197 -0.27811 D68 0.01957 -0.00234 0.00000 -0.00493 -0.01023 0.00934 D69 1.87138 -0.00268 0.00000 -0.02119 -0.02173 1.84965 D70 -0.21596 -0.01952 0.00000 -0.18506 -0.17511 -0.39107 D71 -2.13938 0.00744 0.00000 0.01906 0.01556 -2.12382 D72 -0.28758 0.00710 0.00000 0.00280 0.00406 -0.28352 D73 -2.37491 -0.00974 0.00000 -0.16107 -0.14932 -2.52424 D74 1.94103 0.00557 0.00000 0.01800 0.01209 1.95313 D75 -2.49035 0.00523 0.00000 0.00174 0.00059 -2.48975 D76 1.70550 -0.01160 0.00000 -0.16212 -0.15278 1.55271 D77 -0.11526 -0.00354 0.00000 0.00049 0.00007 -0.11520 D78 2.96758 -0.00525 0.00000 -0.01296 -0.01299 2.95459 D79 1.90853 -0.00453 0.00000 0.02062 0.02070 1.92923 D80 -1.65198 0.00726 0.00000 0.09893 0.09822 -1.55376 D81 0.24108 -0.01086 0.00000 -0.00397 -0.00576 0.23533 D82 2.96376 0.00093 0.00000 0.07434 0.07176 3.03552 D83 2.96443 -0.00137 0.00000 -0.06189 -0.05269 2.91174 D84 -0.59608 0.01042 0.00000 0.01643 0.02483 -0.57125 D85 -0.08563 0.01147 0.00000 0.00809 0.00980 -0.07584 D86 -2.81298 -0.01254 0.00000 -0.08970 -0.08445 -2.89744 Item Value Threshold Converged? Maximum Force 0.033321 0.000450 NO RMS Force 0.007930 0.000300 NO Maximum Displacement 0.234060 0.001800 NO RMS Displacement 0.034967 0.001200 NO Predicted change in Energy=-3.773717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028762 1.380785 -0.193435 2 6 0 3.415665 1.240505 0.078954 3 6 0 2.707826 3.682775 -0.118593 4 6 0 1.622712 2.736485 -0.276130 5 1 0 1.584573 0.728957 -0.968422 6 1 0 0.886116 2.961880 -1.069734 7 1 0 2.416093 4.755315 -0.181705 8 1 0 3.810246 0.197859 0.105150 9 6 0 3.550441 3.467630 1.104068 10 1 0 4.429025 4.163850 1.066071 11 1 0 2.951236 3.731967 2.015467 12 6 0 3.998827 2.027775 1.198569 13 1 0 5.118778 1.970349 1.184894 14 1 0 3.649496 1.562716 2.160179 15 6 0 3.683324 3.329583 -1.700190 16 6 0 2.778890 3.600847 -2.879630 17 6 0 4.231341 2.004887 -1.871891 18 8 0 2.487775 2.405412 -3.539259 19 8 0 2.354979 4.634025 -3.367028 20 6 0 3.281250 1.440372 -2.926738 21 1 0 4.552831 1.092378 -1.374110 22 8 0 3.417279 0.356382 -3.473567 23 1 0 4.133511 4.329308 -1.527194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420342 0.000000 3 C 2.401226 2.550440 0.000000 4 C 1.417617 2.361931 1.448363 0.000000 5 H 1.105798 2.170616 3.272453 2.123886 0.000000 6 H 2.138551 3.268215 2.177840 1.105976 2.341805 7 H 3.396707 3.663464 1.113298 2.171185 4.185918 8 H 2.159202 1.115120 3.661971 3.372729 2.527497 9 C 2.890319 2.455424 1.500396 2.481061 3.957295 10 H 3.884980 3.247652 2.144152 3.422612 4.901893 11 H 3.355333 3.189538 2.148459 2.829731 4.448531 12 C 2.497484 1.487753 2.478028 2.884949 3.494481 13 H 3.434469 2.157863 3.231744 3.865752 4.320698 14 H 2.863455 2.118960 3.251798 3.379525 3.840209 15 C 2.967440 2.757035 1.891505 2.574070 3.421037 16 C 3.564689 3.837957 2.763166 2.976925 3.650597 17 C 2.838675 2.248423 2.865391 3.144303 3.074026 18 O 3.529177 3.912730 3.658010 3.392042 3.199293 19 O 4.556499 4.951346 3.403191 3.700071 4.647191 20 C 3.007195 3.015327 3.639075 3.384727 2.686973 21 H 2.801446 1.851077 3.419142 3.534721 3.017816 22 O 3.706298 3.660885 4.777454 4.371380 3.126239 23 H 3.860398 3.554675 2.105882 3.225889 4.446553 6 7 8 9 10 6 H 0.000000 7 H 2.519094 0.000000 8 H 4.191742 4.774553 0.000000 9 C 3.475605 2.144316 3.428810 0.000000 10 H 4.307970 2.441038 4.127389 1.121640 0.000000 11 H 3.791598 2.482173 4.108178 1.122305 1.808795 12 C 3.963170 3.442336 2.140028 1.511013 2.182989 13 H 4.897133 4.114381 2.453534 2.169807 2.302460 14 H 4.475072 4.147094 2.472210 2.180339 2.927565 15 C 2.890857 2.438111 3.617051 2.810797 2.984002 16 C 2.695662 2.956893 4.642513 4.059912 4.313754 17 C 3.570690 3.703608 2.711339 3.385199 3.651277 18 O 2.995583 4.098823 4.461383 4.880374 5.298077 19 O 3.198623 3.188218 5.818366 4.772872 4.916818 20 C 3.391182 4.390051 3.319039 4.519915 4.967619 21 H 4.127043 4.405064 1.881437 3.576028 3.924762 22 O 4.355894 5.584741 3.603715 5.536455 6.010719 23 H 3.553126 2.222914 4.453978 2.829487 2.615287 11 12 13 14 15 11 H 0.000000 12 C 2.160796 0.000000 13 H 2.913998 1.121506 0.000000 14 H 2.283453 1.123835 1.810010 0.000000 15 C 3.808408 3.193282 3.497392 4.245634 0.000000 16 C 4.899884 4.538117 4.965274 5.505597 1.510848 17 C 4.442187 3.079336 3.183186 4.097761 1.443822 18 O 5.729705 4.987274 5.424858 5.877357 2.380253 19 O 5.490035 5.508126 5.954305 6.454357 2.498884 20 C 5.457628 4.228252 4.534634 5.101695 2.288056 21 H 4.584951 2.792950 2.763989 3.678102 2.422283 22 O 6.460747 4.996059 5.215481 5.766130 3.472113 23 H 3.782200 3.570010 3.727044 4.635193 1.109976 16 17 18 19 20 16 C 0.000000 17 C 2.381646 0.000000 18 O 1.396038 2.445518 0.000000 19 O 1.218489 3.559288 2.239198 0.000000 20 C 2.218611 1.527760 1.391434 3.354288 0.000000 21 H 3.421384 1.088032 3.267474 4.620123 2.036828 22 O 3.359591 2.438366 2.250959 4.408861 1.221703 23 H 2.048106 2.351876 3.233918 2.577017 3.321298 21 22 23 21 H 0.000000 22 O 2.497776 0.000000 23 H 3.267565 4.481684 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 6 0 -1.026425 0.818382 1.382239 2 6 0 -1.448613 1.277043 0.106011 3 6 0 -1.200694 -1.259858 0.192097 4 6 0 -0.914153 -0.593358 1.445663 5 1 0 -0.200139 1.359242 1.879744 6 1 0 -0.046625 -0.973510 2.016684 7 1 0 -1.117424 -2.369821 0.214035 8 1 0 -1.506865 2.382748 -0.026338 9 6 0 -2.506441 -0.871365 -0.436621 10 1 0 -2.573155 -1.340452 -1.453273 11 1 0 -3.348988 -1.283485 0.179692 12 6 0 -2.634203 0.631938 -0.519790 13 1 0 -2.743540 0.951669 -1.589179 14 1 0 -3.546303 0.986673 0.032697 15 6 0 0.267373 -0.662379 -0.840178 16 6 0 1.536376 -1.120633 -0.160253 17 6 0 0.391932 0.756612 -1.075916 18 8 0 2.237025 -0.017266 0.330251 19 8 0 2.056327 -2.216881 -0.047973 20 6 0 1.551215 1.097847 -0.141210 21 1 0 -0.128347 1.711321 -1.116604 22 8 0 2.091428 2.191745 -0.077047 23 1 0 0.034933 -1.530551 -1.491558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3248156 0.7937146 0.6097661 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 466.5624071805 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005485 -0.000285 -0.005130 Ang= 0.86 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) = 0.579310884807E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024936234 0.043862155 -0.035722272 2 6 -0.030087604 -0.049004244 0.037564061 3 6 -0.037799633 -0.002390506 0.010172636 4 6 0.036475690 -0.017677040 -0.032101966 5 1 -0.009477182 -0.012904564 0.017571871 6 1 -0.014100727 0.005384957 0.016359594 7 1 0.002159815 -0.000666363 -0.010107402 8 1 0.000420756 0.000671598 -0.008234782 9 6 0.009367831 0.004721448 -0.006395164 10 1 0.001160864 -0.000841302 0.001339845 11 1 -0.001213805 0.001907916 -0.000805268 12 6 0.007977366 0.005646885 -0.010120940 13 1 0.000243673 -0.001048270 -0.000088762 14 1 0.000348309 0.000085237 0.000691933 15 6 0.016938339 0.024135398 0.019150882 16 6 -0.003990009 -0.004974787 0.002207557 17 6 -0.090866896 0.016263068 0.009297071 18 8 -0.006088518 -0.000337368 0.000598914 19 8 -0.004734939 0.001317290 -0.000367741 20 6 0.045612380 -0.007896654 -0.014125990 21 1 0.044339707 0.013055083 0.004794149 22 8 -0.018121012 -0.010160838 -0.005210164 23 1 0.026499362 -0.009149097 0.003531936 ------------------------------------------------------------------- Cartesian Forces: Max 0.090866896 RMS 0.020871536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022904742 RMS 0.006126263 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 --- -0.11044 -0.01610 -0.00881 -0.00091 0.00058 Eigenvalues --- 0.00387 0.00537 0.00967 0.01202 0.01367 Eigenvalues --- 0.01750 0.01891 0.02082 0.02617 0.02809 Eigenvalues --- 0.03187 0.03434 0.03540 0.03639 0.03711 Eigenvalues --- 0.03910 0.04095 0.04259 0.04398 0.05091 Eigenvalues --- 0.05486 0.06030 0.06659 0.07191 0.07350 Eigenvalues --- 0.07628 0.07846 0.09518 0.10036 0.11432 Eigenvalues --- 0.12869 0.13225 0.13925 0.15754 0.19620 Eigenvalues --- 0.22377 0.24733 0.24993 0.26011 0.28581 Eigenvalues --- 0.31518 0.32131 0.32231 0.32271 0.32367 Eigenvalues --- 0.32544 0.33572 0.34073 0.35075 0.36630 Eigenvalues --- 0.37183 0.37929 0.40402 0.45681 0.48855 Eigenvalues --- 0.53750 1.29106 1.37198 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.58463 0.45581 -0.32406 0.19071 -0.16205 R1 A44 D84 A42 D70 1 -0.15384 -0.13745 -0.12856 -0.12453 0.11003 RFO step: Lambda0=1.790702666D-03 Lambda=-5.87131688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03144163 RMS(Int)= 0.00253545 Iteration 2 RMS(Cart)= 0.00159907 RMS(Int)= 0.00172404 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00172401 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00172401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68406 -0.01029 0.00000 -0.05086 -0.04975 2.63431 R2 2.67891 -0.00534 0.00000 0.01878 0.02075 2.69966 R3 2.08966 -0.00090 0.00000 -0.00078 -0.00078 2.08887 R4 2.10727 -0.00067 0.00000 -0.00718 -0.00718 2.10010 R5 2.81145 -0.00020 0.00000 -0.00080 -0.00084 2.81060 R6 4.24890 0.00568 0.00000 0.18643 0.18621 4.43511 R7 2.73701 -0.00942 0.00000 -0.03518 -0.03466 2.70235 R8 2.10383 -0.00063 0.00000 0.00061 0.00061 2.10444 R9 2.83534 0.00002 0.00000 0.00100 0.00028 2.83562 R10 3.57443 -0.01385 0.00000 -0.03667 -0.03695 3.53748 R11 2.08999 -0.00125 0.00000 -0.00216 -0.00216 2.08784 R12 2.11959 0.00034 0.00000 -0.00021 -0.00021 2.11938 R13 2.12085 0.00044 0.00000 0.00105 0.00105 2.12190 R14 2.85540 0.00207 0.00000 0.00296 0.00189 2.85729 R15 2.11934 0.00030 0.00000 0.00003 0.00003 2.11937 R16 2.12374 0.00045 0.00000 0.00174 0.00174 2.12548 R17 2.85509 0.00386 0.00000 0.01253 0.01236 2.86745 R18 2.72843 -0.00868 0.00000 0.00897 0.00814 2.73656 R19 2.09755 0.00306 0.00000 0.00178 0.00178 2.09933 R20 2.63813 0.00176 0.00000 0.00132 0.00168 2.63981 R21 2.30261 0.00291 0.00000 0.00121 0.00121 2.30382 R22 2.88705 0.00584 0.00000 -0.04251 -0.04286 2.84419 R23 2.05608 0.00435 0.00000 -0.00037 -0.00037 2.05572 R24 2.62943 0.00398 0.00000 0.01263 0.01279 2.64222 R25 2.30868 0.00933 0.00000 0.00135 0.00135 2.31004 A1 1.96636 0.00461 0.00000 0.02019 0.02021 1.98657 A2 2.05830 0.00401 0.00000 0.01815 0.01707 2.07537 A3 1.99082 0.00147 0.00000 0.00703 0.00607 1.99688 A4 2.02903 0.00493 0.00000 0.03364 0.03346 2.06249 A5 2.06554 0.00301 0.00000 0.01638 0.01401 2.07955 A6 1.72568 -0.00685 0.00000 -0.05058 -0.05181 1.67386 A7 1.91601 0.00018 0.00000 0.01630 0.01447 1.93048 A8 1.78225 0.00588 0.00000 0.00465 0.00528 1.78753 A9 1.90801 -0.00911 0.00000 -0.03929 -0.03785 1.87016 A10 2.01191 0.00366 0.00000 0.01302 0.01383 2.02574 A11 1.99951 0.00264 0.00000 0.00877 0.00794 2.00745 A12 1.74511 -0.00164 0.00000 0.00285 0.00290 1.74801 A13 1.90869 0.00109 0.00000 0.00098 0.00033 1.90902 A14 1.84173 -0.00154 0.00000 -0.01492 -0.01520 1.82653 A15 1.94440 -0.00542 0.00000 -0.01453 -0.01389 1.93051 A16 1.98655 0.00366 0.00000 0.01273 0.01224 1.99879 A17 2.01255 0.00177 0.00000 0.01188 0.01121 2.02376 A18 2.03071 0.00399 0.00000 0.01878 0.01817 2.04889 A19 1.90000 0.00021 0.00000 -0.00019 -0.00008 1.89992 A20 1.90513 -0.00087 0.00000 -0.00524 -0.00531 1.89983 A21 1.93291 0.00080 0.00000 0.01089 0.01078 1.94370 A22 1.87499 -0.00007 0.00000 -0.00025 -0.00028 1.87471 A23 1.94031 0.00152 0.00000 0.00148 0.00131 1.94162 A24 1.90931 -0.00164 0.00000 -0.00715 -0.00693 1.90237 A25 1.91863 0.00126 0.00000 0.01321 0.01382 1.93246 A26 1.93388 0.00005 0.00000 -0.00139 -0.00175 1.93213 A27 1.87875 -0.00106 0.00000 -0.00650 -0.00654 1.87220 A28 1.92236 0.00158 0.00000 0.00094 0.00071 1.92306 A29 1.93435 -0.00191 0.00000 -0.00689 -0.00702 1.92733 A30 1.87512 -0.00004 0.00000 0.00004 0.00012 1.87524 A31 1.88651 -0.00668 0.00000 -0.02899 -0.02899 1.85752 A32 2.05613 0.00244 0.00000 0.01691 0.01567 2.07180 A33 1.48135 0.00741 0.00000 0.04702 0.04796 1.52930 A34 1.87456 -0.00142 0.00000 -0.02244 -0.02308 1.85147 A35 1.77496 0.00838 0.00000 0.03525 0.03585 1.81081 A36 2.33360 -0.00975 0.00000 -0.04163 -0.04124 2.29236 A37 1.91765 0.00049 0.00000 0.00063 0.00058 1.91823 A38 2.30873 0.00208 0.00000 0.00300 0.00299 2.31172 A39 2.05390 -0.00270 0.00000 -0.00472 -0.00473 2.04917 A40 1.64189 0.00234 0.00000 -0.01080 -0.01079 1.63110 A41 1.82125 -0.00106 0.00000 0.01261 0.01468 1.83594 A42 0.95834 0.00452 0.00000 -0.06537 -0.05833 0.90000 A43 1.75695 0.00789 0.00000 0.03581 0.03739 1.79435 A44 2.54495 0.00311 0.00000 -0.11644 -0.11674 2.42821 A45 1.76170 -0.00215 0.00000 0.09089 0.09307 1.85476 A46 1.84106 0.00245 0.00000 0.01050 0.01073 1.85178 A47 1.98483 -0.00699 0.00000 -0.01503 -0.01644 1.96839 A48 2.17445 0.02290 0.00000 0.04908 0.04942 2.22387 A49 2.07355 -0.01181 0.00000 -0.01634 -0.01721 2.05633 D1 -3.08903 0.00046 0.00000 0.03154 0.03173 -3.05729 D2 0.85516 -0.00952 0.00000 -0.05652 -0.05706 0.79810 D3 -1.19896 0.00500 0.00000 0.01907 0.01783 -1.18113 D4 -0.71218 0.01302 0.00000 0.08813 0.08892 -0.62326 D5 -3.05118 0.00303 0.00000 0.00007 0.00012 -3.05106 D6 1.17789 0.01755 0.00000 0.07566 0.07501 1.25290 D7 0.03942 0.00079 0.00000 0.00940 0.00902 0.04844 D8 2.45153 0.01380 0.00000 0.06940 0.06952 2.52105 D9 -2.36806 -0.01234 0.00000 -0.04966 -0.05016 -2.41822 D10 0.04405 0.00067 0.00000 0.01033 0.01035 0.05439 D11 -0.83110 0.01095 0.00000 0.05705 0.05743 -0.77366 D12 -2.96002 0.00808 0.00000 0.04788 0.04830 -2.91172 D13 1.27750 0.00872 0.00000 0.05245 0.05295 1.33045 D14 3.06565 -0.00036 0.00000 -0.03314 -0.03330 3.03235 D15 0.93673 -0.00323 0.00000 -0.04230 -0.04243 0.89429 D16 -1.10893 -0.00259 0.00000 -0.03774 -0.03778 -1.14672 D17 1.12398 -0.00264 0.00000 -0.02653 -0.02695 1.09703 D18 -1.00495 -0.00551 0.00000 -0.03569 -0.03608 -1.04103 D19 -3.05061 -0.00487 0.00000 -0.03113 -0.03143 -3.08204 D20 1.09731 -0.00255 0.00000 0.01458 0.01773 1.11504 D21 -0.68480 -0.01127 0.00000 -0.02128 -0.02006 -0.70486 D22 -2.31525 -0.01031 0.00000 -0.11137 -0.11617 -2.43142 D23 -3.10133 0.00218 0.00000 0.03491 0.03776 -3.06357 D24 1.39974 -0.00654 0.00000 -0.00095 -0.00003 1.39972 D25 -0.23071 -0.00558 0.00000 -0.09103 -0.09614 -0.32685 D26 -1.07268 0.00155 0.00000 0.03956 0.04124 -1.03143 D27 -2.85479 -0.00717 0.00000 0.00370 0.00346 -2.85133 D28 1.79794 -0.00621 0.00000 -0.08639 -0.09265 1.70529 D29 3.13931 -0.00021 0.00000 0.01520 0.01597 -3.12791 D30 0.73512 -0.01239 0.00000 -0.04241 -0.04238 0.69275 D31 -0.90579 0.00740 0.00000 0.03749 0.03787 -0.86792 D32 2.97321 -0.00478 0.00000 -0.02012 -0.02047 2.95274 D33 1.17475 0.00113 0.00000 0.02597 0.02675 1.20150 D34 -1.22943 -0.01105 0.00000 -0.03164 -0.03160 -1.26102 D35 3.02013 -0.00582 0.00000 -0.02972 -0.02974 2.99039 D36 -1.22129 -0.00629 0.00000 -0.03307 -0.03307 -1.25437 D37 0.88181 -0.00838 0.00000 -0.03848 -0.03838 0.84343 D38 -0.97389 0.00258 0.00000 -0.00299 -0.00282 -0.97671 D39 1.06787 0.00212 0.00000 -0.00634 -0.00615 1.06172 D40 -3.11221 0.00002 0.00000 -0.01175 -0.01145 -3.12366 D41 1.05521 -0.00182 0.00000 -0.02914 -0.02905 1.02616 D42 3.09697 -0.00228 0.00000 -0.03249 -0.03238 3.06459 D43 -1.08311 -0.00438 0.00000 -0.03790 -0.03768 -1.12079 D44 1.04490 -0.00071 0.00000 -0.00241 -0.00129 1.04361 D45 -1.08216 0.00495 0.00000 0.03942 0.04206 -1.04010 D46 2.80162 0.01065 0.00000 0.05039 0.05084 2.85246 D47 -1.04816 -0.00349 0.00000 -0.01251 -0.01216 -1.06032 D48 3.10797 0.00217 0.00000 0.02932 0.03118 3.13916 D49 0.70856 0.00787 0.00000 0.04029 0.03997 0.74853 D50 -3.11782 -0.00099 0.00000 0.00293 0.00337 -3.11445 D51 1.03831 0.00467 0.00000 0.04476 0.04671 1.08502 D52 -1.36110 0.01037 0.00000 0.05573 0.05549 -1.30561 D53 -0.04498 -0.00104 0.00000 -0.00915 -0.00893 -0.05391 D54 2.09079 0.00091 0.00000 -0.00150 -0.00136 2.08942 D55 -2.11975 0.00067 0.00000 -0.00518 -0.00515 -2.12490 D56 -2.15964 -0.00287 0.00000 -0.01733 -0.01716 -2.17680 D57 -0.02388 -0.00092 0.00000 -0.00968 -0.00959 -0.03347 D58 2.04877 -0.00116 0.00000 -0.01336 -0.01338 2.03539 D59 2.05564 -0.00268 0.00000 -0.01340 -0.01325 2.04239 D60 -2.09178 -0.00073 0.00000 -0.00576 -0.00569 -2.09746 D61 -0.01913 -0.00097 0.00000 -0.00944 -0.00947 -0.02860 D62 -1.96323 -0.00126 0.00000 -0.01127 -0.01079 -1.97401 D63 1.26434 0.00070 0.00000 0.00513 0.00533 1.26967 D64 0.27210 -0.00354 0.00000 -0.02410 -0.02412 0.24799 D65 -2.78351 -0.00158 0.00000 -0.00770 -0.00800 -2.79152 D66 2.77750 -0.01056 0.00000 -0.06718 -0.06677 2.71074 D67 -0.27811 -0.00860 0.00000 -0.05077 -0.05065 -0.32877 D68 0.00934 -0.00202 0.00000 -0.03419 -0.03686 -0.02751 D69 1.84965 -0.00161 0.00000 -0.01907 -0.01950 1.83015 D70 -0.39107 -0.01711 0.00000 -0.13409 -0.12744 -0.51851 D71 -2.12382 0.00633 0.00000 0.01094 0.00948 -2.11435 D72 -0.28352 0.00673 0.00000 0.02605 0.02683 -0.25668 D73 -2.52424 -0.00877 0.00000 -0.08896 -0.08111 -2.60535 D74 1.95313 0.00422 0.00000 0.02615 0.02230 1.97542 D75 -2.48975 0.00463 0.00000 0.04127 0.03966 -2.45010 D76 1.55271 -0.01087 0.00000 -0.07375 -0.06829 1.48442 D77 -0.11520 -0.00261 0.00000 -0.00055 -0.00086 -0.11605 D78 2.95459 -0.00401 0.00000 -0.01386 -0.01386 2.94073 D79 1.92923 -0.00513 0.00000 -0.02655 -0.02616 1.90307 D80 -1.55376 0.00535 0.00000 0.02683 0.02653 -1.52724 D81 0.23533 -0.00957 0.00000 -0.02800 -0.02916 0.20616 D82 3.03552 0.00090 0.00000 0.02538 0.02352 3.05904 D83 2.91174 -0.00090 0.00000 -0.07713 -0.07109 2.84065 D84 -0.57125 0.00957 0.00000 -0.02375 -0.01840 -0.58966 D85 -0.07584 0.00863 0.00000 0.01924 0.02019 -0.05565 D86 -2.89744 -0.00852 0.00000 -0.04474 -0.04125 -2.93869 Item Value Threshold Converged? Maximum Force 0.022905 0.000450 NO RMS Force 0.006126 0.000300 NO Maximum Displacement 0.130579 0.001800 NO RMS Displacement 0.031800 0.001200 NO Predicted change in Energy=-2.595364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042772 1.363249 -0.189401 2 6 0 3.389646 1.195318 0.128426 3 6 0 2.703847 3.674520 -0.137712 4 6 0 1.643361 2.729959 -0.305441 5 1 0 1.580748 0.687594 -0.932298 6 1 0 0.885898 2.948275 -1.079553 7 1 0 2.418464 4.748545 -0.209690 8 1 0 3.797289 0.161831 0.156154 9 6 0 3.552787 3.465575 1.081828 10 1 0 4.437080 4.153454 1.030127 11 1 0 2.958298 3.750271 1.990865 12 6 0 3.987465 2.023061 1.209875 13 1 0 5.106621 1.952950 1.190156 14 1 0 3.639963 1.593833 2.189715 15 6 0 3.691255 3.341692 -1.692853 16 6 0 2.760580 3.617040 -2.859257 17 6 0 4.222008 2.011697 -1.908463 18 8 0 2.483455 2.427756 -3.537644 19 8 0 2.318330 4.649582 -3.333125 20 6 0 3.303931 1.452824 -2.962060 21 1 0 4.571995 1.161478 -1.327061 22 8 0 3.396943 0.375904 -3.532938 23 1 0 4.198243 4.315632 -1.523921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394017 0.000000 3 C 2.404509 2.586037 0.000000 4 C 1.428598 2.364926 1.430020 0.000000 5 H 1.105383 2.157552 3.288532 2.137317 0.000000 6 H 2.154771 3.286461 2.172426 1.104835 2.369637 7 H 3.406139 3.699045 1.113622 2.164403 4.208949 8 H 2.154331 1.111323 3.690658 3.383454 2.524720 9 C 2.883738 2.467723 1.500545 2.472156 3.957629 10 H 3.873656 3.265081 2.144138 3.408071 4.901218 11 H 3.360003 3.191007 2.145069 2.836039 4.452248 12 C 2.484986 1.487306 2.488168 2.879360 3.487788 13 H 3.411465 2.156219 3.240426 3.851588 4.305545 14 H 2.874784 2.114328 3.259215 3.391608 3.848194 15 C 2.981963 2.831068 1.871954 2.548136 3.475187 16 C 3.566925 3.897013 2.722743 2.925246 3.699571 17 C 2.850390 2.346959 2.864498 3.120096 3.111655 18 O 3.540918 3.972424 3.628020 3.353240 3.260501 19 O 4.556195 5.006195 3.363039 3.647932 4.690986 20 C 3.047324 3.102380 3.643210 3.383222 2.770356 21 H 2.780638 1.875510 3.349614 3.475736 3.054171 22 O 3.740035 3.751943 4.784225 4.362724 3.187325 23 H 3.891473 3.622214 2.136778 3.244453 4.512644 6 7 8 9 10 6 H 0.000000 7 H 2.519205 0.000000 8 H 4.215144 4.803430 0.000000 9 C 3.471522 2.144929 3.439678 0.000000 10 H 4.302802 2.442559 4.135966 1.121528 0.000000 11 H 3.790185 2.475967 4.116670 1.122861 1.808970 12 C 3.964495 3.450390 2.147248 1.512015 2.184728 13 H 4.894564 4.123240 2.447778 2.171214 2.305670 14 H 4.484139 4.147458 2.492138 2.176794 2.920907 15 C 2.898438 2.408112 3.679889 2.780895 2.937658 16 C 2.670024 2.901301 4.701695 4.022771 4.269158 17 C 3.562850 3.691739 2.804466 3.391675 3.642622 18 O 2.977472 4.057778 4.528213 4.853871 5.259203 19 O 3.166212 3.126606 5.873865 4.734719 4.875779 20 C 3.409852 4.384218 3.410766 4.523951 4.951262 21 H 4.103806 4.330504 1.949202 3.485742 3.811360 22 O 4.352188 5.578654 3.716921 5.555756 6.014427 23 H 3.610922 2.254380 4.498608 2.815873 2.570313 11 12 13 14 15 11 H 0.000000 12 C 2.156938 0.000000 13 H 2.913210 1.121524 0.000000 14 H 2.270338 1.124757 1.810847 0.000000 15 C 3.778087 3.201931 3.499087 4.258165 0.000000 16 C 4.855978 4.539147 4.966976 5.509882 1.517390 17 C 4.452456 3.127167 3.222954 4.160342 1.448128 18 O 5.704290 4.996475 5.427572 5.902167 2.386905 19 O 5.437204 5.506676 5.958730 6.448726 2.507188 20 C 5.470758 4.265846 4.554198 5.164648 2.308405 21 H 4.507161 2.742271 2.692329 3.663786 2.379673 22 O 6.487770 5.055306 5.264759 5.855866 3.502632 23 H 3.769724 3.574066 3.711284 4.637990 1.110915 16 17 18 19 20 16 C 0.000000 17 C 2.370002 0.000000 18 O 1.396927 2.418657 0.000000 19 O 1.219130 3.551350 2.237321 0.000000 20 C 2.233749 1.505082 1.398202 3.365763 0.000000 21 H 3.414475 1.087838 3.294258 4.611960 2.089520 22 O 3.371019 2.448565 2.246014 4.412217 1.222419 23 H 2.082793 2.335926 3.249562 2.630364 3.326215 21 22 23 21 H 0.000000 22 O 2.619879 0.000000 23 H 3.182316 4.494406 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 6 0 -1.043117 0.837789 1.367504 2 6 0 -1.509979 1.305507 0.140083 3 6 0 -1.175766 -1.258218 0.196682 4 6 0 -0.886952 -0.581174 1.422715 5 1 0 -0.250935 1.405247 1.889337 6 1 0 -0.033179 -0.950819 2.018614 7 1 0 -1.075340 -2.367157 0.214652 8 1 0 -1.580314 2.404355 -0.010332 9 6 0 -2.482458 -0.886886 -0.440739 10 1 0 -2.532644 -1.349970 -1.460964 11 1 0 -3.319673 -1.322567 0.167596 12 6 0 -2.654296 0.613685 -0.511069 13 1 0 -2.760424 0.941415 -1.578377 14 1 0 -3.587524 0.927863 0.032489 15 6 0 0.259378 -0.669716 -0.851288 16 6 0 1.522270 -1.125789 -0.144483 17 6 0 0.417866 0.751670 -1.078480 18 8 0 2.231080 -0.017495 0.325281 19 8 0 2.039807 -2.221336 -0.009541 20 6 0 1.569742 1.107213 -0.177345 21 1 0 -0.196684 1.646035 -1.154844 22 8 0 2.129741 2.189408 -0.079549 23 1 0 0.031563 -1.503495 -1.549175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3216984 0.7911126 0.6066398 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 466.1046025430 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003027 0.000266 -0.000731 Ang= 0.36 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) = 0.343271186509E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010171270 0.042359626 -0.037133954 2 6 -0.017983131 -0.040595107 0.039665649 3 6 -0.027563191 0.002394531 0.012048131 4 6 0.026664492 -0.025162198 -0.027772738 5 1 -0.009092155 -0.010197966 0.015801967 6 1 -0.012218090 0.004170048 0.014244099 7 1 0.001478498 -0.000475426 -0.009321272 8 1 0.001041540 -0.000149238 -0.009035300 9 6 0.008744839 0.003888492 -0.004950312 10 1 0.001259575 -0.001046006 0.001227818 11 1 -0.000927291 0.002121294 -0.000690079 12 6 0.007701946 0.004574822 -0.009178948 13 1 0.000248411 -0.000836774 -0.000043418 14 1 0.000777316 0.000004565 0.000663544 15 6 0.015181805 0.011785806 0.004552700 16 6 0.000323980 -0.005158489 0.000845452 17 6 -0.076363217 0.021399583 0.018003721 18 8 -0.004670070 0.000869047 0.001639726 19 8 -0.004647396 0.000752320 0.001025412 20 6 0.037046656 -0.005965917 -0.014166679 21 1 0.036906587 0.012144091 0.001259565 22 8 -0.014571912 -0.006639914 -0.002578950 23 1 0.020489539 -0.010237191 0.003893865 ------------------------------------------------------------------- Cartesian Forces: Max 0.076363217 RMS 0.017904792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017312660 RMS 0.005194758 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 --- -0.10928 -0.01133 -0.00268 0.00045 0.00191 Eigenvalues --- 0.00384 0.00683 0.00965 0.01262 0.01353 Eigenvalues --- 0.01624 0.01943 0.02227 0.02583 0.02752 Eigenvalues --- 0.03170 0.03415 0.03538 0.03655 0.03713 Eigenvalues --- 0.03887 0.04099 0.04301 0.04311 0.05100 Eigenvalues --- 0.05431 0.05999 0.06636 0.07189 0.07347 Eigenvalues --- 0.07491 0.08000 0.09502 0.09983 0.11239 Eigenvalues --- 0.12752 0.13147 0.13846 0.15702 0.19482 Eigenvalues --- 0.22413 0.24756 0.25933 0.26166 0.28558 Eigenvalues --- 0.31516 0.32089 0.32228 0.32268 0.32365 Eigenvalues --- 0.32541 0.33573 0.34067 0.35059 0.36620 Eigenvalues --- 0.37175 0.38042 0.40390 0.45651 0.48693 Eigenvalues --- 0.53833 1.29107 1.37173 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 -0.59270 -0.43866 0.33566 -0.18677 0.15886 R1 D70 D84 A42 A33 1 0.14465 -0.12696 0.11931 0.11582 0.11395 RFO step: Lambda0=1.448843649D-03 Lambda=-5.09460928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03144990 RMS(Int)= 0.00224225 Iteration 2 RMS(Cart)= 0.00189617 RMS(Int)= 0.00162153 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00162151 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00162151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 0.00322 0.00000 -0.01066 -0.01060 2.62371 R2 2.69966 -0.01084 0.00000 -0.00714 -0.00803 2.69162 R3 2.08887 -0.00059 0.00000 -0.00328 -0.00328 2.08559 R4 2.10010 0.00030 0.00000 -0.00856 -0.00856 2.09154 R5 2.81060 -0.00007 0.00000 0.00249 0.00268 2.81328 R6 4.43511 0.00527 0.00000 0.03280 0.03365 4.46876 R7 2.70235 0.00040 0.00000 -0.04425 -0.04510 2.65724 R8 2.10444 -0.00023 0.00000 -0.00503 -0.00503 2.09941 R9 2.83562 0.00108 0.00000 -0.00408 -0.00377 2.83185 R10 3.53748 -0.00870 0.00000 0.18596 0.18521 3.72269 R11 2.08784 -0.00078 0.00000 -0.00258 -0.00258 2.08526 R12 2.11938 0.00029 0.00000 -0.00004 -0.00004 2.11934 R13 2.12190 0.00047 0.00000 0.00187 0.00187 2.12377 R14 2.85729 0.00098 0.00000 0.01392 0.01461 2.87191 R15 2.11937 0.00030 0.00000 0.00046 0.00046 2.11983 R16 2.12548 0.00034 0.00000 0.00115 0.00115 2.12664 R17 2.86745 0.00070 0.00000 -0.00829 -0.00813 2.85933 R18 2.73656 -0.01607 0.00000 -0.07283 -0.07225 2.66432 R19 2.09933 0.00097 0.00000 -0.00835 -0.00835 2.09097 R20 2.63981 -0.00126 0.00000 -0.00129 -0.00197 2.63784 R21 2.30382 0.00192 0.00000 0.00122 0.00122 2.30504 R22 2.84419 0.00502 0.00000 0.00396 0.00435 2.84854 R23 2.05572 0.00306 0.00000 0.00366 0.00366 2.05937 R24 2.64222 0.00199 0.00000 0.00685 0.00639 2.64861 R25 2.31004 0.00595 0.00000 -0.00187 -0.00187 2.30817 A1 1.98657 0.00288 0.00000 0.02875 0.02898 2.01555 A2 2.07537 0.00385 0.00000 0.01068 0.00845 2.08382 A3 1.99688 0.00090 0.00000 0.02067 0.01842 2.01530 A4 2.06249 0.00374 0.00000 0.02243 0.02101 2.08351 A5 2.07955 0.00287 0.00000 0.00035 -0.00138 2.07817 A6 1.67386 -0.00591 0.00000 -0.01656 -0.01523 1.65863 A7 1.93048 0.00004 0.00000 0.02660 0.02661 1.95709 A8 1.78753 0.00486 0.00000 -0.00776 -0.00765 1.77989 A9 1.87016 -0.00846 0.00000 -0.04967 -0.05084 1.81932 A10 2.02574 0.00238 0.00000 0.02116 0.01948 2.04522 A11 2.00745 0.00290 0.00000 0.02738 0.02639 2.03384 A12 1.74801 -0.00071 0.00000 -0.00353 -0.00298 1.74503 A13 1.90902 0.00092 0.00000 0.02794 0.02599 1.93500 A14 1.82653 -0.00147 0.00000 -0.02835 -0.02779 1.79874 A15 1.93051 -0.00534 0.00000 -0.06208 -0.06220 1.86831 A16 1.99879 0.00278 0.00000 0.01413 0.01387 2.01266 A17 2.02376 0.00075 0.00000 0.00802 0.00664 2.03040 A18 2.04889 0.00348 0.00000 0.02305 0.02197 2.07086 A19 1.89992 0.00046 0.00000 0.00824 0.00856 1.90848 A20 1.89983 -0.00082 0.00000 -0.00785 -0.00783 1.89200 A21 1.94370 0.00053 0.00000 0.00551 0.00491 1.94860 A22 1.87471 -0.00015 0.00000 -0.00186 -0.00193 1.87278 A23 1.94162 0.00087 0.00000 -0.00122 -0.00107 1.94055 A24 1.90237 -0.00095 0.00000 -0.00330 -0.00316 1.89921 A25 1.93246 0.00062 0.00000 0.01808 0.01733 1.94979 A26 1.93213 0.00013 0.00000 -0.00847 -0.00850 1.92364 A27 1.87220 -0.00064 0.00000 0.00114 0.00158 1.87379 A28 1.92306 0.00123 0.00000 0.00465 0.00518 1.92824 A29 1.92733 -0.00120 0.00000 -0.01372 -0.01384 1.91350 A30 1.87524 -0.00023 0.00000 -0.00265 -0.00277 1.87247 A31 1.85752 -0.00660 0.00000 -0.02887 -0.02837 1.82916 A32 2.07180 0.00157 0.00000 -0.03842 -0.03904 2.03276 A33 1.52930 0.00633 0.00000 0.01805 0.01806 1.54736 A34 1.85147 0.00067 0.00000 0.02138 0.02157 1.87305 A35 1.81081 0.00629 0.00000 0.05492 0.05498 1.86579 A36 2.29236 -0.00836 0.00000 -0.02824 -0.03042 2.26194 A37 1.91823 0.00071 0.00000 -0.01246 -0.01226 1.90596 A38 2.31172 0.00118 0.00000 0.01365 0.01341 2.32513 A39 2.04917 -0.00196 0.00000 0.00064 0.00046 2.04962 A40 1.63110 0.00348 0.00000 0.05327 0.05351 1.68461 A41 1.83594 -0.00086 0.00000 -0.02359 -0.02570 1.81024 A42 0.90000 0.00444 0.00000 0.08240 0.07791 0.97792 A43 1.79435 0.00591 0.00000 0.01132 0.01022 1.80457 A44 2.42821 0.00336 0.00000 0.09846 0.09209 2.52030 A45 1.85476 -0.00115 0.00000 -0.01884 -0.02276 1.83201 A46 1.85178 0.00003 0.00000 0.00000 -0.00037 1.85141 A47 1.96839 -0.00543 0.00000 -0.01280 -0.01249 1.95590 A48 2.22387 0.01731 0.00000 0.04766 0.04664 2.27051 A49 2.05633 -0.00927 0.00000 -0.01952 -0.02044 2.03589 D1 -3.05729 0.00144 0.00000 0.01775 0.01764 -3.03965 D2 0.79810 -0.00833 0.00000 -0.06515 -0.06542 0.73267 D3 -1.18113 0.00465 0.00000 0.00506 0.00514 -1.17599 D4 -0.62326 0.01205 0.00000 0.10731 0.10753 -0.51574 D5 -3.05106 0.00228 0.00000 0.02442 0.02446 -3.02660 D6 1.25290 0.01525 0.00000 0.09463 0.09503 1.34793 D7 0.04844 0.00102 0.00000 0.00362 0.00433 0.05277 D8 2.52105 0.01190 0.00000 0.07405 0.07445 2.59550 D9 -2.41822 -0.01028 0.00000 -0.07740 -0.07755 -2.49577 D10 0.05439 0.00060 0.00000 -0.00697 -0.00743 0.04696 D11 -0.77366 0.00927 0.00000 0.05995 0.05978 -0.71389 D12 -2.91172 0.00720 0.00000 0.04741 0.04708 -2.86464 D13 1.33045 0.00778 0.00000 0.05450 0.05405 1.38450 D14 3.03235 -0.00112 0.00000 -0.01659 -0.01654 3.01581 D15 0.89429 -0.00320 0.00000 -0.02912 -0.02924 0.86506 D16 -1.14672 -0.00262 0.00000 -0.02203 -0.02227 -1.16898 D17 1.09703 -0.00242 0.00000 0.00572 0.00701 1.10404 D18 -1.04103 -0.00450 0.00000 -0.00681 -0.00568 -1.04671 D19 -3.08204 -0.00392 0.00000 0.00028 0.00128 -3.08075 D20 1.11504 -0.00192 0.00000 -0.01982 -0.02177 1.09328 D21 -0.70486 -0.00901 0.00000 -0.04429 -0.04388 -0.74874 D22 -2.43142 -0.00885 0.00000 -0.05039 -0.04482 -2.47624 D23 -3.06357 0.00136 0.00000 -0.00337 -0.00624 -3.06981 D24 1.39972 -0.00573 0.00000 -0.02784 -0.02836 1.37136 D25 -0.32685 -0.00557 0.00000 -0.03394 -0.02930 -0.35615 D26 -1.03143 0.00024 0.00000 0.00307 0.00053 -1.03091 D27 -2.85133 -0.00685 0.00000 -0.02140 -0.02159 -2.87292 D28 1.70529 -0.00669 0.00000 -0.02750 -0.02253 1.68276 D29 -3.12791 -0.00073 0.00000 -0.04282 -0.04302 3.11225 D30 0.69275 -0.01068 0.00000 -0.10822 -0.10863 0.58412 D31 -0.86792 0.00600 0.00000 0.04834 0.04873 -0.81919 D32 2.95274 -0.00395 0.00000 -0.01707 -0.01688 2.93586 D33 1.20150 0.00050 0.00000 -0.01552 -0.01583 1.18567 D34 -1.26102 -0.00945 0.00000 -0.08092 -0.08144 -1.34246 D35 2.99039 -0.00481 0.00000 -0.05120 -0.05177 2.93861 D36 -1.25437 -0.00519 0.00000 -0.05321 -0.05372 -1.30808 D37 0.84343 -0.00657 0.00000 -0.05898 -0.05969 0.78374 D38 -0.97671 0.00211 0.00000 0.03075 0.03120 -0.94551 D39 1.06172 0.00173 0.00000 0.02875 0.02926 1.09098 D40 -3.12366 0.00035 0.00000 0.02297 0.02328 -3.10038 D41 1.02616 -0.00213 0.00000 -0.02216 -0.02205 1.00411 D42 3.06459 -0.00251 0.00000 -0.02416 -0.02399 3.04060 D43 -1.12079 -0.00389 0.00000 -0.02993 -0.02997 -1.15076 D44 1.04361 -0.00001 0.00000 0.00557 0.00555 1.04916 D45 -1.04010 0.00334 0.00000 0.02535 0.02292 -1.01718 D46 2.85246 0.00821 0.00000 0.06732 0.06654 2.91900 D47 -1.06032 -0.00180 0.00000 -0.00588 -0.00466 -1.06497 D48 3.13916 0.00155 0.00000 0.01389 0.01271 -3.13132 D49 0.74853 0.00643 0.00000 0.05586 0.05633 0.80486 D50 -3.11445 0.00058 0.00000 0.00776 0.00789 -3.10657 D51 1.08502 0.00393 0.00000 0.02753 0.02526 1.11027 D52 -1.30561 0.00880 0.00000 0.06950 0.06888 -1.23673 D53 -0.05391 -0.00073 0.00000 0.01547 0.01568 -0.03823 D54 2.08942 0.00070 0.00000 0.02024 0.02048 2.10990 D55 -2.12490 0.00043 0.00000 0.01135 0.01171 -2.11319 D56 -2.17680 -0.00230 0.00000 0.00193 0.00198 -2.17483 D57 -0.03347 -0.00088 0.00000 0.00670 0.00678 -0.02669 D58 2.03539 -0.00114 0.00000 -0.00218 -0.00200 2.03339 D59 2.04239 -0.00204 0.00000 0.00701 0.00695 2.04934 D60 -2.09746 -0.00061 0.00000 0.01178 0.01175 -2.08571 D61 -0.02860 -0.00088 0.00000 0.00289 0.00298 -0.02562 D62 -1.97401 -0.00117 0.00000 0.04315 0.04270 -1.93132 D63 1.26967 -0.00031 0.00000 0.02060 0.02035 1.29002 D64 0.24799 -0.00277 0.00000 -0.00715 -0.00772 0.24027 D65 -2.79152 -0.00191 0.00000 -0.02970 -0.03006 -2.82158 D66 2.71074 -0.00818 0.00000 0.01452 0.01534 2.72607 D67 -0.32877 -0.00733 0.00000 -0.00803 -0.00700 -0.33577 D68 -0.02751 -0.00172 0.00000 -0.01253 -0.00996 -0.03747 D69 1.83015 -0.00095 0.00000 -0.02187 -0.02073 1.80942 D70 -0.51851 -0.01431 0.00000 -0.14646 -0.15157 -0.67008 D71 -2.11435 0.00538 0.00000 0.03297 0.03460 -2.07975 D72 -0.25668 0.00615 0.00000 0.02363 0.02383 -0.23286 D73 -2.60535 -0.00722 0.00000 -0.10097 -0.10702 -2.71236 D74 1.97542 0.00234 0.00000 -0.05779 -0.05455 1.92087 D75 -2.45010 0.00311 0.00000 -0.06713 -0.06533 -2.51543 D76 1.48442 -0.01026 0.00000 -0.19172 -0.19617 1.28825 D77 -0.11605 -0.00210 0.00000 -0.01295 -0.01203 -0.12808 D78 2.94073 -0.00263 0.00000 0.00680 0.00732 2.94806 D79 1.90307 -0.00325 0.00000 0.01512 0.01500 1.91807 D80 -1.52724 0.00525 0.00000 0.07286 0.07437 -1.45287 D81 0.20616 -0.00854 0.00000 -0.03904 -0.03815 0.16801 D82 3.05904 -0.00003 0.00000 0.01870 0.02122 3.08026 D83 2.84065 0.00112 0.00000 0.09541 0.08951 2.93015 D84 -0.58966 0.00962 0.00000 0.15315 0.14887 -0.44078 D85 -0.05565 0.00761 0.00000 0.03602 0.03445 -0.02120 D86 -2.93869 -0.00476 0.00000 -0.02776 -0.02826 -2.96695 Item Value Threshold Converged? Maximum Force 0.017313 0.000450 NO RMS Force 0.005195 0.000300 NO Maximum Displacement 0.151376 0.001800 NO RMS Displacement 0.032273 0.001200 NO Predicted change in Energy=-2.485451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038103 1.367233 -0.202487 2 6 0 3.370132 1.168671 0.135071 3 6 0 2.644392 3.678561 -0.106965 4 6 0 1.627007 2.727423 -0.300689 5 1 0 1.547753 0.671356 -0.904877 6 1 0 0.830284 2.946403 -1.032079 7 1 0 2.363803 4.749005 -0.205186 8 1 0 3.783236 0.141861 0.134046 9 6 0 3.541239 3.468098 1.074995 10 1 0 4.423896 4.155764 0.998781 11 1 0 2.976041 3.751409 2.004150 12 6 0 3.982793 2.018675 1.192635 13 1 0 5.101290 1.944424 1.150033 14 1 0 3.657787 1.603861 2.186995 15 6 0 3.728106 3.352667 -1.719450 16 6 0 2.792171 3.627128 -2.876229 17 6 0 4.229268 2.045433 -1.886141 18 8 0 2.497987 2.426023 -3.523758 19 8 0 2.337960 4.651406 -3.358310 20 6 0 3.328201 1.458046 -2.942201 21 1 0 4.652100 1.185618 -1.366970 22 8 0 3.367084 0.367960 -3.491830 23 1 0 4.270345 4.295015 -1.513803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388407 0.000000 3 C 2.391433 2.623895 0.000000 4 C 1.424346 2.378672 1.406152 0.000000 5 H 1.103648 2.156358 3.298873 2.144467 0.000000 6 H 2.154258 3.312612 2.163996 1.103472 2.388887 7 H 3.397421 3.734603 1.110958 2.153783 4.216957 8 H 2.158768 1.106795 3.723345 3.394621 2.521331 9 C 2.881842 2.489999 1.498552 2.470909 3.964296 10 H 3.861472 3.283160 2.148728 3.398731 4.902776 11 H 3.381312 3.212366 2.138248 2.860196 4.470925 12 C 2.480437 1.488725 2.497098 2.877859 3.484860 13 H 3.397878 2.151476 3.259390 3.845559 4.297788 14 H 2.896376 2.117198 3.254781 3.402209 3.857652 15 C 3.016494 2.887426 1.969961 2.611212 3.550619 16 C 3.581151 3.930137 2.773681 2.966561 3.764491 17 C 2.845320 2.364767 2.888668 3.122584 3.168830 18 O 3.516158 3.965930 3.642081 3.352256 3.292467 19 O 4.564529 5.039695 3.407575 3.681876 4.741788 20 C 3.029625 3.091132 3.665629 3.388652 2.817723 21 H 2.867400 1.974805 3.439952 3.558835 3.180403 22 O 3.685717 3.714237 4.789537 4.333395 3.177159 23 H 3.908243 3.647354 2.236723 3.303971 4.573204 6 7 8 9 10 6 H 0.000000 7 H 2.506952 0.000000 8 H 4.236181 4.832768 0.000000 9 C 3.472925 2.160079 3.465227 0.000000 10 H 4.301278 2.458751 4.155675 1.121506 0.000000 11 H 3.804076 2.500240 4.144598 1.123852 1.808468 12 C 3.968419 3.468391 2.163993 1.519748 2.190731 13 H 4.899701 4.146821 2.453311 2.181965 2.317707 14 H 4.489947 4.157986 2.523447 2.173823 2.917359 15 C 3.005811 2.470643 3.707798 2.803063 2.918539 16 C 2.777278 2.928580 4.710738 4.024744 4.237651 17 C 3.618599 3.689833 2.811349 3.356439 3.579686 18 O 3.043105 4.053045 4.499866 4.829371 5.210997 19 O 3.254454 3.154740 5.883992 4.743657 4.856030 20 C 3.478988 4.387679 3.376787 4.497060 4.899956 21 H 4.221231 4.391330 2.024204 3.522346 3.804027 22 O 4.374253 5.567958 3.656676 5.522415 5.969078 23 H 3.726235 2.356584 4.494593 2.813763 2.521120 11 12 13 14 15 11 H 0.000000 12 C 2.162053 0.000000 13 H 2.917429 1.121768 0.000000 14 H 2.260568 1.125367 1.809689 0.000000 15 C 3.819659 3.213198 3.478896 4.280605 0.000000 16 C 4.885423 4.534353 4.937035 5.520791 1.513090 17 C 4.428916 3.088742 3.160534 4.136666 1.409897 18 O 5.704643 4.961345 5.371540 5.885047 2.372212 19 O 5.474771 5.508888 5.940446 6.463735 2.510993 20 C 5.463507 4.223702 4.486288 5.141842 2.290116 21 H 4.555975 2.773722 2.666995 3.714061 2.382039 22 O 6.465789 5.004814 5.199961 5.819021 3.490006 23 H 3.787707 3.548128 3.648530 4.616648 1.106495 16 17 18 19 20 16 C 0.000000 17 C 2.355267 0.000000 18 O 1.395884 2.413291 0.000000 19 O 1.219776 3.540540 2.237255 0.000000 20 C 2.235307 1.507384 1.401586 3.369165 0.000000 21 H 3.420259 1.089774 3.290979 4.618697 2.075639 22 O 3.366254 2.476997 2.234272 4.407361 1.221430 23 H 2.118319 2.280557 3.267154 2.695056 3.313056 21 22 23 21 H 0.000000 22 O 2.614356 0.000000 23 H 3.136183 4.488900 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 6 0 -1.044523 0.837430 1.354352 2 6 0 -1.523790 1.317337 0.142879 3 6 0 -1.189012 -1.282598 0.257286 4 6 0 -0.893970 -0.576525 1.436979 5 1 0 -0.298370 1.427637 1.913771 6 1 0 -0.080201 -0.945116 2.084722 7 1 0 -1.054301 -2.385154 0.278558 8 1 0 -1.573698 2.409910 -0.026793 9 6 0 -2.461404 -0.913708 -0.443141 10 1 0 -2.475403 -1.384853 -1.460787 11 1 0 -3.322951 -1.343917 0.136255 12 6 0 -2.635127 0.593388 -0.533236 13 1 0 -2.712780 0.916166 -1.604752 14 1 0 -3.591783 0.894951 -0.023019 15 6 0 0.296249 -0.674620 -0.885128 16 6 0 1.548204 -1.115343 -0.158621 17 6 0 0.399792 0.715852 -1.094121 18 8 0 2.215512 0.009187 0.329873 19 8 0 2.082817 -2.199911 0.001861 20 6 0 1.542187 1.119620 -0.197399 21 1 0 -0.167258 1.632050 -1.257347 22 8 0 2.077300 2.207181 -0.046545 23 1 0 0.040068 -1.478324 -1.601204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3098053 0.7922457 0.6088990 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 465.6423152379 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002631 0.001981 -0.005251 Ang= 0.71 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) = 0.114805186205E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016832288 0.021827164 -0.029243963 2 6 -0.024881229 -0.027847776 0.038106430 3 6 -0.029281015 0.010259312 0.028329284 4 6 0.021281031 -0.013651410 -0.027141797 5 1 -0.007540093 -0.008094043 0.012864669 6 1 -0.009976268 0.003238171 0.011682974 7 1 0.002937588 -0.000627222 -0.009125703 8 1 0.001365389 -0.000071872 -0.008270243 9 6 0.007909122 -0.001253272 -0.006369522 10 1 0.000899728 -0.001405204 0.000682951 11 1 -0.000454781 0.001709255 -0.000701319 12 6 0.006160705 0.005477956 -0.008492958 13 1 -0.000069140 0.000281186 0.000030068 14 1 0.000853239 -0.000304085 0.000089588 15 6 0.026598269 0.018397549 -0.008280708 16 6 -0.001679033 -0.001899931 0.001657172 17 6 -0.064066292 -0.002668018 0.005781554 18 8 -0.003444224 0.000110938 -0.000141641 19 8 -0.002754476 -0.000470719 0.002214130 20 6 0.024224973 -0.006569216 -0.015613759 21 1 0.033419895 0.016892136 0.003023237 22 8 -0.009276073 -0.005513768 0.000113215 23 1 0.010940399 -0.007817131 0.008806341 ------------------------------------------------------------------- Cartesian Forces: Max 0.064066292 RMS 0.015466442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012345336 RMS 0.003932803 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 --- -0.11029 -0.01530 -0.00159 0.00045 0.00317 Eigenvalues --- 0.00386 0.00526 0.00978 0.01247 0.01361 Eigenvalues --- 0.01796 0.02086 0.02247 0.02573 0.03118 Eigenvalues --- 0.03315 0.03506 0.03567 0.03646 0.03705 Eigenvalues --- 0.03852 0.04061 0.04257 0.04389 0.05025 Eigenvalues --- 0.05348 0.06033 0.06664 0.07181 0.07340 Eigenvalues --- 0.07459 0.08341 0.09540 0.09926 0.11144 Eigenvalues --- 0.12585 0.13135 0.13791 0.15629 0.19452 Eigenvalues --- 0.22449 0.24811 0.25905 0.26361 0.28537 Eigenvalues --- 0.31511 0.32041 0.32227 0.32267 0.32364 Eigenvalues --- 0.32542 0.33571 0.34058 0.35092 0.36592 Eigenvalues --- 0.37162 0.38031 0.40392 0.45613 0.48426 Eigenvalues --- 0.53974 1.29108 1.37153 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 -0.63086 -0.43234 0.33657 -0.18890 0.16360 R1 D74 A33 D70 D6 1 0.14586 0.11955 0.11127 -0.09657 0.08951 RFO step: Lambda0=1.995205063D-04 Lambda=-4.16274284D-02. 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)= 0.06652986 RMS(Int)= 0.01124733 Iteration 2 RMS(Cart)= 0.00931873 RMS(Int)= 0.00311829 Iteration 3 RMS(Cart)= 0.00017318 RMS(Int)= 0.00311245 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00311245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62371 -0.00335 0.00000 -0.00154 -0.00092 2.62279 R2 2.69162 -0.00043 0.00000 -0.03672 -0.03514 2.65648 R3 2.08559 0.00027 0.00000 -0.00423 -0.00423 2.08137 R4 2.09154 0.00058 0.00000 0.00385 0.00385 2.09539 R5 2.81328 0.00031 0.00000 -0.00616 -0.00667 2.80662 R6 4.46876 0.01006 0.00000 0.03353 0.03109 4.49986 R7 2.65724 0.00102 0.00000 0.00940 0.01027 2.66751 R8 2.09941 -0.00054 0.00000 -0.00816 -0.00816 2.09124 R9 2.83185 -0.00125 0.00000 -0.01430 -0.01302 2.81883 R10 3.72269 0.00251 0.00000 0.13122 0.13226 3.85494 R11 2.08526 0.00010 0.00000 -0.00321 -0.00321 2.08205 R12 2.11934 -0.00020 0.00000 -0.00046 -0.00046 2.11888 R13 2.12377 0.00008 0.00000 0.00370 0.00370 2.12747 R14 2.87191 -0.00147 0.00000 -0.00592 -0.00492 2.86698 R15 2.11983 -0.00009 0.00000 -0.00021 -0.00021 2.11963 R16 2.12664 -0.00006 0.00000 0.00262 0.00262 2.12925 R17 2.85933 0.00065 0.00000 -0.02333 -0.02417 2.83515 R18 2.66432 -0.00451 0.00000 0.06908 0.06618 2.73050 R19 2.09097 0.00034 0.00000 -0.00830 -0.00830 2.08267 R20 2.63784 0.00322 0.00000 0.01148 0.01255 2.65038 R21 2.30504 -0.00024 0.00000 0.00134 0.00134 2.30638 R22 2.84854 0.00648 0.00000 -0.02932 -0.02971 2.81883 R23 2.05937 0.00108 0.00000 -0.00309 -0.00309 2.05629 R24 2.64861 0.00335 0.00000 0.01454 0.01545 2.66406 R25 2.30817 0.00457 0.00000 -0.00122 -0.00122 2.30695 A1 2.01555 0.00132 0.00000 0.01353 0.01216 2.02771 A2 2.08382 0.00230 0.00000 0.01311 0.00964 2.09346 A3 2.01530 0.00180 0.00000 0.04677 0.04352 2.05882 A4 2.08351 0.00191 0.00000 -0.00385 -0.00429 2.07922 A5 2.07817 0.00248 0.00000 0.02295 0.02180 2.09996 A6 1.65863 -0.00335 0.00000 0.01058 0.01056 1.66920 A7 1.95709 0.00034 0.00000 0.01241 0.01255 1.96964 A8 1.77989 0.00182 0.00000 0.00941 0.01028 1.79017 A9 1.81932 -0.00633 0.00000 -0.07468 -0.07517 1.74415 A10 2.04522 0.00235 0.00000 0.01674 0.01476 2.05998 A11 2.03384 0.00227 0.00000 0.02614 0.02251 2.05636 A12 1.74503 -0.00213 0.00000 -0.02822 -0.02671 1.71833 A13 1.93500 0.00146 0.00000 0.04127 0.03946 1.97447 A14 1.79874 -0.00141 0.00000 -0.02283 -0.02234 1.77640 A15 1.86831 -0.00466 0.00000 -0.06320 -0.06290 1.80541 A16 2.01266 0.00186 0.00000 0.03059 0.02973 2.04238 A17 2.03040 0.00090 0.00000 0.02699 0.02417 2.05457 A18 2.07086 0.00263 0.00000 0.01224 0.00846 2.07931 A19 1.90848 0.00040 0.00000 0.00738 0.00722 1.91570 A20 1.89200 -0.00081 0.00000 -0.01119 -0.01115 1.88085 A21 1.94860 0.00079 0.00000 0.01213 0.01226 1.96087 A22 1.87278 0.00001 0.00000 -0.00262 -0.00258 1.87020 A23 1.94055 0.00055 0.00000 -0.00025 -0.00063 1.93992 A24 1.89921 -0.00101 0.00000 -0.00647 -0.00627 1.89294 A25 1.94979 0.00225 0.00000 0.02081 0.01903 1.96882 A26 1.92364 -0.00008 0.00000 0.00095 0.00135 1.92499 A27 1.87379 -0.00117 0.00000 -0.00881 -0.00827 1.86552 A28 1.92824 0.00023 0.00000 0.00500 0.00512 1.93336 A29 1.91350 -0.00151 0.00000 -0.01558 -0.01479 1.89871 A30 1.87247 0.00013 0.00000 -0.00397 -0.00423 1.86823 A31 1.82916 -0.00393 0.00000 -0.01715 -0.01771 1.81144 A32 2.03276 0.00098 0.00000 -0.02690 -0.03015 2.00261 A33 1.54736 0.00215 0.00000 -0.03039 -0.02938 1.51798 A34 1.87305 -0.00122 0.00000 -0.01407 -0.01542 1.85763 A35 1.86579 0.00583 0.00000 0.07709 0.07811 1.94389 A36 2.26194 -0.00376 0.00000 0.00597 0.00435 2.26629 A37 1.90596 0.00132 0.00000 0.00378 0.00214 1.90810 A38 2.32513 -0.00049 0.00000 0.00268 0.00344 2.32857 A39 2.04962 -0.00091 0.00000 -0.00634 -0.00533 2.04429 A40 1.68461 0.00070 0.00000 0.01584 0.01773 1.70234 A41 1.81024 0.00006 0.00000 -0.01893 -0.01763 1.79260 A42 0.97792 0.00174 0.00000 0.04077 0.05909 1.03700 A43 1.80457 0.00573 0.00000 0.03452 0.03453 1.83909 A44 2.52030 -0.00308 0.00000 -0.07747 -0.09294 2.42736 A45 1.83201 0.00155 0.00000 0.12159 0.12665 1.95866 A46 1.85141 0.00143 0.00000 0.03056 0.03062 1.88203 A47 1.95590 -0.00585 0.00000 -0.02691 -0.02979 1.92611 A48 2.27051 0.01024 0.00000 0.05055 0.05034 2.32085 A49 2.03589 -0.00288 0.00000 -0.00545 -0.00676 2.02913 D1 -3.03965 0.00048 0.00000 -0.02612 -0.02594 -3.06559 D2 0.73267 -0.00777 0.00000 -0.08449 -0.08487 0.64780 D3 -1.17599 0.00106 0.00000 -0.00955 -0.00850 -1.18449 D4 -0.51574 0.00992 0.00000 0.11001 0.11002 -0.40572 D5 -3.02660 0.00168 0.00000 0.05164 0.05109 -2.97551 D6 1.34793 0.01050 0.00000 0.12658 0.12746 1.47539 D7 0.05277 -0.00004 0.00000 0.00189 0.00272 0.05548 D8 2.59550 0.00934 0.00000 0.11570 0.11798 2.71348 D9 -2.49577 -0.00930 0.00000 -0.11722 -0.11852 -2.61429 D10 0.04696 0.00008 0.00000 -0.00342 -0.00326 0.04370 D11 -0.71389 0.00719 0.00000 0.07223 0.07282 -0.64107 D12 -2.86464 0.00538 0.00000 0.05054 0.05150 -2.81314 D13 1.38450 0.00592 0.00000 0.05976 0.06048 1.44499 D14 3.01581 -0.00096 0.00000 0.02374 0.02335 3.03916 D15 0.86506 -0.00278 0.00000 0.00205 0.00202 0.86708 D16 -1.16898 -0.00223 0.00000 0.01128 0.01101 -1.15798 D17 1.10404 0.00010 0.00000 0.04668 0.04540 1.14944 D18 -1.04671 -0.00172 0.00000 0.02499 0.02408 -1.02263 D19 -3.08075 -0.00118 0.00000 0.03422 0.03306 -3.04769 D20 1.09328 0.00103 0.00000 -0.05793 -0.05724 1.03603 D21 -0.74874 -0.00518 0.00000 -0.09503 -0.09486 -0.84360 D22 -2.47624 -0.00727 0.00000 -0.26056 -0.26080 -2.73704 D23 -3.06981 0.00244 0.00000 -0.05657 -0.05596 -3.12577 D24 1.37136 -0.00376 0.00000 -0.09367 -0.09358 1.27778 D25 -0.35615 -0.00586 0.00000 -0.25920 -0.25951 -0.61566 D26 -1.03091 0.00121 0.00000 -0.06664 -0.06514 -1.09605 D27 -2.87292 -0.00500 0.00000 -0.10374 -0.10276 -2.97569 D28 1.68276 -0.00709 0.00000 -0.26927 -0.26870 1.41406 D29 3.11225 -0.00103 0.00000 -0.03714 -0.03595 3.07630 D30 0.58412 -0.01001 0.00000 -0.15925 -0.15871 0.42541 D31 -0.81919 0.00701 0.00000 0.08320 0.08428 -0.73491 D32 2.93586 -0.00197 0.00000 -0.03891 -0.03848 2.89738 D33 1.18567 0.00106 0.00000 0.00091 0.00155 1.18722 D34 -1.34246 -0.00792 0.00000 -0.12120 -0.12121 -1.46367 D35 2.93861 -0.00561 0.00000 -0.08154 -0.08180 2.85681 D36 -1.30808 -0.00584 0.00000 -0.08688 -0.08721 -1.39529 D37 0.78374 -0.00713 0.00000 -0.09472 -0.09479 0.68895 D38 -0.94551 0.00230 0.00000 0.02138 0.02250 -0.92301 D39 1.09098 0.00207 0.00000 0.01604 0.01709 1.10807 D40 -3.10038 0.00078 0.00000 0.00820 0.00951 -3.09088 D41 1.00411 -0.00114 0.00000 -0.01917 -0.01966 0.98445 D42 3.04060 -0.00136 0.00000 -0.02452 -0.02507 3.01553 D43 -1.15076 -0.00265 0.00000 -0.03236 -0.03265 -1.18341 D44 1.04916 -0.00081 0.00000 -0.07796 -0.07896 0.97021 D45 -1.01718 0.00295 0.00000 -0.03284 -0.03216 -1.04934 D46 2.91900 0.00559 0.00000 -0.00727 -0.00665 2.91235 D47 -1.06497 -0.00207 0.00000 -0.07756 -0.07812 -1.14309 D48 -3.13132 0.00169 0.00000 -0.03244 -0.03132 3.12055 D49 0.80486 0.00433 0.00000 -0.00686 -0.00581 0.79905 D50 -3.10657 -0.00112 0.00000 -0.08715 -0.08802 3.08860 D51 1.11027 0.00264 0.00000 -0.04203 -0.04122 1.06906 D52 -1.23673 0.00527 0.00000 -0.01646 -0.01571 -1.25244 D53 -0.03823 -0.00052 0.00000 0.01159 0.01144 -0.02679 D54 2.10990 0.00113 0.00000 0.03108 0.03078 2.14069 D55 -2.11319 0.00051 0.00000 0.01967 0.01964 -2.09355 D56 -2.17483 -0.00198 0.00000 -0.00637 -0.00634 -2.18117 D57 -0.02669 -0.00033 0.00000 0.01312 0.01300 -0.01369 D58 2.03339 -0.00096 0.00000 0.00171 0.00186 2.03525 D59 2.04934 -0.00169 0.00000 0.00099 0.00103 2.05037 D60 -2.08571 -0.00004 0.00000 0.02048 0.02038 -2.06533 D61 -0.02562 -0.00067 0.00000 0.00908 0.00924 -0.01639 D62 -1.93132 -0.00205 0.00000 -0.04536 -0.04157 -1.97289 D63 1.29002 -0.00089 0.00000 -0.04697 -0.04536 1.24466 D64 0.24027 -0.00375 0.00000 -0.09409 -0.09354 0.14673 D65 -2.82158 -0.00259 0.00000 -0.09570 -0.09733 -2.91891 D66 2.72607 -0.00476 0.00000 -0.02869 -0.02427 2.70180 D67 -0.33577 -0.00361 0.00000 -0.03030 -0.02806 -0.36383 D68 -0.03747 -0.00130 0.00000 0.05869 0.05738 0.01991 D69 1.80942 0.00002 0.00000 0.04977 0.05106 1.86048 D70 -0.67008 -0.01235 0.00000 -0.20780 -0.19809 -0.86817 D71 -2.07975 0.00397 0.00000 0.10681 0.10693 -1.97282 D72 -0.23286 0.00530 0.00000 0.09789 0.10062 -0.13224 D73 -2.71236 -0.00707 0.00000 -0.15968 -0.14853 -2.86090 D74 1.92087 -0.00015 0.00000 -0.01317 -0.01613 1.90474 D75 -2.51543 0.00117 0.00000 -0.02209 -0.02244 -2.53787 D76 1.28825 -0.01120 0.00000 -0.27966 -0.27159 1.01666 D77 -0.12808 -0.00034 0.00000 0.03062 0.03149 -0.09659 D78 2.94806 -0.00129 0.00000 0.03232 0.03497 2.98303 D79 1.91807 -0.00370 0.00000 -0.06507 -0.06455 1.85353 D80 -1.45287 0.00371 0.00000 0.03070 0.02866 -1.42421 D81 0.16801 -0.00613 0.00000 -0.08663 -0.08812 0.07989 D82 3.08026 0.00127 0.00000 0.00914 0.00509 3.08535 D83 2.93015 -0.00168 0.00000 -0.01097 0.00341 2.93357 D84 -0.44078 0.00572 0.00000 0.08480 0.09661 -0.34417 D85 -0.02120 0.00432 0.00000 0.03109 0.03251 0.01131 D86 -2.96695 -0.00397 0.00000 -0.05928 -0.05237 -3.01932 Item Value Threshold Converged? Maximum Force 0.012345 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.284861 0.001800 NO RMS Displacement 0.072390 0.001200 NO Predicted change in Energy=-3.318175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980958 1.407659 -0.245453 2 6 0 3.296734 1.152393 0.114948 3 6 0 2.615266 3.717700 -0.063691 4 6 0 1.605880 2.761100 -0.305828 5 1 0 1.436299 0.691961 -0.881244 6 1 0 0.757428 3.029252 -0.955544 7 1 0 2.353601 4.787794 -0.168944 8 1 0 3.665334 0.106644 0.107272 9 6 0 3.570229 3.454990 1.051694 10 1 0 4.469606 4.115917 0.944342 11 1 0 3.061112 3.740794 2.014273 12 6 0 3.971305 1.994239 1.135762 13 1 0 5.084674 1.882297 1.058345 14 1 0 3.668291 1.592155 2.143770 15 6 0 3.739249 3.397396 -1.735652 16 6 0 2.766134 3.585004 -2.862039 17 6 0 4.261360 2.056388 -1.865583 18 8 0 2.564994 2.357970 -3.510883 19 8 0 2.206256 4.561923 -3.332943 20 6 0 3.452062 1.419800 -2.944866 21 1 0 4.802842 1.323661 -1.270641 22 8 0 3.500744 0.327088 -3.487013 23 1 0 4.260619 4.337917 -1.494356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387918 0.000000 3 C 2.402431 2.660284 0.000000 4 C 1.405749 2.371493 1.411585 0.000000 5 H 1.101412 2.160004 3.348650 2.154344 0.000000 6 H 2.151934 3.334161 2.172769 1.101775 2.435019 7 H 3.401475 3.766462 1.106638 2.164559 4.257307 8 H 2.157354 1.108835 3.764518 3.384987 2.507660 9 C 2.898264 2.500848 1.491661 2.486566 3.990518 10 H 3.865701 3.293326 2.147856 3.405786 4.925159 11 H 3.422954 3.219126 2.125381 2.908671 4.507707 12 C 2.492651 1.485197 2.499568 2.874280 3.491489 13 H 3.399738 2.149298 3.275003 3.838654 4.299947 14 H 2.930788 2.108925 3.240322 3.408885 3.865598 15 C 3.044887 2.942886 2.039948 2.645852 3.654172 16 C 3.493402 3.880926 2.805552 2.925615 3.749895 17 C 2.871569 2.381221 2.952355 3.159277 3.288093 18 O 3.450684 3.890438 3.706012 3.369687 3.311274 19 O 4.419586 4.970110 3.401178 3.573072 4.645457 20 C 3.074269 3.075402 3.779119 3.488839 2.975162 21 H 3.003514 2.053667 3.460295 3.635610 3.447360 22 O 3.739665 3.700929 4.898924 4.431124 3.344413 23 H 3.917018 3.696823 2.266861 3.308563 4.652493 6 7 8 9 10 6 H 0.000000 7 H 2.501795 0.000000 8 H 4.257597 4.869302 0.000000 9 C 3.481681 2.178648 3.480287 0.000000 10 H 4.309370 2.483606 4.173944 1.121262 0.000000 11 H 3.825318 2.522541 4.148347 1.125808 1.808128 12 C 3.971626 3.481834 2.171272 1.517142 2.187798 13 H 4.908799 4.172159 2.464144 2.183335 2.319561 14 H 4.488220 4.158024 2.520729 2.161574 2.906906 15 C 3.104087 2.511534 3.772384 2.793060 2.869157 16 C 2.824620 2.978195 4.660939 3.997596 4.203834 17 C 3.748623 3.738811 2.837059 3.308210 3.490087 18 O 3.201198 4.137305 4.401165 4.799068 5.154314 19 O 3.178082 3.175472 5.814937 4.723427 4.859716 20 C 3.716018 4.500638 3.329476 4.486474 4.840494 21 H 4.401556 4.383234 2.161873 3.384544 3.579649 22 O 4.608233 5.676567 3.604798 5.512572 5.910230 23 H 3.778263 2.365550 4.563250 2.781829 2.457684 11 12 13 14 15 11 H 0.000000 12 C 2.156545 0.000000 13 H 2.909057 1.121657 0.000000 14 H 2.236534 1.126752 1.807891 0.000000 15 C 3.826190 3.204328 3.451393 4.279468 0.000000 16 C 4.887709 4.468263 4.862535 5.462917 1.500299 17 C 4.396715 3.015968 3.042615 4.079480 1.444917 18 O 5.717139 4.868399 5.239550 5.811956 2.368696 19 O 5.477020 5.447726 5.894836 6.399332 2.501505 20 C 5.489345 4.153446 4.347990 5.096143 2.335713 21 H 4.434729 2.632851 2.411572 3.607977 2.376519 22 O 6.489284 4.936685 5.058437 5.773576 3.542730 23 H 3.755776 3.534692 3.636677 4.596306 1.102103 16 17 18 19 20 16 C 0.000000 17 C 2.359088 0.000000 18 O 1.402522 2.382356 0.000000 19 O 1.220485 3.557289 2.240037 0.000000 20 C 2.272766 1.491663 1.409761 3.402289 0.000000 21 H 3.434298 1.088140 3.331132 4.634835 2.153341 22 O 3.397685 2.489588 2.236219 4.430944 1.220784 23 H 2.161231 2.311533 3.295711 2.766042 3.357551 21 22 23 21 H 0.000000 22 O 2.756976 0.000000 23 H 3.070797 4.542558 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 6 0 -0.978588 0.729884 1.432731 2 6 0 -1.447270 1.347101 0.281342 3 6 0 -1.283418 -1.306742 0.195434 4 6 0 -0.924479 -0.674558 1.405425 5 1 0 -0.276183 1.261000 2.094284 6 1 0 -0.209797 -1.173070 2.079682 7 1 0 -1.186484 -2.407476 0.135125 8 1 0 -1.442016 2.454339 0.222084 9 6 0 -2.471370 -0.782086 -0.538431 10 1 0 -2.463937 -1.162642 -1.593111 11 1 0 -3.392644 -1.197242 -0.042101 12 6 0 -2.548258 0.732707 -0.503615 13 1 0 -2.567184 1.154077 -1.542944 14 1 0 -3.513090 1.035768 -0.006801 15 6 0 0.290296 -0.686965 -0.945043 16 6 0 1.493009 -1.144726 -0.173788 17 6 0 0.412183 0.746508 -1.079516 18 8 0 2.192682 -0.026154 0.301945 19 8 0 1.983285 -2.241256 0.042631 20 6 0 1.577413 1.125802 -0.228966 21 1 0 -0.207060 1.603929 -1.335280 22 8 0 2.144672 2.186311 -0.019565 23 1 0 -0.023827 -1.441445 -1.684446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807328 0.7996504 0.6140432 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 464.9817067093 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.019903 0.001294 0.015569 Ang= -2.90 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) = -0.140746923429E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022833097 0.004295362 -0.017995409 2 6 -0.022903872 -0.024368703 0.026462317 3 6 -0.032953814 -0.004321721 0.020155213 4 6 0.019438429 0.013553299 -0.020648970 5 1 -0.006047535 -0.005146746 0.009598498 6 1 -0.006861712 0.002594062 0.008657945 7 1 0.002241325 -0.000324708 -0.006764412 8 1 0.001499903 0.002396158 -0.008307065 9 6 0.004245743 0.000881379 -0.003751216 10 1 0.000880124 -0.001032081 0.000206702 11 1 0.000241050 0.001885146 -0.000402176 12 6 0.004153531 0.002312123 -0.004057881 13 1 0.000126266 0.000630434 -0.000229485 14 1 0.001359102 -0.000830139 0.000382604 15 6 0.032205820 -0.026674886 -0.013591309 16 6 0.002562042 -0.007247081 -0.002484177 17 6 -0.057397654 0.030203777 0.013605913 18 8 -0.002238634 0.000909543 -0.001128828 19 8 -0.002724191 -0.001667399 0.001638315 20 6 0.011836936 0.006448628 -0.005414048 21 1 0.024110805 0.016093550 -0.002740994 22 8 -0.004931215 -0.002506390 0.000681847 23 1 0.008324454 -0.008083609 0.006126616 ------------------------------------------------------------------- Cartesian Forces: Max 0.057397654 RMS 0.013907776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039415501 RMS 0.004769813 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 --- -0.10935 -0.00572 -0.00313 0.00043 0.00259 Eigenvalues --- 0.00384 0.00642 0.00979 0.01301 0.01394 Eigenvalues --- 0.01863 0.02081 0.02273 0.02542 0.03105 Eigenvalues --- 0.03259 0.03435 0.03533 0.03631 0.03692 Eigenvalues --- 0.03814 0.04015 0.04197 0.04334 0.05016 Eigenvalues --- 0.05133 0.05991 0.06637 0.07127 0.07263 Eigenvalues --- 0.07328 0.08651 0.09595 0.09865 0.11244 Eigenvalues --- 0.12548 0.13083 0.13826 0.15583 0.19266 Eigenvalues --- 0.22637 0.24828 0.25929 0.26274 0.28462 Eigenvalues --- 0.31501 0.31952 0.32233 0.32267 0.32362 Eigenvalues --- 0.32536 0.33562 0.34040 0.35092 0.36570 Eigenvalues --- 0.37144 0.38012 0.40368 0.45544 0.47946 Eigenvalues --- 0.54216 1.29108 1.37095 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 -0.66279 -0.42265 0.31353 -0.18111 0.15980 R1 D74 A33 A8 D63 1 0.14504 0.12882 0.11834 0.08242 0.08195 RFO step: Lambda0=7.107456036D-03 Lambda=-3.53400989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.07052817 RMS(Int)= 0.00473524 Iteration 2 RMS(Cart)= 0.00425292 RMS(Int)= 0.00226553 Iteration 3 RMS(Cart)= 0.00004209 RMS(Int)= 0.00226507 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00226507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62279 -0.00854 0.00000 0.01603 0.01675 2.63954 R2 2.65648 0.01031 0.00000 0.01563 0.01557 2.67205 R3 2.08137 0.00079 0.00000 -0.00077 -0.00077 2.08060 R4 2.09539 -0.00170 0.00000 -0.00018 -0.00018 2.09522 R5 2.80662 0.00033 0.00000 0.00799 0.00780 2.81442 R6 4.49986 0.00740 0.00000 -0.08504 -0.08629 4.41357 R7 2.66751 -0.01389 0.00000 0.00159 0.00087 2.66838 R8 2.09124 -0.00020 0.00000 0.00235 0.00235 2.09360 R9 2.81883 0.00010 0.00000 0.00739 0.00838 2.82721 R10 3.85494 0.00685 0.00000 -0.14792 -0.14718 3.70777 R11 2.08205 0.00081 0.00000 -0.00029 -0.00029 2.08176 R12 2.11888 0.00008 0.00000 0.00071 0.00071 2.11958 R13 2.12747 0.00003 0.00000 0.00012 0.00012 2.12759 R14 2.86698 -0.00109 0.00000 0.00313 0.00416 2.87115 R15 2.11963 0.00008 0.00000 0.00080 0.00080 2.12043 R16 2.12925 0.00027 0.00000 0.00017 0.00017 2.12942 R17 2.83515 0.00261 0.00000 0.01115 0.01095 2.84611 R18 2.73050 -0.03942 0.00000 -0.11015 -0.11175 2.61875 R19 2.08267 -0.00162 0.00000 0.00067 0.00067 2.08334 R20 2.65038 -0.00672 0.00000 0.00061 0.00140 2.65178 R21 2.30638 -0.00072 0.00000 -0.00085 -0.00085 2.30553 R22 2.81883 0.00155 0.00000 -0.00568 -0.00602 2.81281 R23 2.05629 -0.00034 0.00000 -0.00025 -0.00025 2.05603 R24 2.66406 -0.00477 0.00000 0.01116 0.01165 2.67571 R25 2.30695 0.00174 0.00000 0.00143 0.00143 2.30838 A1 2.02771 -0.00004 0.00000 0.00426 0.00520 2.03291 A2 2.09346 0.00192 0.00000 0.01059 0.00964 2.10310 A3 2.05882 0.00030 0.00000 0.00755 0.00607 2.06489 A4 2.07922 0.00181 0.00000 -0.00056 -0.00141 2.07781 A5 2.09996 0.00262 0.00000 0.00641 0.00577 2.10573 A6 1.66920 -0.00514 0.00000 -0.01281 -0.01398 1.65522 A7 1.96964 -0.00056 0.00000 0.00616 0.00755 1.97719 A8 1.79017 0.00267 0.00000 0.05135 0.05272 1.84289 A9 1.74415 -0.00440 0.00000 -0.06005 -0.06072 1.68343 A10 2.05998 0.00013 0.00000 -0.00563 -0.00569 2.05429 A11 2.05636 0.00423 0.00000 0.01027 0.00984 2.06619 A12 1.71833 -0.00247 0.00000 -0.01181 -0.01078 1.70755 A13 1.97447 -0.00057 0.00000 0.00590 0.00621 1.98068 A14 1.77640 0.00075 0.00000 0.00708 0.00755 1.78395 A15 1.80541 -0.00417 0.00000 -0.01173 -0.01314 1.79226 A16 2.04238 -0.00083 0.00000 0.00072 0.00012 2.04251 A17 2.05457 0.00157 0.00000 0.00977 0.00933 2.06390 A18 2.07931 0.00164 0.00000 0.01189 0.01158 2.09089 A19 1.91570 0.00056 0.00000 -0.00285 -0.00308 1.91262 A20 1.88085 -0.00053 0.00000 -0.00250 -0.00260 1.87825 A21 1.96087 0.00016 0.00000 0.00642 0.00693 1.96779 A22 1.87020 -0.00025 0.00000 -0.00215 -0.00208 1.86813 A23 1.93992 -0.00108 0.00000 -0.00261 -0.00294 1.93697 A24 1.89294 0.00115 0.00000 0.00338 0.00343 1.89637 A25 1.96882 -0.00052 0.00000 0.00365 0.00292 1.97174 A26 1.92499 0.00046 0.00000 0.00047 0.00080 1.92578 A27 1.86552 0.00007 0.00000 -0.00134 -0.00124 1.86428 A28 1.93336 -0.00069 0.00000 -0.00584 -0.00581 1.92755 A29 1.89871 0.00114 0.00000 0.00601 0.00641 1.90512 A30 1.86823 -0.00040 0.00000 -0.00301 -0.00311 1.86513 A31 1.81144 -0.00671 0.00000 -0.05408 -0.05213 1.75932 A32 2.00261 0.00394 0.00000 0.00681 0.00382 2.00643 A33 1.51798 0.00159 0.00000 0.06227 0.06357 1.58156 A34 1.85763 0.00175 0.00000 0.01285 0.01220 1.86983 A35 1.94389 0.00381 0.00000 0.03020 0.03198 1.97588 A36 2.26629 -0.00538 0.00000 -0.05836 -0.05817 2.20812 A37 1.90810 0.00289 0.00000 -0.00475 -0.00570 1.90240 A38 2.32857 -0.00011 0.00000 -0.00004 0.00047 2.32904 A39 2.04429 -0.00278 0.00000 0.00456 0.00507 2.04935 A40 1.70234 0.00426 0.00000 0.04135 0.04468 1.74701 A41 1.79260 -0.00235 0.00000 -0.05860 -0.06012 1.73248 A42 1.03700 0.00137 0.00000 0.08783 0.10042 1.13743 A43 1.83909 0.00370 0.00000 0.02789 0.02781 1.86690 A44 2.42736 -0.00208 0.00000 -0.05535 -0.07126 2.35610 A45 1.95866 0.00094 0.00000 0.08017 0.08447 2.04312 A46 1.88203 -0.00949 0.00000 -0.01510 -0.01543 1.86659 A47 1.92611 0.00151 0.00000 -0.01085 -0.01214 1.91397 A48 2.32085 0.00274 0.00000 0.03457 0.03513 2.35599 A49 2.02913 -0.00389 0.00000 -0.02129 -0.02095 2.00818 D1 -3.06559 0.00321 0.00000 -0.00320 -0.00204 -3.06764 D2 0.64780 -0.00410 0.00000 -0.02842 -0.02810 0.61970 D3 -1.18449 0.00369 0.00000 0.04929 0.05112 -1.13337 D4 -0.40572 0.00802 0.00000 0.04751 0.04798 -0.35774 D5 -2.97551 0.00071 0.00000 0.02229 0.02192 -2.95359 D6 1.47539 0.00850 0.00000 0.10000 0.10114 1.57653 D7 0.05548 -0.00028 0.00000 0.00225 0.00216 0.05765 D8 2.71348 0.00518 0.00000 0.05258 0.05217 2.76565 D9 -2.61429 -0.00546 0.00000 -0.04831 -0.04776 -2.66205 D10 0.04370 0.00000 0.00000 0.00202 0.00226 0.04596 D11 -0.64107 0.00453 0.00000 0.02773 0.02804 -0.61303 D12 -2.81314 0.00547 0.00000 0.03233 0.03291 -2.78024 D13 1.44499 0.00567 0.00000 0.03640 0.03687 1.48185 D14 3.03916 -0.00301 0.00000 0.00604 0.00608 3.04523 D15 0.86708 -0.00206 0.00000 0.01065 0.01094 0.87803 D16 -1.15798 -0.00187 0.00000 0.01472 0.01491 -1.14307 D17 1.14944 -0.00363 0.00000 -0.02398 -0.02524 1.12420 D18 -1.02263 -0.00269 0.00000 -0.01937 -0.02037 -1.04300 D19 -3.04769 -0.00249 0.00000 -0.01530 -0.01641 -3.06410 D20 1.03603 0.00082 0.00000 -0.05932 -0.06010 0.97593 D21 -0.84360 -0.00374 0.00000 -0.08769 -0.08687 -0.93047 D22 -2.73704 -0.00618 0.00000 -0.21650 -0.21144 -2.94849 D23 -3.12577 0.00174 0.00000 -0.05107 -0.05265 3.10477 D24 1.27778 -0.00282 0.00000 -0.07943 -0.07942 1.19836 D25 -0.61566 -0.00525 0.00000 -0.20824 -0.20399 -0.81965 D26 -1.09605 0.00047 0.00000 -0.04893 -0.05088 -1.14692 D27 -2.97569 -0.00409 0.00000 -0.07729 -0.07765 -3.05333 D28 1.41406 -0.00652 0.00000 -0.20610 -0.20222 1.21184 D29 3.07630 -0.00162 0.00000 0.00405 0.00405 3.08036 D30 0.42541 -0.00713 0.00000 -0.04634 -0.04606 0.37935 D31 -0.73491 0.00393 0.00000 0.02232 0.02238 -0.71253 D32 2.89738 -0.00157 0.00000 -0.02808 -0.02773 2.86965 D33 1.18722 -0.00105 0.00000 0.00477 0.00352 1.19075 D34 -1.46367 -0.00656 0.00000 -0.04563 -0.04658 -1.51026 D35 2.85681 -0.00370 0.00000 -0.01986 -0.01978 2.83704 D36 -1.39529 -0.00399 0.00000 -0.02534 -0.02532 -1.42061 D37 0.68895 -0.00283 0.00000 -0.01895 -0.01861 0.67034 D38 -0.92301 0.00173 0.00000 -0.00684 -0.00667 -0.92968 D39 1.10807 0.00144 0.00000 -0.01232 -0.01222 1.09585 D40 -3.09088 0.00261 0.00000 -0.00592 -0.00551 -3.09638 D41 0.98445 0.00014 0.00000 -0.00254 -0.00252 0.98193 D42 3.01553 -0.00015 0.00000 -0.00802 -0.00807 3.00747 D43 -1.18341 0.00102 0.00000 -0.00163 -0.00136 -1.18477 D44 0.97021 -0.00072 0.00000 -0.07447 -0.07415 0.89606 D45 -1.04934 -0.00056 0.00000 -0.05929 -0.05841 -1.10775 D46 2.91235 0.00333 0.00000 -0.03033 -0.03039 2.88195 D47 -1.14309 -0.00026 0.00000 -0.06666 -0.06672 -1.20981 D48 3.12055 -0.00010 0.00000 -0.05148 -0.05099 3.06956 D49 0.79905 0.00379 0.00000 -0.02252 -0.02297 0.77608 D50 3.08860 0.00157 0.00000 -0.07154 -0.07154 3.01706 D51 1.06906 0.00174 0.00000 -0.05636 -0.05581 1.01324 D52 -1.25244 0.00563 0.00000 -0.02740 -0.02779 -1.28024 D53 -0.02679 0.00006 0.00000 -0.00128 -0.00146 -0.02825 D54 2.14069 -0.00025 0.00000 -0.00241 -0.00271 2.13798 D55 -2.09355 -0.00045 0.00000 -0.00583 -0.00601 -2.09956 D56 -2.18117 0.00002 0.00000 -0.00032 -0.00032 -2.18149 D57 -0.01369 -0.00029 0.00000 -0.00146 -0.00156 -0.01525 D58 2.03525 -0.00049 0.00000 -0.00487 -0.00486 2.03039 D59 2.05037 0.00025 0.00000 0.00174 0.00183 2.05220 D60 -2.06533 -0.00006 0.00000 0.00060 0.00059 -2.06474 D61 -0.01639 -0.00026 0.00000 -0.00281 -0.00272 -0.01910 D62 -1.97289 -0.00283 0.00000 -0.03771 -0.03524 -2.00812 D63 1.24466 -0.00274 0.00000 -0.03385 -0.03263 1.21203 D64 0.14673 -0.00084 0.00000 -0.05073 -0.05077 0.09596 D65 -2.91891 -0.00074 0.00000 -0.04687 -0.04816 -2.96707 D66 2.70180 -0.00290 0.00000 -0.09270 -0.09140 2.61040 D67 -0.36383 -0.00280 0.00000 -0.08884 -0.08880 -0.45263 D68 0.01991 -0.00131 0.00000 0.05995 0.06115 0.08106 D69 1.86048 -0.00164 0.00000 0.01716 0.01860 1.87908 D70 -0.86817 -0.01111 0.00000 -0.18963 -0.18247 -1.05064 D71 -1.97282 0.00368 0.00000 0.11424 0.11502 -1.85780 D72 -0.13224 0.00336 0.00000 0.07144 0.07247 -0.05977 D73 -2.86090 -0.00612 0.00000 -0.13534 -0.12859 -2.98949 D74 1.90474 0.00107 0.00000 0.11661 0.11473 2.01948 D75 -2.53787 0.00075 0.00000 0.07382 0.07218 -2.46569 D76 1.01666 -0.00873 0.00000 -0.13297 -0.12888 0.88778 D77 -0.09659 -0.00068 0.00000 0.00742 0.00632 -0.09027 D78 2.98303 -0.00067 0.00000 0.00412 0.00405 2.98708 D79 1.85353 0.00103 0.00000 -0.03900 -0.03873 1.81480 D80 -1.42421 0.00419 0.00000 -0.01829 -0.01981 -1.44402 D81 0.07989 -0.00384 0.00000 -0.07232 -0.07359 0.00630 D82 3.08535 -0.00068 0.00000 -0.05161 -0.05468 3.03067 D83 2.93357 0.00173 0.00000 0.03885 0.04655 2.98011 D84 -0.34417 0.00489 0.00000 0.05956 0.06546 -0.27871 D85 0.01131 0.00360 0.00000 0.04295 0.04258 0.05389 D86 -3.01932 0.00053 0.00000 0.02134 0.02306 -2.99626 Item Value Threshold Converged? Maximum Force 0.039416 0.000450 NO RMS Force 0.004770 0.000300 NO Maximum Displacement 0.363178 0.001800 NO RMS Displacement 0.071758 0.001200 NO Predicted change in Energy=-1.941144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954020 1.432504 -0.312854 2 6 0 3.261017 1.131258 0.077035 3 6 0 2.642693 3.732215 -0.101022 4 6 0 1.613726 2.803698 -0.371132 5 1 0 1.377333 0.724794 -0.928314 6 1 0 0.757068 3.102277 -0.996075 7 1 0 2.403871 4.809363 -0.201625 8 1 0 3.595106 0.074080 0.068981 9 6 0 3.594922 3.434254 1.013776 10 1 0 4.512729 4.069623 0.904210 11 1 0 3.097167 3.737116 1.977154 12 6 0 3.959495 1.961656 1.097161 13 1 0 5.070511 1.827738 1.014852 14 1 0 3.655938 1.562148 2.106130 15 6 0 3.731258 3.397438 -1.698725 16 6 0 2.692270 3.529857 -2.780985 17 6 0 4.256277 2.118297 -1.791133 18 8 0 2.530826 2.287792 -3.413722 19 8 0 2.060885 4.473803 -3.226859 20 6 0 3.501337 1.415419 -2.864252 21 1 0 4.926283 1.515846 -1.181295 22 8 0 3.599687 0.333392 -3.422563 23 1 0 4.296558 4.327476 -1.523014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.409940 2.679367 0.000000 4 C 1.413990 2.389869 1.412047 0.000000 5 H 1.101006 2.173524 3.366026 2.165220 0.000000 6 H 2.165093 3.362476 2.180258 1.101620 2.457997 7 H 3.408505 3.786925 1.107883 2.162349 4.273823 8 H 2.164320 1.108741 3.783906 3.401526 2.517250 9 C 2.908523 2.508539 1.496094 2.498141 4.003822 10 H 3.870740 3.299241 2.149737 3.410759 4.937280 11 H 3.444148 3.229210 2.127296 2.930241 4.524783 12 C 2.508002 1.489325 2.510875 2.892672 3.507127 13 H 3.410503 2.153800 3.281236 3.850041 4.316474 14 H 2.960543 2.111600 3.256896 3.442223 3.886008 15 C 2.990014 2.917194 1.962066 2.568847 3.643834 16 C 3.321984 3.774259 2.688049 2.738240 3.609685 17 C 2.820640 2.335560 2.839870 3.077215 3.312798 18 O 3.267967 3.749151 3.615640 3.219408 3.154483 19 O 4.213353 4.850633 3.264859 3.338320 4.450351 20 C 2.983977 2.964738 3.706785 3.421409 2.955709 21 H 3.097658 2.122360 3.360664 3.645265 3.644833 22 O 3.685995 3.605339 4.847728 4.399737 3.363529 23 H 3.915716 3.721332 2.260899 3.293375 4.674919 6 7 8 9 10 6 H 0.000000 7 H 2.501450 0.000000 8 H 4.284715 4.890314 0.000000 9 C 3.493297 2.187859 3.490474 0.000000 10 H 4.318776 2.493465 4.183779 1.121636 0.000000 11 H 3.836558 2.525362 4.160157 1.125870 1.807093 12 C 3.992267 3.495175 2.180109 1.519346 2.187881 13 H 4.926873 4.181014 2.479276 2.181343 2.312880 14 H 4.516538 4.175860 2.523495 2.168349 2.909661 15 C 3.070285 2.448835 3.766701 2.716174 2.799607 16 C 2.667159 2.893684 4.569444 3.901811 4.145610 17 C 3.720861 3.633150 2.841830 3.168067 3.337411 18 O 3.107189 4.085585 4.261741 4.695680 5.074190 19 O 2.925307 3.063050 5.707360 4.627841 4.820854 20 C 3.723787 4.451165 3.226738 4.373049 4.719006 21 H 4.464686 4.262577 2.326782 3.204863 3.322971 22 O 4.651350 5.642582 3.501163 5.412621 5.789131 23 H 3.782429 2.358081 4.595418 2.779468 2.450436 11 12 13 14 15 11 H 0.000000 12 C 2.161078 0.000000 13 H 2.909611 1.122081 0.000000 14 H 2.249298 1.126841 1.806223 0.000000 15 C 3.745602 3.151276 3.408967 4.225030 0.000000 16 C 4.779831 4.370942 4.791829 5.355784 1.506094 17 C 4.261936 2.907724 2.936146 3.982256 1.385781 18 O 5.610956 4.742945 5.125809 5.679894 2.369298 19 O 5.357083 5.349089 5.835377 6.281934 2.506771 20 C 5.384500 4.025056 4.204731 4.974950 2.310783 21 H 4.272646 2.514913 2.222868 3.524639 2.288276 22 O 6.402719 4.817531 4.907855 5.663872 3.518140 23 H 3.746763 3.546270 3.645334 4.607398 1.102456 16 17 18 19 20 16 C 0.000000 17 C 2.327752 0.000000 18 O 1.403263 2.374596 0.000000 19 O 1.220035 3.525545 2.243749 0.000000 20 C 2.265473 1.488475 1.415925 3.400015 0.000000 21 H 3.406766 1.088005 3.364200 4.598298 2.207465 22 O 3.384142 2.505706 2.227604 4.421450 1.221542 23 H 2.189162 2.225755 3.294374 2.814735 3.303237 21 22 23 21 H 0.000000 22 O 2.860303 0.000000 23 H 2.901480 4.477346 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 6 0 -0.850520 0.627048 1.485094 2 6 0 -1.362155 1.348971 0.404325 3 6 0 -1.245175 -1.311478 0.108802 4 6 0 -0.822675 -0.779893 1.346860 5 1 0 -0.143781 1.096873 2.186520 6 1 0 -0.125345 -1.352283 1.979053 7 1 0 -1.171883 -2.407817 -0.032875 8 1 0 -1.338626 2.456966 0.437509 9 6 0 -2.439200 -0.702892 -0.556196 10 1 0 -2.458648 -0.998771 -1.637928 11 1 0 -3.357690 -1.143797 -0.077072 12 6 0 -2.489665 0.808019 -0.404491 13 1 0 -2.519577 1.302187 -1.411451 14 1 0 -3.440164 1.094557 0.128630 15 6 0 0.242026 -0.650962 -0.987398 16 6 0 1.420954 -1.131851 -0.182915 17 6 0 0.339751 0.728894 -1.070076 18 8 0 2.126506 -0.020361 0.302815 19 8 0 1.885324 -2.236389 0.046959 20 6 0 1.519736 1.130275 -0.256390 21 1 0 -0.308058 1.525819 -1.429255 22 8 0 2.116021 2.177789 -0.058084 23 1 0 -0.037497 -1.338828 -1.802331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835423 0.8431649 0.6421981 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 468.8465146292 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.016501 -0.009512 0.004728 Ang= -2.25 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) = -0.270561811703E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020877797 0.016755332 -0.012019739 2 6 -0.024664280 -0.014138837 0.018295914 3 6 -0.018786926 -0.003517366 0.013496835 4 6 0.015667937 -0.008873292 -0.013342515 5 1 -0.004601496 -0.003814225 0.008885138 6 1 -0.005292332 0.002117315 0.007973872 7 1 0.001588723 -0.000323986 -0.004285841 8 1 0.001889018 0.003571000 -0.008448201 9 6 0.000655870 0.000318045 -0.001967981 10 1 0.000552468 -0.001186956 0.000049923 11 1 0.000517012 0.001152718 -0.000333349 12 6 0.000070733 0.001399946 -0.003932533 13 1 -0.000100493 0.000217050 0.000029170 14 1 0.001046759 -0.000013742 0.000276348 15 6 0.003546020 0.035619788 -0.004450204 16 6 0.003075502 -0.002856093 -0.007867889 17 6 -0.023481697 -0.035807621 0.012232106 18 8 0.001608810 0.003362819 0.002617085 19 8 -0.003182981 -0.001062836 0.001216414 20 6 0.006459296 -0.000371006 -0.008005362 21 1 0.019203268 0.010960477 -0.008680889 22 8 -0.001921906 -0.001105667 0.003922734 23 1 0.005272897 -0.002402862 0.004338965 ------------------------------------------------------------------- Cartesian Forces: Max 0.035807621 RMS 0.010453474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019827092 RMS 0.003085788 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 --- -0.11814 -0.01197 -0.00116 0.00040 0.00335 Eigenvalues --- 0.00399 0.00946 0.00973 0.01293 0.01401 Eigenvalues --- 0.01864 0.02039 0.02163 0.02548 0.03082 Eigenvalues --- 0.03210 0.03359 0.03529 0.03654 0.03706 Eigenvalues --- 0.03788 0.03985 0.04179 0.04316 0.04958 Eigenvalues --- 0.05017 0.05946 0.06603 0.07104 0.07225 Eigenvalues --- 0.07324 0.08800 0.09529 0.09891 0.11718 Eigenvalues --- 0.12962 0.13065 0.14854 0.16162 0.19620 Eigenvalues --- 0.23296 0.24920 0.25870 0.27214 0.28436 Eigenvalues --- 0.31493 0.31822 0.32239 0.32274 0.32362 Eigenvalues --- 0.32531 0.33574 0.34036 0.35080 0.36506 Eigenvalues --- 0.37129 0.38039 0.40323 0.45465 0.47728 Eigenvalues --- 0.54367 1.29107 1.37054 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.65009 0.41505 -0.32172 0.18323 -0.15202 D74 R1 A33 D70 D66 1 -0.14993 -0.13710 -0.12545 0.09875 0.09568 RFO step: Lambda0=1.155383132D-04 Lambda=-3.04382320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04960720 RMS(Int)= 0.00698204 Iteration 2 RMS(Cart)= 0.00453549 RMS(Int)= 0.00207750 Iteration 3 RMS(Cart)= 0.00006613 RMS(Int)= 0.00207625 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00207625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63954 -0.01214 0.00000 -0.05632 -0.05603 2.58351 R2 2.67205 -0.00484 0.00000 -0.00178 -0.00208 2.66997 R3 2.08060 -0.00010 0.00000 0.00210 0.00210 2.08270 R4 2.09522 -0.00277 0.00000 -0.01088 -0.01088 2.08433 R5 2.81442 -0.00027 0.00000 0.00372 0.00343 2.81785 R6 4.41357 0.00440 0.00000 0.00289 0.00124 4.41481 R7 2.66838 -0.00584 0.00000 -0.04747 -0.04799 2.62040 R8 2.09360 -0.00027 0.00000 -0.00367 -0.00367 2.08993 R9 2.82721 -0.00114 0.00000 0.00109 0.00212 2.82933 R10 3.70777 0.00380 0.00000 0.15684 0.15821 3.86598 R11 2.08176 0.00017 0.00000 -0.00007 -0.00007 2.08169 R12 2.11958 -0.00023 0.00000 -0.00038 -0.00038 2.11921 R13 2.12759 -0.00020 0.00000 0.00032 0.00032 2.12790 R14 2.87115 0.00042 0.00000 0.00757 0.00851 2.87966 R15 2.12043 -0.00013 0.00000 -0.00022 -0.00022 2.12021 R16 2.12942 -0.00003 0.00000 0.00010 0.00010 2.12952 R17 2.84611 0.00272 0.00000 -0.00489 -0.00494 2.84117 R18 2.61875 0.01983 0.00000 0.08799 0.08750 2.70624 R19 2.08334 0.00137 0.00000 -0.00820 -0.00820 2.07514 R20 2.65178 -0.00076 0.00000 -0.00792 -0.00772 2.64406 R21 2.30553 0.00038 0.00000 0.00068 0.00068 2.30621 R22 2.81281 -0.00137 0.00000 -0.01942 -0.01953 2.79328 R23 2.05603 0.00089 0.00000 -0.00451 -0.00451 2.05152 R24 2.67571 0.00125 0.00000 -0.00790 -0.00797 2.66774 R25 2.30838 -0.00097 0.00000 0.00046 0.00046 2.30884 A1 2.03291 0.00457 0.00000 0.02509 0.02546 2.05837 A2 2.10310 -0.00108 0.00000 0.00905 0.00740 2.11050 A3 2.06489 -0.00099 0.00000 -0.00096 -0.00330 2.06160 A4 2.07781 0.00225 0.00000 0.01466 0.01347 2.09127 A5 2.10573 -0.00221 0.00000 0.00164 0.00145 2.10718 A6 1.65522 0.00050 0.00000 0.00413 0.00433 1.65955 A7 1.97719 0.00178 0.00000 0.01293 0.01273 1.98991 A8 1.84289 -0.00312 0.00000 -0.03403 -0.03290 1.80999 A9 1.68343 -0.00125 0.00000 -0.02846 -0.02995 1.65348 A10 2.05429 0.00197 0.00000 0.01620 0.01536 2.06965 A11 2.06619 -0.00198 0.00000 0.00939 0.00836 2.07456 A12 1.70755 0.00089 0.00000 -0.00779 -0.00679 1.70076 A13 1.98068 0.00123 0.00000 0.01568 0.01498 1.99566 A14 1.78395 -0.00246 0.00000 -0.02552 -0.02566 1.75830 A15 1.79226 -0.00045 0.00000 -0.03350 -0.03376 1.75850 A16 2.04251 0.00184 0.00000 0.01167 0.01141 2.05392 A17 2.06390 0.00051 0.00000 0.01143 0.01029 2.07419 A18 2.09089 -0.00013 0.00000 0.00760 0.00610 2.09699 A19 1.91262 0.00032 0.00000 0.00394 0.00378 1.91640 A20 1.87825 0.00009 0.00000 -0.00357 -0.00344 1.87481 A21 1.96779 -0.00015 0.00000 0.00625 0.00630 1.97409 A22 1.86813 -0.00014 0.00000 -0.00245 -0.00245 1.86568 A23 1.93697 0.00093 0.00000 -0.00237 -0.00229 1.93469 A24 1.89637 -0.00110 0.00000 -0.00238 -0.00252 1.89385 A25 1.97174 0.00109 0.00000 0.00482 0.00343 1.97517 A26 1.92578 -0.00021 0.00000 0.00026 0.00083 1.92661 A27 1.86428 -0.00008 0.00000 0.00223 0.00250 1.86678 A28 1.92755 0.00070 0.00000 0.00201 0.00232 1.92987 A29 1.90512 -0.00151 0.00000 -0.00513 -0.00465 1.90046 A30 1.86513 -0.00010 0.00000 -0.00485 -0.00506 1.86007 A31 1.75932 0.00308 0.00000 0.01531 0.01276 1.77208 A32 2.00643 -0.00379 0.00000 -0.06004 -0.06125 1.94518 A33 1.58156 0.00241 0.00000 0.02258 0.02249 1.60405 A34 1.86983 -0.00412 0.00000 -0.03524 -0.03477 1.83507 A35 1.97588 0.00341 0.00000 0.04001 0.04023 2.01610 A36 2.20812 0.00037 0.00000 0.01868 0.01856 2.22669 A37 1.90240 -0.00013 0.00000 0.01601 0.01592 1.91832 A38 2.32904 0.00159 0.00000 0.00234 0.00222 2.33126 A39 2.04935 -0.00135 0.00000 -0.01645 -0.01658 2.03277 A40 1.74701 -0.00144 0.00000 0.03098 0.03267 1.77969 A41 1.73248 0.00131 0.00000 -0.06252 -0.06305 1.66943 A42 1.13743 0.00543 0.00000 0.15022 0.15689 1.29432 A43 1.86690 0.00014 0.00000 0.00823 0.00798 1.87488 A44 2.35610 -0.00109 0.00000 -0.03952 -0.05597 2.30014 A45 2.04312 0.00213 0.00000 0.06306 0.06498 2.10810 A46 1.86659 0.00563 0.00000 0.01357 0.01360 1.88019 A47 1.91397 -0.00146 0.00000 -0.00353 -0.00386 1.91012 A48 2.35599 -0.00030 0.00000 0.01113 0.01108 2.36707 A49 2.00818 0.00190 0.00000 -0.00431 -0.00460 2.00358 D1 -3.06764 0.00114 0.00000 0.02116 0.02171 -3.04593 D2 0.61970 -0.00315 0.00000 -0.04277 -0.04293 0.57677 D3 -1.13337 -0.00155 0.00000 -0.01209 -0.01058 -1.14395 D4 -0.35774 0.00713 0.00000 0.10332 0.10389 -0.25385 D5 -2.95359 0.00285 0.00000 0.03939 0.03925 -2.91433 D6 1.57653 0.00444 0.00000 0.07007 0.07160 1.64813 D7 0.05765 0.00033 0.00000 -0.00645 -0.00610 0.05155 D8 2.76565 0.00560 0.00000 0.06850 0.06885 2.83450 D9 -2.66205 -0.00546 0.00000 -0.08913 -0.08843 -2.75047 D10 0.04596 -0.00019 0.00000 -0.01417 -0.01348 0.03248 D11 -0.61303 0.00370 0.00000 0.04847 0.04869 -0.56434 D12 -2.78024 0.00215 0.00000 0.04210 0.04246 -2.73778 D13 1.48185 0.00243 0.00000 0.04646 0.04663 1.52848 D14 3.04523 -0.00058 0.00000 -0.01281 -0.01291 3.03232 D15 0.87803 -0.00214 0.00000 -0.01918 -0.01914 0.85889 D16 -1.14307 -0.00186 0.00000 -0.01482 -0.01497 -1.15804 D17 1.12420 0.00305 0.00000 0.03606 0.03559 1.15980 D18 -1.04300 0.00149 0.00000 0.02968 0.02936 -1.01364 D19 -3.06410 0.00177 0.00000 0.03405 0.03353 -3.03057 D20 0.97593 -0.00245 0.00000 -0.02624 -0.02812 0.94782 D21 -0.93047 -0.00258 0.00000 -0.02675 -0.02727 -0.95774 D22 -2.94849 -0.00414 0.00000 -0.11731 -0.11123 -3.05971 D23 3.10477 -0.00070 0.00000 -0.01825 -0.02095 3.08382 D24 1.19836 -0.00083 0.00000 -0.01875 -0.02011 1.17826 D25 -0.81965 -0.00239 0.00000 -0.10932 -0.10406 -0.92371 D26 -1.14692 -0.00008 0.00000 -0.02387 -0.02547 -1.17239 D27 -3.05333 -0.00021 0.00000 -0.02437 -0.02462 -3.07795 D28 1.21184 -0.00177 0.00000 -0.11494 -0.10858 1.10326 D29 3.08036 -0.00004 0.00000 -0.01842 -0.01838 3.06197 D30 0.37935 -0.00558 0.00000 -0.09560 -0.09546 0.28389 D31 -0.71253 0.00234 0.00000 0.05242 0.05259 -0.65994 D32 2.86965 -0.00320 0.00000 -0.02476 -0.02449 2.84517 D33 1.19075 0.00169 0.00000 0.01104 0.01113 1.20188 D34 -1.51026 -0.00384 0.00000 -0.06614 -0.06595 -1.57621 D35 2.83704 -0.00224 0.00000 -0.04753 -0.04741 2.78963 D36 -1.42061 -0.00219 0.00000 -0.05033 -0.05022 -1.47083 D37 0.67034 -0.00358 0.00000 -0.05187 -0.05183 0.61851 D38 -0.92968 0.00038 0.00000 0.02076 0.02094 -0.90875 D39 1.09585 0.00043 0.00000 0.01796 0.01813 1.11398 D40 -3.09638 -0.00097 0.00000 0.01642 0.01652 -3.07987 D41 0.98193 -0.00224 0.00000 -0.02078 -0.02128 0.96065 D42 3.00747 -0.00219 0.00000 -0.02358 -0.02409 2.98338 D43 -1.18477 -0.00359 0.00000 -0.02512 -0.02570 -1.21047 D44 0.89606 -0.00098 0.00000 -0.05123 -0.05163 0.84443 D45 -1.10775 0.00366 0.00000 0.00677 0.00604 -1.10172 D46 2.88195 0.00332 0.00000 -0.00404 -0.00372 2.87823 D47 -1.20981 -0.00266 0.00000 -0.05850 -0.05861 -1.26841 D48 3.06956 0.00198 0.00000 -0.00050 -0.00094 3.06862 D49 0.77608 0.00164 0.00000 -0.01130 -0.01070 0.76539 D50 3.01706 -0.00292 0.00000 -0.05396 -0.05456 2.96250 D51 1.01324 0.00172 0.00000 0.00404 0.00311 1.01635 D52 -1.28024 0.00138 0.00000 -0.00676 -0.00665 -1.28689 D53 -0.02825 -0.00014 0.00000 0.00320 0.00296 -0.02530 D54 2.13798 0.00092 0.00000 0.00863 0.00838 2.14637 D55 -2.09956 0.00030 0.00000 0.00083 0.00081 -2.09875 D56 -2.18149 -0.00116 0.00000 -0.00477 -0.00493 -2.18641 D57 -0.01525 -0.00010 0.00000 0.00065 0.00050 -0.01475 D58 2.03039 -0.00072 0.00000 -0.00714 -0.00707 2.02332 D59 2.05220 -0.00085 0.00000 0.00103 0.00088 2.05309 D60 -2.06474 0.00021 0.00000 0.00646 0.00631 -2.05844 D61 -0.01910 -0.00041 0.00000 -0.00134 -0.00126 -0.02036 D62 -2.00812 0.00339 0.00000 0.08511 0.08669 -1.92144 D63 1.21203 0.00162 0.00000 0.05440 0.05485 1.26688 D64 0.09596 -0.00108 0.00000 0.01076 0.01109 0.10705 D65 -2.96707 -0.00285 0.00000 -0.01995 -0.02075 -2.98782 D66 2.61040 -0.00146 0.00000 0.04384 0.04516 2.65556 D67 -0.45263 -0.00323 0.00000 0.01313 0.01332 -0.43931 D68 0.08106 -0.00043 0.00000 0.00767 0.00863 0.08968 D69 1.87908 0.00051 0.00000 -0.04653 -0.04571 1.83337 D70 -1.05064 -0.00708 0.00000 -0.25109 -0.24463 -1.29526 D71 -1.85780 0.00031 0.00000 0.04145 0.04160 -1.81620 D72 -0.05977 0.00125 0.00000 -0.01275 -0.01274 -0.07251 D73 -2.98949 -0.00634 0.00000 -0.21731 -0.21166 3.08204 D74 2.01948 -0.00029 0.00000 -0.00288 -0.00416 2.01532 D75 -2.46569 0.00065 0.00000 -0.05708 -0.05849 -2.52418 D76 0.88778 -0.00694 0.00000 -0.26164 -0.25741 0.63037 D77 -0.09027 -0.00019 0.00000 -0.00646 -0.00730 -0.09758 D78 2.98708 0.00140 0.00000 0.01933 0.01912 3.00620 D79 1.81480 -0.00217 0.00000 0.02451 0.02543 1.84023 D80 -1.44402 -0.00042 0.00000 0.06202 0.06097 -1.38305 D81 0.00630 -0.00112 0.00000 0.01137 0.01100 0.01731 D82 3.03067 0.00062 0.00000 0.04888 0.04654 3.07721 D83 2.98011 0.00448 0.00000 0.16029 0.16754 -3.13553 D84 -0.27871 0.00623 0.00000 0.19781 0.20308 -0.07563 D85 0.05389 0.00070 0.00000 -0.00379 -0.00322 0.05067 D86 -2.99626 -0.00055 0.00000 -0.03420 -0.03176 -3.02802 Item Value Threshold Converged? Maximum Force 0.019827 0.000450 NO RMS Force 0.003086 0.000300 NO Maximum Displacement 0.261267 0.001800 NO RMS Displacement 0.050663 0.001200 NO Predicted change in Energy=-1.955604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960090 1.450091 -0.335840 2 6 0 3.228412 1.120624 0.053859 3 6 0 2.599915 3.742265 -0.060338 4 6 0 1.611838 2.819030 -0.367177 5 1 0 1.344752 0.744109 -0.916888 6 1 0 0.724633 3.128631 -0.942072 7 1 0 2.365593 4.818997 -0.154414 8 1 0 3.562444 0.070656 0.003291 9 6 0 3.582442 3.416710 1.021473 10 1 0 4.499151 4.052255 0.905939 11 1 0 3.109226 3.700269 2.003116 12 6 0 3.949884 1.938640 1.070632 13 1 0 5.058765 1.804309 0.965058 14 1 0 3.671028 1.526843 2.081845 15 6 0 3.755509 3.456692 -1.724157 16 6 0 2.727331 3.522412 -2.819138 17 6 0 4.275038 2.123273 -1.778403 18 8 0 2.552007 2.254780 -3.384881 19 8 0 2.080765 4.432370 -3.312383 20 6 0 3.505193 1.389763 -2.805143 21 1 0 5.064539 1.631156 -1.218870 22 8 0 3.550149 0.272711 -3.298024 23 1 0 4.312274 4.385457 -1.541757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367133 0.000000 3 C 2.395691 2.698342 0.000000 4 C 1.412889 2.382261 1.386654 0.000000 5 H 1.102120 2.152276 3.361257 2.163056 0.000000 6 H 2.170569 3.360488 2.161176 1.101585 2.463965 7 H 3.398069 3.803392 1.105943 2.147856 4.269449 8 H 2.141351 1.102981 3.796211 3.390526 2.493677 9 C 2.888237 2.516669 1.497218 2.483717 3.988395 10 H 3.841888 3.306853 2.153342 3.387956 4.921053 11 H 3.443040 3.235486 2.125795 2.938884 4.514274 12 C 2.485181 1.491140 2.520828 2.882506 3.487672 13 H 3.379288 2.155898 3.294397 3.832208 4.296468 14 H 2.962837 2.115101 3.262565 3.450757 3.875131 15 C 3.029423 2.982681 2.045787 2.615977 3.717733 16 C 3.324145 3.778065 2.770477 2.784094 3.639923 17 C 2.809474 2.336218 2.894636 3.093262 3.351250 18 O 3.208511 3.683581 3.642457 3.210737 3.135376 19 O 4.215253 4.859664 3.364752 3.390722 4.459077 20 C 2.913493 2.884950 3.726626 3.401658 2.941068 21 H 3.232666 2.291690 3.445773 3.749343 3.835995 22 O 3.562168 3.472404 4.839768 4.339430 3.279604 23 H 3.950111 3.792081 2.353821 3.335519 4.738782 6 7 8 9 10 6 H 0.000000 7 H 2.484047 0.000000 8 H 4.277626 4.899394 0.000000 9 C 3.479305 2.197689 3.497595 0.000000 10 H 4.302930 2.502860 4.188714 1.121437 0.000000 11 H 3.832385 2.541550 4.168788 1.126038 1.805431 12 C 3.983629 3.508158 2.186022 1.523851 2.190020 13 H 4.916876 4.194608 2.483853 2.186904 2.317310 14 H 4.515644 4.188472 2.540209 2.168833 2.906243 15 C 3.147299 2.500367 3.806126 2.751370 2.797339 16 C 2.772948 2.985421 4.536313 3.936074 4.158879 17 C 3.783592 3.681066 2.809886 3.161009 3.313140 18 O 3.173363 4.128665 4.155850 4.672027 5.043156 19 O 3.026087 3.194272 5.675703 4.697755 4.877224 20 C 3.771765 4.481595 3.103324 4.330989 4.674286 21 H 4.599329 4.310418 2.486992 3.225516 3.270505 22 O 4.657288 5.652802 3.307515 5.342642 5.732265 23 H 3.848428 2.429453 4.644021 2.835714 2.477330 11 12 13 14 15 11 H 0.000000 12 C 2.163231 0.000000 13 H 2.910830 1.121966 0.000000 14 H 2.246242 1.126894 1.802780 0.000000 15 C 3.790722 3.186395 3.414780 4.268151 0.000000 16 C 4.840620 4.374160 4.765249 5.375174 1.503480 17 C 4.259803 2.873468 2.870983 3.952477 1.432082 18 O 5.606286 4.680342 5.040707 5.627362 2.377186 19 O 5.463353 5.378021 5.837095 6.329986 2.505828 20 C 5.349259 3.939626 4.098761 4.891722 2.345929 21 H 4.299497 2.564922 2.190789 3.584338 2.302489 22 O 6.328084 4.692576 4.774471 5.525437 3.557663 23 H 3.805645 3.597613 3.674738 4.659761 1.098117 16 17 18 19 20 16 C 0.000000 17 C 2.331548 0.000000 18 O 1.399176 2.359428 0.000000 19 O 1.220394 3.535513 2.229175 0.000000 20 C 2.270122 1.478138 1.411706 3.397608 0.000000 21 H 3.405913 1.085619 3.375400 4.597010 2.237429 22 O 3.386284 2.501857 2.220908 4.411582 1.221785 23 H 2.211016 2.274833 3.321961 2.849025 3.349881 21 22 23 21 H 0.000000 22 O 2.908888 0.000000 23 H 2.873383 4.536517 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 6 0 -0.834851 0.621103 1.453915 2 6 0 -1.346233 1.333236 0.404912 3 6 0 -1.263885 -1.353307 0.166680 4 6 0 -0.817797 -0.787980 1.351678 5 1 0 -0.164694 1.096798 2.188266 6 1 0 -0.162743 -1.361835 2.026276 7 1 0 -1.185763 -2.449304 0.040997 8 1 0 -1.292407 2.434882 0.411691 9 6 0 -2.432211 -0.733367 -0.534995 10 1 0 -2.440154 -1.048830 -1.611118 11 1 0 -3.367143 -1.149380 -0.065103 12 6 0 -2.464925 0.785381 -0.414773 13 1 0 -2.474447 1.261200 -1.430801 14 1 0 -3.423964 1.090631 0.092136 15 6 0 0.275321 -0.722245 -1.024055 16 6 0 1.471443 -1.109888 -0.199751 17 6 0 0.323499 0.706780 -1.104214 18 8 0 2.100159 0.037315 0.296570 19 8 0 1.996826 -2.177894 0.069874 20 6 0 1.454119 1.159189 -0.266410 21 1 0 -0.298888 1.423167 -1.631464 22 8 0 1.981040 2.232813 -0.016523 23 1 0 -0.000879 -1.428616 -1.818167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720095 0.8504839 0.6463708 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 468.6961325281 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.004777 0.000540 -0.011191 Ang= 1.40 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) = -0.390652849600E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 6 -0.007888504 0.010820577 -0.016607823 2 6 0.004725081 -0.012831605 0.022823686 3 6 -0.006228117 0.007864298 0.020339551 4 6 0.000967161 -0.008194187 -0.014698578 5 1 -0.003465087 -0.002701779 0.005870950 6 1 -0.004021303 0.000416427 0.005277146 7 1 0.002539433 0.000251594 -0.003651639 8 1 0.003433395 0.000374148 -0.006786609 9 6 0.001395333 -0.001135021 -0.003335311 10 1 0.000426481 -0.001230834 -0.000339867 11 1 0.000340866 0.001059868 -0.000461705 12 6 0.000269917 0.003107972 -0.003122917 13 1 -0.000262846 0.000648319 -0.000196027 14 1 0.000720889 -0.000126913 -0.000069166 15 6 0.019686617 -0.025770953 -0.019113347 16 6 0.001038285 0.002197331 0.000374515 17 6 -0.028044487 0.021970492 0.015663660 18 8 -0.000193712 0.001018341 -0.001199649 19 8 -0.002386935 0.001434353 0.000804883 20 6 0.005025532 -0.000236313 -0.005212650 21 1 0.009738033 0.007006582 -0.006021421 22 8 -0.000057733 -0.001551913 0.003376630 23 1 0.002241701 -0.004390787 0.006285689 ------------------------------------------------------------------- Cartesian Forces: Max 0.028044487 RMS 0.008874564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025402386 RMS 0.003159419 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 --- -0.11927 -0.00585 -0.00005 0.00037 0.00315 Eigenvalues --- 0.00407 0.00918 0.00971 0.01294 0.01398 Eigenvalues --- 0.01905 0.02025 0.02219 0.02529 0.03047 Eigenvalues --- 0.03177 0.03283 0.03521 0.03644 0.03683 Eigenvalues --- 0.03750 0.03951 0.04138 0.04305 0.04810 Eigenvalues --- 0.04901 0.05881 0.06570 0.06906 0.07193 Eigenvalues --- 0.07318 0.08863 0.09451 0.09878 0.11557 Eigenvalues --- 0.12948 0.13110 0.14960 0.16956 0.19561 Eigenvalues --- 0.23282 0.24873 0.26033 0.28334 0.29740 Eigenvalues --- 0.31525 0.31883 0.32245 0.32291 0.32363 Eigenvalues --- 0.32532 0.33638 0.34063 0.35099 0.36499 Eigenvalues --- 0.37123 0.38362 0.40372 0.45506 0.47525 Eigenvalues --- 0.54520 1.29108 1.37044 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.67432 0.40359 -0.31004 0.18155 -0.15580 D74 R1 A33 D66 D75 1 -0.14941 -0.14054 -0.11696 0.10653 -0.09557 RFO step: Lambda0=1.691693435D-03 Lambda=-1.91724216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.05561721 RMS(Int)= 0.00706695 Iteration 2 RMS(Cart)= 0.00502043 RMS(Int)= 0.00257810 Iteration 3 RMS(Cart)= 0.00007933 RMS(Int)= 0.00257684 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00257684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58351 0.01412 0.00000 0.08210 0.08253 2.66604 R2 2.66997 -0.00199 0.00000 -0.03639 -0.03742 2.63256 R3 2.08270 0.00057 0.00000 -0.00358 -0.00358 2.07913 R4 2.08433 0.00099 0.00000 0.00394 0.00394 2.08827 R5 2.81785 -0.00155 0.00000 -0.00843 -0.00858 2.80927 R6 4.41481 0.00363 0.00000 -0.13138 -0.13216 4.28266 R7 2.62040 0.00904 0.00000 0.06185 0.06049 2.68089 R8 2.08993 0.00002 0.00000 -0.00256 -0.00256 2.08737 R9 2.82933 -0.00267 0.00000 -0.01359 -0.01227 2.81706 R10 3.86598 0.00763 0.00000 -0.04818 -0.04760 3.81838 R11 2.08169 0.00060 0.00000 -0.00340 -0.00340 2.07829 R12 2.11921 -0.00031 0.00000 0.00104 0.00104 2.12025 R13 2.12790 -0.00028 0.00000 0.00039 0.00039 2.12829 R14 2.87966 -0.00379 0.00000 -0.01526 -0.01379 2.86587 R15 2.12021 -0.00032 0.00000 0.00109 0.00109 2.12130 R16 2.12952 -0.00019 0.00000 0.00010 0.00010 2.12962 R17 2.84117 0.00052 0.00000 -0.00763 -0.00767 2.83350 R18 2.70624 -0.02540 0.00000 -0.05575 -0.05610 2.65015 R19 2.07514 -0.00153 0.00000 -0.00431 -0.00431 2.07083 R20 2.64406 -0.00031 0.00000 0.01181 0.01207 2.65613 R21 2.30621 0.00201 0.00000 -0.00141 -0.00141 2.30481 R22 2.79328 0.00000 0.00000 0.01299 0.01279 2.80607 R23 2.05152 0.00080 0.00000 0.00237 0.00237 2.05389 R24 2.66774 0.00080 0.00000 0.00439 0.00427 2.67201 R25 2.30884 0.00005 0.00000 -0.00159 -0.00159 2.30725 A1 2.05837 -0.00236 0.00000 -0.00171 -0.00056 2.05781 A2 2.11050 0.00167 0.00000 -0.01043 -0.01215 2.09835 A3 2.06160 0.00142 0.00000 0.03376 0.03203 2.09363 A4 2.09127 0.00060 0.00000 0.01105 0.00972 2.10099 A5 2.10718 0.00135 0.00000 -0.00565 -0.00568 2.10150 A6 1.65955 -0.00162 0.00000 -0.01039 -0.01058 1.64897 A7 1.98991 0.00004 0.00000 0.00313 0.00446 1.99437 A8 1.80999 0.00040 0.00000 0.02556 0.02647 1.83646 A9 1.65348 -0.00306 0.00000 -0.03463 -0.03607 1.61741 A10 2.06965 -0.00010 0.00000 0.00754 0.00706 2.07671 A11 2.07456 0.00288 0.00000 0.00573 0.00570 2.08025 A12 1.70076 -0.00078 0.00000 0.02033 0.02164 1.72240 A13 1.99566 -0.00091 0.00000 -0.00233 -0.00206 1.99361 A14 1.75830 0.00077 0.00000 0.00122 0.00121 1.75951 A15 1.75850 -0.00333 0.00000 -0.04200 -0.04361 1.71490 A16 2.05392 -0.00163 0.00000 0.00211 0.00124 2.05516 A17 2.07419 0.00051 0.00000 0.02609 0.02525 2.09944 A18 2.09699 0.00201 0.00000 -0.00315 -0.00423 2.09277 A19 1.91640 0.00010 0.00000 0.00063 0.00058 1.91698 A20 1.87481 -0.00062 0.00000 -0.00379 -0.00397 1.87084 A21 1.97409 0.00109 0.00000 0.00977 0.01012 1.98421 A22 1.86568 0.00016 0.00000 -0.00148 -0.00142 1.86425 A23 1.93469 -0.00167 0.00000 -0.01077 -0.01100 1.92369 A24 1.89385 0.00094 0.00000 0.00534 0.00536 1.89922 A25 1.97517 0.00086 0.00000 0.01134 0.01010 1.98527 A26 1.92661 -0.00010 0.00000 -0.00416 -0.00377 1.92284 A27 1.86678 -0.00009 0.00000 0.00076 0.00109 1.86787 A28 1.92987 -0.00142 0.00000 -0.00854 -0.00812 1.92176 A29 1.90046 0.00072 0.00000 0.00282 0.00308 1.90355 A30 1.86007 0.00005 0.00000 -0.00256 -0.00275 1.85732 A31 1.77208 -0.00385 0.00000 -0.04796 -0.04817 1.72390 A32 1.94518 0.00150 0.00000 -0.03923 -0.04133 1.90385 A33 1.60405 -0.00011 0.00000 0.01548 0.01574 1.61979 A34 1.83507 0.00413 0.00000 0.00842 0.00773 1.84280 A35 2.01610 0.00070 0.00000 0.03830 0.03901 2.05512 A36 2.22669 -0.00350 0.00000 -0.00034 -0.00172 2.22497 A37 1.91832 -0.00169 0.00000 -0.01216 -0.01212 1.90620 A38 2.33126 0.00040 0.00000 0.00801 0.00800 2.33926 A39 2.03277 0.00128 0.00000 0.00393 0.00395 2.03673 A40 1.77969 0.00390 0.00000 0.07307 0.07595 1.85564 A41 1.66943 -0.00158 0.00000 -0.05359 -0.05545 1.61398 A42 1.29432 0.00102 0.00000 0.10889 0.11908 1.41340 A43 1.87488 0.00289 0.00000 0.02254 0.02345 1.89833 A44 2.30014 -0.00254 0.00000 -0.09928 -0.11216 2.18798 A45 2.10810 -0.00030 0.00000 0.07865 0.07740 2.18550 A46 1.88019 -0.00438 0.00000 0.01053 0.01051 1.89071 A47 1.91012 -0.00085 0.00000 -0.02813 -0.02857 1.88155 A48 2.36707 -0.00213 0.00000 0.00946 0.00960 2.37667 A49 2.00358 0.00304 0.00000 0.02029 0.02020 2.02378 D1 -3.04593 0.00242 0.00000 0.00875 0.01013 -3.03580 D2 0.57677 -0.00231 0.00000 -0.01243 -0.01182 0.56495 D3 -1.14395 0.00204 0.00000 0.03574 0.03778 -1.10617 D4 -0.25385 0.00503 0.00000 0.08471 0.08482 -0.16903 D5 -2.91433 0.00029 0.00000 0.06353 0.06288 -2.85146 D6 1.64813 0.00465 0.00000 0.11170 0.11247 1.76060 D7 0.05155 -0.00035 0.00000 -0.01527 -0.01514 0.03641 D8 2.83450 0.00272 0.00000 0.05831 0.05897 2.89347 D9 -2.75047 -0.00297 0.00000 -0.08031 -0.08066 -2.83113 D10 0.03248 0.00011 0.00000 -0.00673 -0.00655 0.02593 D11 -0.56434 0.00140 0.00000 0.01608 0.01627 -0.54807 D12 -2.73778 0.00270 0.00000 0.02210 0.02239 -2.71538 D13 1.52848 0.00274 0.00000 0.02686 0.02698 1.55546 D14 3.03232 -0.00321 0.00000 -0.00620 -0.00600 3.02632 D15 0.85889 -0.00191 0.00000 -0.00017 0.00012 0.85901 D16 -1.15804 -0.00186 0.00000 0.00459 0.00471 -1.15333 D17 1.15980 -0.00215 0.00000 -0.01842 -0.01877 1.14102 D18 -1.01364 -0.00085 0.00000 -0.01239 -0.01265 -1.02629 D19 -3.03057 -0.00081 0.00000 -0.00763 -0.00806 -3.03863 D20 0.94782 0.00129 0.00000 0.02625 0.02533 0.97314 D21 -0.95774 -0.00200 0.00000 0.00369 0.00446 -0.95328 D22 -3.05971 -0.00206 0.00000 -0.08703 -0.08017 -3.13989 D23 3.08382 0.00148 0.00000 0.04105 0.03890 3.12272 D24 1.17826 -0.00181 0.00000 0.01848 0.01804 1.19630 D25 -0.92371 -0.00187 0.00000 -0.07223 -0.06659 -0.99031 D26 -1.17239 0.00065 0.00000 0.03894 0.03735 -1.13504 D27 -3.07795 -0.00265 0.00000 0.01637 0.01648 -3.06147 D28 1.10326 -0.00271 0.00000 -0.07434 -0.06815 1.03511 D29 3.06197 -0.00111 0.00000 0.01134 0.01111 3.07308 D30 0.28389 -0.00389 0.00000 -0.06949 -0.06900 0.21489 D31 -0.65994 0.00205 0.00000 0.03068 0.03059 -0.62935 D32 2.84517 -0.00074 0.00000 -0.05015 -0.04952 2.79565 D33 1.20188 -0.00150 0.00000 -0.00469 -0.00594 1.19593 D34 -1.57621 -0.00429 0.00000 -0.08553 -0.08605 -1.66226 D35 2.78963 -0.00208 0.00000 -0.02520 -0.02491 2.76472 D36 -1.47083 -0.00218 0.00000 -0.02872 -0.02848 -1.49931 D37 0.61851 -0.00076 0.00000 -0.01870 -0.01831 0.60020 D38 -0.90875 0.00114 0.00000 -0.00363 -0.00354 -0.91228 D39 1.11398 0.00103 0.00000 -0.00715 -0.00711 1.10687 D40 -3.07987 0.00245 0.00000 0.00287 0.00306 -3.07681 D41 0.96065 -0.00006 0.00000 -0.02535 -0.02547 0.93518 D42 2.98338 -0.00017 0.00000 -0.02887 -0.02904 2.95434 D43 -1.21047 0.00125 0.00000 -0.01885 -0.01888 -1.22934 D44 0.84443 0.00106 0.00000 0.01881 0.01932 0.86375 D45 -1.10172 -0.00227 0.00000 0.04802 0.04665 -1.05506 D46 2.87823 0.00121 0.00000 0.05538 0.05611 2.93434 D47 -1.26841 0.00119 0.00000 0.00444 0.00481 -1.26360 D48 3.06862 -0.00213 0.00000 0.03365 0.03215 3.10077 D49 0.76539 0.00134 0.00000 0.04102 0.04161 0.80699 D50 2.96250 0.00296 0.00000 0.01970 0.01972 2.98221 D51 1.01635 -0.00036 0.00000 0.04891 0.04705 1.06340 D52 -1.28689 0.00311 0.00000 0.05627 0.05651 -1.23038 D53 -0.02530 0.00019 0.00000 0.00010 0.00010 -0.02519 D54 2.14637 -0.00039 0.00000 -0.00353 -0.00367 2.14270 D55 -2.09875 -0.00072 0.00000 -0.00985 -0.00981 -2.10855 D56 -2.18641 0.00053 0.00000 0.00028 0.00033 -2.18608 D57 -0.01475 -0.00005 0.00000 -0.00335 -0.00344 -0.01819 D58 2.02332 -0.00038 0.00000 -0.00968 -0.00958 2.01374 D59 2.05309 0.00073 0.00000 0.00503 0.00514 2.05823 D60 -2.05844 0.00015 0.00000 0.00140 0.00137 -2.05706 D61 -0.02036 -0.00018 0.00000 -0.00493 -0.00477 -0.02513 D62 -1.92144 -0.00261 0.00000 0.05093 0.05287 -1.86857 D63 1.26688 -0.00230 0.00000 0.05709 0.05732 1.32420 D64 0.10705 -0.00103 0.00000 -0.00835 -0.00802 0.09903 D65 -2.98782 -0.00072 0.00000 -0.00220 -0.00356 -2.99139 D66 2.65556 -0.00071 0.00000 0.04733 0.05065 2.70621 D67 -0.43931 -0.00041 0.00000 0.05349 0.05510 -0.38421 D68 0.08968 -0.00023 0.00000 -0.04531 -0.04582 0.04387 D69 1.83337 0.00023 0.00000 -0.07124 -0.07118 1.76219 D70 -1.29526 -0.00487 0.00000 -0.25025 -0.23917 -1.53444 D71 -1.81620 0.00148 0.00000 0.02239 0.02208 -1.79412 D72 -0.07251 0.00194 0.00000 -0.00354 -0.00329 -0.07580 D73 3.08204 -0.00316 0.00000 -0.18255 -0.17128 2.91076 D74 2.01532 -0.00141 0.00000 -0.06109 -0.06374 1.95158 D75 -2.52418 -0.00094 0.00000 -0.08702 -0.08910 -2.61328 D76 0.63037 -0.00604 0.00000 -0.26602 -0.25710 0.37327 D77 -0.09758 0.00020 0.00000 0.01608 0.01528 -0.08230 D78 3.00620 -0.00006 0.00000 0.01132 0.01191 3.01812 D79 1.84023 0.00186 0.00000 0.07577 0.07667 1.91690 D80 -1.38305 0.00303 0.00000 0.10336 0.10135 -1.28170 D81 0.01731 -0.00227 0.00000 0.01264 0.01178 0.02908 D82 3.07721 -0.00110 0.00000 0.04022 0.03645 3.11366 D83 -3.13553 0.00213 0.00000 0.16647 0.17778 -2.95775 D84 -0.07563 0.00330 0.00000 0.19406 0.20246 0.12683 D85 0.05067 0.00153 0.00000 -0.01725 -0.01607 0.03460 D86 -3.02802 0.00085 0.00000 -0.03849 -0.03507 -3.06310 Item Value Threshold Converged? Maximum Force 0.025402 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.288902 0.001800 NO RMS Displacement 0.057727 0.001200 NO Predicted change in Energy=-1.201855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936548 1.429522 -0.387072 2 6 0 3.244672 1.098050 0.024403 3 6 0 2.587654 3.728782 -0.098442 4 6 0 1.588286 2.777720 -0.429137 5 1 0 1.312878 0.684631 -0.903472 6 1 0 0.678237 3.099351 -0.956292 7 1 0 2.353507 4.804523 -0.188266 8 1 0 3.596866 0.051648 -0.022164 9 6 0 3.574171 3.404736 0.971157 10 1 0 4.491724 4.038500 0.847479 11 1 0 3.107275 3.695730 1.953885 12 6 0 3.953990 1.937523 1.025469 13 1 0 5.064605 1.821857 0.910330 14 1 0 3.694841 1.527606 2.042728 15 6 0 3.796624 3.469274 -1.696525 16 6 0 2.765291 3.562139 -2.780958 17 6 0 4.248396 2.141826 -1.718902 18 8 0 2.542012 2.282500 -3.317880 19 8 0 2.151986 4.484911 -3.290759 20 6 0 3.451387 1.382706 -2.715628 21 1 0 5.133971 1.770109 -1.210107 22 8 0 3.435927 0.239908 -3.145143 23 1 0 4.380130 4.368492 -1.468975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410806 0.000000 3 C 2.407040 2.714316 0.000000 4 C 1.393088 2.402209 1.418666 0.000000 5 H 1.100226 2.182590 3.397055 2.163762 0.000000 6 H 2.166954 3.399052 2.185855 1.099785 2.497285 7 H 3.406466 3.818029 1.104587 2.179796 4.309053 8 H 2.188230 1.105064 3.813875 3.410497 2.528631 9 C 2.903113 2.515097 1.490726 2.509524 4.003331 10 H 3.854841 3.298308 2.148528 3.413102 4.941591 11 H 3.462135 3.238784 2.117344 2.971340 4.522286 12 C 2.514639 1.486600 2.517670 2.901443 3.502289 13 H 3.409093 2.149632 3.284703 3.846120 4.319562 14 H 3.000857 2.112061 3.264299 3.480011 3.881295 15 C 3.055346 2.981434 2.020599 2.638423 3.814730 16 C 3.311429 3.764518 2.693551 2.744398 3.730216 17 C 2.761482 2.266283 2.811118 3.023911 3.377219 18 O 3.111879 3.614901 3.529673 3.082154 3.145365 19 O 4.220570 4.863650 3.309445 3.379518 4.565673 20 C 2.778327 2.762523 3.619360 3.262706 2.888675 21 H 3.319171 2.354810 3.399402 3.767901 3.984099 22 O 3.357123 3.289227 4.708948 4.151019 3.119328 23 H 3.972298 3.770310 2.345327 3.377308 4.826869 6 7 8 9 10 6 H 0.000000 7 H 2.510778 0.000000 8 H 4.321977 4.915623 0.000000 9 C 3.492099 2.189448 3.497199 0.000000 10 H 4.321836 2.496303 4.177563 1.121987 0.000000 11 H 3.837320 2.527132 4.174183 1.126242 1.805083 12 C 4.000973 3.500627 2.186686 1.516552 2.175992 13 H 4.935230 4.177710 2.481419 2.174995 2.290338 14 H 4.534799 4.185056 2.540045 2.164820 2.892790 15 C 3.226317 2.477967 3.810979 2.677720 2.697988 16 C 2.810583 2.904331 4.541587 3.841541 4.046362 17 C 3.774184 3.608795 2.769883 3.047284 3.200451 18 O 3.117371 4.023757 4.117179 4.551989 4.922918 19 O 3.088924 3.125417 5.694314 4.620965 4.774795 20 C 3.705738 4.393374 3.007928 4.206670 4.564129 21 H 4.656702 4.240614 2.593648 3.140526 3.129176 22 O 4.535674 5.545310 3.132786 5.194149 5.611153 23 H 3.946844 2.436707 4.619730 2.744566 2.342500 11 12 13 14 15 11 H 0.000000 12 C 2.161059 0.000000 13 H 2.903713 1.122542 0.000000 14 H 2.248086 1.126945 1.801434 0.000000 15 C 3.721824 3.127344 3.334285 4.214552 0.000000 16 C 4.749057 4.305958 4.684126 5.317080 1.499422 17 C 4.148028 2.767668 2.771540 3.851434 1.402398 18 O 5.487098 4.580106 4.945040 5.534889 2.368813 19 O 5.389032 5.325996 5.764057 6.290639 2.505580 20 C 5.222341 3.815265 3.992856 4.766783 2.347664 21 H 4.222128 2.533414 2.122203 3.565227 2.216363 22 O 6.168534 4.532582 4.647797 5.351561 3.557724 23 H 3.713319 3.509054 3.551753 4.568623 1.095834 16 17 18 19 20 16 C 0.000000 17 C 2.311894 0.000000 18 O 1.405566 2.342705 0.000000 19 O 1.219650 3.515070 2.236844 0.000000 20 C 2.285809 1.484908 1.413965 3.412168 0.000000 21 H 3.359999 1.086871 3.379867 4.537785 2.290800 22 O 3.408754 2.512282 2.236314 4.437314 1.220946 23 H 2.231414 2.244518 3.338935 2.880464 3.366248 21 22 23 21 H 0.000000 22 O 2.994868 0.000000 23 H 2.717883 4.554807 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 6 0 -0.779845 0.677655 1.443449 2 6 0 -1.365781 1.315934 0.330052 3 6 0 -1.139412 -1.388054 0.261331 4 6 0 -0.682979 -0.711896 1.421975 5 1 0 -0.188737 1.258457 2.167159 6 1 0 -0.036094 -1.234031 2.142004 7 1 0 -1.012266 -2.483298 0.195102 8 1 0 -1.373501 2.418629 0.258151 9 6 0 -2.334103 -0.866133 -0.461563 10 1 0 -2.331240 -1.238256 -1.520039 11 1 0 -3.243187 -1.306801 0.036231 12 6 0 -2.448085 0.645944 -0.437875 13 1 0 -2.484288 1.046706 -1.485816 14 1 0 -3.423670 0.934002 0.047163 15 6 0 0.279659 -0.762701 -1.034043 16 6 0 1.493664 -1.072215 -0.210236 17 6 0 0.232832 0.635940 -1.125311 18 8 0 2.047897 0.128402 0.266167 19 8 0 2.087079 -2.099668 0.072159 20 6 0 1.323140 1.205696 -0.293712 21 1 0 -0.392871 1.200932 -1.811291 22 8 0 1.743797 2.322978 -0.037906 23 1 0 -0.018879 -1.491055 -1.796425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591602 0.8919007 0.6711750 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 471.4135729967 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 0.019550 -0.007446 -0.025413 Ang= 3.77 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) = -0.443420988807E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 6 0.021899674 -0.000824890 -0.000434568 2 6 -0.019276469 0.003732265 -0.000357486 3 6 -0.012230693 -0.008306345 -0.000554061 4 6 0.014110837 0.008016119 -0.001739021 5 1 -0.001897214 -0.001877313 0.004381652 6 1 -0.002549166 0.000641810 0.003855828 7 1 -0.000384376 -0.000256076 -0.003073705 8 1 -0.000116330 0.002751920 -0.006841157 9 6 -0.000963653 0.001971539 0.002899589 10 1 0.000305534 -0.000044067 0.000032246 11 1 0.000697740 0.000650028 0.000527846 12 6 -0.000499801 -0.001860371 0.001436634 13 1 0.000239409 -0.000276318 0.000413415 14 1 0.000575694 0.000005831 0.000630766 15 6 -0.010396034 0.009645398 -0.005785251 16 6 0.003150129 -0.000790367 -0.004011715 17 6 -0.006025758 -0.018958319 0.018025842 18 8 -0.001428049 -0.000225615 -0.002126378 19 8 -0.003169592 0.000805463 0.000155210 20 6 0.008869498 0.009113683 -0.002373816 21 1 0.006545334 -0.002383871 -0.008719936 22 8 -0.000737811 0.000401744 0.002334377 23 1 0.003281100 -0.001932246 0.001323689 ------------------------------------------------------------------- Cartesian Forces: Max 0.021899674 RMS 0.006368403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018681308 RMS 0.002631617 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 --- -0.12041 -0.00597 -0.00082 0.00065 0.00353 Eigenvalues --- 0.00469 0.00953 0.01077 0.01297 0.01514 Eigenvalues --- 0.01997 0.02073 0.02397 0.02606 0.03030 Eigenvalues --- 0.03128 0.03233 0.03509 0.03610 0.03656 Eigenvalues --- 0.03769 0.03921 0.04114 0.04313 0.04633 Eigenvalues --- 0.04864 0.05888 0.06521 0.06704 0.07184 Eigenvalues --- 0.07311 0.08865 0.09367 0.09836 0.11473 Eigenvalues --- 0.12818 0.13154 0.14952 0.17109 0.19456 Eigenvalues --- 0.23264 0.24856 0.26340 0.28312 0.31233 Eigenvalues --- 0.31754 0.32050 0.32248 0.32335 0.32381 Eigenvalues --- 0.32550 0.33727 0.34182 0.35265 0.36488 Eigenvalues --- 0.37117 0.39079 0.40488 0.45565 0.47348 Eigenvalues --- 0.54522 1.29108 1.37043 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.67091 0.41412 -0.31420 0.18216 -0.15328 D74 R1 A33 D66 D75 1 -0.14115 -0.13568 -0.11463 0.10273 -0.09028 RFO step: Lambda0=1.224647394D-05 Lambda=-1.61378264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04071483 RMS(Int)= 0.00336707 Iteration 2 RMS(Cart)= 0.00199367 RMS(Int)= 0.00201791 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00201788 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00201788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66604 -0.01868 0.00000 -0.04249 -0.04225 2.62379 R2 2.63256 0.00141 0.00000 -0.01279 -0.01242 2.62013 R3 2.07913 0.00029 0.00000 -0.00073 -0.00073 2.07839 R4 2.08827 -0.00235 0.00000 -0.00243 -0.00243 2.08583 R5 2.80927 0.00153 0.00000 0.00861 0.00824 2.81750 R6 4.28266 -0.00233 0.00000 -0.15343 -0.15325 4.12941 R7 2.68089 -0.01478 0.00000 -0.04186 -0.04177 2.63912 R8 2.08737 0.00008 0.00000 -0.00178 -0.00178 2.08558 R9 2.81706 0.00262 0.00000 0.01201 0.01208 2.82914 R10 3.81838 0.00099 0.00000 0.07713 0.07697 3.89535 R11 2.07829 0.00045 0.00000 -0.00162 -0.00162 2.07667 R12 2.12025 0.00022 0.00000 0.00039 0.00039 2.12064 R13 2.12829 0.00034 0.00000 -0.00081 -0.00081 2.12748 R14 2.86587 0.00197 0.00000 0.01315 0.01276 2.87863 R15 2.12130 0.00022 0.00000 -0.00042 -0.00042 2.12087 R16 2.12962 0.00043 0.00000 -0.00053 -0.00053 2.12909 R17 2.83350 0.00291 0.00000 -0.01790 -0.01809 2.81541 R18 2.65015 0.00988 0.00000 0.01912 0.02027 2.67042 R19 2.07083 0.00044 0.00000 -0.00348 -0.00348 2.06735 R20 2.65613 -0.00097 0.00000 -0.00971 -0.01113 2.64500 R21 2.30481 0.00214 0.00000 0.00071 0.00071 2.30551 R22 2.80607 -0.00636 0.00000 0.00315 0.00412 2.81019 R23 2.05389 0.00207 0.00000 0.00122 0.00122 2.05510 R24 2.67201 0.00101 0.00000 -0.00064 -0.00121 2.67079 R25 2.30725 -0.00119 0.00000 0.00114 0.00114 2.30840 A1 2.05781 0.00342 0.00000 0.00294 0.00292 2.06073 A2 2.09835 -0.00181 0.00000 -0.00241 -0.00338 2.09497 A3 2.09363 -0.00101 0.00000 0.01539 0.01453 2.10816 A4 2.10099 -0.00016 0.00000 -0.02950 -0.02907 2.07193 A5 2.10150 -0.00090 0.00000 0.01045 0.01035 2.11185 A6 1.64897 0.00053 0.00000 0.05682 0.05751 1.70648 A7 1.99437 0.00138 0.00000 0.01552 0.01515 2.00952 A8 1.83646 -0.00327 0.00000 -0.03735 -0.03690 1.79955 A9 1.61741 0.00196 0.00000 -0.01202 -0.01309 1.60432 A10 2.07671 0.00080 0.00000 -0.00578 -0.00600 2.07071 A11 2.08025 -0.00130 0.00000 0.01420 0.01373 2.09399 A12 1.72240 -0.00051 0.00000 -0.01747 -0.01819 1.70421 A13 1.99361 0.00048 0.00000 0.01669 0.01607 2.00968 A14 1.75951 -0.00116 0.00000 0.00604 0.00624 1.76575 A15 1.71490 0.00171 0.00000 -0.03503 -0.03397 1.68093 A16 2.05516 0.00113 0.00000 0.00307 0.00293 2.05809 A17 2.09944 -0.00029 0.00000 0.00380 0.00298 2.10242 A18 2.09277 -0.00037 0.00000 0.00908 0.00824 2.10101 A19 1.91698 0.00055 0.00000 0.00394 0.00385 1.92083 A20 1.87084 0.00072 0.00000 0.00358 0.00342 1.87426 A21 1.98421 -0.00150 0.00000 -0.00842 -0.00803 1.97618 A22 1.86425 -0.00050 0.00000 -0.00324 -0.00318 1.86108 A23 1.92369 0.00061 0.00000 -0.00458 -0.00486 1.91883 A24 1.89922 0.00017 0.00000 0.00930 0.00937 1.90859 A25 1.98527 -0.00125 0.00000 -0.01470 -0.01477 1.97050 A26 1.92284 0.00020 0.00000 0.00219 0.00217 1.92501 A27 1.86787 0.00088 0.00000 0.01063 0.01072 1.87859 A28 1.92176 0.00090 0.00000 0.00634 0.00622 1.92798 A29 1.90355 -0.00019 0.00000 0.00178 0.00199 1.90554 A30 1.85732 -0.00051 0.00000 -0.00567 -0.00571 1.85161 A31 1.72390 0.00253 0.00000 0.00473 0.00607 1.72998 A32 1.90385 -0.00140 0.00000 -0.00452 -0.00590 1.89795 A33 1.61979 -0.00001 0.00000 -0.03838 -0.03885 1.58094 A34 1.84280 -0.00038 0.00000 0.04567 0.04616 1.88896 A35 2.05512 0.00059 0.00000 0.01670 0.01560 2.07071 A36 2.22497 -0.00060 0.00000 -0.03542 -0.03656 2.18841 A37 1.90620 -0.00035 0.00000 -0.01473 -0.01507 1.89113 A38 2.33926 0.00119 0.00000 0.01088 0.01102 2.35028 A39 2.03673 -0.00082 0.00000 0.00349 0.00363 2.04035 A40 1.85564 -0.00192 0.00000 -0.00228 -0.00381 1.85183 A41 1.61398 0.00360 0.00000 0.02467 0.02577 1.63975 A42 1.41340 0.00211 0.00000 0.15835 0.15675 1.57015 A43 1.89833 -0.00326 0.00000 -0.05528 -0.05735 1.84098 A44 2.18798 0.00403 0.00000 0.07123 0.05962 2.24760 A45 2.18550 -0.00142 0.00000 -0.04857 -0.05816 2.12734 A46 1.89071 -0.00075 0.00000 -0.00373 -0.00472 1.88599 A47 1.88155 0.00483 0.00000 0.03352 0.03501 1.91656 A48 2.37667 -0.00326 0.00000 -0.01345 -0.01431 2.36235 A49 2.02378 -0.00151 0.00000 -0.01918 -0.01992 2.00386 D1 -3.03580 0.00192 0.00000 0.00938 0.00916 -3.02664 D2 0.56495 0.00077 0.00000 0.01428 0.01419 0.57915 D3 -1.10617 -0.00171 0.00000 -0.00709 -0.00728 -1.11345 D4 -0.16903 0.00415 0.00000 0.07589 0.07572 -0.09330 D5 -2.85146 0.00301 0.00000 0.08079 0.08076 -2.77070 D6 1.76060 0.00053 0.00000 0.05943 0.05929 1.81989 D7 0.03641 0.00030 0.00000 -0.01465 -0.01416 0.02225 D8 2.89347 0.00207 0.00000 0.04866 0.04911 2.94258 D9 -2.83113 -0.00180 0.00000 -0.07808 -0.07832 -2.90945 D10 0.02593 -0.00003 0.00000 -0.01477 -0.01505 0.01088 D11 -0.54807 0.00027 0.00000 -0.00979 -0.01020 -0.55827 D12 -2.71538 -0.00015 0.00000 -0.00897 -0.00916 -2.72454 D13 1.55546 -0.00013 0.00000 -0.00925 -0.00947 1.54599 D14 3.02632 -0.00047 0.00000 0.00601 0.00563 3.03195 D15 0.85901 -0.00089 0.00000 0.00683 0.00667 0.86568 D16 -1.15333 -0.00087 0.00000 0.00656 0.00636 -1.14697 D17 1.14102 0.00195 0.00000 0.05047 0.05051 1.19153 D18 -1.02629 0.00153 0.00000 0.05129 0.05155 -0.97474 D19 -3.03863 0.00155 0.00000 0.05102 0.05124 -2.98740 D20 0.97314 -0.00296 0.00000 -0.06351 -0.06338 0.90976 D21 -0.95328 -0.00041 0.00000 -0.01303 -0.01077 -0.96405 D22 -3.13989 0.00175 0.00000 0.04967 0.04706 -3.09282 D23 3.12272 -0.00382 0.00000 -0.08387 -0.08400 3.03872 D24 1.19630 -0.00127 0.00000 -0.03339 -0.03139 1.16491 D25 -0.99031 0.00088 0.00000 0.02931 0.02644 -0.96386 D26 -1.13504 -0.00234 0.00000 -0.07835 -0.07834 -1.21339 D27 -3.06147 0.00021 0.00000 -0.02787 -0.02573 -3.08720 D28 1.03511 0.00237 0.00000 0.03483 0.03210 1.06722 D29 3.07308 -0.00089 0.00000 -0.03564 -0.03541 3.03767 D30 0.21489 -0.00267 0.00000 -0.09781 -0.09773 0.11716 D31 -0.62935 -0.00077 0.00000 0.01809 0.01801 -0.61134 D32 2.79565 -0.00255 0.00000 -0.04408 -0.04432 2.75133 D33 1.19593 0.00054 0.00000 -0.02989 -0.02957 1.16636 D34 -1.66226 -0.00124 0.00000 -0.09206 -0.09190 -1.75415 D35 2.76472 -0.00043 0.00000 -0.03103 -0.03131 2.73341 D36 -1.49931 -0.00034 0.00000 -0.03086 -0.03119 -1.53050 D37 0.60020 -0.00056 0.00000 -0.02190 -0.02206 0.57814 D38 -0.91228 -0.00019 0.00000 0.01335 0.01355 -0.89873 D39 1.10687 -0.00009 0.00000 0.01353 0.01368 1.12055 D40 -3.07681 -0.00031 0.00000 0.02248 0.02281 -3.05400 D41 0.93518 -0.00049 0.00000 0.00701 0.00738 0.94256 D42 2.95434 -0.00040 0.00000 0.00718 0.00751 2.96184 D43 -1.22934 -0.00062 0.00000 0.01614 0.01664 -1.21270 D44 0.86375 0.00121 0.00000 0.01184 0.01223 0.87598 D45 -1.05506 0.00096 0.00000 -0.03896 -0.03935 -1.09442 D46 2.93434 0.00216 0.00000 0.02178 0.02125 2.95559 D47 -1.26360 0.00087 0.00000 0.02175 0.02253 -1.24107 D48 3.10077 0.00062 0.00000 -0.02905 -0.02905 3.07172 D49 0.80699 0.00182 0.00000 0.03170 0.03155 0.83854 D50 2.98221 0.00017 0.00000 0.01271 0.01380 2.99602 D51 1.06340 -0.00007 0.00000 -0.03809 -0.03778 1.02562 D52 -1.23038 0.00113 0.00000 0.02266 0.02282 -1.20756 D53 -0.02519 0.00016 0.00000 0.01553 0.01570 -0.00949 D54 2.14270 0.00019 0.00000 0.01247 0.01245 2.15515 D55 -2.10855 -0.00002 0.00000 0.01027 0.01026 -2.09829 D56 -2.18608 0.00007 0.00000 0.02008 0.02022 -2.16586 D57 -0.01819 0.00010 0.00000 0.01703 0.01697 -0.00122 D58 2.01374 -0.00011 0.00000 0.01482 0.01478 2.02853 D59 2.05823 0.00022 0.00000 0.02116 0.02137 2.07960 D60 -2.05706 0.00026 0.00000 0.01810 0.01812 -2.03894 D61 -0.02513 0.00005 0.00000 0.01590 0.01593 -0.00920 D62 -1.86857 -0.00012 0.00000 -0.06065 -0.06177 -1.93034 D63 1.32420 -0.00045 0.00000 -0.05163 -0.05171 1.27249 D64 0.09903 -0.00082 0.00000 -0.05080 -0.05192 0.04711 D65 -2.99139 -0.00115 0.00000 -0.04178 -0.04187 -3.03326 D66 2.70621 -0.00165 0.00000 -0.02284 -0.02371 2.68250 D67 -0.38421 -0.00198 0.00000 -0.01382 -0.01365 -0.39786 D68 0.04387 0.00130 0.00000 0.05988 0.06068 0.10455 D69 1.76219 0.00343 0.00000 0.06727 0.06813 1.83033 D70 -1.53444 -0.00120 0.00000 -0.15956 -0.16496 -1.69940 D71 -1.79412 -0.00084 0.00000 0.03642 0.03575 -1.75837 D72 -0.07580 0.00129 0.00000 0.04381 0.04320 -0.03260 D73 2.91076 -0.00334 0.00000 -0.18302 -0.18989 2.72086 D74 1.95158 -0.00040 0.00000 -0.02099 -0.01924 1.93234 D75 -2.61328 0.00172 0.00000 -0.01361 -0.01179 -2.62507 D76 0.37327 -0.00291 0.00000 -0.24043 -0.24488 0.12840 D77 -0.08230 0.00004 0.00000 0.04032 0.04106 -0.04123 D78 3.01812 0.00037 0.00000 0.03342 0.03341 3.05153 D79 1.91690 -0.00248 0.00000 -0.02486 -0.02533 1.89157 D80 -1.28170 -0.00110 0.00000 -0.00382 -0.00193 -1.28363 D81 0.02908 -0.00126 0.00000 -0.02292 -0.02097 0.00811 D82 3.11366 0.00012 0.00000 -0.00188 0.00243 3.11609 D83 -2.95775 0.00275 0.00000 0.19027 0.17914 -2.77861 D84 0.12683 0.00413 0.00000 0.21131 0.20254 0.32937 D85 0.03460 0.00071 0.00000 -0.01181 -0.01327 0.02133 D86 -3.06310 -0.00024 0.00000 -0.02780 -0.03115 -3.09424 Item Value Threshold Converged? Maximum Force 0.018681 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.151564 0.001800 NO RMS Displacement 0.040299 0.001200 NO Predicted change in Energy=-9.921354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923484 1.460013 -0.388666 2 6 0 3.218034 1.130998 -0.009614 3 6 0 2.548363 3.739599 -0.073756 4 6 0 1.570563 2.800696 -0.409540 5 1 0 1.273859 0.699662 -0.846371 6 1 0 0.628896 3.121672 -0.876317 7 1 0 2.311407 4.812041 -0.182155 8 1 0 3.544452 0.080000 -0.094310 9 6 0 3.567654 3.416034 0.973963 10 1 0 4.484109 4.046790 0.827072 11 1 0 3.131252 3.708689 1.969633 12 6 0 3.950865 1.942030 1.004360 13 1 0 5.058863 1.821827 0.872119 14 1 0 3.709758 1.517770 2.019862 15 6 0 3.785894 3.438275 -1.694499 16 6 0 2.775638 3.538631 -2.784897 17 6 0 4.266535 2.109899 -1.658081 18 8 0 2.610425 2.269185 -3.350850 19 8 0 2.145651 4.453918 -3.288710 20 6 0 3.505630 1.383534 -2.709200 21 1 0 5.214175 1.738722 -1.274816 22 8 0 3.500806 0.243236 -3.147246 23 1 0 4.364666 4.328820 -1.432251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388449 0.000000 3 C 2.384566 2.693951 0.000000 4 C 1.386514 2.379494 1.396561 0.000000 5 H 1.099837 2.160099 3.385633 2.166380 0.000000 6 H 2.162146 3.378993 2.170321 1.098928 2.506593 7 H 3.380713 3.794972 1.103643 2.155472 4.292942 8 H 2.149097 1.103775 3.792794 3.376062 2.470864 9 C 2.895871 2.512180 1.497119 2.506211 3.994219 10 H 3.837477 3.287070 2.157074 3.401574 4.930454 11 H 3.475172 3.251068 2.125125 2.986748 4.520402 12 C 2.506618 1.490959 2.522023 2.898665 3.483539 13 H 3.398690 2.154844 3.297748 3.843056 4.305662 14 H 2.999186 2.123714 3.266283 3.481961 3.849441 15 C 3.014513 2.912873 2.061332 2.639189 3.811777 16 C 3.284622 3.700622 2.728063 2.763888 3.751396 17 C 2.742928 2.185188 2.849232 3.050299 3.406429 18 O 3.146614 3.581691 3.592396 3.164668 3.243798 19 O 4.174096 4.790018 3.317884 3.369494 4.562837 20 C 2.809611 2.726582 3.662372 3.322841 2.986406 21 H 3.419296 2.440214 3.542966 3.892609 4.097475 22 O 3.402684 3.273044 4.751636 4.214437 3.234447 23 H 3.908771 3.683032 2.343426 3.344864 4.802826 6 7 8 9 10 6 H 0.000000 7 H 2.483959 0.000000 8 H 4.285298 4.890841 0.000000 9 C 3.485181 2.205357 3.502980 0.000000 10 H 4.315095 2.514912 4.179392 1.122194 0.000000 11 H 3.834815 2.553375 4.194995 1.125812 1.802770 12 C 3.995495 3.511780 2.199865 1.523306 2.178484 13 H 4.936724 4.195401 2.502277 2.185309 2.298441 14 H 4.522397 4.201962 2.562076 2.171982 2.901432 15 C 3.276629 2.519629 3.727856 2.677464 2.686283 16 C 2.902591 2.934510 4.448872 3.843352 4.027831 17 C 3.855809 3.647252 2.662194 3.020278 3.158302 18 O 3.282759 4.073838 4.033608 4.575539 4.911782 19 O 3.145642 3.131519 5.593925 4.611906 4.751189 20 C 3.828340 4.423435 2.922047 4.207207 4.533825 21 H 4.805845 4.366378 2.633046 3.252909 3.205948 22 O 4.657294 5.574981 3.057609 5.201488 5.588301 23 H 3.965129 2.451962 4.529383 2.694118 2.279989 11 12 13 14 15 11 H 0.000000 12 C 2.173615 0.000000 13 H 2.912125 1.122318 0.000000 14 H 2.266565 1.126664 1.797178 0.000000 15 C 3.731963 3.090276 3.289511 4.182178 0.000000 16 C 4.770843 4.276537 4.640507 5.295486 1.489852 17 C 4.123749 2.686340 2.666962 3.766681 1.413125 18 O 5.536332 4.568552 4.901882 5.533327 2.343501 19 O 5.401569 5.291392 5.720770 6.264849 2.502686 20 C 5.238128 3.781624 3.928166 4.735369 2.308706 21 H 4.329641 2.613796 2.154149 3.628635 2.259336 22 O 6.190992 4.508247 4.590729 5.326078 3.521366 23 H 3.671333 3.435851 3.475204 4.499776 1.093994 16 17 18 19 20 16 C 0.000000 17 C 2.352395 0.000000 18 O 1.399675 2.373508 0.000000 19 O 1.220025 3.556898 2.234487 0.000000 20 C 2.276633 1.487089 1.413324 3.407731 0.000000 21 H 3.386220 1.087514 3.372066 4.565512 2.258925 22 O 3.393640 2.507665 2.222319 4.425641 1.221551 23 H 2.231382 2.232540 3.316697 2.895879 3.323138 21 22 23 21 H 0.000000 22 O 2.945863 0.000000 23 H 2.730395 4.514361 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 6 0 -0.772340 0.614300 1.467632 2 6 0 -1.284448 1.309274 0.380182 3 6 0 -1.212076 -1.379860 0.236327 4 6 0 -0.746186 -0.770477 1.403366 5 1 0 -0.226281 1.151671 2.256741 6 1 0 -0.185924 -1.352261 2.148536 7 1 0 -1.105089 -2.473291 0.131489 8 1 0 -1.210077 2.410509 0.371896 9 6 0 -2.358056 -0.777772 -0.515725 10 1 0 -2.329832 -1.106785 -1.588233 11 1 0 -3.306139 -1.195666 -0.075321 12 6 0 -2.393677 0.743217 -0.439665 13 1 0 -2.382359 1.188013 -1.470018 14 1 0 -3.365089 1.067691 0.029853 15 6 0 0.268229 -0.710331 -1.032340 16 6 0 1.461233 -1.096211 -0.227668 17 6 0 0.212133 0.700458 -1.091087 18 8 0 2.073851 0.072028 0.240311 19 8 0 2.008684 -2.152674 0.041856 20 6 0 1.359249 1.177667 -0.273879 21 1 0 -0.264559 1.332700 -1.836554 22 8 0 1.823720 2.269037 0.018297 23 1 0 -0.079056 -1.391300 -1.814961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606119 0.8926929 0.6732642 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 471.6348312913 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.016593 0.002952 0.015823 Ang= -2.65 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) = -0.488495900833E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 6 -0.005689621 -0.001578835 -0.004220059 2 6 0.013860654 -0.004163739 0.004769980 3 6 0.008190438 0.005898131 0.003935269 4 6 -0.005409067 -0.000876449 -0.004152036 5 1 -0.002361236 -0.000930827 0.001552270 6 1 -0.002652988 0.000757488 0.001518061 7 1 0.001344040 0.000830445 -0.001746701 8 1 0.002760419 0.000977093 -0.003765688 9 6 -0.001876238 -0.000454181 0.000458050 10 1 -0.000363834 0.000020685 -0.000190740 11 1 0.000454567 -0.000337003 0.000030621 12 6 -0.003066581 0.001149596 0.002450590 13 1 -0.000259405 0.000419050 0.000001741 14 1 -0.000142610 0.000283617 -0.000055883 15 6 0.001524347 0.013053905 0.010969565 16 6 0.006366100 -0.001051557 -0.003238285 17 6 -0.019076127 -0.008269306 -0.000533509 18 8 -0.001564332 -0.003390168 -0.001677372 19 8 -0.002799020 0.001218487 0.000788899 20 6 0.004441006 -0.004703591 -0.006762108 21 1 0.002527587 0.001558091 -0.001778234 22 8 0.000600026 -0.001064343 0.001966264 23 1 0.003191875 0.000653411 -0.000320695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019076127 RMS 0.004565379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009949604 RMS 0.001944907 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 --- -0.12008 -0.00185 -0.00127 0.00067 0.00431 Eigenvalues --- 0.00492 0.00950 0.01051 0.01388 0.01517 Eigenvalues --- 0.01973 0.02216 0.02373 0.02800 0.02967 Eigenvalues --- 0.03149 0.03401 0.03561 0.03621 0.03675 Eigenvalues --- 0.03764 0.03897 0.04056 0.04318 0.04477 Eigenvalues --- 0.04852 0.05837 0.06397 0.06589 0.07189 Eigenvalues --- 0.07312 0.08921 0.09596 0.09893 0.11393 Eigenvalues --- 0.12933 0.13248 0.15066 0.17053 0.19405 Eigenvalues --- 0.23222 0.24829 0.26656 0.28303 0.31301 Eigenvalues --- 0.31740 0.32163 0.32250 0.32351 0.32426 Eigenvalues --- 0.32588 0.33759 0.34183 0.35611 0.36498 Eigenvalues --- 0.37125 0.39446 0.40662 0.45892 0.47424 Eigenvalues --- 0.54715 1.29110 1.37054 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.66521 0.42328 -0.31609 0.18332 -0.14904 D74 R1 A33 D66 A8 1 -0.14149 -0.13471 -0.10939 0.10398 -0.08873 RFO step: Lambda0=8.867876193D-05 Lambda=-8.66201292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.08897673 RMS(Int)= 0.00402196 Iteration 2 RMS(Cart)= 0.00473444 RMS(Int)= 0.00176625 Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00176620 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00176620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 0.00995 0.00000 0.05139 0.05146 2.67525 R2 2.62013 0.00485 0.00000 0.01140 0.01118 2.63131 R3 2.07839 0.00139 0.00000 -0.00092 -0.00092 2.07747 R4 2.08583 0.00017 0.00000 -0.00911 -0.00911 2.07672 R5 2.81750 0.00141 0.00000 -0.00056 -0.00034 2.81716 R6 4.12941 -0.00244 0.00000 -0.06627 -0.06661 4.06279 R7 2.63912 0.00860 0.00000 0.03124 0.03099 2.67011 R8 2.08558 0.00069 0.00000 -0.00430 -0.00430 2.08129 R9 2.82914 -0.00099 0.00000 -0.01056 -0.01047 2.81867 R10 3.89535 0.00000 0.00000 0.11410 0.11439 4.00974 R11 2.07667 0.00185 0.00000 0.00175 0.00175 2.07842 R12 2.12064 -0.00026 0.00000 0.00059 0.00059 2.12123 R13 2.12748 -0.00024 0.00000 -0.00038 -0.00038 2.12709 R14 2.87863 0.00041 0.00000 -0.00925 -0.00890 2.86973 R15 2.12087 -0.00030 0.00000 0.00072 0.00072 2.12160 R16 2.12909 -0.00013 0.00000 -0.00141 -0.00141 2.12767 R17 2.81541 0.00202 0.00000 -0.01505 -0.01521 2.80020 R18 2.67042 0.00554 0.00000 -0.00017 -0.00029 2.67013 R19 2.06735 0.00214 0.00000 0.00326 0.00326 2.07061 R20 2.64500 0.00659 0.00000 0.00748 0.00725 2.65225 R21 2.30551 0.00203 0.00000 0.00351 0.00351 2.30903 R22 2.81019 0.00170 0.00000 -0.00038 -0.00003 2.81016 R23 2.05510 0.00104 0.00000 0.00034 0.00034 2.05544 R24 2.67079 0.00109 0.00000 0.00534 0.00528 2.67607 R25 2.30840 0.00029 0.00000 -0.00003 -0.00003 2.30836 A1 2.06073 -0.00131 0.00000 0.00693 0.00653 2.06726 A2 2.09497 0.00158 0.00000 0.00540 0.00483 2.09981 A3 2.10816 -0.00017 0.00000 -0.00150 -0.00215 2.10600 A4 2.07193 0.00096 0.00000 0.02656 0.02588 2.09780 A5 2.11185 -0.00187 0.00000 -0.04333 -0.04285 2.06900 A6 1.70648 -0.00034 0.00000 -0.00515 -0.00557 1.70091 A7 2.00952 0.00113 0.00000 0.01649 0.01711 2.02664 A8 1.79955 -0.00152 0.00000 -0.04200 -0.04096 1.75860 A9 1.60432 0.00122 0.00000 0.04428 0.04412 1.64845 A10 2.07071 0.00000 0.00000 0.01938 0.01735 2.08806 A11 2.09399 -0.00056 0.00000 -0.01927 -0.01874 2.07525 A12 1.70421 0.00003 0.00000 -0.07577 -0.07486 1.62935 A13 2.00968 0.00047 0.00000 0.02452 0.02483 2.03451 A14 1.76575 -0.00020 0.00000 -0.02141 -0.02078 1.74497 A15 1.68093 0.00035 0.00000 0.04823 0.04554 1.72647 A16 2.05809 -0.00072 0.00000 0.00311 0.00256 2.06065 A17 2.10242 0.00041 0.00000 0.01424 0.01402 2.11644 A18 2.10101 0.00046 0.00000 -0.00820 -0.00841 2.09260 A19 1.92083 -0.00056 0.00000 -0.00464 -0.00424 1.91659 A20 1.87426 -0.00010 0.00000 -0.00157 -0.00154 1.87273 A21 1.97618 0.00130 0.00000 0.01466 0.01393 1.99011 A22 1.86108 0.00019 0.00000 0.00021 0.00010 1.86117 A23 1.91883 -0.00100 0.00000 -0.00996 -0.01036 1.90847 A24 1.90859 0.00014 0.00000 0.00076 0.00159 1.91018 A25 1.97050 0.00189 0.00000 0.01919 0.01850 1.98899 A26 1.92501 -0.00052 0.00000 -0.00293 -0.00271 1.92230 A27 1.87859 -0.00032 0.00000 -0.00056 -0.00035 1.87824 A28 1.92798 -0.00177 0.00000 -0.01758 -0.01774 1.91024 A29 1.90554 0.00029 0.00000 0.00126 0.00176 1.90730 A30 1.85161 0.00039 0.00000 -0.00003 -0.00016 1.85145 A31 1.72998 0.00288 0.00000 0.09417 0.09427 1.82425 A32 1.89795 0.00025 0.00000 -0.00656 -0.00947 1.88848 A33 1.58094 -0.00027 0.00000 -0.04684 -0.04620 1.53474 A34 1.88896 -0.00446 0.00000 -0.01313 -0.01304 1.87591 A35 2.07071 0.00253 0.00000 -0.00144 -0.00019 2.07052 A36 2.18841 0.00075 0.00000 -0.00124 -0.00217 2.18624 A37 1.89113 0.00158 0.00000 0.00411 0.00324 1.89437 A38 2.35028 -0.00080 0.00000 0.00334 0.00325 2.35353 A39 2.04035 -0.00074 0.00000 -0.00501 -0.00509 2.03526 A40 1.85183 0.00099 0.00000 0.01446 0.01180 1.86363 A41 1.63975 0.00194 0.00000 0.04568 0.04581 1.68556 A42 1.57015 -0.00076 0.00000 0.10588 0.10902 1.67916 A43 1.84098 0.00464 0.00000 0.02717 0.02497 1.86594 A44 2.24760 -0.00348 0.00000 -0.12965 -0.13112 2.11647 A45 2.12734 -0.00192 0.00000 0.03848 0.02686 2.15420 A46 1.88599 0.00062 0.00000 0.01207 0.01152 1.89751 A47 1.91656 -0.00239 0.00000 -0.02774 -0.02745 1.88911 A48 2.36235 -0.00105 0.00000 0.00379 0.00364 2.36599 A49 2.00386 0.00345 0.00000 0.02388 0.02368 2.02754 D1 -3.02664 0.00139 0.00000 0.01819 0.01910 -3.00754 D2 0.57915 0.00053 0.00000 0.01416 0.01424 0.59338 D3 -1.11345 -0.00031 0.00000 -0.02599 -0.02489 -1.13835 D4 -0.09330 0.00190 0.00000 0.07562 0.07602 -0.01728 D5 -2.77070 0.00104 0.00000 0.07159 0.07116 -2.69954 D6 1.81989 0.00020 0.00000 0.03144 0.03203 1.85192 D7 0.02225 -0.00031 0.00000 0.00851 0.00789 0.03014 D8 2.94258 0.00048 0.00000 0.05350 0.05312 2.99570 D9 -2.90945 -0.00104 0.00000 -0.05023 -0.05011 -2.95956 D10 0.01088 -0.00025 0.00000 -0.00525 -0.00489 0.00599 D11 -0.55827 -0.00139 0.00000 -0.04612 -0.04586 -0.60413 D12 -2.72454 -0.00007 0.00000 -0.03494 -0.03403 -2.75858 D13 1.54599 -0.00008 0.00000 -0.03305 -0.03222 1.51376 D14 3.03195 -0.00222 0.00000 -0.05328 -0.05357 2.97838 D15 0.86568 -0.00089 0.00000 -0.04210 -0.04174 0.82394 D16 -1.14697 -0.00091 0.00000 -0.04021 -0.03993 -1.18691 D17 1.19153 -0.00131 0.00000 -0.03105 -0.03323 1.15831 D18 -0.97474 0.00001 0.00000 -0.01987 -0.02140 -0.99614 D19 -2.98740 0.00000 0.00000 -0.01798 -0.01959 -3.00698 D20 0.90976 0.00293 0.00000 -0.08674 -0.08701 0.82275 D21 -0.96405 -0.00275 0.00000 -0.13252 -0.13153 -1.09558 D22 -3.09282 -0.00084 0.00000 -0.18163 -0.18046 3.00990 D23 3.03872 0.00337 0.00000 -0.07300 -0.07333 2.96538 D24 1.16491 -0.00230 0.00000 -0.11878 -0.11785 1.04706 D25 -0.96386 -0.00039 0.00000 -0.16789 -0.16678 -1.13064 D26 -1.21339 0.00465 0.00000 -0.05006 -0.05085 -1.26423 D27 -3.08720 -0.00103 0.00000 -0.09584 -0.09536 3.10062 D28 1.06722 0.00088 0.00000 -0.14495 -0.14429 0.92293 D29 3.03767 -0.00069 0.00000 -0.06940 -0.06976 2.96792 D30 0.11716 -0.00148 0.00000 -0.11731 -0.11729 -0.00013 D31 -0.61134 -0.00075 0.00000 -0.00894 -0.00892 -0.62026 D32 2.75133 -0.00154 0.00000 -0.05684 -0.05645 2.69488 D33 1.16636 -0.00047 0.00000 -0.00365 -0.00448 1.16188 D34 -1.75415 -0.00125 0.00000 -0.05155 -0.05201 -1.80616 D35 2.73341 0.00057 0.00000 -0.02466 -0.02463 2.70878 D36 -1.53050 0.00045 0.00000 -0.02770 -0.02757 -1.55807 D37 0.57814 0.00136 0.00000 -0.01872 -0.01789 0.56025 D38 -0.89873 0.00039 0.00000 0.03294 0.03279 -0.86594 D39 1.12055 0.00027 0.00000 0.02989 0.02985 1.15040 D40 -3.05400 0.00118 0.00000 0.03887 0.03953 -3.01446 D41 0.94256 0.00046 0.00000 0.03969 0.04048 0.98304 D42 2.96184 0.00033 0.00000 0.03664 0.03754 2.99939 D43 -1.21270 0.00124 0.00000 0.04562 0.04722 -1.16548 D44 0.87598 -0.00259 0.00000 -0.08082 -0.07935 0.79663 D45 -1.09442 0.00099 0.00000 -0.10534 -0.10422 -1.19864 D46 2.95559 0.00022 0.00000 -0.08164 -0.08068 2.87491 D47 -1.24107 -0.00254 0.00000 -0.07167 -0.07210 -1.31317 D48 3.07172 0.00104 0.00000 -0.09618 -0.09697 2.97475 D49 0.83854 0.00028 0.00000 -0.07248 -0.07343 0.76511 D50 2.99602 -0.00308 0.00000 -0.10588 -0.10581 2.89020 D51 1.02562 0.00050 0.00000 -0.13039 -0.13069 0.89494 D52 -1.20756 -0.00026 0.00000 -0.10670 -0.10715 -1.31470 D53 -0.00949 0.00023 0.00000 0.04771 0.04790 0.03840 D54 2.15515 -0.00040 0.00000 0.04460 0.04423 2.19937 D55 -2.09829 -0.00077 0.00000 0.03524 0.03501 -2.06328 D56 -2.16586 0.00078 0.00000 0.05073 0.05133 -2.11453 D57 -0.00122 0.00014 0.00000 0.04762 0.04766 0.04644 D58 2.02853 -0.00022 0.00000 0.03827 0.03844 2.06697 D59 2.07960 0.00104 0.00000 0.05576 0.05624 2.13584 D60 -2.03894 0.00041 0.00000 0.05266 0.05256 -1.98638 D61 -0.00920 0.00004 0.00000 0.04330 0.04335 0.03415 D62 -1.93034 0.00008 0.00000 -0.08879 -0.08552 -2.01585 D63 1.27249 -0.00082 0.00000 -0.14094 -0.13959 1.13290 D64 0.04711 0.00017 0.00000 -0.05989 -0.05885 -0.01175 D65 -3.03326 -0.00073 0.00000 -0.11203 -0.11292 3.13701 D66 2.68250 -0.00178 0.00000 -0.08737 -0.08512 2.59738 D67 -0.39786 -0.00268 0.00000 -0.13951 -0.13919 -0.53705 D68 0.10455 -0.00211 0.00000 0.11078 0.11008 0.21463 D69 1.83033 0.00188 0.00000 0.17441 0.17350 2.00383 D70 -1.69940 -0.00025 0.00000 0.01576 0.02254 -1.67685 D71 -1.75837 -0.00350 0.00000 0.01171 0.01209 -1.74629 D72 -0.03260 0.00049 0.00000 0.07533 0.07552 0.04291 D73 2.72086 -0.00164 0.00000 -0.08331 -0.07545 2.64542 D74 1.93234 -0.00186 0.00000 0.04198 0.04019 1.97254 D75 -2.62507 0.00213 0.00000 0.10561 0.10362 -2.52145 D76 0.12840 0.00000 0.00000 -0.05303 -0.04734 0.08105 D77 -0.04123 -0.00101 0.00000 0.01519 0.01488 -0.02636 D78 3.05153 -0.00031 0.00000 0.05703 0.05803 3.10956 D79 1.89157 0.00133 0.00000 -0.03419 -0.03502 1.85655 D80 -1.28363 0.00165 0.00000 -0.03678 -0.03960 -1.32323 D81 0.00811 -0.00106 0.00000 -0.06809 -0.06794 -0.05984 D82 3.11609 -0.00075 0.00000 -0.07069 -0.07252 3.04357 D83 -2.77861 0.00146 0.00000 0.12316 0.13080 -2.64781 D84 0.32937 0.00177 0.00000 0.12057 0.12622 0.45560 D85 0.02133 0.00124 0.00000 0.03190 0.03162 0.05295 D86 -3.09424 0.00107 0.00000 0.03410 0.03538 -3.05886 Item Value Threshold Converged? Maximum Force 0.009950 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.438275 0.001800 NO RMS Displacement 0.088982 0.001200 NO Predicted change in Energy=-5.182490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894040 1.529523 -0.400478 2 6 0 3.207021 1.140351 -0.041621 3 6 0 2.581051 3.799064 0.004326 4 6 0 1.568708 2.882779 -0.359048 5 1 0 1.198813 0.798859 -0.837923 6 1 0 0.611511 3.252107 -0.755343 7 1 0 2.404646 4.879968 -0.112048 8 1 0 3.533583 0.100676 -0.183491 9 6 0 3.586451 3.393678 1.028844 10 1 0 4.531469 3.982987 0.888556 11 1 0 3.173404 3.681818 2.035504 12 6 0 3.912712 1.910559 1.021955 13 1 0 5.022850 1.772449 0.927200 14 1 0 3.626244 1.462270 2.014255 15 6 0 3.722793 3.422486 -1.744081 16 6 0 2.732500 3.443369 -2.846178 17 6 0 4.237502 2.109239 -1.660755 18 8 0 2.673680 2.162796 -3.417596 19 8 0 2.005239 4.294842 -3.335143 20 6 0 3.606369 1.326934 -2.756680 21 1 0 5.242606 1.919265 -1.290952 22 8 0 3.732731 0.198709 -3.207553 23 1 0 4.285054 4.337313 -1.526020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415680 0.000000 3 C 2.405549 2.731795 0.000000 4 C 1.392429 2.412650 1.412960 0.000000 5 H 1.099349 2.187147 3.408987 2.169992 0.000000 6 H 2.176719 3.421342 2.180676 1.099854 2.523919 7 H 3.401381 3.825376 1.101370 2.179120 4.316987 8 H 2.185587 1.098952 3.823698 3.410521 2.523270 9 C 2.895218 2.523359 1.491578 2.501709 3.989827 10 H 3.825850 3.271081 2.149377 3.397782 4.921991 11 H 3.493301 3.282473 2.119036 2.991219 4.524052 12 C 2.498708 1.490776 2.524944 2.889072 3.472790 13 H 3.407520 2.152997 3.304731 3.849462 4.322822 14 H 2.972539 2.122735 3.254666 3.447299 3.803611 15 C 2.955151 2.893533 2.121866 2.617190 3.751668 16 C 3.216717 3.659864 2.876601 2.802586 3.657692 17 C 2.723267 2.149938 2.893412 3.068431 3.409953 18 O 3.179917 3.567500 3.794141 3.330774 3.269598 19 O 4.033809 4.716183 3.424823 3.322894 4.371307 20 C 2.919725 2.750607 3.845238 3.510179 3.123590 21 H 3.486794 2.512199 3.506460 3.910796 4.220522 22 O 3.609920 3.344576 4.960352 4.472271 3.520805 23 H 3.855836 3.685941 2.352721 3.294848 4.745420 6 7 8 9 10 6 H 0.000000 7 H 2.505812 0.000000 8 H 4.335555 4.911338 0.000000 9 C 3.471835 2.215256 3.509475 0.000000 10 H 4.313081 2.515783 4.149386 1.122508 0.000000 11 H 3.812712 2.576535 4.228268 1.125609 1.802923 12 C 3.982019 3.518184 2.207377 1.518597 2.166937 13 H 4.947752 4.194246 2.499275 2.168399 2.264824 14 H 4.467976 4.206439 2.587008 2.168629 2.905279 15 C 3.269053 2.554466 3.675006 2.776425 2.810498 16 C 2.984421 3.105926 4.348015 3.968312 4.180397 17 C 3.908162 3.665351 2.590780 3.050835 3.177473 18 O 3.539312 4.287430 3.930803 4.703090 5.030649 19 O 3.112097 3.300037 5.464410 4.728289 4.931403 20 C 4.084215 4.589365 2.851369 4.313006 4.604148 21 H 4.848751 4.267270 2.730292 3.209080 3.084627 22 O 5.007852 5.767161 3.032198 5.308134 5.633547 23 H 3.907241 2.414483 4.507349 2.811730 2.452845 11 12 13 14 15 11 H 0.000000 12 C 2.170534 0.000000 13 H 2.880013 1.122701 0.000000 14 H 2.265372 1.125916 1.796777 0.000000 15 C 3.828099 3.157998 3.398310 4.239913 0.000000 16 C 4.907349 4.324912 4.719752 5.324222 1.481801 17 C 4.155435 2.709593 2.725382 3.781257 1.412971 18 O 5.682733 4.616107 4.954616 5.559058 2.342671 19 O 5.530304 5.320486 5.799656 6.266353 2.498494 20 C 5.357048 3.835693 3.971885 4.772895 2.330290 21 H 4.295753 2.668001 2.233841 3.707541 2.185139 22 O 6.319378 4.566351 4.608389 5.373566 3.540422 23 H 3.788125 3.538354 3.625074 4.607977 1.095717 16 17 18 19 20 16 C 0.000000 17 C 2.334558 0.000000 18 O 1.403511 2.352637 0.000000 19 O 1.221884 3.544493 2.235896 0.000000 20 C 2.291496 1.487072 1.416116 3.421508 0.000000 21 H 3.322989 1.087694 3.343846 4.505844 2.275189 22 O 3.414508 2.509483 2.241282 4.447337 1.221534 23 H 2.225394 2.232651 3.301986 2.910719 3.322277 21 22 23 21 H 0.000000 22 O 2.985531 0.000000 23 H 2.611345 4.501184 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 6 0 -0.747455 0.443159 1.511308 2 6 0 -1.158151 1.335787 0.492145 3 6 0 -1.428103 -1.347471 0.056307 4 6 0 -0.902281 -0.924025 1.297541 5 1 0 -0.189632 0.814785 2.382685 6 1 0 -0.477901 -1.662257 1.993670 7 1 0 -1.409432 -2.416792 -0.206790 8 1 0 -0.935497 2.408795 0.574450 9 6 0 -2.475658 -0.516113 -0.604207 10 1 0 -2.463780 -0.698468 -1.711740 11 1 0 -3.474146 -0.875692 -0.229079 12 6 0 -2.342025 0.972996 -0.338060 13 1 0 -2.313504 1.526193 -1.314593 14 1 0 -3.260768 1.338301 0.200595 15 6 0 0.263187 -0.671400 -1.032169 16 6 0 1.425569 -1.148745 -0.246838 17 6 0 0.276609 0.741004 -0.994438 18 8 0 2.126439 -0.032782 0.236125 19 8 0 1.876625 -2.246380 0.044272 20 6 0 1.488468 1.141837 -0.231475 21 1 0 -0.143072 1.331403 -1.805840 22 8 0 2.041041 2.197909 0.035956 23 1 0 -0.086070 -1.278406 -1.874878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611274 0.8627452 0.6506132 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 468.9125096367 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 -0.033753 0.004614 0.035438 Ang= -5.64 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) = -0.488229132063E-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 6 0.007615853 0.002903819 0.005313204 2 6 -0.005686830 0.014639794 -0.009695766 3 6 -0.001835657 -0.012426785 -0.010645059 4 6 0.007580765 -0.003645212 0.001628183 5 1 -0.000101859 -0.000328378 0.000384691 6 1 -0.000411839 -0.000779804 0.000186891 7 1 0.000218846 0.000021262 -0.000263795 8 1 0.000483767 -0.000819678 -0.002400174 9 6 -0.000116909 0.003705288 -0.002306447 10 1 -0.000110085 0.000943831 -0.000488131 11 1 0.000149679 -0.000179688 0.000334858 12 6 0.000837520 -0.002867324 0.001512113 13 1 0.000252922 -0.000758626 -0.000401301 14 1 -0.000523016 0.000025318 0.000344153 15 6 -0.002086844 0.019448153 0.015022784 16 6 -0.003840864 -0.000490785 -0.002234308 17 6 -0.006687873 -0.009998615 0.006811234 18 8 -0.000575476 -0.006487052 -0.004508794 19 8 0.000835825 -0.001526676 -0.000095663 20 6 0.001644283 0.003580932 -0.002364367 21 1 0.002214229 -0.007541312 0.001209140 22 8 -0.002000555 0.003225614 0.002522504 23 1 0.002144116 -0.000644079 0.000134049 ------------------------------------------------------------------- Cartesian Forces: Max 0.019448153 RMS 0.005129867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011354348 RMS 0.002385360 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11928 -0.00405 0.00041 0.00262 0.00452 Eigenvalues --- 0.00541 0.00960 0.01128 0.01509 0.01704 Eigenvalues --- 0.02021 0.02267 0.02391 0.02909 0.03036 Eigenvalues --- 0.03160 0.03444 0.03523 0.03600 0.03689 Eigenvalues --- 0.03818 0.03884 0.04097 0.04370 0.04386 Eigenvalues --- 0.04861 0.05826 0.06235 0.06579 0.07189 Eigenvalues --- 0.07305 0.08924 0.09695 0.09924 0.11418 Eigenvalues --- 0.12948 0.13234 0.15093 0.16963 0.19395 Eigenvalues --- 0.23125 0.24828 0.26813 0.28307 0.31364 Eigenvalues --- 0.31733 0.32156 0.32249 0.32348 0.32426 Eigenvalues --- 0.32575 0.33759 0.34155 0.35721 0.36444 Eigenvalues --- 0.37120 0.39515 0.40873 0.46227 0.47449 Eigenvalues --- 0.54729 1.29109 1.37074 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 D74 1 -0.64175 -0.43259 0.31306 -0.17978 0.15144 R7 R1 D66 D75 A33 1 0.14899 0.14445 -0.11381 0.10271 0.09882 RFO step: Lambda0=1.269780076D-03 Lambda=-6.46109058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09658667 RMS(Int)= 0.00410844 Iteration 2 RMS(Cart)= 0.00564255 RMS(Int)= 0.00134050 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00134044 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67525 -0.01099 0.00000 -0.02138 -0.02161 2.65364 R2 2.63131 -0.00745 0.00000 0.02685 0.02611 2.65742 R3 2.07747 0.00013 0.00000 0.00085 0.00085 2.07832 R4 2.07672 0.00123 0.00000 0.01239 0.01239 2.08910 R5 2.81716 -0.00092 0.00000 0.00220 0.00310 2.82026 R6 4.06279 -0.01135 0.00000 -0.11997 -0.11961 3.94318 R7 2.67011 -0.00646 0.00000 -0.03126 -0.03171 2.63840 R8 2.08129 0.00001 0.00000 0.00060 0.00060 2.08189 R9 2.81867 -0.00181 0.00000 0.00013 0.00030 2.81897 R10 4.00974 -0.01000 0.00000 0.02409 0.02336 4.03311 R11 2.07842 0.00003 0.00000 -0.00109 -0.00109 2.07733 R12 2.12123 0.00046 0.00000 0.00079 0.00079 2.12202 R13 2.12709 0.00020 0.00000 -0.00109 -0.00109 2.12600 R14 2.86973 0.00100 0.00000 -0.00854 -0.00721 2.86252 R15 2.12160 0.00038 0.00000 -0.00136 -0.00136 2.12024 R16 2.12767 0.00043 0.00000 -0.00051 -0.00051 2.12716 R17 2.80020 0.00697 0.00000 0.00015 0.00006 2.80025 R18 2.67013 0.00822 0.00000 0.00191 0.00079 2.67091 R19 2.07061 0.00059 0.00000 -0.00389 -0.00389 2.06671 R20 2.65225 0.00311 0.00000 -0.00288 -0.00241 2.64985 R21 2.30903 -0.00152 0.00000 -0.00092 -0.00092 2.30811 R22 2.81016 -0.00052 0.00000 0.01711 0.01689 2.82705 R23 2.05544 0.00377 0.00000 0.00498 0.00498 2.06043 R24 2.67607 -0.00259 0.00000 -0.02418 -0.02378 2.65229 R25 2.30836 -0.00412 0.00000 -0.00234 -0.00234 2.30602 A1 2.06726 0.00195 0.00000 -0.01462 -0.01491 2.05235 A2 2.09981 -0.00112 0.00000 0.02334 0.02350 2.12330 A3 2.10600 -0.00087 0.00000 -0.00750 -0.00755 2.09845 A4 2.09780 -0.00124 0.00000 -0.01411 -0.01473 2.08308 A5 2.06900 0.00086 0.00000 0.01379 0.01370 2.08270 A6 1.70091 0.00247 0.00000 0.01440 0.01337 1.71428 A7 2.02664 0.00027 0.00000 -0.01347 -0.01299 2.01364 A8 1.75860 -0.00159 0.00000 -0.01771 -0.01551 1.74308 A9 1.64845 -0.00061 0.00000 0.03590 0.03361 1.68206 A10 2.08806 0.00083 0.00000 0.01105 0.01065 2.09871 A11 2.07525 -0.00019 0.00000 0.01989 0.02108 2.09633 A12 1.62935 0.00223 0.00000 0.05334 0.05308 1.68243 A13 2.03451 -0.00077 0.00000 -0.02081 -0.02166 2.01285 A14 1.74497 -0.00116 0.00000 -0.02240 -0.02126 1.72371 A15 1.72647 -0.00075 0.00000 -0.05367 -0.05689 1.66958 A16 2.06065 0.00075 0.00000 -0.01084 -0.01145 2.04920 A17 2.11644 -0.00120 0.00000 0.00178 0.00163 2.11807 A18 2.09260 0.00048 0.00000 0.01440 0.01449 2.10708 A19 1.91659 -0.00049 0.00000 -0.00703 -0.00659 1.90999 A20 1.87273 0.00077 0.00000 0.01134 0.01152 1.88425 A21 1.99011 -0.00112 0.00000 -0.00563 -0.00663 1.98348 A22 1.86117 -0.00018 0.00000 -0.00107 -0.00120 1.85997 A23 1.90847 0.00187 0.00000 0.00299 0.00245 1.91091 A24 1.91018 -0.00084 0.00000 -0.00022 0.00089 1.91107 A25 1.98899 -0.00249 0.00000 -0.01430 -0.01460 1.97439 A26 1.92230 0.00016 0.00000 0.00142 0.00146 1.92375 A27 1.87824 0.00083 0.00000 0.00006 0.00022 1.87847 A28 1.91024 0.00183 0.00000 0.00752 0.00699 1.91723 A29 1.90730 0.00003 0.00000 0.00244 0.00309 1.91040 A30 1.85145 -0.00025 0.00000 0.00400 0.00393 1.85538 A31 1.82425 0.00219 0.00000 -0.04463 -0.04273 1.78152 A32 1.88848 -0.00195 0.00000 -0.00742 -0.01411 1.87437 A33 1.53474 0.00102 0.00000 -0.00307 -0.00009 1.53466 A34 1.87591 -0.00373 0.00000 -0.02165 -0.02136 1.85455 A35 2.07052 0.00143 0.00000 0.01930 0.01825 2.08877 A36 2.18624 0.00190 0.00000 0.03476 0.03429 2.22053 A37 1.89437 0.00201 0.00000 0.02533 0.02452 1.91890 A38 2.35353 -0.00009 0.00000 -0.00629 -0.00592 2.34761 A39 2.03526 -0.00192 0.00000 -0.01911 -0.01872 2.01654 A40 1.86363 -0.00071 0.00000 0.02837 0.02229 1.88592 A41 1.68556 0.00184 0.00000 0.04581 0.04847 1.73403 A42 1.67916 -0.00217 0.00000 -0.01378 -0.01155 1.66762 A43 1.86594 -0.00126 0.00000 0.00492 0.00428 1.87022 A44 2.11647 0.00404 0.00000 0.00756 0.00734 2.12381 A45 2.15420 -0.00224 0.00000 -0.04589 -0.04634 2.10786 A46 1.89751 -0.00233 0.00000 -0.01246 -0.01297 1.88454 A47 1.88911 0.00533 0.00000 0.00856 0.00735 1.89647 A48 2.36599 -0.00230 0.00000 -0.01224 -0.01200 2.35400 A49 2.02754 -0.00299 0.00000 0.00493 0.00516 2.03271 D1 -3.00754 0.00112 0.00000 0.00941 0.01063 -2.99691 D2 0.59338 0.00132 0.00000 0.04599 0.04649 0.63988 D3 -1.13835 0.00043 0.00000 -0.00694 -0.00400 -1.14234 D4 -0.01728 0.00070 0.00000 0.01776 0.01781 0.00053 D5 -2.69954 0.00090 0.00000 0.05433 0.05367 -2.64587 D6 1.85192 0.00001 0.00000 0.00141 0.00318 1.85510 D7 0.03014 -0.00024 0.00000 -0.04462 -0.04460 -0.01446 D8 2.99570 0.00003 0.00000 -0.00869 -0.01004 2.98566 D9 -2.95956 0.00020 0.00000 -0.05577 -0.05449 -3.01405 D10 0.00599 0.00047 0.00000 -0.01984 -0.01992 -0.01393 D11 -0.60413 -0.00023 0.00000 -0.01648 -0.01695 -0.62109 D12 -2.75858 -0.00095 0.00000 -0.01700 -0.01661 -2.77518 D13 1.51376 -0.00120 0.00000 -0.02252 -0.02216 1.49160 D14 2.97838 0.00036 0.00000 0.01918 0.01835 2.99673 D15 0.82394 -0.00036 0.00000 0.01865 0.01869 0.84263 D16 -1.18691 -0.00061 0.00000 0.01313 0.01313 -1.17377 D17 1.15831 0.00243 0.00000 0.02312 0.02123 1.17954 D18 -0.99614 0.00171 0.00000 0.02260 0.02158 -0.97456 D19 -3.00698 0.00146 0.00000 0.01707 0.01602 -2.99096 D20 0.82275 -0.00057 0.00000 0.15560 0.15726 0.98001 D21 -1.09558 0.00028 0.00000 0.12716 0.12781 -0.96777 D22 3.00990 0.00266 0.00000 0.16761 0.16790 -3.10538 D23 2.96538 -0.00155 0.00000 0.14026 0.14147 3.10686 D24 1.04706 -0.00070 0.00000 0.11182 0.11202 1.15908 D25 -1.13064 0.00168 0.00000 0.15227 0.15211 -0.97853 D26 -1.26423 -0.00173 0.00000 0.13217 0.13343 -1.13080 D27 3.10062 -0.00088 0.00000 0.10372 0.10398 -3.07858 D28 0.92293 0.00150 0.00000 0.14418 0.14407 1.06700 D29 2.96792 0.00024 0.00000 -0.00333 -0.00457 2.96335 D30 -0.00013 0.00015 0.00000 -0.03748 -0.03758 -0.03771 D31 -0.62026 -0.00029 0.00000 0.01641 0.01605 -0.60421 D32 2.69488 -0.00038 0.00000 -0.01775 -0.01696 2.67792 D33 1.16188 0.00009 0.00000 -0.01131 -0.01458 1.14730 D34 -1.80616 0.00001 0.00000 -0.04546 -0.04760 -1.85376 D35 2.70878 0.00056 0.00000 0.00910 0.00831 2.71709 D36 -1.55807 0.00052 0.00000 0.01040 0.00975 -1.54832 D37 0.56025 -0.00071 0.00000 0.01462 0.01483 0.57508 D38 -0.86594 0.00045 0.00000 0.03588 0.03547 -0.83047 D39 1.15040 0.00041 0.00000 0.03718 0.03690 1.18730 D40 -3.01446 -0.00082 0.00000 0.04140 0.04198 -2.97248 D41 0.98304 -0.00155 0.00000 -0.02678 -0.02474 0.95830 D42 2.99939 -0.00160 0.00000 -0.02548 -0.02331 2.97608 D43 -1.16548 -0.00283 0.00000 -0.02126 -0.01823 -1.18371 D44 0.79663 -0.00031 0.00000 0.10588 0.10546 0.90209 D45 -1.19864 0.00373 0.00000 0.15506 0.15412 -1.04451 D46 2.87491 0.00168 0.00000 0.12048 0.12033 2.99524 D47 -1.31317 -0.00150 0.00000 0.08558 0.08568 -1.22749 D48 2.97475 0.00253 0.00000 0.13476 0.13435 3.10910 D49 0.76511 0.00049 0.00000 0.10017 0.10055 0.86566 D50 2.89020 -0.00015 0.00000 0.12923 0.12766 3.01786 D51 0.89494 0.00389 0.00000 0.17841 0.17632 1.07126 D52 -1.31470 0.00184 0.00000 0.14383 0.14253 -1.17218 D53 0.03840 0.00000 0.00000 -0.01127 -0.01109 0.02732 D54 2.19937 -0.00017 0.00000 -0.01394 -0.01437 2.18500 D55 -2.06328 0.00058 0.00000 -0.00358 -0.00392 -2.06720 D56 -2.11453 0.00000 0.00000 -0.00035 0.00034 -2.11419 D57 0.04644 -0.00017 0.00000 -0.00302 -0.00294 0.04350 D58 2.06697 0.00058 0.00000 0.00735 0.00751 2.07448 D59 2.13584 -0.00037 0.00000 -0.00064 -0.00011 2.13572 D60 -1.98638 -0.00054 0.00000 -0.00331 -0.00339 -1.98977 D61 0.03415 0.00021 0.00000 0.00706 0.00705 0.04120 D62 -2.01585 0.00208 0.00000 0.05216 0.05565 -1.96020 D63 1.13290 0.00226 0.00000 0.06468 0.06759 1.20049 D64 -0.01175 -0.00071 0.00000 0.01358 0.01301 0.00126 D65 3.13701 -0.00052 0.00000 0.02609 0.02495 -3.12123 D66 2.59738 -0.00084 0.00000 0.07536 0.07535 2.67273 D67 -0.53705 -0.00065 0.00000 0.08787 0.08729 -0.44976 D68 0.21463 -0.00130 0.00000 -0.18125 -0.18143 0.03320 D69 2.00383 0.00000 0.00000 -0.11778 -0.11654 1.88729 D70 -1.67685 -0.00010 0.00000 -0.18853 -0.18722 -1.86407 D71 -1.74629 -0.00110 0.00000 -0.11566 -0.11669 -1.86298 D72 0.04291 0.00020 0.00000 -0.05219 -0.05180 -0.00889 D73 2.64542 0.00010 0.00000 -0.12294 -0.12248 2.52293 D74 1.97254 -0.00059 0.00000 -0.17480 -0.17691 1.79563 D75 -2.52145 0.00071 0.00000 -0.11132 -0.11202 -2.63347 D76 0.08105 0.00061 0.00000 -0.18207 -0.18270 -0.10165 D77 -0.02636 0.00093 0.00000 0.03280 0.03381 0.00746 D78 3.10956 0.00078 0.00000 0.02289 0.02439 3.13395 D79 1.85655 -0.00031 0.00000 0.12050 0.11738 1.97394 D80 -1.32323 0.00115 0.00000 0.16516 0.16247 -1.16076 D81 -0.05984 0.00007 0.00000 0.07229 0.07363 0.01380 D82 3.04357 0.00153 0.00000 0.11695 0.11872 -3.12090 D83 -2.64781 -0.00225 0.00000 0.12383 0.12307 -2.52473 D84 0.45560 -0.00080 0.00000 0.16849 0.16816 0.62375 D85 0.05295 -0.00058 0.00000 -0.06515 -0.06587 -0.01293 D86 -3.05886 -0.00169 0.00000 -0.09954 -0.10112 3.12321 Item Value Threshold Converged? Maximum Force 0.011354 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.545012 0.001800 NO RMS Displacement 0.096820 0.001200 NO Predicted change in Energy=-4.840017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930539 1.453249 -0.371717 2 6 0 3.259704 1.154569 -0.031103 3 6 0 2.515998 3.749548 -0.026994 4 6 0 1.548086 2.806475 -0.377823 5 1 0 1.245507 0.682465 -0.754051 6 1 0 0.572176 3.123309 -0.772314 7 1 0 2.323570 4.824033 -0.175901 8 1 0 3.630004 0.119683 -0.149574 9 6 0 3.539837 3.421917 1.007261 10 1 0 4.449453 4.060850 0.848108 11 1 0 3.120732 3.705070 2.012186 12 6 0 3.943856 1.962074 1.021121 13 1 0 5.057315 1.873916 0.914901 14 1 0 3.684895 1.510807 2.019305 15 6 0 3.794269 3.412938 -1.702597 16 6 0 2.852141 3.532433 -2.840112 17 6 0 4.196026 2.058457 -1.662163 18 8 0 2.692653 2.285839 -3.462074 19 8 0 2.224936 4.454022 -3.339210 20 6 0 3.483602 1.353515 -2.772815 21 1 0 5.207769 1.769480 -1.376350 22 8 0 3.444323 0.202743 -3.176922 23 1 0 4.373589 4.284651 -1.385435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404247 0.000000 3 C 2.394700 2.699450 0.000000 4 C 1.406246 2.403882 1.396181 0.000000 5 H 1.099797 2.191466 3.398493 2.178192 0.000000 6 H 2.189687 3.412937 2.173965 1.099276 2.532080 7 H 3.399265 3.789760 1.101690 2.170872 4.318455 8 H 2.171618 1.105506 3.798941 3.406660 2.523477 9 C 2.892590 2.509491 1.491734 2.502858 3.983813 10 H 3.825243 3.261132 2.144985 3.390323 4.923988 11 H 3.488589 3.270994 2.127425 2.998805 4.506071 12 C 2.500470 1.492416 2.516424 2.899961 3.474150 13 H 3.407209 2.154945 3.295975 3.854282 4.328375 14 H 2.966154 2.124116 3.250480 3.462792 3.785270 15 C 3.014152 2.860049 2.134228 2.677343 3.853752 16 C 3.356386 3.702820 2.841436 2.879313 3.880108 17 C 2.676558 2.086640 2.890685 3.036552 3.379879 18 O 3.290035 3.656895 3.738105 3.330721 3.463875 19 O 4.230523 4.785468 3.398790 3.455771 4.676213 20 C 2.861332 2.758023 3.770512 3.404894 3.087844 21 H 3.442314 2.445968 3.603756 3.932645 4.155523 22 O 3.424103 3.291843 4.833596 4.267328 3.306846 23 H 3.874656 3.587809 2.362698 3.344213 4.812410 6 7 8 9 10 6 H 0.000000 7 H 2.513076 0.000000 8 H 4.331268 4.882455 0.000000 9 C 3.473193 2.201161 3.500164 0.000000 10 H 4.305581 2.480005 4.147247 1.122927 0.000000 11 H 3.819296 2.583655 4.217530 1.125033 1.801987 12 C 3.991629 3.499857 2.205319 1.514783 2.165738 13 H 4.952186 4.167301 2.499531 2.169695 2.270823 14 H 4.481330 4.201143 2.577261 2.167399 2.908430 15 C 3.366184 2.546555 3.644776 2.721791 2.712039 16 C 3.105063 3.007596 4.414853 3.909913 4.053837 17 C 3.880468 3.655609 2.523322 3.068457 3.221065 18 O 3.525988 4.168643 4.067372 4.688641 4.981434 19 O 3.330371 3.186402 5.561878 4.656824 4.757803 20 C 3.951023 4.487107 2.902614 4.309342 4.623160 21 H 4.866871 4.369207 2.591554 3.345765 3.282321 22 O 4.749850 5.623035 3.034174 5.280113 5.665345 23 H 4.021863 2.440591 4.407633 2.676648 2.246009 11 12 13 14 15 11 H 0.000000 12 C 2.167436 0.000000 13 H 2.882276 1.121983 0.000000 14 H 2.265639 1.125643 1.798636 0.000000 15 C 3.786636 3.089665 3.288643 4.181223 0.000000 16 C 4.862792 4.308943 4.659784 5.328638 1.481831 17 C 4.167545 2.696830 2.723441 3.756911 1.413387 18 O 5.671420 4.665767 4.991915 5.624122 2.362132 19 O 5.477300 5.308199 5.725100 6.285513 2.495027 20 C 5.343943 3.869901 4.043098 4.798925 2.341602 21 H 4.425428 2.717064 2.298559 3.730487 2.192116 22 O 6.268799 4.579120 4.705058 5.363738 3.549851 23 H 3.667342 3.372025 3.401569 4.445308 1.093658 16 17 18 19 20 16 C 0.000000 17 C 2.316505 0.000000 18 O 1.402238 2.356166 0.000000 19 O 1.221397 3.526530 2.221457 0.000000 20 C 2.269571 1.496008 1.403533 3.393845 0.000000 21 H 3.286272 1.090330 3.307973 4.467312 2.257409 22 O 3.398669 2.510623 2.232847 4.425676 1.220295 23 H 2.235335 2.250344 3.336650 2.909061 3.362805 21 22 23 21 H 0.000000 22 O 2.967569 0.000000 23 H 2.649910 4.553562 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 6 0 -0.809141 0.676452 1.440580 2 6 0 -1.241921 1.344342 0.283630 3 6 0 -1.323186 -1.353881 0.279508 4 6 0 -0.843754 -0.729345 1.432513 5 1 0 -0.330920 1.213837 2.272491 6 1 0 -0.387501 -1.317420 2.241468 7 1 0 -1.216496 -2.443084 0.153120 8 1 0 -1.099334 2.437702 0.203764 9 6 0 -2.419484 -0.723936 -0.512056 10 1 0 -2.370348 -1.087321 -1.573424 11 1 0 -3.400047 -1.084407 -0.094618 12 6 0 -2.388674 0.790431 -0.494473 13 1 0 -2.370216 1.183328 -1.545253 14 1 0 -3.336530 1.179368 -0.028244 15 6 0 0.256704 -0.720888 -1.008201 16 6 0 1.460128 -1.131163 -0.247104 17 6 0 0.255627 0.692481 -1.015021 18 8 0 2.158826 0.003007 0.190789 19 8 0 1.959383 -2.205096 0.051596 20 6 0 1.457382 1.138404 -0.243671 21 1 0 -0.096922 1.260765 -1.876173 22 8 0 1.924235 2.220387 0.073318 23 1 0 -0.153322 -1.386535 -1.772977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669397 0.8644542 0.6551427 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 469.4715890670 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999062 0.038971 0.000915 -0.018831 Ang= 4.96 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) = -0.513369771157E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 6 -0.011044758 0.022096407 0.000542374 2 6 0.009030635 0.001514133 -0.009125262 3 6 0.011428864 0.003553397 -0.007382225 4 6 0.001273508 -0.026153887 0.001126786 5 1 0.001448642 -0.000214489 -0.000166518 6 1 -0.000064392 -0.001145126 -0.000338163 7 1 -0.001413382 0.000712919 -0.000529445 8 1 -0.000519664 0.001233356 -0.001114994 9 6 0.000003403 0.004525774 0.000066025 10 1 0.000126398 0.000955512 0.000541437 11 1 -0.000464065 0.000113853 0.000168349 12 6 -0.000037107 -0.003993745 0.001183266 13 1 0.000369262 -0.000617482 -0.000610157 14 1 -0.000225615 -0.000055948 0.000319631 15 6 -0.011876682 0.012325070 0.010139338 16 6 -0.004065934 0.009926738 -0.003819393 17 6 -0.001065685 -0.014999881 0.009281493 18 8 -0.002788803 -0.004464503 -0.003207774 19 8 -0.001069777 0.002190493 -0.000177012 20 6 0.005047541 -0.000035364 0.003128633 21 1 0.001857170 -0.005709095 0.002102312 22 8 0.000619603 -0.000277231 -0.000090446 23 1 0.003430840 -0.001480900 -0.002038255 ------------------------------------------------------------------- Cartesian Forces: Max 0.026153887 RMS 0.006241621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018980968 RMS 0.002747887 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 --- -0.11612 -0.00303 0.00117 0.00434 0.00445 Eigenvalues --- 0.00530 0.00958 0.01149 0.01513 0.01692 Eigenvalues --- 0.01975 0.02240 0.02495 0.02872 0.03092 Eigenvalues --- 0.03157 0.03400 0.03517 0.03600 0.03665 Eigenvalues --- 0.03798 0.03878 0.04103 0.04300 0.04373 Eigenvalues --- 0.04852 0.05817 0.06183 0.06566 0.07191 Eigenvalues --- 0.07309 0.08952 0.09672 0.09944 0.11459 Eigenvalues --- 0.12961 0.13283 0.15129 0.17024 0.19184 Eigenvalues --- 0.23436 0.24894 0.26887 0.28312 0.31369 Eigenvalues --- 0.31775 0.32192 0.32252 0.32352 0.32444 Eigenvalues --- 0.32590 0.33763 0.34184 0.35739 0.36492 Eigenvalues --- 0.37133 0.39532 0.40856 0.46184 0.47409 Eigenvalues --- 0.54798 1.29119 1.37084 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.63775 0.45916 -0.31237 0.17008 -0.15052 R1 D84 D74 D70 D83 1 -0.14136 -0.11541 -0.10930 0.10792 -0.10222 RFO step: Lambda0=3.511184961D-03 Lambda=-6.51692898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.08674098 RMS(Int)= 0.00358207 Iteration 2 RMS(Cart)= 0.00477093 RMS(Int)= 0.00089259 Iteration 3 RMS(Cart)= 0.00001372 RMS(Int)= 0.00089250 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65364 0.00459 0.00000 0.02430 0.02437 2.67801 R2 2.65742 -0.01898 0.00000 -0.07260 -0.07204 2.58538 R3 2.07832 -0.00069 0.00000 0.00150 0.00150 2.07981 R4 2.08910 -0.00121 0.00000 -0.00943 -0.00943 2.07967 R5 2.82026 -0.00003 0.00000 -0.00196 -0.00202 2.81824 R6 3.94318 -0.01161 0.00000 0.01805 0.01696 3.96014 R7 2.63840 0.00892 0.00000 0.03155 0.03201 2.67041 R8 2.08189 0.00101 0.00000 -0.00571 -0.00571 2.07618 R9 2.81897 0.00044 0.00000 -0.00357 -0.00298 2.81599 R10 4.03311 -0.00876 0.00000 0.13916 0.13949 4.17259 R11 2.07733 -0.00015 0.00000 0.00320 0.00320 2.08053 R12 2.12202 0.00057 0.00000 0.00053 0.00053 2.12255 R13 2.12600 0.00035 0.00000 0.00149 0.00149 2.12750 R14 2.86252 0.00403 0.00000 0.02086 0.02148 2.88401 R15 2.12024 0.00047 0.00000 0.00101 0.00101 2.12125 R16 2.12716 0.00036 0.00000 0.00024 0.00024 2.12740 R17 2.80025 0.00656 0.00000 0.00876 0.00875 2.80900 R18 2.67091 0.01363 0.00000 -0.01628 -0.01765 2.65326 R19 2.06671 0.00005 0.00000 -0.00823 -0.00823 2.05848 R20 2.64985 0.00684 0.00000 0.01339 0.01358 2.66343 R21 2.30811 0.00227 0.00000 -0.00162 -0.00162 2.30649 R22 2.82705 -0.00253 0.00000 0.00927 0.00917 2.83621 R23 2.06043 0.00379 0.00000 0.00209 0.00209 2.06251 R24 2.65229 0.00541 0.00000 0.00802 0.00810 2.66040 R25 2.30602 0.00027 0.00000 0.00192 0.00192 2.30794 A1 2.05235 0.00283 0.00000 0.01986 0.01945 2.07180 A2 2.12330 -0.00257 0.00000 -0.05507 -0.05481 2.06850 A3 2.09845 -0.00029 0.00000 0.03460 0.03473 2.13318 A4 2.08308 0.00046 0.00000 0.02026 0.01987 2.10294 A5 2.08270 -0.00104 0.00000 -0.02301 -0.02275 2.05995 A6 1.71428 0.00055 0.00000 -0.04034 -0.04037 1.67392 A7 2.01364 0.00039 0.00000 0.00582 0.00618 2.01982 A8 1.74308 -0.00114 0.00000 -0.01667 -0.01560 1.72749 A9 1.68206 0.00096 0.00000 0.05173 0.05047 1.73253 A10 2.09871 0.00137 0.00000 -0.00729 -0.00738 2.09133 A11 2.09633 -0.00167 0.00000 -0.03103 -0.03149 2.06484 A12 1.68243 -0.00007 0.00000 -0.03886 -0.03981 1.64262 A13 2.01285 -0.00001 0.00000 0.05226 0.05235 2.06520 A14 1.72371 -0.00073 0.00000 0.00727 0.00757 1.73128 A15 1.66958 0.00153 0.00000 -0.00142 -0.00273 1.66685 A16 2.04920 0.00175 0.00000 0.02779 0.02778 2.07699 A17 2.11807 -0.00205 0.00000 -0.00971 -0.00971 2.10835 A18 2.10708 0.00026 0.00000 -0.01805 -0.01808 2.08900 A19 1.90999 0.00030 0.00000 0.01164 0.01140 1.92139 A20 1.88425 0.00033 0.00000 -0.00744 -0.00719 1.87706 A21 1.98348 -0.00158 0.00000 0.00354 0.00352 1.98700 A22 1.85997 -0.00041 0.00000 -0.00427 -0.00426 1.85571 A23 1.91091 0.00144 0.00000 -0.00337 -0.00358 1.90733 A24 1.91107 -0.00004 0.00000 -0.00064 -0.00048 1.91059 A25 1.97439 -0.00082 0.00000 0.01519 0.01455 1.98894 A26 1.92375 -0.00021 0.00000 -0.00785 -0.00740 1.91636 A27 1.87847 0.00020 0.00000 -0.00472 -0.00478 1.87369 A28 1.91723 0.00099 0.00000 -0.00146 -0.00178 1.91545 A29 1.91040 -0.00012 0.00000 -0.00630 -0.00554 1.90486 A30 1.85538 -0.00001 0.00000 0.00442 0.00430 1.85968 A31 1.78152 0.00080 0.00000 -0.06906 -0.06737 1.71415 A32 1.87437 -0.00240 0.00000 0.02287 0.02074 1.89511 A33 1.53466 0.00184 0.00000 0.00104 0.00283 1.53748 A34 1.85455 0.00128 0.00000 0.04147 0.04174 1.89629 A35 2.08877 -0.00094 0.00000 0.02595 0.02555 2.11433 A36 2.22053 -0.00058 0.00000 -0.04790 -0.04819 2.17234 A37 1.91890 -0.00386 0.00000 -0.02923 -0.02986 1.88903 A38 2.34761 0.00095 0.00000 0.00808 0.00837 2.35598 A39 2.01654 0.00291 0.00000 0.02132 0.02162 2.03816 A40 1.88592 -0.00009 0.00000 -0.01183 -0.01468 1.87124 A41 1.73403 0.00093 0.00000 0.06021 0.06227 1.79630 A42 1.66762 -0.00119 0.00000 -0.08078 -0.07745 1.59016 A43 1.87022 -0.00194 0.00000 -0.03006 -0.02991 1.84031 A44 2.12381 0.00332 0.00000 0.11257 0.11275 2.23656 A45 2.10786 -0.00117 0.00000 -0.06128 -0.06118 2.04668 A46 1.88454 0.00191 0.00000 0.00144 0.00084 1.88537 A47 1.89647 0.00262 0.00000 0.01686 0.01610 1.91257 A48 2.35400 -0.00178 0.00000 -0.02298 -0.02261 2.33138 A49 2.03271 -0.00084 0.00000 0.00615 0.00652 2.03923 D1 -2.99691 0.00043 0.00000 0.00059 0.00097 -2.99594 D2 0.63988 0.00075 0.00000 -0.00786 -0.00797 0.63190 D3 -1.14234 -0.00043 0.00000 -0.03819 -0.03735 -1.17970 D4 0.00053 0.00024 0.00000 -0.00104 -0.00079 -0.00025 D5 -2.64587 0.00055 0.00000 -0.00949 -0.00973 -2.65560 D6 1.85510 -0.00063 0.00000 -0.03983 -0.03911 1.81599 D7 -0.01446 0.00027 0.00000 -0.02556 -0.02529 -0.03975 D8 2.98566 0.00003 0.00000 -0.02676 -0.02679 2.95887 D9 -3.01405 0.00066 0.00000 -0.01622 -0.01570 -3.02976 D10 -0.01393 0.00042 0.00000 -0.01742 -0.01720 -0.03113 D11 -0.62109 0.00010 0.00000 0.05175 0.05157 -0.56952 D12 -2.77518 -0.00044 0.00000 0.04859 0.04900 -2.72619 D13 1.49160 -0.00043 0.00000 0.05012 0.05042 1.54202 D14 2.99673 0.00037 0.00000 0.03922 0.03876 3.03549 D15 0.84263 -0.00017 0.00000 0.03606 0.03619 0.87882 D16 -1.17377 -0.00016 0.00000 0.03760 0.03761 -1.13616 D17 1.17954 0.00107 0.00000 0.02996 0.02821 1.20775 D18 -0.97456 0.00052 0.00000 0.02680 0.02564 -0.94892 D19 -2.99096 0.00054 0.00000 0.02834 0.02706 -2.96391 D20 0.98001 -0.00244 0.00000 0.09535 0.09394 1.07395 D21 -0.96777 -0.00067 0.00000 0.10687 0.10580 -0.86197 D22 -3.10538 0.00065 0.00000 0.17795 0.17815 -2.92723 D23 3.10686 -0.00211 0.00000 0.10015 0.09976 -3.07657 D24 1.15908 -0.00034 0.00000 0.11167 0.11162 1.27069 D25 -0.97853 0.00098 0.00000 0.18274 0.18396 -0.79457 D26 -1.13080 -0.00171 0.00000 0.11570 0.11552 -1.01528 D27 -3.07858 0.00006 0.00000 0.12722 0.12738 -2.95120 D28 1.06700 0.00138 0.00000 0.19829 0.19973 1.26672 D29 2.96335 -0.00008 0.00000 -0.03151 -0.03152 2.93183 D30 -0.03771 0.00035 0.00000 -0.03100 -0.03070 -0.06841 D31 -0.60421 -0.00092 0.00000 0.01841 0.01805 -0.58615 D32 2.67792 -0.00048 0.00000 0.01892 0.01887 2.69679 D33 1.14730 0.00047 0.00000 -0.01379 -0.01415 1.13315 D34 -1.85376 0.00090 0.00000 -0.01328 -0.01333 -1.86709 D35 2.71709 0.00035 0.00000 0.02227 0.02191 2.73900 D36 -1.54832 0.00020 0.00000 0.01929 0.01890 -1.52942 D37 0.57508 -0.00064 0.00000 0.01546 0.01544 0.59052 D38 -0.83047 -0.00009 0.00000 0.05710 0.05718 -0.77329 D39 1.18730 -0.00024 0.00000 0.05412 0.05417 1.24148 D40 -2.97248 -0.00108 0.00000 0.05030 0.05072 -2.92176 D41 0.95830 -0.00014 0.00000 0.07535 0.07572 1.03402 D42 2.97608 -0.00029 0.00000 0.07237 0.07271 3.04879 D43 -1.18371 -0.00113 0.00000 0.06855 0.06925 -1.11446 D44 0.90209 0.00294 0.00000 0.13700 0.13644 1.03853 D45 -1.04451 0.00204 0.00000 0.11214 0.11228 -0.93223 D46 2.99524 0.00246 0.00000 0.15823 0.15860 -3.12935 D47 -1.22749 0.00170 0.00000 0.15269 0.15215 -1.07534 D48 3.10910 0.00080 0.00000 0.12782 0.12799 -3.04610 D49 0.86566 0.00122 0.00000 0.17392 0.17430 1.03996 D50 3.01786 0.00151 0.00000 0.09784 0.09731 3.11517 D51 1.07126 0.00060 0.00000 0.07298 0.07315 1.14441 D52 -1.17218 0.00103 0.00000 0.11907 0.11947 -1.05271 D53 0.02732 0.00010 0.00000 -0.05060 -0.05105 -0.02373 D54 2.18500 -0.00002 0.00000 -0.05102 -0.05158 2.13342 D55 -2.06720 0.00046 0.00000 -0.05016 -0.05060 -2.11781 D56 -2.11419 -0.00027 0.00000 -0.06566 -0.06567 -2.17986 D57 0.04350 -0.00038 0.00000 -0.06609 -0.06621 -0.02271 D58 2.07448 0.00010 0.00000 -0.06522 -0.06523 2.00925 D59 2.13572 -0.00057 0.00000 -0.05822 -0.05825 2.07748 D60 -1.98977 -0.00069 0.00000 -0.05865 -0.05878 -2.04855 D61 0.04120 -0.00021 0.00000 -0.05778 -0.05780 -0.01660 D62 -1.96020 0.00142 0.00000 0.03082 0.03380 -1.92641 D63 1.20049 0.00132 0.00000 0.01823 0.02042 1.22091 D64 0.00126 -0.00044 0.00000 0.04267 0.04215 0.04342 D65 -3.12123 -0.00054 0.00000 0.03008 0.02878 -3.09245 D66 2.67273 -0.00098 0.00000 0.06350 0.06533 2.73807 D67 -0.44976 -0.00107 0.00000 0.05091 0.05196 -0.39780 D68 0.03320 0.00081 0.00000 -0.11379 -0.11402 -0.08082 D69 1.88729 0.00099 0.00000 -0.06352 -0.06267 1.82463 D70 -1.86407 0.00059 0.00000 -0.06213 -0.06002 -1.92409 D71 -1.86298 0.00036 0.00000 -0.06324 -0.06466 -1.92764 D72 -0.00889 0.00054 0.00000 -0.01297 -0.01330 -0.02220 D73 2.52293 0.00013 0.00000 -0.01158 -0.01065 2.51228 D74 1.79563 0.00101 0.00000 -0.11565 -0.11638 1.67925 D75 -2.63347 0.00118 0.00000 -0.06537 -0.06503 -2.69850 D76 -0.10165 0.00078 0.00000 -0.06399 -0.06238 -0.16402 D77 0.00746 0.00013 0.00000 -0.05572 -0.05391 -0.04646 D78 3.13395 0.00020 0.00000 -0.04580 -0.04335 3.09060 D79 1.97394 -0.00080 0.00000 -0.01820 -0.02118 1.95276 D80 -1.16076 -0.00009 0.00000 -0.02339 -0.02596 -1.18672 D81 0.01380 -0.00047 0.00000 -0.02030 -0.01988 -0.00608 D82 -3.12090 0.00023 0.00000 -0.02549 -0.02465 3.13763 D83 -2.52473 -0.00197 0.00000 -0.09465 -0.09384 -2.61857 D84 0.62375 -0.00126 0.00000 -0.09984 -0.09862 0.52514 D85 -0.01293 0.00015 0.00000 0.04657 0.04617 0.03325 D86 3.12321 -0.00042 0.00000 0.05053 0.04991 -3.11007 Item Value Threshold Converged? Maximum Force 0.018981 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.437928 0.001800 NO RMS Displacement 0.086483 0.001200 NO Predicted change in Energy=-3.268409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977175 1.442797 -0.353400 2 6 0 3.317944 1.158118 0.006592 3 6 0 2.485994 3.762580 -0.032294 4 6 0 1.571158 2.748611 -0.395397 5 1 0 1.345967 0.619850 -0.721682 6 1 0 0.598169 3.022687 -0.831636 7 1 0 2.249481 4.813999 -0.245955 8 1 0 3.714665 0.135393 -0.081599 9 6 0 3.484786 3.464814 1.032747 10 1 0 4.371501 4.146800 0.931619 11 1 0 3.008400 3.709874 2.022937 12 6 0 3.962374 2.015351 1.042919 13 1 0 5.078022 1.982773 0.923278 14 1 0 3.733931 1.558473 2.046133 15 6 0 3.849872 3.357549 -1.720855 16 6 0 2.892114 3.602568 -2.830912 17 6 0 4.184015 1.993895 -1.708928 18 8 0 2.608674 2.368197 -3.449354 19 8 0 2.339477 4.588342 -3.291960 20 6 0 3.387220 1.377457 -2.821450 21 1 0 5.146594 1.537738 -1.471030 22 8 0 3.291083 0.241194 -3.258788 23 1 0 4.492363 4.152981 -1.345257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417144 0.000000 3 C 2.396538 2.734387 0.000000 4 C 1.368124 2.396356 1.413118 0.000000 5 H 1.100589 2.169979 3.413454 2.165362 0.000000 6 H 2.150911 3.402413 2.179511 1.100967 2.518912 7 H 3.383888 3.817179 1.098668 2.179056 4.316658 8 H 2.191359 1.100515 3.829954 3.394407 2.501027 9 C 2.877994 2.530153 1.490155 2.492893 3.968172 10 H 3.833497 3.301193 2.152182 3.399680 4.932204 11 H 3.442389 3.266944 2.121240 2.972883 4.454758 12 C 2.493700 1.491346 2.527566 2.885193 3.450627 13 H 3.396577 2.149010 3.286250 3.824070 4.300196 14 H 2.976127 2.119683 3.276475 3.472043 3.774147 15 C 3.007191 2.846842 2.208042 2.705584 3.842250 16 C 3.411714 3.769363 2.832455 2.899294 3.966867 17 C 2.647888 2.095617 2.970290 3.020262 3.304115 18 O 3.292429 3.729734 3.692649 3.247739 3.477261 19 O 4.319821 4.858423 3.365824 3.516391 4.831389 20 C 2.843197 2.837380 3.778942 3.326241 3.024848 21 H 3.362042 2.381478 3.754819 3.925168 3.981056 22 O 3.407563 3.391781 4.843407 4.176636 3.219280 23 H 3.828191 3.489407 2.429362 3.377563 4.771967 6 7 8 9 10 6 H 0.000000 7 H 2.505723 0.000000 8 H 4.314113 4.905419 0.000000 9 C 3.464672 2.231895 3.518474 0.000000 10 H 4.314015 2.516903 4.189204 1.123207 0.000000 11 H 3.798687 2.634942 4.207707 1.125822 1.799979 12 C 3.980773 3.525284 2.204573 1.526151 2.173211 13 H 4.922421 4.169363 2.506259 2.178722 2.276456 14 H 4.500942 4.249201 2.559838 2.173284 2.889303 15 C 3.387685 2.618745 3.617697 2.779769 2.816137 16 C 3.097668 2.926182 4.500736 3.911278 4.079389 17 C 3.832277 3.719637 2.514462 3.188935 3.412131 18 O 3.364957 4.046323 4.189321 4.696741 5.046178 19 O 3.396560 3.055677 5.659180 4.612714 4.707727 20 C 3.800651 4.442684 3.026008 4.384223 4.766927 21 H 4.827221 4.541800 2.438752 3.569891 3.630522 22 O 4.569415 5.574284 3.207047 5.370896 5.829286 23 H 4.087311 2.583781 4.282834 2.672767 2.280090 11 12 13 14 15 11 H 0.000000 12 C 2.177593 0.000000 13 H 2.911265 1.122518 0.000000 14 H 2.270564 1.125771 1.802058 0.000000 15 C 3.853334 3.074508 3.223321 4.176160 0.000000 16 C 4.856428 4.321028 4.636365 5.354675 1.486460 17 C 4.272409 2.760842 2.779907 3.806922 1.404046 18 O 5.648527 4.705053 5.036482 5.667648 2.346721 19 O 5.428378 5.295777 5.661877 6.294429 2.502902 20 C 5.389968 3.958669 4.153096 4.883271 2.312168 21 H 4.636578 2.819651 2.436282 3.790314 2.248468 22 O 6.325210 4.701378 4.869901 5.483933 3.519823 23 H 3.707185 3.248652 3.193596 4.336844 1.089303 16 17 18 19 20 16 C 0.000000 17 C 2.348550 0.000000 18 O 1.409426 2.377159 0.000000 19 O 1.220542 3.555203 2.241938 0.000000 20 C 2.279548 1.500860 1.407822 3.410122 0.000000 21 H 3.345965 1.091436 3.323321 4.527899 2.223672 22 O 3.411904 2.504267 2.241905 4.450208 1.221311 23 H 2.251871 2.211106 3.340803 2.934980 3.332270 21 22 23 21 H 0.000000 22 O 2.884446 0.000000 23 H 2.698765 4.517384 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 6 0 -0.833466 0.779479 1.368211 2 6 0 -1.298784 1.376811 0.170309 3 6 0 -1.304187 -1.349934 0.374522 4 6 0 -0.814783 -0.585591 1.457649 5 1 0 -0.373018 1.423996 2.132333 6 1 0 -0.306069 -1.088806 2.294377 7 1 0 -1.118308 -2.432258 0.341416 8 1 0 -1.200000 2.461419 0.012193 9 6 0 -2.439753 -0.802873 -0.420322 10 1 0 -2.449637 -1.261924 -1.445392 11 1 0 -3.393413 -1.128697 0.081520 12 6 0 -2.426641 0.717769 -0.549215 13 1 0 -2.406070 1.006302 -1.633822 14 1 0 -3.383501 1.132422 -0.125135 15 6 0 0.272086 -0.678454 -1.018290 16 6 0 1.451166 -1.165742 -0.255477 17 6 0 0.292395 0.725413 -1.027791 18 8 0 2.148091 -0.046162 0.241834 19 8 0 1.914490 -2.263649 0.008444 20 6 0 1.498743 1.113084 -0.223416 21 1 0 -0.009757 1.398562 -1.832033 22 8 0 1.994233 2.185139 0.087693 23 1 0 -0.195398 -1.293422 -1.786309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632080 0.8555295 0.6465837 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 468.3866472364 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014575 -0.000103 0.002571 Ang= 1.70 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) = -0.487932065975E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 6 0.015465996 -0.025506057 0.004475225 2 6 -0.007269728 0.009641935 -0.008368264 3 6 0.001161830 -0.018346244 -0.011106311 4 6 -0.002189797 0.027741419 0.003421304 5 1 -0.001586775 0.000971471 -0.001243621 6 1 -0.000443566 0.000438077 -0.000174901 7 1 0.001130588 0.000825873 0.000470049 8 1 -0.001123478 -0.001012217 -0.001122207 9 6 0.001627425 0.001127256 -0.002229161 10 1 -0.000491008 0.000423700 -0.000291129 11 1 -0.000127928 -0.000625406 0.000031689 12 6 0.000745952 0.001784216 -0.001020739 13 1 -0.000002872 0.000208499 -0.000376240 14 1 -0.000020632 0.000435140 0.000147703 15 6 -0.004428600 0.020459406 0.011973857 16 6 0.003421773 -0.003788863 0.004319217 17 6 -0.009298118 -0.017252477 -0.000193038 18 8 0.000984620 -0.002020547 -0.002200032 19 8 -0.000475438 -0.001000450 -0.000169706 20 6 -0.000463028 -0.003027035 0.002281385 21 1 0.003016590 0.002667747 0.003012037 22 8 -0.000834135 0.002486722 -0.000978661 23 1 0.001200327 0.003367836 -0.000658455 ------------------------------------------------------------------- Cartesian Forces: Max 0.027741419 RMS 0.007103419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018965048 RMS 0.002710703 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 --- -0.11299 -0.00581 0.00142 0.00424 0.00452 Eigenvalues --- 0.00544 0.00979 0.01158 0.01528 0.01674 Eigenvalues --- 0.02003 0.02293 0.02599 0.02887 0.03085 Eigenvalues --- 0.03340 0.03446 0.03539 0.03598 0.03704 Eigenvalues --- 0.03811 0.03910 0.04233 0.04335 0.04447 Eigenvalues --- 0.04876 0.05818 0.06405 0.06542 0.07189 Eigenvalues --- 0.07310 0.08965 0.09655 0.09982 0.11434 Eigenvalues --- 0.12983 0.13332 0.15236 0.17060 0.19248 Eigenvalues --- 0.23998 0.25611 0.26965 0.28324 0.31427 Eigenvalues --- 0.31782 0.32239 0.32283 0.32363 0.32522 Eigenvalues --- 0.32859 0.33755 0.34328 0.35751 0.36492 Eigenvalues --- 0.37137 0.39647 0.40885 0.46277 0.47397 Eigenvalues --- 0.54804 1.29128 1.37079 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.63163 0.45327 -0.31002 0.19099 -0.16204 R1 D70 A33 D84 D74 1 -0.14875 0.12399 -0.10854 -0.10406 -0.10178 RFO step: Lambda0=6.162840091D-04 Lambda=-9.03389648D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.08421086 RMS(Int)= 0.00332249 Iteration 2 RMS(Cart)= 0.00479197 RMS(Int)= 0.00110130 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00110127 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67801 -0.00991 0.00000 -0.06080 -0.06077 2.61724 R2 2.58538 0.01897 0.00000 0.12413 0.12389 2.70926 R3 2.07981 0.00060 0.00000 -0.00232 -0.00232 2.07749 R4 2.07967 0.00063 0.00000 0.00554 0.00554 2.08521 R5 2.81824 0.00082 0.00000 -0.00050 -0.00060 2.81763 R6 3.96014 -0.00888 0.00000 -0.01465 -0.01394 3.94620 R7 2.67041 -0.01001 0.00000 -0.05925 -0.05951 2.61090 R8 2.07618 0.00046 0.00000 0.00857 0.00857 2.08476 R9 2.81599 -0.00250 0.00000 -0.01435 -0.01404 2.80194 R10 4.17259 -0.01105 0.00000 -0.01900 -0.01981 4.15278 R11 2.08053 0.00057 0.00000 -0.00095 -0.00095 2.07957 R12 2.12255 -0.00010 0.00000 -0.00274 -0.00274 2.11982 R13 2.12750 -0.00005 0.00000 0.00160 0.00160 2.12909 R14 2.88401 -0.00155 0.00000 -0.02361 -0.02324 2.86077 R15 2.12125 0.00003 0.00000 0.00082 0.00082 2.12207 R16 2.12740 -0.00004 0.00000 -0.00070 -0.00070 2.12670 R17 2.80900 -0.00386 0.00000 -0.01807 -0.01772 2.79128 R18 2.65326 0.01108 0.00000 0.01686 0.01685 2.67011 R19 2.05848 0.00294 0.00000 0.00653 0.00653 2.06501 R20 2.66343 0.00225 0.00000 0.01138 0.01165 2.67507 R21 2.30649 -0.00053 0.00000 0.00130 0.00130 2.30779 R22 2.83621 -0.00069 0.00000 -0.01875 -0.01914 2.81707 R23 2.06251 0.00220 0.00000 0.00376 0.00376 2.06627 R24 2.66040 -0.00150 0.00000 0.00086 0.00072 2.66111 R25 2.30794 -0.00190 0.00000 0.00014 0.00014 2.30809 A1 2.07180 -0.00281 0.00000 -0.03326 -0.03431 2.03749 A2 2.06850 0.00345 0.00000 0.08505 0.08489 2.15339 A3 2.13318 -0.00068 0.00000 -0.05668 -0.05619 2.07699 A4 2.10294 -0.00183 0.00000 -0.01328 -0.01368 2.08926 A5 2.05995 0.00120 0.00000 0.04919 0.05007 2.11002 A6 1.67392 0.00329 0.00000 0.03351 0.03383 1.70775 A7 2.01982 0.00084 0.00000 -0.02463 -0.02506 1.99477 A8 1.72749 -0.00006 0.00000 -0.00156 -0.00151 1.72597 A9 1.73253 -0.00385 0.00000 -0.05708 -0.05872 1.67381 A10 2.09133 -0.00127 0.00000 -0.00793 -0.00758 2.08376 A11 2.06484 0.00182 0.00000 0.04294 0.04413 2.10897 A12 1.64262 0.00413 0.00000 0.08934 0.09023 1.73285 A13 2.06520 -0.00067 0.00000 -0.03143 -0.03307 2.03213 A14 1.73128 -0.00073 0.00000 -0.02622 -0.02647 1.70482 A15 1.66685 -0.00303 0.00000 -0.07132 -0.07485 1.59200 A16 2.07699 -0.00095 0.00000 -0.02683 -0.02800 2.04898 A17 2.10835 0.00077 0.00000 -0.00979 -0.00949 2.09886 A18 2.08900 0.00014 0.00000 0.03319 0.03372 2.12272 A19 1.92139 -0.00074 0.00000 0.01081 0.01209 1.93349 A20 1.87706 0.00038 0.00000 0.00497 0.00449 1.88155 A21 1.98700 0.00011 0.00000 -0.02292 -0.02441 1.96259 A22 1.85571 0.00015 0.00000 -0.00127 -0.00152 1.85419 A23 1.90733 0.00104 0.00000 0.01355 0.01308 1.92041 A24 1.91059 -0.00097 0.00000 -0.00411 -0.00272 1.90786 A25 1.98894 0.00096 0.00000 0.00463 0.00302 1.99196 A26 1.91636 -0.00029 0.00000 -0.01077 -0.01095 1.90541 A27 1.87369 -0.00006 0.00000 0.00730 0.00848 1.88217 A28 1.91545 -0.00021 0.00000 -0.00154 -0.00114 1.91431 A29 1.90486 -0.00072 0.00000 -0.00183 -0.00132 1.90354 A30 1.85968 0.00028 0.00000 0.00235 0.00212 1.86180 A31 1.71415 0.00157 0.00000 -0.05149 -0.04975 1.66439 A32 1.89511 -0.00106 0.00000 -0.01541 -0.01961 1.87550 A33 1.53748 0.00026 0.00000 -0.00049 0.00089 1.53837 A34 1.89629 -0.00386 0.00000 -0.01793 -0.01907 1.87721 A35 2.11433 0.00131 0.00000 0.02659 0.02565 2.13998 A36 2.17234 0.00238 0.00000 0.02344 0.02320 2.19554 A37 1.88903 0.00241 0.00000 0.00419 0.00417 1.89321 A38 2.35598 -0.00016 0.00000 0.00835 0.00824 2.36422 A39 2.03816 -0.00225 0.00000 -0.01243 -0.01255 2.02561 A40 1.87124 -0.00010 0.00000 -0.01419 -0.01856 1.85268 A41 1.79630 0.00022 0.00000 0.06383 0.06391 1.86021 A42 1.59016 0.00001 0.00000 -0.05723 -0.05946 1.53070 A43 1.84031 0.00119 0.00000 0.02253 0.02356 1.86387 A44 2.23656 -0.00234 0.00000 -0.06717 -0.06975 2.16681 A45 2.04668 0.00113 0.00000 0.05903 0.06041 2.10709 A46 1.88537 0.00127 0.00000 0.00593 0.00548 1.89085 A47 1.91257 -0.00097 0.00000 -0.01709 -0.01819 1.89438 A48 2.33138 0.00280 0.00000 0.01290 0.01328 2.34467 A49 2.03923 -0.00183 0.00000 0.00424 0.00466 2.04389 D1 -2.99594 -0.00031 0.00000 -0.01099 -0.00939 -3.00533 D2 0.63190 -0.00105 0.00000 -0.03018 -0.02956 0.60234 D3 -1.17970 0.00123 0.00000 0.00499 0.00637 -1.17332 D4 -0.00025 -0.00070 0.00000 -0.05242 -0.05295 -0.05321 D5 -2.65560 -0.00145 0.00000 -0.07161 -0.07313 -2.72872 D6 1.81599 0.00084 0.00000 -0.03644 -0.03719 1.77880 D7 -0.03975 0.00017 0.00000 -0.00706 -0.00740 -0.04715 D8 2.95887 -0.00007 0.00000 -0.03183 -0.03172 2.92715 D9 -3.02976 0.00023 0.00000 0.02349 0.02182 -3.00794 D10 -0.03113 -0.00001 0.00000 -0.00127 -0.00251 -0.03364 D11 -0.56952 -0.00035 0.00000 0.06353 0.06410 -0.50542 D12 -2.72619 -0.00054 0.00000 0.07050 0.07183 -2.65436 D13 1.54202 -0.00069 0.00000 0.06930 0.07041 1.61243 D14 3.03549 -0.00031 0.00000 0.04337 0.04324 3.07873 D15 0.87882 -0.00050 0.00000 0.05034 0.05096 0.92978 D16 -1.13616 -0.00066 0.00000 0.04914 0.04954 -1.08662 D17 1.20775 0.00160 0.00000 0.08332 0.08131 1.28905 D18 -0.94892 0.00140 0.00000 0.09028 0.08903 -0.85989 D19 -2.96391 0.00125 0.00000 0.08908 0.08761 -2.87629 D20 1.07395 0.00182 0.00000 0.13849 0.13843 1.21238 D21 -0.86197 0.00045 0.00000 0.09191 0.09199 -0.76999 D22 -2.92723 -0.00075 0.00000 0.03696 0.03771 -2.88952 D23 -3.07657 0.00074 0.00000 0.13282 0.13266 -2.94391 D24 1.27069 -0.00063 0.00000 0.08625 0.08621 1.35691 D25 -0.79457 -0.00183 0.00000 0.03129 0.03194 -0.76263 D26 -1.01528 0.00058 0.00000 0.09141 0.09196 -0.92332 D27 -2.95120 -0.00079 0.00000 0.04483 0.04551 -2.90569 D28 1.26672 -0.00199 0.00000 -0.01012 -0.00876 1.25796 D29 2.93183 0.00042 0.00000 -0.01276 -0.01319 2.91864 D30 -0.06841 0.00060 0.00000 0.01524 0.01519 -0.05323 D31 -0.58615 -0.00005 0.00000 -0.00895 -0.00979 -0.59595 D32 2.69679 0.00013 0.00000 0.01906 0.01858 2.71537 D33 1.13315 -0.00095 0.00000 -0.03449 -0.03538 1.09777 D34 -1.86709 -0.00077 0.00000 -0.00648 -0.00701 -1.87410 D35 2.73900 0.00130 0.00000 0.06969 0.06941 2.80840 D36 -1.52942 0.00131 0.00000 0.07660 0.07658 -1.45285 D37 0.59052 0.00042 0.00000 0.06024 0.06090 0.65142 D38 -0.77329 0.00069 0.00000 0.07826 0.07764 -0.69564 D39 1.24148 0.00070 0.00000 0.08518 0.08481 1.32629 D40 -2.92176 -0.00019 0.00000 0.06881 0.06914 -2.85263 D41 1.03402 -0.00206 0.00000 -0.00053 0.00161 1.03563 D42 3.04879 -0.00206 0.00000 0.00639 0.00878 3.05757 D43 -1.11446 -0.00294 0.00000 -0.00997 -0.00690 -1.12135 D44 1.03853 -0.00324 0.00000 0.07698 0.07825 1.11678 D45 -0.93223 0.00064 0.00000 0.12317 0.12371 -0.80852 D46 -3.12935 -0.00180 0.00000 0.10131 0.10246 -3.02689 D47 -1.07534 -0.00275 0.00000 0.06913 0.07000 -1.00535 D48 -3.04610 0.00113 0.00000 0.11533 0.11546 -2.93064 D49 1.03996 -0.00132 0.00000 0.09346 0.09420 1.13417 D50 3.11517 -0.00118 0.00000 0.12424 0.12272 -3.04530 D51 1.14441 0.00270 0.00000 0.17043 0.16818 1.31259 D52 -1.05271 0.00025 0.00000 0.14857 0.14693 -0.90578 D53 -0.02373 -0.00017 0.00000 -0.08027 -0.07896 -0.10270 D54 2.13342 -0.00001 0.00000 -0.09223 -0.09202 2.04141 D55 -2.11781 -0.00021 0.00000 -0.09133 -0.09086 -2.20867 D56 -2.17986 -0.00007 0.00000 -0.08837 -0.08709 -2.26695 D57 -0.02271 0.00008 0.00000 -0.10033 -0.10014 -0.12285 D58 2.00925 -0.00011 0.00000 -0.09943 -0.09898 1.91026 D59 2.07748 -0.00030 0.00000 -0.09218 -0.09113 1.98635 D60 -2.04855 -0.00014 0.00000 -0.10415 -0.10418 -2.15273 D61 -0.01660 -0.00034 0.00000 -0.10324 -0.10303 -0.11963 D62 -1.92641 0.00110 0.00000 0.07251 0.07373 -1.85268 D63 1.22091 0.00100 0.00000 0.04702 0.04794 1.26885 D64 0.04342 -0.00054 0.00000 0.02825 0.02774 0.07116 D65 -3.09245 -0.00065 0.00000 0.00276 0.00195 -3.09050 D66 2.73807 -0.00039 0.00000 0.09998 0.10024 2.83830 D67 -0.39780 -0.00049 0.00000 0.07449 0.07445 -0.32335 D68 -0.08082 -0.00096 0.00000 -0.14388 -0.14114 -0.22196 D69 1.82463 -0.00026 0.00000 -0.06846 -0.06673 1.75790 D70 -1.92409 0.00038 0.00000 -0.01564 -0.01520 -1.93929 D71 -1.92764 -0.00057 0.00000 -0.07006 -0.06878 -1.99642 D72 -0.02220 0.00013 0.00000 0.00536 0.00563 -0.01657 D73 2.51228 0.00077 0.00000 0.05818 0.05715 2.56943 D74 1.67925 -0.00031 0.00000 -0.14518 -0.14445 1.53479 D75 -2.69850 0.00040 0.00000 -0.06977 -0.07004 -2.76854 D76 -0.16402 0.00104 0.00000 -0.01694 -0.01852 -0.18254 D77 -0.04646 0.00056 0.00000 -0.05258 -0.05245 -0.09890 D78 3.09060 0.00064 0.00000 -0.03232 -0.03225 3.05835 D79 1.95276 0.00071 0.00000 -0.02032 -0.02175 1.93101 D80 -1.18672 -0.00024 0.00000 -0.04794 -0.04919 -1.23590 D81 -0.00608 0.00030 0.00000 -0.03790 -0.03763 -0.04371 D82 3.13763 -0.00065 0.00000 -0.06552 -0.06507 3.07257 D83 -2.61857 0.00118 0.00000 -0.03372 -0.03410 -2.65268 D84 0.52514 0.00023 0.00000 -0.06135 -0.06154 0.46360 D85 0.03325 -0.00064 0.00000 0.05613 0.05530 0.08855 D86 -3.11007 0.00013 0.00000 0.07858 0.07736 -3.03270 Item Value Threshold Converged? Maximum Force 0.018965 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.347654 0.001800 NO RMS Displacement 0.085070 0.001200 NO Predicted change in Energy=-6.615918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962328 1.352768 -0.293999 2 6 0 3.291613 1.151464 0.038653 3 6 0 2.432859 3.701677 -0.073592 4 6 0 1.518300 2.713103 -0.382137 5 1 0 1.300897 0.551787 -0.653906 6 1 0 0.542911 2.949874 -0.833331 7 1 0 2.203864 4.750072 -0.329503 8 1 0 3.718505 0.134910 -0.005749 9 6 0 3.459043 3.487234 0.974946 10 1 0 4.304112 4.215877 0.859705 11 1 0 2.984505 3.710312 1.972158 12 6 0 3.992866 2.070635 0.980212 13 1 0 5.089641 2.078867 0.739308 14 1 0 3.893164 1.644085 2.016860 15 6 0 3.907652 3.327758 -1.659287 16 6 0 2.997928 3.659053 -2.774825 17 6 0 4.142412 1.935029 -1.700002 18 8 0 2.618923 2.455784 -3.417000 19 8 0 2.513903 4.684562 -3.228088 20 6 0 3.348561 1.397667 -2.841631 21 1 0 5.081719 1.461912 -1.400940 22 8 0 3.232114 0.296479 -3.357002 23 1 0 4.553159 4.071133 -1.185123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384984 0.000000 3 C 2.405692 2.693259 0.000000 4 C 1.433681 2.400088 1.381628 0.000000 5 H 1.099361 2.191393 3.397044 2.189157 0.000000 6 H 2.203718 3.398529 2.171247 1.100463 2.521420 7 H 3.406065 3.777395 1.103205 2.149887 4.306529 8 H 2.156484 1.103445 3.792007 3.410227 2.537464 9 C 2.899366 2.522003 1.482725 2.491473 3.990940 10 H 3.874582 3.330151 2.153378 3.400185 4.973518 11 H 3.426125 3.221872 2.118840 2.947352 4.439260 12 C 2.502405 1.491027 2.490868 2.896936 3.496275 13 H 3.372689 2.141004 3.217578 3.796626 4.315971 14 H 3.025403 2.125521 3.276609 3.540899 3.878912 15 C 3.090126 2.828208 2.197557 2.778114 3.938525 16 C 3.542021 3.780200 2.760032 2.968009 4.127143 17 C 2.658691 2.088242 2.947682 3.037785 3.328947 18 O 3.376521 3.754371 3.572849 3.238515 3.605147 19 O 4.473697 4.874342 3.305068 3.602404 5.017731 20 C 2.900704 2.891348 3.716047 3.336066 3.113612 21 H 3.311771 2.318034 3.714143 3.911699 3.959925 22 O 3.479955 3.502145 4.797392 4.198459 3.331893 23 H 3.859536 3.407872 2.422328 3.420439 4.821328 6 7 8 9 10 6 H 0.000000 7 H 2.500664 0.000000 8 H 4.323577 4.868129 0.000000 9 C 3.473103 2.207220 3.502450 0.000000 10 H 4.314600 2.471967 4.212629 1.121759 0.000000 11 H 3.796105 2.643509 4.151430 1.126668 1.798475 12 C 3.995521 3.477825 2.189617 1.513852 2.171051 13 H 4.889233 4.074973 2.492808 2.167458 2.279992 14 H 4.588340 4.243384 2.529636 2.161306 2.849912 15 C 3.485180 2.587315 3.600589 2.676914 2.700233 16 C 3.209274 2.792930 4.539449 3.781921 3.902048 17 C 3.838937 3.682487 2.508110 3.167283 3.432276 18 O 3.351015 3.868937 4.269915 4.588996 4.922195 19 O 3.553704 2.915855 5.703847 4.471284 4.487156 20 C 3.783422 4.342780 3.126283 4.352557 4.749239 21 H 4.810092 4.499113 2.359204 3.518499 3.646849 22 O 4.543263 5.482477 3.390218 5.384997 5.855893 23 H 4.178884 2.590798 4.193021 2.490769 2.065018 11 12 13 14 15 11 H 0.000000 12 C 2.165477 0.000000 13 H 2.934814 1.122951 0.000000 14 H 2.257643 1.125399 1.803533 0.000000 15 C 3.766423 2.924821 2.951285 4.043392 0.000000 16 C 4.747278 4.196817 4.384219 5.274636 1.477084 17 C 4.239946 2.687806 2.620718 3.736554 1.412963 18 O 5.545315 4.622936 4.849888 5.639981 2.347491 19 O 5.311609 5.170081 5.400399 6.217422 2.498918 20 C 5.352889 3.933764 4.039618 4.895125 2.331473 21 H 4.564142 2.688127 2.227410 3.623148 2.219585 22 O 6.333681 4.747399 4.838086 5.579554 3.539384 23 H 3.543909 3.000767 2.821413 4.071714 1.092757 16 17 18 19 20 16 C 0.000000 17 C 2.331812 0.000000 18 O 1.415589 2.353782 0.000000 19 O 1.221227 3.542178 2.239234 0.000000 20 C 2.289382 1.490729 1.408201 3.413163 0.000000 21 H 3.325233 1.093423 3.334313 4.507507 2.254674 22 O 3.420626 2.501827 2.245485 4.448339 1.221386 23 H 2.261792 2.235342 3.366288 2.951028 3.367862 21 22 23 21 H 0.000000 22 O 2.933506 0.000000 23 H 2.670952 4.550850 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 6 0 -0.913933 0.953283 1.345304 2 6 0 -1.331669 1.392361 0.099959 3 6 0 -1.257671 -1.270734 0.495042 4 6 0 -0.847282 -0.465539 1.540096 5 1 0 -0.477489 1.616761 2.105507 6 1 0 -0.337771 -0.880720 2.422731 7 1 0 -1.026932 -2.349259 0.519636 8 1 0 -1.278288 2.466400 -0.147393 9 6 0 -2.367037 -0.853255 -0.395739 10 1 0 -2.340060 -1.425679 -1.360076 11 1 0 -3.336094 -1.130073 0.107931 12 6 0 -2.355257 0.634506 -0.675338 13 1 0 -2.192968 0.811918 -1.772245 14 1 0 -3.365002 1.063635 -0.424764 15 6 0 0.233095 -0.685765 -1.009846 16 6 0 1.396495 -1.199626 -0.258698 17 6 0 0.310919 0.725039 -1.003372 18 8 0 2.109880 -0.098094 0.271964 19 8 0 1.842854 -2.305292 0.005237 20 6 0 1.525714 1.085749 -0.218237 21 1 0 -0.035268 1.362617 -1.821432 22 8 0 2.090205 2.135971 0.046653 23 1 0 -0.313883 -1.292382 -1.735758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489246 0.8624583 0.6551858 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 469.0160518633 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.021127 0.005145 0.005615 Ang= 2.57 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) = -0.472940796250E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 6 -0.018770419 0.036625347 -0.005303256 2 6 0.002477206 -0.009059148 0.004868945 3 6 -0.001562409 0.010240859 -0.001961641 4 6 0.006416507 -0.035541838 0.000707483 5 1 0.002167769 -0.000661544 0.000733171 6 1 0.001200057 -0.001209189 0.000432376 7 1 0.000220001 0.000875530 0.000493317 8 1 -0.000291971 -0.001467034 -0.001179508 9 6 -0.000425851 0.001471414 0.005097012 10 1 0.000086916 0.001028666 0.000698674 11 1 -0.000345153 0.000319438 0.000055784 12 6 0.004563150 -0.003707997 0.002973752 13 1 0.000946998 -0.000192701 0.000971266 14 1 -0.000010790 -0.000626613 0.000070285 15 6 0.001307510 -0.003415371 0.000301519 16 6 -0.005293733 -0.002678661 -0.000821649 17 6 0.005533351 0.007734716 0.000784145 18 8 0.002043529 -0.000651020 -0.004521187 19 8 0.000761839 -0.001642647 0.000081643 20 6 -0.001795204 0.000537418 -0.000005767 21 1 0.001638411 -0.002096237 -0.001389939 22 8 -0.001443327 0.003800395 0.001014395 23 1 0.000575612 0.000316217 -0.004100820 ------------------------------------------------------------------- Cartesian Forces: Max 0.036625347 RMS 0.007177999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029645166 RMS 0.003086248 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 --- -0.11295 -0.00628 0.00248 0.00414 0.00451 Eigenvalues --- 0.00551 0.01065 0.01248 0.01529 0.01683 Eigenvalues --- 0.02036 0.02420 0.02608 0.02881 0.03080 Eigenvalues --- 0.03410 0.03448 0.03562 0.03642 0.03725 Eigenvalues --- 0.03788 0.03969 0.04242 0.04367 0.04605 Eigenvalues --- 0.04881 0.05823 0.06550 0.06865 0.07189 Eigenvalues --- 0.07314 0.08947 0.09631 0.09982 0.11472 Eigenvalues --- 0.12962 0.13286 0.15251 0.17090 0.19375 Eigenvalues --- 0.24190 0.26310 0.27885 0.28332 0.31456 Eigenvalues --- 0.31759 0.32244 0.32317 0.32371 0.32542 Eigenvalues --- 0.33279 0.33757 0.34709 0.36175 0.36514 Eigenvalues --- 0.37125 0.39844 0.40879 0.46267 0.47469 Eigenvalues --- 0.54853 1.29134 1.37086 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 -0.63188 -0.45912 0.30937 -0.17936 0.16338 R1 D70 A33 D84 D66 1 0.14312 -0.12839 0.11167 0.10757 -0.09496 RFO step: Lambda0=7.420047736D-05 Lambda=-8.01571142D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08915767 RMS(Int)= 0.00427075 Iteration 2 RMS(Cart)= 0.00551025 RMS(Int)= 0.00099459 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00099453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61724 0.00825 0.00000 0.02444 0.02523 2.64247 R2 2.70926 -0.02965 0.00000 -0.10236 -0.10248 2.60678 R3 2.07749 -0.00106 0.00000 0.00530 0.00530 2.08279 R4 2.08521 0.00129 0.00000 -0.00496 -0.00496 2.08025 R5 2.81763 0.00378 0.00000 0.00140 0.00088 2.81851 R6 3.94620 0.00519 0.00000 0.12961 0.13006 4.07627 R7 2.61090 0.00800 0.00000 0.01917 0.01827 2.62917 R8 2.08476 0.00067 0.00000 -0.00024 -0.00024 2.08451 R9 2.80194 0.00600 0.00000 0.03701 0.03751 2.83945 R10 4.15278 0.00426 0.00000 0.03429 0.03366 4.18644 R11 2.07957 -0.00150 0.00000 0.00093 0.00093 2.08051 R12 2.11982 0.00066 0.00000 -0.00165 -0.00165 2.11817 R13 2.12909 0.00026 0.00000 0.00029 0.00029 2.12938 R14 2.86077 0.00536 0.00000 0.03140 0.03147 2.89223 R15 2.12207 0.00072 0.00000 0.00043 0.00043 2.12250 R16 2.12670 0.00030 0.00000 -0.00104 -0.00104 2.12566 R17 2.79128 0.00403 0.00000 0.02127 0.02177 2.81306 R18 2.67011 -0.00293 0.00000 -0.00068 -0.00003 2.67008 R19 2.06501 -0.00122 0.00000 -0.00465 -0.00465 2.06036 R20 2.67507 -0.00242 0.00000 -0.00695 -0.00685 2.66822 R21 2.30779 -0.00171 0.00000 -0.00025 -0.00025 2.30754 R22 2.81707 0.00233 0.00000 -0.00902 -0.00939 2.80768 R23 2.06627 0.00193 0.00000 0.00537 0.00537 2.07164 R24 2.66111 -0.00267 0.00000 -0.00828 -0.00872 2.65239 R25 2.30809 -0.00372 0.00000 -0.00081 -0.00081 2.30727 A1 2.03749 0.00436 0.00000 0.03880 0.03902 2.07651 A2 2.15339 -0.00421 0.00000 -0.07511 -0.07523 2.07816 A3 2.07699 -0.00015 0.00000 0.03221 0.03202 2.10901 A4 2.08926 0.00146 0.00000 0.00028 -0.00161 2.08766 A5 2.11002 -0.00108 0.00000 0.00341 0.00203 2.11206 A6 1.70775 -0.00380 0.00000 -0.08657 -0.08526 1.62249 A7 1.99477 -0.00038 0.00000 0.02552 0.02633 2.02110 A8 1.72597 -0.00001 0.00000 0.00419 0.00394 1.72992 A9 1.67381 0.00401 0.00000 0.02109 0.01891 1.69273 A10 2.08376 0.00189 0.00000 0.01299 0.01291 2.09667 A11 2.10897 -0.00253 0.00000 -0.05474 -0.05570 2.05326 A12 1.73285 -0.00335 0.00000 -0.02016 -0.01862 1.71423 A13 2.03213 0.00036 0.00000 0.02701 0.02719 2.05932 A14 1.70482 -0.00048 0.00000 -0.01539 -0.01591 1.68891 A15 1.59200 0.00462 0.00000 0.07725 0.07660 1.66860 A16 2.04898 0.00367 0.00000 0.01112 0.00957 2.05855 A17 2.09886 -0.00269 0.00000 -0.01452 -0.01365 2.08521 A18 2.12272 -0.00099 0.00000 0.00215 0.00286 2.12558 A19 1.93349 0.00060 0.00000 0.00372 0.00520 1.93869 A20 1.88155 0.00003 0.00000 -0.01535 -0.01442 1.86713 A21 1.96259 -0.00155 0.00000 0.01236 0.00821 1.97080 A22 1.85419 -0.00051 0.00000 0.00013 -0.00047 1.85372 A23 1.92041 0.00085 0.00000 0.00551 0.00606 1.92647 A24 1.90786 0.00064 0.00000 -0.00776 -0.00591 1.90195 A25 1.99196 -0.00343 0.00000 -0.02571 -0.02997 1.96199 A26 1.90541 0.00165 0.00000 0.01754 0.01860 1.92400 A27 1.88217 0.00040 0.00000 -0.00098 0.00060 1.88277 A28 1.91431 0.00118 0.00000 -0.00033 0.00051 1.91482 A29 1.90354 0.00116 0.00000 0.01424 0.01597 1.91951 A30 1.86180 -0.00084 0.00000 -0.00348 -0.00418 1.85762 A31 1.66439 0.00014 0.00000 -0.07303 -0.07331 1.59108 A32 1.87550 -0.00116 0.00000 -0.02845 -0.03176 1.84374 A33 1.53837 0.00143 0.00000 0.08362 0.08371 1.62208 A34 1.87721 -0.00070 0.00000 -0.02483 -0.02634 1.85088 A35 2.13998 -0.00047 0.00000 0.00570 0.00717 2.14714 A36 2.19554 0.00093 0.00000 0.02130 0.02138 2.21692 A37 1.89321 0.00206 0.00000 0.02434 0.02487 1.91808 A38 2.36422 -0.00048 0.00000 -0.01221 -0.01268 2.35153 A39 2.02561 -0.00156 0.00000 -0.01163 -0.01211 2.01350 A40 1.85268 0.00041 0.00000 0.01172 0.01110 1.86378 A41 1.86021 -0.00065 0.00000 -0.03886 -0.03951 1.82071 A42 1.53070 0.00063 0.00000 -0.02340 -0.02249 1.50822 A43 1.86387 -0.00207 0.00000 0.00643 0.00739 1.87126 A44 2.16681 0.00269 0.00000 0.01537 0.01437 2.18117 A45 2.10709 -0.00072 0.00000 0.00686 0.00554 2.11263 A46 1.89085 -0.00281 0.00000 -0.02127 -0.02162 1.86924 A47 1.89438 0.00371 0.00000 0.01924 0.01849 1.91288 A48 2.34467 0.00009 0.00000 0.00815 0.00835 2.35302 A49 2.04389 -0.00380 0.00000 -0.02797 -0.02777 2.01613 D1 -3.00533 0.00116 0.00000 0.05488 0.05331 -2.95202 D2 0.60234 0.00127 0.00000 -0.02364 -0.02516 0.57718 D3 -1.17332 -0.00080 0.00000 0.00564 0.00563 -1.16770 D4 -0.05321 0.00124 0.00000 0.03413 0.03369 -0.01952 D5 -2.72872 0.00135 0.00000 -0.04439 -0.04478 -2.77350 D6 1.77880 -0.00072 0.00000 -0.01511 -0.01400 1.76480 D7 -0.04715 0.00040 0.00000 -0.01656 -0.01668 -0.06383 D8 2.92715 0.00028 0.00000 -0.02451 -0.02417 2.90298 D9 -3.00794 0.00082 0.00000 0.01553 0.01542 -2.99252 D10 -0.03364 0.00069 0.00000 0.00758 0.00793 -0.02571 D11 -0.50542 0.00124 0.00000 0.13979 0.13879 -0.36663 D12 -2.65436 0.00086 0.00000 0.14505 0.14542 -2.50894 D13 1.61243 0.00078 0.00000 0.14052 0.14020 1.75263 D14 3.07873 0.00086 0.00000 0.07120 0.06986 -3.13460 D15 0.92978 0.00049 0.00000 0.07646 0.07649 1.00627 D16 -1.08662 0.00040 0.00000 0.07193 0.07127 -1.01534 D17 1.28905 -0.00100 0.00000 0.05102 0.04992 1.33897 D18 -0.85989 -0.00137 0.00000 0.05628 0.05656 -0.80333 D19 -2.87629 -0.00146 0.00000 0.05175 0.05134 -2.82495 D20 1.21238 -0.00350 0.00000 0.05869 0.05932 1.27170 D21 -0.76999 -0.00104 0.00000 0.06343 0.06369 -0.70630 D22 -2.88952 -0.00040 0.00000 0.06905 0.06874 -2.82078 D23 -2.94391 -0.00300 0.00000 0.03671 0.03776 -2.90615 D24 1.35691 -0.00054 0.00000 0.04146 0.04213 1.39903 D25 -0.76263 0.00010 0.00000 0.04708 0.04718 -0.71544 D26 -0.92332 -0.00250 0.00000 0.06851 0.07021 -0.85311 D27 -2.90569 -0.00004 0.00000 0.07325 0.07458 -2.83111 D28 1.25796 0.00060 0.00000 0.07887 0.07963 1.33760 D29 2.91864 -0.00043 0.00000 0.01887 0.01925 2.93789 D30 -0.05323 -0.00014 0.00000 0.02861 0.02858 -0.02465 D31 -0.59595 -0.00118 0.00000 -0.02057 -0.01922 -0.61517 D32 2.71537 -0.00089 0.00000 -0.01082 -0.00989 2.70549 D33 1.09777 0.00163 0.00000 0.04568 0.04599 1.14375 D34 -1.87410 0.00192 0.00000 0.05542 0.05532 -1.81878 D35 2.80840 -0.00004 0.00000 0.13793 0.13690 2.94530 D36 -1.45285 -0.00031 0.00000 0.13124 0.13081 -1.32203 D37 0.65142 -0.00046 0.00000 0.11892 0.11884 0.77026 D38 -0.69564 -0.00043 0.00000 0.09740 0.09684 -0.59881 D39 1.32629 -0.00070 0.00000 0.09071 0.09075 1.41704 D40 -2.85263 -0.00085 0.00000 0.07839 0.07878 -2.77385 D41 1.03563 0.00142 0.00000 0.12205 0.12369 1.15932 D42 3.05757 0.00114 0.00000 0.11536 0.11761 -3.10801 D43 -1.12135 0.00100 0.00000 0.10305 0.10563 -1.01572 D44 1.11678 0.00064 0.00000 0.00598 0.00797 1.12475 D45 -0.80852 0.00159 0.00000 0.06575 0.06532 -0.74320 D46 -3.02689 0.00030 0.00000 0.01772 0.01784 -3.00905 D47 -1.00535 -0.00035 0.00000 0.00184 0.00321 -1.00214 D48 -2.93064 0.00061 0.00000 0.06161 0.06056 -2.87008 D49 1.13417 -0.00068 0.00000 0.01358 0.01308 1.14724 D50 -3.04530 -0.00142 0.00000 -0.03661 -0.03575 -3.08104 D51 1.31259 -0.00047 0.00000 0.02316 0.02160 1.33419 D52 -0.90578 -0.00176 0.00000 -0.02487 -0.02588 -0.93166 D53 -0.10270 -0.00024 0.00000 -0.16809 -0.16752 -0.27022 D54 2.04141 0.00037 0.00000 -0.16377 -0.16416 1.87725 D55 -2.20867 0.00070 0.00000 -0.16000 -0.15968 -2.36836 D56 -2.26695 -0.00053 0.00000 -0.18591 -0.18496 -2.45191 D57 -0.12285 0.00008 0.00000 -0.18160 -0.18160 -0.30445 D58 1.91026 0.00040 0.00000 -0.17783 -0.17713 1.73314 D59 1.98635 -0.00076 0.00000 -0.18472 -0.18441 1.80194 D60 -2.15273 -0.00015 0.00000 -0.18041 -0.18104 -2.33378 D61 -0.11963 0.00017 0.00000 -0.17664 -0.17657 -0.29620 D62 -1.85268 0.00047 0.00000 0.05539 0.05499 -1.79769 D63 1.26885 0.00147 0.00000 0.08919 0.08877 1.35762 D64 0.07116 -0.00087 0.00000 -0.00760 -0.00759 0.06357 D65 -3.09050 0.00013 0.00000 0.02619 0.02619 -3.06431 D66 2.83830 -0.00127 0.00000 0.00199 0.00199 2.84029 D67 -0.32335 -0.00027 0.00000 0.03578 0.03577 -0.28758 D68 -0.22196 0.00091 0.00000 -0.08468 -0.08282 -0.30478 D69 1.75790 -0.00057 0.00000 -0.12062 -0.11942 1.63848 D70 -1.93929 -0.00125 0.00000 -0.06952 -0.06796 -2.00725 D71 -1.99642 0.00147 0.00000 0.01759 0.01822 -1.97820 D72 -0.01657 0.00000 0.00000 -0.01836 -0.01837 -0.03494 D73 2.56943 -0.00068 0.00000 0.03275 0.03308 2.60252 D74 1.53479 0.00229 0.00000 0.01238 0.01270 1.54749 D75 -2.76854 0.00081 0.00000 -0.02357 -0.02390 -2.79244 D76 -0.18254 0.00013 0.00000 0.02754 0.02756 -0.15498 D77 -0.09890 0.00167 0.00000 0.03324 0.03286 -0.06604 D78 3.05835 0.00088 0.00000 0.00696 0.00641 3.06476 D79 1.93101 0.00017 0.00000 0.03762 0.03758 1.96859 D80 -1.23590 -0.00013 0.00000 0.00713 0.00675 -1.22916 D81 -0.04371 0.00094 0.00000 0.03907 0.03963 -0.00408 D82 3.07257 0.00064 0.00000 0.00857 0.00880 3.08136 D83 -2.65268 0.00025 0.00000 -0.01320 -0.01274 -2.66542 D84 0.46360 -0.00005 0.00000 -0.04369 -0.04357 0.42002 D85 0.08855 -0.00159 0.00000 -0.04518 -0.04496 0.04358 D86 -3.03270 -0.00139 0.00000 -0.02113 -0.02118 -3.05388 Item Value Threshold Converged? Maximum Force 0.029645 0.000450 NO RMS Force 0.003086 0.000300 NO Maximum Displacement 0.431983 0.001800 NO RMS Displacement 0.089148 0.001200 NO Predicted change in Energy=-6.642849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008237 1.387153 -0.303064 2 6 0 3.327369 1.149099 0.095138 3 6 0 2.467657 3.709743 -0.124275 4 6 0 1.580371 2.689915 -0.453480 5 1 0 1.402135 0.546542 -0.678272 6 1 0 0.632876 2.891928 -0.976502 7 1 0 2.242907 4.751980 -0.407129 8 1 0 3.734406 0.127468 0.046211 9 6 0 3.397899 3.477987 1.032730 10 1 0 4.191722 4.268137 1.076296 11 1 0 2.788064 3.592551 1.973316 12 6 0 4.032434 2.085299 1.017613 13 1 0 5.116550 2.165992 0.735276 14 1 0 4.004769 1.639106 2.049812 15 6 0 3.981138 3.332843 -1.697548 16 6 0 2.999824 3.670129 -2.764884 17 6 0 4.141434 1.929772 -1.743557 18 8 0 2.525073 2.487269 -3.372414 19 8 0 2.545320 4.709302 -3.217238 20 6 0 3.227599 1.417085 -2.796901 21 1 0 5.061553 1.393585 -1.483406 22 8 0 3.003519 0.319297 -3.282068 23 1 0 4.678120 4.059857 -1.279926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398336 0.000000 3 C 2.374333 2.710007 0.000000 4 C 1.379451 2.393136 1.391295 0.000000 5 H 1.102166 2.160502 3.383503 2.162487 0.000000 6 H 2.146972 3.383217 2.182094 1.100957 2.486270 7 H 3.374606 3.795930 1.103077 2.166383 4.297224 8 H 2.165285 1.100820 3.803474 3.384627 2.477901 9 C 2.843781 2.511527 1.502572 2.476548 3.937509 10 H 3.869149 3.382037 2.173839 3.413233 4.970974 11 H 3.264019 3.128715 2.125155 2.857029 4.269648 12 C 2.515744 1.491492 2.528092 2.922720 3.487446 13 H 3.368434 2.155230 3.184121 3.767254 4.291576 14 H 3.096070 2.125965 3.372967 3.639833 3.925538 15 C 3.102037 2.899978 2.215370 2.779343 3.931114 16 C 3.500826 3.826566 2.693991 2.884139 4.082078 17 C 2.630585 2.157069 2.931193 2.966674 3.248371 18 O 3.301255 3.802407 3.471044 3.074688 3.505113 19 O 4.451690 4.925290 3.251395 3.556319 5.008173 20 C 2.776141 2.906142 3.602321 3.134498 2.928951 21 H 3.273528 2.357746 3.733646 3.854847 3.841493 22 O 3.317433 3.492702 4.664110 3.955513 3.065260 23 H 3.902035 3.491108 2.518781 3.486518 4.841224 6 7 8 9 10 6 H 0.000000 7 H 2.525110 0.000000 8 H 4.278747 4.880185 0.000000 9 C 3.467828 2.242824 3.508908 0.000000 10 H 4.332819 2.496504 4.291312 1.120888 0.000000 11 H 3.719830 2.703330 4.076285 1.126821 1.797586 12 C 4.022952 3.513329 2.205799 1.530503 2.189429 13 H 4.853916 4.031160 2.557482 2.182560 2.321770 14 H 4.700830 4.339436 2.524393 2.187288 2.809714 15 C 3.453284 2.588548 3.657322 2.795649 2.934848 16 C 3.066977 2.702283 4.581738 3.823252 4.066067 17 C 3.718077 3.654491 2.572400 3.264595 3.663612 18 O 3.079700 3.741851 4.326448 4.598765 5.073484 19 O 3.461385 2.826656 5.749542 4.506135 4.619492 20 C 3.495941 4.219260 3.162793 4.352286 4.905068 21 H 4.702676 4.514638 2.388326 3.666526 3.946103 22 O 4.189750 5.337835 3.412981 5.361934 6.000042 23 H 4.221389 2.677886 4.255928 2.706644 2.414902 11 12 13 14 15 11 H 0.000000 12 C 2.175691 0.000000 13 H 2.998277 1.123180 0.000000 14 H 2.302645 1.124851 1.800465 0.000000 15 C 3.868607 2.988494 2.927342 4.112422 0.000000 16 C 4.743564 4.229096 4.358220 5.321304 1.488605 17 C 4.290873 2.767694 2.674185 3.806943 1.412948 18 O 5.465130 4.658976 4.867452 5.684138 2.374931 19 O 5.314876 5.199121 5.357426 6.268805 2.503132 20 C 5.261256 3.955350 4.074957 4.913646 2.333780 21 H 4.685417 2.791532 2.349933 3.696039 2.230218 22 O 6.195133 4.760744 4.900432 5.583309 3.542302 23 H 3.791342 3.097495 2.799997 4.171402 1.090294 16 17 18 19 20 16 C 0.000000 17 C 2.318454 0.000000 18 O 1.411963 2.361483 0.000000 19 O 1.221097 3.527762 2.227537 0.000000 20 C 2.264755 1.485758 1.403585 3.388345 0.000000 21 H 3.327997 1.096264 3.346375 4.509056 2.255928 22 O 3.390511 2.501099 2.221975 4.414328 1.220957 23 H 2.274569 2.245050 3.389270 2.953607 3.374829 21 22 23 21 H 0.000000 22 O 2.936798 0.000000 23 H 2.701375 4.561211 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 6 0 -0.894919 0.968536 1.260406 2 6 0 -1.438022 1.357020 0.031804 3 6 0 -1.130431 -1.284991 0.550754 4 6 0 -0.700955 -0.374080 1.510698 5 1 0 -0.451777 1.735330 1.916471 6 1 0 -0.075437 -0.681389 2.362987 7 1 0 -0.826960 -2.343440 0.616853 8 1 0 -1.432327 2.420164 -0.253670 9 6 0 -2.383906 -0.956970 -0.210116 10 1 0 -2.518437 -1.647864 -1.082445 11 1 0 -3.250405 -1.153065 0.483030 12 6 0 -2.436337 0.501200 -0.672104 13 1 0 -2.277688 0.552615 -1.782834 14 1 0 -3.457697 0.929912 -0.476350 15 6 0 0.264037 -0.714542 -1.073411 16 6 0 1.433857 -1.154355 -0.264690 17 6 0 0.295560 0.698050 -1.069739 18 8 0 2.094035 -0.029692 0.276546 19 8 0 1.931553 -2.235187 0.009502 20 6 0 1.446204 1.110016 -0.224884 21 1 0 -0.064771 1.336721 -1.884634 22 8 0 1.956426 2.178620 0.072597 23 1 0 -0.231143 -1.358225 -1.800879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666012 0.8686873 0.6603187 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 469.9167217354 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.016678 -0.010064 -0.020087 Ang= 3.21 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) = -0.470852578437E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 6 0.013033589 -0.024893932 0.002222511 2 6 -0.006528303 -0.000051565 0.002147990 3 6 0.004017447 0.002106537 0.009897583 4 6 -0.006790317 0.019384354 -0.002214985 5 1 -0.001355701 0.000210054 0.000637265 6 1 -0.000268862 0.002296012 0.000054170 7 1 0.001798325 -0.000897080 0.001756797 8 1 0.000529440 -0.000934379 -0.000571012 9 6 -0.001435110 -0.001366196 -0.005768645 10 1 0.000157549 -0.001035532 -0.002092776 11 1 0.000105987 -0.000185936 -0.000629732 12 6 -0.003678720 0.005398620 -0.003853219 13 1 -0.000532102 -0.000465047 -0.000471947 14 1 -0.000908888 0.001549302 0.000104666 15 6 -0.009318206 -0.013333656 -0.005213078 16 6 -0.000520358 0.006441520 -0.000638231 17 6 0.011177215 0.009558823 0.005575870 18 8 0.003789589 0.003855549 0.002831014 19 8 -0.000289178 0.001813678 0.000816499 20 6 0.000968900 -0.006073660 -0.005532060 21 1 -0.001699573 -0.000402923 -0.000838315 22 8 -0.000246221 -0.002912461 0.001788688 23 1 -0.002006502 -0.000062084 -0.000009052 ------------------------------------------------------------------- Cartesian Forces: Max 0.024893932 RMS 0.005670294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021911598 RMS 0.002637758 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 --- -0.11292 -0.00469 0.00239 0.00417 0.00494 Eigenvalues --- 0.00613 0.01082 0.01255 0.01528 0.01685 Eigenvalues --- 0.02038 0.02417 0.02800 0.02964 0.03123 Eigenvalues --- 0.03446 0.03472 0.03565 0.03660 0.03738 Eigenvalues --- 0.03938 0.04060 0.04235 0.04450 0.04651 Eigenvalues --- 0.04915 0.05818 0.06548 0.07000 0.07194 Eigenvalues --- 0.07319 0.08972 0.09655 0.10008 0.11460 Eigenvalues --- 0.12911 0.13308 0.15182 0.17246 0.19546 Eigenvalues --- 0.24248 0.26358 0.28108 0.28917 0.31467 Eigenvalues --- 0.31821 0.32243 0.32320 0.32370 0.32566 Eigenvalues --- 0.33407 0.33765 0.34738 0.36496 0.36791 Eigenvalues --- 0.37206 0.39866 0.40911 0.46328 0.47627 Eigenvalues --- 0.54867 1.29136 1.37143 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.62961 0.46657 -0.30770 0.17484 -0.16352 R1 D70 D84 A33 D66 1 -0.13969 0.12365 -0.10988 -0.10413 0.09521 RFO step: Lambda0=5.599390117D-04 Lambda=-8.04888949D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.06045049 RMS(Int)= 0.00288332 Iteration 2 RMS(Cart)= 0.00352126 RMS(Int)= 0.00123479 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00123478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64247 -0.00519 0.00000 -0.01632 -0.01614 2.62633 R2 2.60678 0.02191 0.00000 0.05823 0.05747 2.66425 R3 2.08279 0.00037 0.00000 -0.00426 -0.00426 2.07853 R4 2.08025 0.00109 0.00000 0.00144 0.00144 2.08169 R5 2.81851 -0.00144 0.00000 0.00467 0.00454 2.82306 R6 4.07627 0.00233 0.00000 0.01064 0.01003 4.08630 R7 2.62917 -0.00072 0.00000 0.04645 0.04550 2.67467 R8 2.08451 -0.00166 0.00000 -0.00313 -0.00313 2.08139 R9 2.83945 -0.00992 0.00000 -0.03729 -0.03664 2.80281 R10 4.18644 0.00016 0.00000 -0.15566 -0.15506 4.03138 R11 2.08051 0.00063 0.00000 -0.00350 -0.00350 2.07701 R12 2.11817 -0.00070 0.00000 -0.00073 -0.00073 2.11744 R13 2.12938 -0.00060 0.00000 0.00157 0.00157 2.13096 R14 2.89223 -0.00488 0.00000 -0.01891 -0.01839 2.87384 R15 2.12250 -0.00043 0.00000 0.00245 0.00245 2.12495 R16 2.12566 -0.00050 0.00000 -0.00074 -0.00074 2.12492 R17 2.81306 -0.00175 0.00000 -0.01223 -0.01041 2.80264 R18 2.67008 -0.00356 0.00000 -0.01163 -0.01019 2.65989 R19 2.06036 -0.00133 0.00000 0.00754 0.00754 2.06790 R20 2.66822 0.00030 0.00000 -0.00251 -0.00243 2.66580 R21 2.30754 0.00135 0.00000 -0.00129 -0.00129 2.30625 R22 2.80768 0.00203 0.00000 0.02603 0.02485 2.83253 R23 2.07164 -0.00143 0.00000 -0.00214 -0.00214 2.06950 R24 2.65239 0.00427 0.00000 0.01882 0.01708 2.66947 R25 2.30727 0.00195 0.00000 -0.00342 -0.00342 2.30385 A1 2.07651 -0.00381 0.00000 -0.01564 -0.01561 2.06089 A2 2.07816 0.00286 0.00000 0.03430 0.03445 2.11261 A3 2.10901 0.00108 0.00000 -0.01747 -0.01770 2.09131 A4 2.08766 -0.00074 0.00000 0.01319 0.01219 2.09985 A5 2.11206 -0.00047 0.00000 -0.00286 -0.00268 2.10938 A6 1.62249 0.00397 0.00000 0.04494 0.04497 1.66746 A7 2.02110 0.00146 0.00000 0.00023 0.00057 2.02166 A8 1.72992 0.00064 0.00000 0.00496 0.00465 1.73457 A9 1.69273 -0.00543 0.00000 -0.07955 -0.08022 1.61251 A10 2.09667 -0.00010 0.00000 0.00800 0.00784 2.10450 A11 2.05326 0.00161 0.00000 -0.02379 -0.02413 2.02913 A12 1.71423 0.00086 0.00000 -0.00969 -0.00914 1.70510 A13 2.05932 -0.00108 0.00000 0.00368 0.00373 2.06305 A14 1.68891 0.00103 0.00000 0.02930 0.02894 1.71785 A15 1.66860 -0.00304 0.00000 0.01008 0.00945 1.67805 A16 2.05855 -0.00202 0.00000 0.00547 0.00447 2.06302 A17 2.08521 0.00317 0.00000 0.03120 0.03170 2.11691 A18 2.12558 -0.00118 0.00000 -0.03770 -0.03731 2.08827 A19 1.93869 -0.00130 0.00000 0.00994 0.01010 1.94879 A20 1.86713 -0.00026 0.00000 -0.00561 -0.00510 1.86203 A21 1.97080 0.00174 0.00000 -0.01172 -0.01308 1.95772 A22 1.85372 0.00093 0.00000 0.00584 0.00568 1.85940 A23 1.92647 -0.00057 0.00000 0.00833 0.00944 1.93591 A24 1.90195 -0.00057 0.00000 -0.00657 -0.00700 1.89495 A25 1.96199 0.00410 0.00000 0.02796 0.02495 1.98694 A26 1.92400 -0.00189 0.00000 -0.02794 -0.02671 1.89729 A27 1.88277 -0.00030 0.00000 0.01115 0.01188 1.89464 A28 1.91482 -0.00116 0.00000 0.00195 0.00316 1.91798 A29 1.91951 -0.00192 0.00000 -0.01900 -0.01847 1.90104 A30 1.85762 0.00101 0.00000 0.00453 0.00410 1.86172 A31 1.59108 0.00061 0.00000 0.07470 0.07007 1.66115 A32 1.84374 0.00336 0.00000 0.09296 0.09094 1.93468 A33 1.62208 -0.00332 0.00000 -0.05604 -0.05393 1.56816 A34 1.85088 0.00436 0.00000 0.04799 0.04304 1.89392 A35 2.14714 -0.00228 0.00000 -0.05818 -0.05821 2.08894 A36 2.21692 -0.00215 0.00000 -0.02909 -0.02992 2.18699 A37 1.91808 -0.00422 0.00000 -0.03797 -0.03620 1.88188 A38 2.35153 0.00060 0.00000 0.01177 0.01046 2.36199 A39 2.01350 0.00362 0.00000 0.02571 0.02441 2.03791 A40 1.86378 -0.00049 0.00000 -0.05117 -0.04964 1.81414 A41 1.82071 -0.00037 0.00000 0.02375 0.02142 1.84213 A42 1.50822 0.00059 0.00000 -0.00638 -0.00442 1.50380 A43 1.87126 0.00055 0.00000 -0.02356 -0.02214 1.84912 A44 2.18117 0.00047 0.00000 0.06067 0.05876 2.23993 A45 2.11263 -0.00097 0.00000 -0.01753 -0.01789 2.09474 A46 1.86924 0.00390 0.00000 0.03153 0.02962 1.89885 A47 1.91288 -0.00461 0.00000 -0.01593 -0.01844 1.89444 A48 2.35302 -0.00012 0.00000 0.00487 0.00595 2.35897 A49 2.01613 0.00476 0.00000 0.01230 0.01341 2.02954 D1 -2.95202 -0.00162 0.00000 -0.00450 -0.00390 -2.95592 D2 0.57718 -0.00266 0.00000 -0.03605 -0.03556 0.54162 D3 -1.16770 0.00135 0.00000 0.03023 0.03157 -1.13613 D4 -0.01952 -0.00075 0.00000 -0.00031 0.00000 -0.01953 D5 -2.77350 -0.00179 0.00000 -0.03186 -0.03166 -2.80517 D6 1.76480 0.00222 0.00000 0.03442 0.03547 1.80027 D7 -0.06383 0.00029 0.00000 -0.01317 -0.01238 -0.07621 D8 2.90298 -0.00002 0.00000 -0.02351 -0.02346 2.87952 D9 -2.99252 -0.00080 0.00000 -0.02383 -0.02268 -3.01519 D10 -0.02571 -0.00111 0.00000 -0.03416 -0.03376 -0.05947 D11 -0.36663 -0.00074 0.00000 0.08481 0.08487 -0.28176 D12 -2.50894 -0.00074 0.00000 0.08295 0.08309 -2.42585 D13 1.75263 -0.00076 0.00000 0.08623 0.08598 1.83861 D14 -3.13460 -0.00129 0.00000 0.05162 0.05205 -3.08255 D15 1.00627 -0.00130 0.00000 0.04976 0.05027 1.05654 D16 -1.01534 -0.00132 0.00000 0.05304 0.05316 -0.96218 D17 1.33897 0.00049 0.00000 0.08788 0.08797 1.42694 D18 -0.80333 0.00048 0.00000 0.08602 0.08619 -0.71715 D19 -2.82495 0.00046 0.00000 0.08930 0.08908 -2.73588 D20 1.27170 -0.00015 0.00000 -0.06379 -0.06258 1.20912 D21 -0.70630 -0.00040 0.00000 -0.02691 -0.02675 -0.73305 D22 -2.82078 0.00047 0.00000 -0.00903 -0.00874 -2.82952 D23 -2.90615 0.00006 0.00000 -0.03976 -0.03854 -2.94469 D24 1.39903 -0.00020 0.00000 -0.00287 -0.00271 1.39632 D25 -0.71544 0.00068 0.00000 0.01501 0.01529 -0.70015 D26 -0.85311 0.00038 0.00000 -0.05793 -0.05521 -0.90832 D27 -2.83111 0.00012 0.00000 -0.02104 -0.01938 -2.85049 D28 1.33760 0.00100 0.00000 -0.00316 -0.00137 1.33622 D29 2.93789 -0.00004 0.00000 0.02044 0.02001 2.95790 D30 -0.02465 -0.00018 0.00000 0.02361 0.02368 -0.00097 D31 -0.61517 0.00086 0.00000 -0.01092 -0.01106 -0.62623 D32 2.70549 0.00072 0.00000 -0.00775 -0.00739 2.69809 D33 1.14375 -0.00177 0.00000 -0.01057 -0.01096 1.13279 D34 -1.81878 -0.00191 0.00000 -0.00740 -0.00730 -1.82608 D35 2.94530 -0.00107 0.00000 0.08081 0.08033 3.02563 D36 -1.32203 -0.00079 0.00000 0.08975 0.08945 -1.23258 D37 0.77026 -0.00063 0.00000 0.07092 0.06997 0.84023 D38 -0.59881 0.00002 0.00000 0.05135 0.05122 -0.54758 D39 1.41704 0.00030 0.00000 0.06029 0.06035 1.47739 D40 -2.77385 0.00046 0.00000 0.04146 0.04086 -2.73298 D41 1.15932 -0.00072 0.00000 0.09143 0.09079 1.25012 D42 -3.10801 -0.00044 0.00000 0.10037 0.09992 -3.00809 D43 -1.01572 -0.00027 0.00000 0.08155 0.08044 -0.93528 D44 1.12475 0.00176 0.00000 0.05111 0.05351 1.17826 D45 -0.74320 -0.00334 0.00000 -0.03127 -0.03446 -0.77765 D46 -3.00905 -0.00068 0.00000 -0.00491 -0.00487 -3.01392 D47 -1.00214 0.00142 0.00000 0.03790 0.04039 -0.96174 D48 -2.87008 -0.00368 0.00000 -0.04448 -0.04757 -2.91766 D49 1.14724 -0.00102 0.00000 -0.01812 -0.01798 1.12926 D50 -3.08104 0.00292 0.00000 0.02699 0.02897 -3.05207 D51 1.33419 -0.00218 0.00000 -0.05539 -0.05900 1.27520 D52 -0.93166 0.00048 0.00000 -0.02903 -0.02941 -0.96107 D53 -0.27022 0.00006 0.00000 -0.11271 -0.11329 -0.38351 D54 1.87725 -0.00036 0.00000 -0.12778 -0.12803 1.74922 D55 -2.36836 -0.00095 0.00000 -0.13223 -0.13196 -2.50032 D56 -2.45191 0.00091 0.00000 -0.12350 -0.12406 -2.57597 D57 -0.30445 0.00049 0.00000 -0.13857 -0.13880 -0.44324 D58 1.73314 -0.00009 0.00000 -0.14303 -0.14273 1.59041 D59 1.80194 0.00045 0.00000 -0.13145 -0.13215 1.66979 D60 -2.33378 0.00002 0.00000 -0.14652 -0.14689 -2.48067 D61 -0.29620 -0.00056 0.00000 -0.15097 -0.15082 -0.44702 D62 -1.79769 -0.00387 0.00000 -0.11288 -0.11515 -1.91284 D63 1.35762 -0.00318 0.00000 -0.06519 -0.06761 1.29001 D64 0.06357 0.00029 0.00000 0.01239 0.01379 0.07735 D65 -3.06431 0.00099 0.00000 0.06007 0.06133 -3.00298 D66 2.84029 -0.00015 0.00000 -0.09073 -0.08936 2.75093 D67 -0.28758 0.00054 0.00000 -0.04305 -0.04182 -0.32940 D68 -0.30478 0.00305 0.00000 0.06166 0.06331 -0.24147 D69 1.63848 0.00265 0.00000 0.05514 0.05713 1.69560 D70 -2.00725 0.00247 0.00000 0.08391 0.08638 -1.92087 D71 -1.97820 -0.00004 0.00000 -0.06395 -0.06548 -2.04368 D72 -0.03494 -0.00044 0.00000 -0.07047 -0.07167 -0.10660 D73 2.60252 -0.00062 0.00000 -0.04170 -0.04241 2.56011 D74 1.54749 0.00038 0.00000 0.05158 0.05134 1.59883 D75 -2.79244 -0.00002 0.00000 0.04506 0.04515 -2.74728 D76 -0.15498 -0.00020 0.00000 0.07383 0.07441 -0.08057 D77 -0.06604 -0.00012 0.00000 0.05429 0.05439 -0.01165 D78 3.06476 -0.00068 0.00000 0.01679 0.01695 3.08172 D79 1.96859 -0.00019 0.00000 0.05031 0.04986 2.01845 D80 -1.22916 0.00059 0.00000 0.08048 0.08046 -1.14870 D81 -0.00408 0.00030 0.00000 0.10688 0.10524 0.10116 D82 3.08136 0.00108 0.00000 0.13706 0.13584 -3.06598 D83 -2.66542 0.00000 0.00000 0.05211 0.05205 -2.61337 D84 0.42002 0.00078 0.00000 0.08229 0.08265 0.50267 D85 0.04358 -0.00002 0.00000 -0.09707 -0.09777 -0.05419 D86 -3.05388 -0.00053 0.00000 -0.12073 -0.12181 3.10750 Item Value Threshold Converged? Maximum Force 0.021912 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.352227 0.001800 NO RMS Displacement 0.060006 0.001200 NO Predicted change in Energy=-5.733824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975636 1.361131 -0.259122 2 6 0 3.297352 1.128988 0.102415 3 6 0 2.477796 3.728615 -0.117962 4 6 0 1.557150 2.697537 -0.422222 5 1 0 1.327952 0.539735 -0.599149 6 1 0 0.616216 2.942562 -0.934702 7 1 0 2.259682 4.773117 -0.391044 8 1 0 3.711543 0.108743 0.070374 9 6 0 3.388761 3.478627 1.025490 10 1 0 4.159901 4.285581 1.123951 11 1 0 2.756973 3.522883 1.958490 12 6 0 4.043629 2.108237 0.948507 13 1 0 5.090125 2.206182 0.548886 14 1 0 4.133198 1.688019 1.987641 15 6 0 3.904119 3.297686 -1.644700 16 6 0 3.015618 3.678876 -2.769345 17 6 0 4.153600 1.914532 -1.721220 18 8 0 2.655527 2.499269 -3.454092 19 8 0 2.602173 4.730258 -3.230942 20 6 0 3.283506 1.399735 -2.827858 21 1 0 5.062609 1.371703 -1.441307 22 8 0 3.034169 0.299926 -3.291071 23 1 0 4.583744 4.040098 -1.215291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389796 0.000000 3 C 2.424267 2.734647 0.000000 4 C 1.409862 2.400810 1.415375 0.000000 5 H 1.099911 2.172084 3.423834 2.177141 0.000000 6 H 2.192112 3.398993 2.179547 1.099105 2.528387 7 H 3.426329 3.820986 1.101422 2.191473 4.339694 8 H 2.165737 1.101581 3.828978 3.403808 2.513070 9 C 2.851480 2.526109 1.483183 2.461863 3.939984 10 H 3.903372 3.428061 2.163801 3.418603 5.002037 11 H 3.193973 3.076972 2.105212 2.790799 4.181243 12 C 2.508611 1.493897 2.492952 2.899784 3.497190 13 H 3.326714 2.138624 3.096247 3.696808 4.271881 14 H 3.132072 2.136640 3.367187 3.669140 3.984902 15 C 3.064167 2.850233 2.133313 2.713466 3.916135 16 C 3.571376 3.850754 2.705838 2.932430 4.172789 17 C 2.680953 2.162379 2.944427 3.006999 3.336674 18 O 3.459110 3.865016 3.559866 3.230786 3.708494 19 O 4.535998 4.956177 3.272522 3.621179 5.109839 20 C 2.882780 2.942788 3.662839 3.232906 3.087222 21 H 3.305613 2.357566 3.739990 3.883891 3.917788 22 O 3.382213 3.503192 4.704687 4.020002 3.196111 23 H 3.859190 3.444664 2.395029 3.404658 4.819995 6 7 8 9 10 6 H 0.000000 7 H 2.519419 0.000000 8 H 4.315294 4.906851 0.000000 9 C 3.437546 2.226452 3.517464 0.000000 10 H 4.312709 2.478655 4.330938 1.120503 0.000000 11 H 3.645569 2.707526 4.016533 1.127654 1.801769 12 C 3.998716 3.475406 2.208930 1.520772 2.187493 13 H 4.770655 3.934975 2.555134 2.177363 2.349450 14 H 4.741638 4.322734 2.519487 2.164763 2.737518 15 C 3.382384 2.540221 3.626007 2.725481 2.950726 16 C 3.108891 2.724907 4.614560 3.818391 4.103076 17 C 3.766768 3.678015 2.581879 3.252044 3.703635 18 O 3.271486 3.835275 4.387670 4.643644 5.139312 19 O 3.523152 2.860796 5.786864 4.505831 4.646433 20 C 3.616461 4.285555 3.201504 4.379631 4.971214 21 H 4.742853 4.530901 2.388645 3.650477 3.985738 22 O 4.287481 5.386967 3.434341 5.372390 6.053522 23 H 4.126087 2.572540 4.227200 2.600833 2.389969 11 12 13 14 15 11 H 0.000000 12 C 2.162585 0.000000 13 H 3.027257 1.124475 0.000000 14 H 2.293811 1.124458 1.803946 0.000000 15 C 3.788092 2.856392 2.722096 3.979624 0.000000 16 C 4.737474 4.164870 4.181275 5.276497 1.483094 17 C 4.251779 2.679003 2.472957 3.715828 1.407555 18 O 5.509458 4.632776 4.694358 5.696850 2.338879 19 O 5.330283 5.140095 5.181502 6.231602 2.502696 20 C 5.262521 3.916720 3.913646 4.898379 2.321044 21 H 4.637041 2.700372 2.158235 3.566727 2.256740 22 O 6.166213 4.718370 4.754580 5.567716 3.529011 23 H 3.698309 2.950565 2.594607 3.999255 1.094284 16 17 18 19 20 16 C 0.000000 17 C 2.346589 0.000000 18 O 1.410680 2.364103 0.000000 19 O 1.220415 3.551690 2.242756 0.000000 20 C 2.295576 1.498909 1.412622 3.423313 0.000000 21 H 3.358110 1.095131 3.334179 4.531714 2.255774 22 O 3.419041 2.514857 2.237645 4.451750 1.219145 23 H 2.237093 2.226886 3.332328 2.909604 3.355966 21 22 23 21 H 0.000000 22 O 2.947016 0.000000 23 H 2.720427 4.549608 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 6 0 -0.963301 0.997536 1.286844 2 6 0 -1.432673 1.384835 0.037355 3 6 0 -1.169419 -1.293634 0.521909 4 6 0 -0.778578 -0.379050 1.528917 5 1 0 -0.561878 1.736336 1.995955 6 1 0 -0.191029 -0.733891 2.387349 7 1 0 -0.889146 -2.356560 0.590950 8 1 0 -1.425688 2.447046 -0.254434 9 6 0 -2.383089 -0.937615 -0.252744 10 1 0 -2.554082 -1.647346 -1.102785 11 1 0 -3.259903 -1.056843 0.446245 12 6 0 -2.348188 0.500850 -0.745032 13 1 0 -2.039175 0.527954 -1.825874 14 1 0 -3.387017 0.928415 -0.695754 15 6 0 0.235799 -0.695965 -0.967781 16 6 0 1.427554 -1.179597 -0.229278 17 6 0 0.304534 0.707049 -1.057452 18 8 0 2.151713 -0.050873 0.208434 19 8 0 1.912059 -2.272487 0.016201 20 6 0 1.485553 1.115246 -0.229626 21 1 0 -0.045685 1.353867 -1.868799 22 8 0 1.978861 2.177818 0.107870 23 1 0 -0.256604 -1.352575 -1.691563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2530326 0.8652800 0.6537334 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 469.1231989276 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000660 0.007768 0.004682 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) = -0.466594333304E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 6 -0.007078367 0.018223247 -0.005238095 2 6 0.001412981 0.002728453 0.001241944 3 6 -0.015046720 -0.019048803 -0.006723431 4 6 0.014608562 0.002481530 0.003355496 5 1 -0.000308315 -0.000280037 0.000849491 6 1 -0.000713361 -0.001982093 0.000959743 7 1 -0.000270322 -0.000795662 0.000329031 8 1 -0.000230278 -0.000359758 -0.000188405 9 6 0.001840252 -0.000851711 0.005051007 10 1 0.001033797 -0.001071108 -0.001624530 11 1 0.000853447 0.000864219 0.001075373 12 6 0.002829060 -0.002382182 0.002564260 13 1 0.000863106 0.000682964 0.002922208 14 1 -0.000457784 -0.000196116 0.000144113 15 6 0.006593391 0.009851596 0.003417340 16 6 0.003571458 -0.008899703 -0.004570882 17 6 -0.009454289 -0.005476556 -0.002455512 18 8 -0.004079851 -0.001967639 -0.001465689 19 8 -0.001874434 -0.001328573 0.001367215 20 6 0.005426341 0.007593156 0.001056431 21 1 -0.000536210 0.002686776 -0.001856296 22 8 -0.000176846 -0.000252958 -0.000240185 23 1 0.001194382 -0.000219041 0.000029371 ------------------------------------------------------------------- Cartesian Forces: Max 0.019048803 RMS 0.005222095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016387790 RMS 0.002464207 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 --- -0.11309 -0.00288 0.00233 0.00413 0.00495 Eigenvalues --- 0.00655 0.01090 0.01279 0.01541 0.01677 Eigenvalues --- 0.02029 0.02417 0.02899 0.03058 0.03176 Eigenvalues --- 0.03453 0.03455 0.03569 0.03660 0.03747 Eigenvalues --- 0.03950 0.04177 0.04243 0.04526 0.04737 Eigenvalues --- 0.04896 0.05947 0.06579 0.07025 0.07201 Eigenvalues --- 0.07332 0.09017 0.09692 0.09954 0.11403 Eigenvalues --- 0.13043 0.13395 0.15150 0.17551 0.19450 Eigenvalues --- 0.24605 0.26563 0.28010 0.29576 0.31471 Eigenvalues --- 0.31959 0.32244 0.32320 0.32368 0.32578 Eigenvalues --- 0.33394 0.33781 0.34725 0.36552 0.37014 Eigenvalues --- 0.37929 0.39948 0.41048 0.46367 0.47689 Eigenvalues --- 0.54957 1.29146 1.37166 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.63466 0.46146 -0.30803 0.17789 -0.15852 R1 D70 D84 A33 D66 1 -0.14304 0.12531 -0.10665 -0.10534 0.09779 RFO step: Lambda0=5.662182299D-06 Lambda=-6.16350114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09279954 RMS(Int)= 0.00345154 Iteration 2 RMS(Cart)= 0.00445054 RMS(Int)= 0.00104604 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00104598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 0.00310 0.00000 0.04586 0.04502 2.67135 R2 2.66425 -0.01495 0.00000 -0.06030 -0.06093 2.60333 R3 2.07853 0.00013 0.00000 0.00116 0.00116 2.07969 R4 2.08169 0.00025 0.00000 0.00579 0.00579 2.08748 R5 2.82306 0.00069 0.00000 -0.01913 -0.01956 2.80350 R6 4.08630 0.00156 0.00000 -0.04957 -0.04892 4.03738 R7 2.67467 -0.01639 0.00000 -0.09102 -0.09064 2.58403 R8 2.08139 -0.00078 0.00000 0.00012 0.00012 2.08150 R9 2.80281 0.00664 0.00000 0.03753 0.03795 2.84076 R10 4.03138 0.00179 0.00000 0.03806 0.03785 4.06922 R11 2.07701 -0.00028 0.00000 0.00188 0.00188 2.07889 R12 2.11744 -0.00020 0.00000 -0.00325 -0.00325 2.11419 R13 2.13096 0.00045 0.00000 -0.00048 -0.00048 2.13048 R14 2.87384 -0.00227 0.00000 -0.00836 -0.00849 2.86536 R15 2.12495 -0.00018 0.00000 -0.00190 -0.00190 2.12305 R16 2.12492 0.00017 0.00000 -0.00227 -0.00227 2.12264 R17 2.80264 0.00231 0.00000 0.00797 0.00760 2.81024 R18 2.65989 -0.00135 0.00000 0.00627 0.00626 2.66616 R19 2.06790 0.00060 0.00000 -0.00109 -0.00109 2.06681 R20 2.66580 -0.00172 0.00000 -0.01384 -0.01350 2.65230 R21 2.30625 -0.00103 0.00000 0.00178 0.00178 2.30803 R22 2.83253 -0.00334 0.00000 -0.00943 -0.00941 2.82312 R23 2.06950 -0.00225 0.00000 -0.00636 -0.00636 2.06314 R24 2.66947 -0.00366 0.00000 -0.01362 -0.01301 2.65646 R25 2.30385 0.00036 0.00000 0.00286 0.00286 2.30671 A1 2.06089 0.00158 0.00000 0.01848 0.01700 2.07789 A2 2.11261 -0.00073 0.00000 -0.06208 -0.06249 2.05011 A3 2.09131 -0.00068 0.00000 0.05385 0.05422 2.14553 A4 2.09985 0.00154 0.00000 -0.04159 -0.04212 2.05772 A5 2.10938 -0.00004 0.00000 0.03045 0.03119 2.14057 A6 1.66746 -0.00328 0.00000 0.04363 0.04415 1.71161 A7 2.02166 -0.00167 0.00000 0.00470 0.00485 2.02651 A8 1.73457 -0.00083 0.00000 -0.00373 -0.00163 1.73294 A9 1.61251 0.00474 0.00000 -0.02030 -0.02408 1.58844 A10 2.10450 -0.00134 0.00000 0.01759 0.01735 2.12186 A11 2.02913 0.00139 0.00000 0.02412 0.02366 2.05279 A12 1.70510 0.00085 0.00000 0.01353 0.01217 1.71727 A13 2.06305 -0.00050 0.00000 -0.04267 -0.04214 2.02091 A14 1.71785 -0.00135 0.00000 -0.03226 -0.03057 1.68728 A15 1.67805 0.00162 0.00000 0.02209 0.02137 1.69941 A16 2.06302 0.00204 0.00000 -0.03978 -0.03993 2.02309 A17 2.11691 -0.00295 0.00000 -0.03238 -0.03348 2.08343 A18 2.08827 0.00106 0.00000 0.08199 0.08167 2.16994 A19 1.94879 0.00128 0.00000 -0.00571 -0.00428 1.94451 A20 1.86203 -0.00058 0.00000 -0.00419 -0.00472 1.85731 A21 1.95772 -0.00020 0.00000 0.00880 0.00732 1.96504 A22 1.85940 0.00013 0.00000 0.01393 0.01372 1.87312 A23 1.93591 -0.00101 0.00000 -0.01173 -0.01242 1.92348 A24 1.89495 0.00039 0.00000 -0.00026 0.00133 1.89628 A25 1.98694 -0.00497 0.00000 -0.07329 -0.07321 1.91374 A26 1.89729 0.00207 0.00000 0.03203 0.03037 1.92766 A27 1.89464 0.00222 0.00000 0.03113 0.03229 1.92693 A28 1.91798 0.00143 0.00000 0.00100 0.00066 1.91864 A29 1.90104 0.00077 0.00000 0.02724 0.02858 1.92962 A30 1.86172 -0.00131 0.00000 -0.01456 -0.01524 1.84648 A31 1.66115 0.00133 0.00000 0.09242 0.09341 1.75456 A32 1.93468 -0.00225 0.00000 -0.01838 -0.01998 1.91470 A33 1.56816 0.00142 0.00000 -0.02746 -0.02586 1.54230 A34 1.89392 -0.00407 0.00000 -0.03431 -0.03413 1.85979 A35 2.08894 0.00251 0.00000 -0.00370 -0.00367 2.08527 A36 2.18699 0.00152 0.00000 0.01953 0.01860 2.20560 A37 1.88188 0.00403 0.00000 0.03405 0.03254 1.91441 A38 2.36199 -0.00122 0.00000 -0.01799 -0.01776 2.34423 A39 2.03791 -0.00272 0.00000 -0.01365 -0.01340 2.02451 A40 1.81414 -0.00149 0.00000 0.00085 -0.00155 1.81259 A41 1.84213 0.00200 0.00000 0.02447 0.02647 1.86859 A42 1.50380 0.00051 0.00000 0.03320 0.03377 1.53757 A43 1.84912 0.00042 0.00000 0.01518 0.01446 1.86358 A44 2.23993 0.00014 0.00000 -0.03503 -0.03517 2.20476 A45 2.09474 -0.00100 0.00000 -0.00984 -0.01104 2.08370 A46 1.89885 -0.00459 0.00000 -0.02005 -0.02053 1.87833 A47 1.89444 0.00432 0.00000 0.00974 0.00919 1.90363 A48 2.35897 -0.00196 0.00000 -0.00220 -0.00209 2.35688 A49 2.02954 -0.00234 0.00000 -0.00697 -0.00687 2.02267 D1 -2.95592 0.00037 0.00000 0.00017 0.00125 -2.95468 D2 0.54162 0.00127 0.00000 0.02051 0.02005 0.56167 D3 -1.13613 -0.00230 0.00000 0.01280 0.01480 -1.12133 D4 -0.01953 0.00122 0.00000 0.06337 0.06204 0.04251 D5 -2.80517 0.00212 0.00000 0.08372 0.08084 -2.72433 D6 1.80027 -0.00144 0.00000 0.07600 0.07559 1.87586 D7 -0.07621 0.00037 0.00000 -0.02980 -0.02931 -0.10552 D8 2.87952 0.00142 0.00000 0.03935 0.03752 2.91704 D9 -3.01519 -0.00046 0.00000 -0.07817 -0.07920 -3.09439 D10 -0.05947 0.00058 0.00000 -0.00901 -0.01236 -0.07183 D11 -0.28176 0.00082 0.00000 0.05371 0.05304 -0.22872 D12 -2.42585 0.00086 0.00000 0.07902 0.08019 -2.34566 D13 1.83861 0.00011 0.00000 0.06240 0.06287 1.90148 D14 -3.08255 0.00107 0.00000 0.08254 0.08080 -3.00175 D15 1.05654 0.00111 0.00000 0.10785 0.10794 1.16448 D16 -0.96218 0.00036 0.00000 0.09123 0.09062 -0.87156 D17 1.42694 -0.00014 0.00000 0.09627 0.09410 1.52104 D18 -0.71715 -0.00011 0.00000 0.12158 0.12125 -0.59590 D19 -2.73588 -0.00085 0.00000 0.10496 0.10393 -2.63195 D20 1.20912 -0.00147 0.00000 -0.10909 -0.10937 1.09975 D21 -0.73305 -0.00209 0.00000 -0.13535 -0.13499 -0.86804 D22 -2.82952 -0.00136 0.00000 -0.13654 -0.13683 -2.96635 D23 -2.94469 -0.00089 0.00000 -0.14187 -0.14197 -3.08666 D24 1.39632 -0.00152 0.00000 -0.16813 -0.16759 1.22873 D25 -0.70015 -0.00079 0.00000 -0.16932 -0.16943 -0.86958 D26 -0.90832 -0.00174 0.00000 -0.14174 -0.14201 -1.05033 D27 -2.85049 -0.00236 0.00000 -0.16800 -0.16762 -3.01811 D28 1.33622 -0.00163 0.00000 -0.16919 -0.16946 1.16676 D29 2.95790 0.00045 0.00000 0.01524 0.01542 2.97331 D30 -0.00097 -0.00014 0.00000 -0.04046 -0.04166 -0.04264 D31 -0.62623 -0.00070 0.00000 0.00211 0.00195 -0.62427 D32 2.69809 -0.00129 0.00000 -0.05359 -0.05513 2.64297 D33 1.13279 0.00191 0.00000 0.04000 0.03914 1.17193 D34 -1.82608 0.00133 0.00000 -0.01570 -0.01794 -1.84402 D35 3.02563 0.00062 0.00000 0.06770 0.06819 3.09382 D36 -1.23258 0.00112 0.00000 0.07891 0.07959 -1.15299 D37 0.84023 0.00113 0.00000 0.08093 0.08236 0.92259 D38 -0.54758 -0.00074 0.00000 0.07027 0.07003 -0.47755 D39 1.47739 -0.00024 0.00000 0.08148 0.08143 1.55882 D40 -2.73298 -0.00023 0.00000 0.08349 0.08420 -2.64878 D41 1.25012 -0.00149 0.00000 0.03560 0.03698 1.28709 D42 -3.00809 -0.00099 0.00000 0.04681 0.04838 -2.95971 D43 -0.93528 -0.00098 0.00000 0.04882 0.05115 -0.88413 D44 1.17826 -0.00407 0.00000 -0.13211 -0.13292 1.04535 D45 -0.77765 0.00037 0.00000 -0.13113 -0.13161 -0.90926 D46 -3.01392 -0.00134 0.00000 -0.13414 -0.13482 3.13445 D47 -0.96174 -0.00255 0.00000 -0.14577 -0.14623 -1.10797 D48 -2.91766 0.00189 0.00000 -0.14478 -0.14492 -3.06258 D49 1.12926 0.00018 0.00000 -0.14779 -0.14813 0.98113 D50 -3.05207 -0.00213 0.00000 -0.10012 -0.10111 3.13001 D51 1.27520 0.00231 0.00000 -0.09913 -0.09980 1.17539 D52 -0.96107 0.00060 0.00000 -0.10214 -0.10301 -1.06408 D53 -0.38351 0.00171 0.00000 -0.06480 -0.06309 -0.44660 D54 1.74922 0.00197 0.00000 -0.07411 -0.07344 1.67578 D55 -2.50032 0.00164 0.00000 -0.07539 -0.07486 -2.57518 D56 -2.57597 0.00096 0.00000 -0.05487 -0.05338 -2.62935 D57 -0.44324 0.00121 0.00000 -0.06417 -0.06374 -0.50698 D58 1.59041 0.00088 0.00000 -0.06546 -0.06516 1.52525 D59 1.66979 0.00114 0.00000 -0.06492 -0.06371 1.60609 D60 -2.48067 0.00139 0.00000 -0.07422 -0.07406 -2.55473 D61 -0.44702 0.00106 0.00000 -0.07551 -0.07548 -0.52250 D62 -1.91284 0.00259 0.00000 -0.08456 -0.08239 -1.99523 D63 1.29001 0.00078 0.00000 -0.13705 -0.13491 1.15510 D64 0.07735 -0.00032 0.00000 -0.07538 -0.07600 0.00135 D65 -3.00298 -0.00212 0.00000 -0.12787 -0.12852 -3.13150 D66 2.75093 -0.00012 0.00000 -0.10550 -0.10560 2.64532 D67 -0.32940 -0.00193 0.00000 -0.15799 -0.15812 -0.48752 D68 -0.24147 -0.00204 0.00000 0.10075 0.09910 -0.14237 D69 1.69560 -0.00027 0.00000 0.13385 0.13343 1.82904 D70 -1.92087 -0.00154 0.00000 0.06805 0.06841 -1.85246 D71 -2.04368 -0.00070 0.00000 0.01814 0.01639 -2.02728 D72 -0.10660 0.00107 0.00000 0.05124 0.05073 -0.05587 D73 2.56011 -0.00019 0.00000 -0.01455 -0.01429 2.54581 D74 1.59883 -0.00110 0.00000 0.05949 0.05776 1.65658 D75 -2.74728 0.00067 0.00000 0.09259 0.09209 -2.65519 D76 -0.08057 -0.00060 0.00000 0.02679 0.02707 -0.05351 D77 -0.01165 -0.00053 0.00000 0.06790 0.06912 0.05746 D78 3.08172 0.00090 0.00000 0.10865 0.11038 -3.09109 D79 2.01845 -0.00153 0.00000 0.00964 0.00792 2.02637 D80 -1.14870 -0.00065 0.00000 0.03943 0.03837 -1.11032 D81 0.10116 -0.00085 0.00000 -0.00725 -0.00757 0.09359 D82 -3.06598 0.00004 0.00000 0.02253 0.02289 -3.04309 D83 -2.61337 -0.00004 0.00000 0.06101 0.06071 -2.55266 D84 0.50267 0.00085 0.00000 0.09079 0.09117 0.59384 D85 -0.05419 0.00092 0.00000 -0.03820 -0.03811 -0.09230 D86 3.10750 0.00024 0.00000 -0.06164 -0.06206 3.04544 Item Value Threshold Converged? Maximum Force 0.016388 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.383283 0.001800 NO RMS Displacement 0.093459 0.001200 NO Predicted change in Energy=-5.275437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898536 1.483496 -0.248568 2 6 0 3.240723 1.184428 0.079164 3 6 0 2.472270 3.731621 -0.072646 4 6 0 1.522260 2.801058 -0.390994 5 1 0 1.240990 0.641589 -0.513096 6 1 0 0.550371 3.038195 -0.848616 7 1 0 2.330896 4.800503 -0.297969 8 1 0 3.566693 0.131086 0.012429 9 6 0 3.395792 3.421122 1.072124 10 1 0 4.159875 4.226538 1.210516 11 1 0 2.756763 3.401519 2.000722 12 6 0 4.075798 2.074103 0.922987 13 1 0 5.093279 2.207307 0.465627 14 1 0 4.251699 1.607441 1.929459 15 6 0 3.860664 3.321343 -1.666670 16 6 0 3.003235 3.593925 -2.850745 17 6 0 4.158653 1.942590 -1.694868 18 8 0 2.793801 2.405003 -3.566647 19 8 0 2.475729 4.595261 -3.309849 20 6 0 3.415217 1.364408 -2.854540 21 1 0 5.090040 1.475461 -1.368897 22 8 0 3.236993 0.238758 -3.291746 23 1 0 4.500702 4.115287 -1.271451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413618 0.000000 3 C 2.326840 2.664913 0.000000 4 C 1.377621 2.405755 1.367411 0.000000 5 H 1.100523 2.155082 3.355346 2.181130 0.000000 6 H 2.143524 3.396354 2.185559 1.100100 2.516594 7 H 3.345431 3.747801 1.101483 2.158779 4.304735 8 H 2.163303 1.104644 3.764154 3.386918 2.438378 9 C 2.782157 2.452105 1.503263 2.456688 3.857706 10 H 3.842767 3.373313 2.177030 3.399095 4.933821 11 H 3.078095 2.973566 2.118669 2.757691 4.029152 12 C 2.542012 1.483547 2.511961 2.962358 3.485766 13 H 3.352665 2.151186 3.079441 3.720016 4.271944 14 H 3.208822 2.150490 3.418615 3.776118 3.995412 15 C 3.039513 2.828192 2.153341 2.714070 3.921034 16 C 3.527831 3.800848 2.831734 2.978640 4.157692 17 C 2.722256 2.136491 2.945526 3.063923 3.406163 18 O 3.558134 3.870591 3.751178 3.443609 3.852924 19 O 4.403143 4.868717 3.350428 3.556400 4.997793 20 C 3.017547 2.944394 3.772503 3.422909 3.275987 21 H 3.382440 2.366760 3.690968 3.929702 4.030251 22 O 3.549898 3.501048 4.811185 4.233208 3.444880 23 H 3.839776 3.464339 2.387230 3.372465 4.823630 6 7 8 9 10 6 H 0.000000 7 H 2.564998 0.000000 8 H 4.276784 4.840144 0.000000 9 C 3.454315 2.216720 3.460708 0.000000 10 H 4.322118 2.439288 4.308133 1.118781 0.000000 11 H 3.622002 2.724426 3.912164 1.127402 1.809366 12 C 4.061611 3.459576 2.205362 1.516281 2.173182 13 H 4.801627 3.865036 2.616591 2.173165 2.345932 14 H 4.844026 4.341263 2.514729 2.181064 2.717532 15 C 3.421612 2.530108 3.617117 2.779758 3.031024 16 C 3.214638 2.902505 4.528411 3.946246 4.269878 17 C 3.864737 3.668745 2.558677 3.228662 3.695630 18 O 3.580727 4.078842 4.310202 4.786761 5.292016 19 O 3.491294 3.022337 5.670678 4.628910 4.837975 20 C 3.877194 4.417981 3.124666 4.432735 5.027026 21 H 4.829226 4.451479 2.456826 3.551712 3.884200 22 O 4.585158 5.531115 3.322328 5.403334 6.084774 23 H 4.116313 2.474923 4.288890 2.682357 2.507729 11 12 13 14 15 11 H 0.000000 12 C 2.159490 0.000000 13 H 3.040060 1.123472 0.000000 14 H 2.336370 1.123255 1.791899 0.000000 15 C 3.830768 2.882397 2.703166 4.002813 0.000000 16 C 4.861532 4.207291 4.158042 5.324954 1.487117 17 C 4.213212 2.622465 2.368827 3.640979 1.410870 18 O 5.655971 4.680792 4.646064 5.741842 2.363850 19 O 5.450336 5.180092 5.177655 6.287407 2.498189 20 C 5.306312 3.899967 3.814431 4.862655 2.332178 21 H 4.528599 2.576779 1.975117 3.405787 2.237704 22 O 6.184165 4.672907 4.630209 5.492168 3.540081 23 H 3.775964 3.026968 2.647447 4.073957 1.093706 16 17 18 19 20 16 C 0.000000 17 C 2.323349 0.000000 18 O 1.403536 2.362245 0.000000 19 O 1.221357 3.532288 2.228081 0.000000 20 C 2.267265 1.493931 1.405736 3.395343 0.000000 21 H 3.322427 1.091764 3.311626 4.509442 2.241540 22 O 3.392090 2.510482 2.228140 4.422552 1.220656 23 H 2.237944 2.239842 3.332642 2.913066 3.354368 21 22 23 21 H 0.000000 22 O 2.942884 0.000000 23 H 2.706566 4.550388 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 6 0 -0.983964 0.769764 1.408367 2 6 0 -1.360949 1.359131 0.180017 3 6 0 -1.302844 -1.297010 0.388102 4 6 0 -0.891201 -0.602210 1.491558 5 1 0 -0.644817 1.442078 2.210941 6 1 0 -0.399524 -1.057863 2.363827 7 1 0 -1.126076 -2.379710 0.289204 8 1 0 -1.256190 2.454091 0.078398 9 6 0 -2.473820 -0.752534 -0.381418 10 1 0 -2.690468 -1.371687 -1.287721 11 1 0 -3.367928 -0.831659 0.300745 12 6 0 -2.289045 0.700890 -0.771964 13 1 0 -1.889275 0.768039 -1.819754 14 1 0 -3.277606 1.234011 -0.787132 15 6 0 0.240561 -0.665969 -0.974456 16 6 0 1.449468 -1.160990 -0.263813 17 6 0 0.324953 0.742370 -0.978401 18 8 0 2.234829 -0.072932 0.147592 19 8 0 1.881723 -2.268835 0.014660 20 6 0 1.547644 1.103236 -0.199535 21 1 0 -0.021621 1.408779 -1.770698 22 8 0 2.050238 2.147242 0.184460 23 1 0 -0.225632 -1.289937 -1.742259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699962 0.8361607 0.6445715 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 467.9899756520 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.036616 0.008553 0.014679 Ang= -4.63 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) = -0.431253978601E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 6 0.018483969 -0.029976736 0.006142310 2 6 -0.009406135 -0.009775047 -0.013610479 3 6 0.030338170 0.033701332 0.008601537 4 6 -0.027035190 -0.014990825 -0.008197576 5 1 -0.002311837 0.001934720 -0.002014168 6 1 0.000283905 0.003924545 -0.000761932 7 1 -0.001109244 0.001004688 -0.000248747 8 1 0.000163150 0.000749900 0.000187627 9 6 -0.000953257 0.006109738 0.000702878 10 1 0.000048822 0.000853525 -0.001578002 11 1 0.001092989 0.001447854 0.000338084 12 6 -0.002720755 0.004128573 0.003897559 13 1 0.002045281 0.000115741 0.004085769 14 1 -0.002592022 0.000136157 0.000472185 15 6 -0.001052348 0.006560278 -0.000005507 16 6 -0.002219463 0.007739694 -0.000466504 17 6 -0.006658398 -0.006554899 0.001995692 18 8 -0.003240881 -0.001936747 0.000502408 19 8 0.000183610 0.000763997 -0.000173638 20 6 0.001593055 -0.003768442 0.001117531 21 1 0.002199807 -0.001387590 -0.002110397 22 8 0.001869798 0.000236646 0.000509931 23 1 0.000996974 -0.001017103 0.000613439 ------------------------------------------------------------------- Cartesian Forces: Max 0.033701332 RMS 0.008678051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034346857 RMS 0.004242174 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 --- -0.11367 -0.00748 0.00170 0.00418 0.00515 Eigenvalues --- 0.00678 0.01113 0.01466 0.01549 0.01732 Eigenvalues --- 0.02054 0.02434 0.02953 0.03068 0.03280 Eigenvalues --- 0.03438 0.03549 0.03587 0.03629 0.03753 Eigenvalues --- 0.04015 0.04173 0.04246 0.04589 0.04811 Eigenvalues --- 0.05045 0.05922 0.06569 0.06793 0.07205 Eigenvalues --- 0.07333 0.09004 0.09707 0.10028 0.11407 Eigenvalues --- 0.13074 0.13570 0.15091 0.17530 0.19315 Eigenvalues --- 0.25141 0.26884 0.28039 0.29933 0.31460 Eigenvalues --- 0.31934 0.32243 0.32331 0.32386 0.32586 Eigenvalues --- 0.33414 0.33827 0.34753 0.36532 0.36989 Eigenvalues --- 0.38231 0.39988 0.41007 0.46815 0.47907 Eigenvalues --- 0.55180 1.29143 1.37156 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.62922 0.46862 -0.30536 0.17602 -0.15572 R1 D84 D70 D66 A33 1 -0.14659 -0.11478 0.11473 0.10316 -0.09948 RFO step: Lambda0=3.107892985D-04 Lambda=-1.59038721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.09513406 RMS(Int)= 0.00373437 Iteration 2 RMS(Cart)= 0.00518351 RMS(Int)= 0.00128587 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00128585 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67135 -0.01005 0.00000 -0.06899 -0.06843 2.60292 R2 2.60333 0.01966 0.00000 0.07333 0.07296 2.67628 R3 2.07969 0.00039 0.00000 0.00091 0.00091 2.08059 R4 2.08748 -0.00068 0.00000 -0.00212 -0.00212 2.08535 R5 2.80350 0.01440 0.00000 0.03622 0.03603 2.83953 R6 4.03738 -0.00021 0.00000 0.02036 0.01964 4.05702 R7 2.58403 0.03435 0.00000 0.08938 0.08843 2.67246 R8 2.08150 0.00117 0.00000 -0.00551 -0.00551 2.07599 R9 2.84076 -0.00214 0.00000 -0.01501 -0.01429 2.82646 R10 4.06922 -0.00357 0.00000 0.04808 0.04868 4.11790 R11 2.07889 0.00091 0.00000 -0.00282 -0.00282 2.07607 R12 2.11419 0.00045 0.00000 0.00049 0.00049 2.11468 R13 2.13048 -0.00037 0.00000 -0.00074 -0.00074 2.12974 R14 2.86536 0.00725 0.00000 0.00756 0.00807 2.87342 R15 2.12305 0.00020 0.00000 0.00109 0.00109 2.12414 R16 2.12264 -0.00004 0.00000 -0.00225 -0.00225 2.12040 R17 2.81024 0.00220 0.00000 0.00396 0.00397 2.81422 R18 2.66616 0.00895 0.00000 -0.00957 -0.01091 2.65524 R19 2.06681 0.00007 0.00000 -0.00309 -0.00309 2.06371 R20 2.65230 0.00618 0.00000 0.00585 0.00701 2.65931 R21 2.30803 0.00061 0.00000 -0.00022 -0.00022 2.30780 R22 2.82312 -0.00267 0.00000 -0.01413 -0.01483 2.80829 R23 2.06314 0.00184 0.00000 0.00269 0.00269 2.06583 R24 2.65646 0.00487 0.00000 0.00444 0.00519 2.66165 R25 2.30671 -0.00067 0.00000 0.00033 0.00033 2.30704 A1 2.07789 -0.00101 0.00000 -0.00585 -0.00636 2.07153 A2 2.05011 0.00387 0.00000 0.08879 0.08903 2.13915 A3 2.14553 -0.00291 0.00000 -0.08225 -0.08209 2.06344 A4 2.05772 -0.00233 0.00000 0.01239 0.01159 2.06931 A5 2.14057 -0.00063 0.00000 -0.02183 -0.02085 2.11972 A6 1.71161 -0.00044 0.00000 -0.02578 -0.02634 1.68527 A7 2.02651 0.00262 0.00000 0.00492 0.00502 2.03153 A8 1.73294 0.00190 0.00000 0.00147 0.00353 1.73647 A9 1.58844 -0.00026 0.00000 0.03654 0.03421 1.62265 A10 2.12186 0.00260 0.00000 0.00645 0.00484 2.12670 A11 2.05279 -0.00353 0.00000 -0.04085 -0.03818 2.01461 A12 1.71727 -0.00672 0.00000 -0.09371 -0.09245 1.62481 A13 2.02091 0.00111 0.00000 0.03719 0.03624 2.05715 A14 1.68728 0.00075 0.00000 -0.01306 -0.01447 1.67281 A15 1.69941 0.00598 0.00000 0.10767 0.10467 1.80409 A16 2.02309 -0.00090 0.00000 0.01703 0.01517 2.03826 A17 2.08343 0.00425 0.00000 0.04600 0.04666 2.13009 A18 2.16994 -0.00353 0.00000 -0.06520 -0.06424 2.10570 A19 1.94451 -0.00028 0.00000 0.00311 0.00383 1.94834 A20 1.85731 0.00106 0.00000 -0.00475 -0.00474 1.85257 A21 1.96504 -0.00254 0.00000 -0.00431 -0.00555 1.95949 A22 1.87312 -0.00056 0.00000 0.00273 0.00256 1.87568 A23 1.92348 0.00210 0.00000 0.00730 0.00693 1.93041 A24 1.89628 0.00027 0.00000 -0.00444 -0.00336 1.89292 A25 1.91374 0.00785 0.00000 0.04082 0.04044 1.95418 A26 1.92766 0.00037 0.00000 -0.00017 -0.00004 1.92762 A27 1.92693 -0.00369 0.00000 -0.01145 -0.01135 1.91558 A28 1.91864 -0.00558 0.00000 -0.02832 -0.02906 1.88958 A29 1.92962 -0.00018 0.00000 0.00119 0.00191 1.93154 A30 1.84648 0.00086 0.00000 -0.00431 -0.00450 1.84198 A31 1.75456 -0.00035 0.00000 0.00363 0.00662 1.76119 A32 1.91470 0.00106 0.00000 -0.01150 -0.01512 1.89959 A33 1.54230 -0.00100 0.00000 -0.01597 -0.01565 1.52665 A34 1.85979 0.00022 0.00000 -0.00137 -0.00251 1.85728 A35 2.08527 0.00120 0.00000 0.02531 0.02564 2.11091 A36 2.20560 -0.00117 0.00000 -0.00856 -0.00796 2.19764 A37 1.91441 -0.00348 0.00000 -0.00551 -0.00631 1.90811 A38 2.34423 0.00134 0.00000 0.00311 0.00323 2.34746 A39 2.02451 0.00214 0.00000 0.00266 0.00272 2.02724 A40 1.81259 0.00390 0.00000 0.04917 0.04581 1.85840 A41 1.86859 -0.00456 0.00000 -0.07782 -0.07612 1.79247 A42 1.53757 0.00153 0.00000 0.05746 0.05989 1.59746 A43 1.86358 0.00189 0.00000 0.01323 0.01398 1.87756 A44 2.20476 -0.00320 0.00000 -0.02714 -0.02933 2.17543 A45 2.08370 0.00043 0.00000 -0.00851 -0.00788 2.07582 A46 1.87833 0.00349 0.00000 0.00285 0.00281 1.88113 A47 1.90363 -0.00189 0.00000 -0.00396 -0.00568 1.89794 A48 2.35688 -0.00060 0.00000 0.00062 0.00143 2.35831 A49 2.02267 0.00249 0.00000 0.00328 0.00406 2.02673 D1 -2.95468 -0.00087 0.00000 -0.00150 -0.00080 -2.95547 D2 0.56167 -0.00033 0.00000 0.01106 0.01064 0.57231 D3 -1.12133 0.00041 0.00000 -0.01132 -0.00902 -1.13035 D4 0.04251 -0.00150 0.00000 -0.00334 -0.00334 0.03917 D5 -2.72433 -0.00096 0.00000 0.00923 0.00810 -2.71623 D6 1.87586 -0.00021 0.00000 -0.01315 -0.01156 1.86430 D7 -0.10552 0.00080 0.00000 0.01138 0.01102 -0.09450 D8 2.91704 -0.00113 0.00000 -0.01251 -0.01397 2.90307 D9 -3.09439 0.00086 0.00000 -0.00199 -0.00118 -3.09557 D10 -0.07183 -0.00107 0.00000 -0.02588 -0.02618 -0.09801 D11 -0.22872 -0.00438 0.00000 -0.03800 -0.03812 -0.26684 D12 -2.34566 -0.00278 0.00000 -0.02926 -0.02834 -2.37401 D13 1.90148 -0.00182 0.00000 -0.01696 -0.01606 1.88541 D14 -3.00175 -0.00288 0.00000 -0.02726 -0.02839 -3.03014 D15 1.16448 -0.00128 0.00000 -0.01852 -0.01861 1.14588 D16 -0.87156 -0.00032 0.00000 -0.00623 -0.00633 -0.87789 D17 1.52104 -0.00516 0.00000 -0.04782 -0.05050 1.47055 D18 -0.59590 -0.00357 0.00000 -0.03908 -0.04072 -0.63662 D19 -2.63195 -0.00261 0.00000 -0.02678 -0.02844 -2.66039 D20 1.09975 0.00500 0.00000 -0.06597 -0.06712 1.03263 D21 -0.86804 0.00299 0.00000 -0.07140 -0.07020 -0.93824 D22 -2.96635 0.00267 0.00000 -0.07079 -0.06877 -3.03512 D23 -3.08666 0.00294 0.00000 -0.05963 -0.06119 3.13533 D24 1.22873 0.00093 0.00000 -0.06506 -0.06427 1.16447 D25 -0.86958 0.00060 0.00000 -0.06445 -0.06284 -0.93242 D26 -1.05033 0.00574 0.00000 -0.04746 -0.04867 -1.09899 D27 -3.01811 0.00373 0.00000 -0.05289 -0.05174 -3.06986 D28 1.16676 0.00341 0.00000 -0.05228 -0.05032 1.11644 D29 2.97331 -0.00287 0.00000 -0.03722 -0.03767 2.93565 D30 -0.04264 -0.00145 0.00000 -0.02089 -0.02142 -0.06406 D31 -0.62427 -0.00222 0.00000 -0.02134 -0.02188 -0.64616 D32 2.64297 -0.00080 0.00000 -0.00500 -0.00564 2.63733 D33 1.17193 -0.00008 0.00000 0.03909 0.03865 1.21058 D34 -1.84402 0.00135 0.00000 0.05542 0.05490 -1.78912 D35 3.09382 -0.00273 0.00000 -0.00459 -0.00509 3.08872 D36 -1.15299 -0.00293 0.00000 -0.00248 -0.00282 -1.15581 D37 0.92259 -0.00336 0.00000 -0.01338 -0.01299 0.90960 D38 -0.47755 -0.00164 0.00000 0.00383 0.00284 -0.47471 D39 1.55882 -0.00184 0.00000 0.00594 0.00512 1.56394 D40 -2.64878 -0.00227 0.00000 -0.00496 -0.00506 -2.65384 D41 1.28709 0.00256 0.00000 0.05321 0.05551 1.34261 D42 -2.95971 0.00237 0.00000 0.05532 0.05779 -2.90192 D43 -0.88413 0.00193 0.00000 0.04442 0.04762 -0.83652 D44 1.04535 0.00128 0.00000 -0.11702 -0.11517 0.93018 D45 -0.90926 0.00084 0.00000 -0.11320 -0.11016 -1.01943 D46 3.13445 0.00228 0.00000 -0.09410 -0.09166 3.04279 D47 -1.10797 -0.00001 0.00000 -0.09816 -0.09926 -1.20723 D48 -3.06258 -0.00046 0.00000 -0.09434 -0.09425 3.12635 D49 0.98113 0.00099 0.00000 -0.07524 -0.07575 0.90538 D50 3.13001 -0.00249 0.00000 -0.15501 -0.15684 2.97317 D51 1.17539 -0.00294 0.00000 -0.15118 -0.15183 1.02356 D52 -1.06408 -0.00149 0.00000 -0.13209 -0.13333 -1.19741 D53 -0.44660 -0.00029 0.00000 0.00610 0.00698 -0.43962 D54 1.67578 0.00164 0.00000 0.01405 0.01370 1.68948 D55 -2.57518 -0.00077 0.00000 -0.00747 -0.00766 -2.58284 D56 -2.62935 0.00035 0.00000 -0.00038 0.00077 -2.62858 D57 -0.50698 0.00229 0.00000 0.00757 0.00750 -0.49948 D58 1.52525 -0.00012 0.00000 -0.01395 -0.01387 1.51138 D59 1.60609 -0.00033 0.00000 -0.00523 -0.00429 1.60180 D60 -2.55473 0.00161 0.00000 0.00273 0.00244 -2.55229 D61 -0.52250 -0.00080 0.00000 -0.01880 -0.01893 -0.54143 D62 -1.99523 -0.00093 0.00000 -0.04355 -0.04059 -2.03583 D63 1.15510 -0.00092 0.00000 -0.08340 -0.08126 1.07384 D64 0.00135 0.00016 0.00000 -0.05513 -0.05532 -0.05397 D65 -3.13150 0.00017 0.00000 -0.09499 -0.09599 3.05570 D66 2.64532 0.00017 0.00000 -0.03270 -0.03195 2.61338 D67 -0.48752 0.00019 0.00000 -0.07256 -0.07262 -0.56014 D68 -0.14237 0.00385 0.00000 0.12945 0.13054 -0.01183 D69 1.82904 0.00119 0.00000 0.06901 0.07070 1.89974 D70 -1.85246 -0.00003 0.00000 0.02667 0.02934 -1.82312 D71 -2.02728 0.00370 0.00000 0.13086 0.13057 -1.89672 D72 -0.05587 0.00103 0.00000 0.07042 0.07073 0.01485 D73 2.54581 -0.00018 0.00000 0.02809 0.02937 2.57518 D74 1.65658 0.00275 0.00000 0.09357 0.09307 1.74965 D75 -2.65519 0.00009 0.00000 0.03313 0.03323 -2.62197 D76 -0.05351 -0.00113 0.00000 -0.00921 -0.00813 -0.06164 D77 0.05746 -0.00150 0.00000 0.01377 0.01455 0.07202 D78 -3.09109 -0.00151 0.00000 0.04552 0.04688 -3.04421 D79 2.02637 0.00108 0.00000 -0.03783 -0.04101 1.98536 D80 -1.11032 0.00119 0.00000 -0.01995 -0.02287 -1.13319 D81 0.09359 -0.00218 0.00000 -0.06533 -0.06494 0.02865 D82 -3.04309 -0.00207 0.00000 -0.04745 -0.04680 -3.08990 D83 -2.55266 0.00032 0.00000 -0.01897 -0.01791 -2.57057 D84 0.59384 0.00043 0.00000 -0.00110 0.00023 0.59407 D85 -0.09230 0.00211 0.00000 0.03100 0.03001 -0.06230 D86 3.04544 0.00202 0.00000 0.01696 0.01575 3.06118 Item Value Threshold Converged? Maximum Force 0.034347 0.000450 NO RMS Force 0.004242 0.000300 NO Maximum Displacement 0.484796 0.001800 NO RMS Displacement 0.094374 0.001200 NO Predicted change in Energy=-1.015056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947410 1.487976 -0.316546 2 6 0 3.240067 1.168396 0.035805 3 6 0 2.566172 3.800431 -0.032939 4 6 0 1.588568 2.854171 -0.418763 5 1 0 1.220592 0.732157 -0.652227 6 1 0 0.656014 3.177384 -0.901276 7 1 0 2.455504 4.870983 -0.253207 8 1 0 3.568184 0.118903 -0.057272 9 6 0 3.408787 3.411484 1.140023 10 1 0 4.194317 4.178621 1.356125 11 1 0 2.714722 3.378731 2.027349 12 6 0 4.035999 2.036984 0.968485 13 1 0 5.082436 2.173094 0.581279 14 1 0 4.146927 1.525595 1.961062 15 6 0 3.843287 3.353291 -1.741015 16 6 0 2.881035 3.524016 -2.864714 17 6 0 4.180463 1.989589 -1.710737 18 8 0 2.713928 2.293040 -3.525865 19 8 0 2.219186 4.457883 -3.290472 20 6 0 3.450113 1.322004 -2.819504 21 1 0 5.154352 1.596830 -1.406852 22 8 0 3.341171 0.172115 -3.214872 23 1 0 4.481744 4.178363 -1.418143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377404 0.000000 3 C 2.410549 2.717805 0.000000 4 C 1.416228 2.403313 1.414205 0.000000 5 H 1.101003 2.177607 3.407111 2.166299 0.000000 6 H 2.205382 3.404626 2.188812 1.098609 2.521886 7 H 3.421536 3.795816 1.098566 2.201481 4.337523 8 H 2.137403 1.103522 3.815529 3.395768 2.498248 9 C 2.820833 2.505834 1.495700 2.460408 3.896043 10 H 3.884068 3.422760 2.173334 3.419696 4.975402 11 H 3.107662 3.021227 2.108242 2.743510 4.051778 12 C 2.512950 1.502613 2.504593 2.929534 3.500828 13 H 3.332247 2.168245 3.058934 3.697440 4.302520 14 H 3.166511 2.157916 3.413167 3.738165 4.002782 15 C 3.017095 2.880057 2.179100 2.661057 3.864496 16 C 3.392679 3.753779 2.862602 2.846373 3.930222 17 C 2.679908 2.146884 2.949591 3.022353 3.385619 18 O 3.396381 3.771888 3.807175 3.351922 3.595025 19 O 4.211703 4.788219 3.341281 3.349072 4.673174 20 C 2.924117 2.867142 3.832609 3.402417 3.164770 21 H 3.388966 2.435016 3.666356 3.907945 4.097754 22 O 3.474817 3.401426 4.887739 4.252442 3.373077 23 H 3.856753 3.565897 2.393958 3.335073 4.806045 6 7 8 9 10 6 H 0.000000 7 H 2.554689 0.000000 8 H 4.306667 4.884538 0.000000 9 C 3.435034 2.231586 3.507137 0.000000 10 H 4.314848 2.468356 4.344081 1.119042 0.000000 11 H 3.585479 2.737690 3.962388 1.127008 1.810958 12 C 4.027507 3.467283 2.224873 1.520550 2.182186 13 H 4.774911 3.856909 2.630667 2.155668 2.326215 14 H 4.807063 4.353794 2.527330 2.185300 2.721533 15 C 3.300729 2.538288 3.656766 2.914199 3.224386 16 C 2.987635 2.969069 4.466397 4.040928 4.468635 17 C 3.806288 3.660917 2.570661 3.277819 3.767983 18 O 3.450440 4.174070 4.181837 4.848118 5.438822 19 O 3.129128 3.074326 5.576749 4.705250 5.056677 20 C 3.863809 4.491145 3.015181 4.477218 5.113704 21 H 4.794663 4.397131 2.553735 3.581415 3.901455 22 O 4.646981 5.624520 3.166198 5.428001 6.137911 23 H 3.988147 2.437713 4.377873 2.878115 2.789117 11 12 13 14 15 11 H 0.000000 12 C 2.160382 0.000000 13 H 3.025021 1.124049 0.000000 14 H 2.343015 1.122066 1.788361 0.000000 15 C 3.933812 3.018476 2.884685 4.139813 0.000000 16 C 4.897045 4.270670 4.306510 5.374410 1.489220 17 C 4.248694 2.683532 2.469933 3.701152 1.405094 18 O 5.658349 4.691761 4.742663 5.722659 2.363318 19 O 5.448793 5.224967 5.330002 6.316099 2.501728 20 C 5.316287 3.899143 3.867061 4.835371 2.333206 21 H 4.573916 2.662081 2.071212 3.516081 2.217141 22 O 6.177030 4.632602 4.631057 5.410309 3.541787 23 H 3.953883 3.237311 2.894758 4.309096 1.092070 16 17 18 19 20 16 C 0.000000 17 C 2.318328 0.000000 18 O 1.407247 2.353189 0.000000 19 O 1.221238 3.526280 2.233097 0.000000 20 C 2.274808 1.486084 1.408484 3.401578 0.000000 21 H 3.317737 1.093190 3.306144 4.510969 2.230593 22 O 3.401408 2.504006 2.233489 4.430843 1.220831 23 H 2.254553 2.228702 3.334982 2.950070 3.344677 21 22 23 21 H 0.000000 22 O 2.930251 0.000000 23 H 2.667741 4.536426 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 6 0 -0.841004 0.688848 1.418941 2 6 0 -1.257658 1.380509 0.303034 3 6 0 -1.381253 -1.333311 0.223219 4 6 0 -0.838418 -0.726835 1.379720 5 1 0 -0.384124 1.186526 2.288300 6 1 0 -0.319637 -1.330011 2.137340 7 1 0 -1.252724 -2.404411 0.015679 8 1 0 -1.093153 2.471082 0.266312 9 6 0 -2.572903 -0.645611 -0.363429 10 1 0 -2.916452 -1.145793 -1.303667 11 1 0 -3.399362 -0.748410 0.395877 12 6 0 -2.322857 0.834598 -0.605359 13 1 0 -2.028723 0.970890 -1.681647 14 1 0 -3.269703 1.422574 -0.475751 15 6 0 0.260945 -0.663338 -1.042798 16 6 0 1.432641 -1.172204 -0.277319 17 6 0 0.331175 0.739025 -0.990496 18 8 0 2.214757 -0.084886 0.154400 19 8 0 1.818785 -2.280571 0.060076 20 6 0 1.547866 1.098878 -0.216795 21 1 0 -0.006912 1.408275 -1.786025 22 8 0 2.054283 2.142814 0.162898 23 1 0 -0.183011 -1.252933 -1.847720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758954 0.8454629 0.6419511 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 468.0503754363 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.020753 -0.009279 0.010764 Ang= -2.88 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) = -0.445631250458E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 6 -0.025723229 0.026493827 -0.004241253 2 6 0.018399711 -0.003933789 0.007949520 3 6 -0.014187599 -0.018385282 -0.004604909 4 6 0.018978037 -0.001270038 0.007689218 5 1 0.002649611 -0.001507314 -0.001347641 6 1 0.000703320 -0.002156716 -0.000616852 7 1 -0.001865634 -0.000127769 0.000395698 8 1 0.002610938 0.000738011 0.000351648 9 6 0.000023938 -0.000107807 -0.004085346 10 1 0.000561955 -0.000239596 -0.001385574 11 1 0.001097492 0.001768629 0.001116943 12 6 -0.000553372 -0.000080184 -0.006079231 13 1 0.000776273 -0.002331698 0.000659280 14 1 -0.003629028 0.000036755 0.000448594 15 6 -0.000880640 0.004701275 0.001941564 16 6 -0.003695343 0.004152651 0.001132145 17 6 0.007535919 -0.004629672 -0.000331892 18 8 -0.002112313 -0.000128220 0.000236526 19 8 0.001727465 0.000396037 -0.001482236 20 6 -0.003674927 -0.002538091 -0.000508907 21 1 -0.000127558 -0.002374343 0.002482352 22 8 0.001663954 0.001053470 -0.000567042 23 1 -0.000278970 0.000469862 0.000847396 ------------------------------------------------------------------- Cartesian Forces: Max 0.026493827 RMS 0.006674599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017071004 RMS 0.002790527 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 --- -0.11315 -0.00698 0.00217 0.00428 0.00609 Eigenvalues --- 0.00671 0.01106 0.01445 0.01569 0.01720 Eigenvalues --- 0.02071 0.02466 0.02995 0.03054 0.03274 Eigenvalues --- 0.03448 0.03543 0.03607 0.03647 0.03757 Eigenvalues --- 0.04007 0.04169 0.04376 0.04604 0.04830 Eigenvalues --- 0.05218 0.06194 0.06586 0.06815 0.07222 Eigenvalues --- 0.07347 0.09026 0.09739 0.10205 0.11693 Eigenvalues --- 0.13044 0.13594 0.15104 0.17438 0.19255 Eigenvalues --- 0.25965 0.27423 0.28303 0.30637 0.31445 Eigenvalues --- 0.31971 0.32243 0.32335 0.32409 0.32682 Eigenvalues --- 0.33423 0.34003 0.35307 0.36558 0.36992 Eigenvalues --- 0.38759 0.40400 0.41122 0.47020 0.49146 Eigenvalues --- 0.55298 1.29136 1.37129 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.62566 0.46901 -0.30512 0.17095 -0.15935 R1 D84 D74 D70 D66 1 -0.14256 -0.11933 -0.11084 0.10583 0.10559 RFO step: Lambda0=2.739409357D-04 Lambda=-8.74357888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09461211 RMS(Int)= 0.00397939 Iteration 2 RMS(Cart)= 0.00527286 RMS(Int)= 0.00090669 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00090665 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60292 0.01707 0.00000 0.08428 0.08488 2.68780 R2 2.67628 -0.01636 0.00000 -0.03147 -0.03134 2.64495 R3 2.08059 -0.00030 0.00000 -0.00031 -0.00031 2.08029 R4 2.08535 0.00004 0.00000 -0.00721 -0.00721 2.07814 R5 2.83953 -0.00827 0.00000 -0.04018 -0.03986 2.79966 R6 4.05702 -0.00217 0.00000 0.04080 0.04140 4.09842 R7 2.67246 -0.01665 0.00000 -0.08695 -0.08748 2.58498 R8 2.07599 -0.00002 0.00000 0.00464 0.00464 2.08063 R9 2.82646 -0.00232 0.00000 -0.01843 -0.01889 2.80758 R10 4.11790 -0.00244 0.00000 0.00458 0.00393 4.12183 R11 2.07607 -0.00096 0.00000 0.00554 0.00554 2.08161 R12 2.11468 -0.00004 0.00000 0.00071 0.00071 2.11540 R13 2.12974 0.00015 0.00000 0.00442 0.00442 2.13415 R14 2.87342 -0.00107 0.00000 -0.00529 -0.00508 2.86834 R15 2.12414 0.00021 0.00000 0.00086 0.00086 2.12500 R16 2.12040 0.00002 0.00000 0.00579 0.00579 2.12619 R17 2.81422 0.00162 0.00000 -0.00122 -0.00116 2.81306 R18 2.65524 0.00504 0.00000 0.02305 0.02208 2.67732 R19 2.06371 0.00044 0.00000 0.00148 0.00148 2.06520 R20 2.65931 0.00130 0.00000 0.00398 0.00469 2.66401 R21 2.30780 -0.00012 0.00000 -0.00051 -0.00051 2.30729 R22 2.80829 0.00288 0.00000 0.00748 0.00705 2.81534 R23 2.06583 0.00143 0.00000 0.00202 0.00202 2.06785 R24 2.66165 0.00221 0.00000 0.00820 0.00864 2.67029 R25 2.30704 -0.00096 0.00000 -0.00102 -0.00102 2.30602 A1 2.07153 -0.00056 0.00000 0.01658 0.01597 2.08750 A2 2.13915 -0.00253 0.00000 -0.04818 -0.04795 2.09120 A3 2.06344 0.00305 0.00000 0.02671 0.02637 2.08981 A4 2.06931 0.00336 0.00000 0.03902 0.03893 2.10825 A5 2.11972 -0.00289 0.00000 -0.04351 -0.04403 2.07570 A6 1.68527 -0.00141 0.00000 -0.01695 -0.01751 1.66776 A7 2.03153 -0.00023 0.00000 0.00547 0.00620 2.03773 A8 1.73647 -0.00074 0.00000 0.02528 0.02626 1.76273 A9 1.62265 0.00132 0.00000 -0.01258 -0.01469 1.60796 A10 2.12670 -0.00125 0.00000 0.00492 0.00496 2.13166 A11 2.01461 0.00158 0.00000 0.03592 0.03504 2.04966 A12 1.62481 0.00260 0.00000 -0.01931 -0.01978 1.60503 A13 2.05715 -0.00032 0.00000 -0.02460 -0.02438 2.03277 A14 1.67281 -0.00070 0.00000 -0.00625 -0.00522 1.66759 A15 1.80409 -0.00202 0.00000 -0.01092 -0.01179 1.79230 A16 2.03826 0.00407 0.00000 0.01755 0.01600 2.05426 A17 2.13009 -0.00384 0.00000 -0.03957 -0.03896 2.09113 A18 2.10570 -0.00015 0.00000 0.01759 0.01792 2.12362 A19 1.94834 0.00012 0.00000 -0.00301 -0.00169 1.94665 A20 1.85257 -0.00106 0.00000 -0.00876 -0.00828 1.84429 A21 1.95949 0.00151 0.00000 0.02989 0.02641 1.98590 A22 1.87568 -0.00002 0.00000 -0.01010 -0.01063 1.86505 A23 1.93041 -0.00046 0.00000 0.00633 0.00665 1.93706 A24 1.89292 -0.00020 0.00000 -0.01748 -0.01594 1.87698 A25 1.95418 -0.00215 0.00000 0.02887 0.02660 1.98078 A26 1.92762 -0.00105 0.00000 -0.01457 -0.01521 1.91241 A27 1.91558 0.00107 0.00000 -0.01820 -0.01691 1.89867 A28 1.88958 0.00322 0.00000 0.02550 0.02631 1.91589 A29 1.93154 -0.00108 0.00000 -0.03076 -0.03001 1.90153 A30 1.84198 0.00014 0.00000 0.00814 0.00788 1.84986 A31 1.76119 -0.00165 0.00000 -0.01771 -0.01607 1.74511 A32 1.89959 -0.00055 0.00000 -0.01779 -0.02072 1.87886 A33 1.52665 0.00131 0.00000 -0.01178 -0.01083 1.51582 A34 1.85728 0.00149 0.00000 0.01794 0.01725 1.87453 A35 2.11091 -0.00110 0.00000 0.00326 0.00309 2.11399 A36 2.19764 -0.00015 0.00000 0.00229 0.00222 2.19986 A37 1.90811 -0.00096 0.00000 -0.01337 -0.01413 1.89397 A38 2.34746 0.00069 0.00000 0.01045 0.01084 2.35829 A39 2.02724 0.00028 0.00000 0.00274 0.00309 2.03033 A40 1.85840 -0.00244 0.00000 0.02105 0.01773 1.87613 A41 1.79247 0.00198 0.00000 -0.06080 -0.05918 1.73330 A42 1.59746 -0.00066 0.00000 -0.02733 -0.02677 1.57069 A43 1.87756 -0.00213 0.00000 -0.01836 -0.01895 1.85861 A44 2.17543 0.00245 0.00000 0.04715 0.04737 2.22280 A45 2.07582 0.00052 0.00000 0.00953 0.00767 2.08349 A46 1.88113 0.00116 0.00000 0.01025 0.00964 1.89077 A47 1.89794 0.00043 0.00000 0.00556 0.00402 1.90196 A48 2.35831 -0.00052 0.00000 -0.01079 -0.01010 2.34822 A49 2.02673 0.00009 0.00000 0.00558 0.00627 2.03301 D1 -2.95547 -0.00028 0.00000 -0.01537 -0.01491 -2.97038 D2 0.57231 -0.00099 0.00000 -0.01997 -0.01963 0.55268 D3 -1.13035 -0.00110 0.00000 0.01427 0.01568 -1.11467 D4 0.03917 -0.00031 0.00000 -0.05226 -0.05163 -0.01246 D5 -2.71623 -0.00102 0.00000 -0.05687 -0.05635 -2.77258 D6 1.86430 -0.00113 0.00000 -0.02262 -0.02105 1.84325 D7 -0.09450 -0.00022 0.00000 0.01983 0.01986 -0.07464 D8 2.90307 0.00045 0.00000 -0.01311 -0.01317 2.88990 D9 -3.09557 0.00027 0.00000 0.06147 0.06287 -3.03271 D10 -0.09801 0.00094 0.00000 0.02852 0.02984 -0.06817 D11 -0.26684 0.00232 0.00000 -0.05274 -0.05269 -0.31953 D12 -2.37401 0.00040 0.00000 -0.09453 -0.09390 -2.46791 D13 1.88541 0.00021 0.00000 -0.08523 -0.08515 1.80027 D14 -3.03014 0.00085 0.00000 -0.06461 -0.06471 -3.09485 D15 1.14588 -0.00107 0.00000 -0.10640 -0.10592 1.03996 D16 -0.87789 -0.00125 0.00000 -0.09709 -0.09716 -0.97505 D17 1.47055 0.00104 0.00000 -0.08746 -0.08767 1.38288 D18 -0.63662 -0.00088 0.00000 -0.12925 -0.12888 -0.76550 D19 -2.66039 -0.00107 0.00000 -0.11995 -0.12012 -2.78051 D20 1.03263 -0.00393 0.00000 -0.14523 -0.14504 0.88759 D21 -0.93824 -0.00150 0.00000 -0.10737 -0.10603 -1.04427 D22 -3.03512 -0.00218 0.00000 -0.09988 -0.10015 -3.13527 D23 3.13533 -0.00097 0.00000 -0.10322 -0.10307 3.03226 D24 1.16447 0.00145 0.00000 -0.06536 -0.06407 1.10040 D25 -0.93242 0.00078 0.00000 -0.05787 -0.05818 -0.99060 D26 -1.09899 -0.00104 0.00000 -0.09666 -0.09625 -1.19525 D27 -3.06986 0.00139 0.00000 -0.05880 -0.05725 -3.12710 D28 1.11644 0.00072 0.00000 -0.05131 -0.05136 1.06508 D29 2.93565 0.00147 0.00000 0.00558 0.00468 2.94033 D30 -0.06406 0.00113 0.00000 0.04306 0.04334 -0.02072 D31 -0.64616 0.00147 0.00000 0.03966 0.04008 -0.60607 D32 2.63733 0.00113 0.00000 0.07714 0.07873 2.71606 D33 1.21058 0.00083 0.00000 0.02455 0.02282 1.23341 D34 -1.78912 0.00050 0.00000 0.06203 0.06148 -1.72764 D35 3.08872 0.00060 0.00000 -0.08401 -0.08468 3.00404 D36 -1.15581 0.00002 0.00000 -0.10285 -0.10303 -1.25884 D37 0.90960 -0.00005 0.00000 -0.11305 -0.11318 0.79642 D38 -0.47471 0.00032 0.00000 -0.04433 -0.04460 -0.51932 D39 1.56394 -0.00026 0.00000 -0.06317 -0.06296 1.50098 D40 -2.65384 -0.00033 0.00000 -0.07337 -0.07310 -2.72694 D41 1.34261 -0.00186 0.00000 -0.06769 -0.06645 1.27616 D42 -2.90192 -0.00244 0.00000 -0.08653 -0.08481 -2.98673 D43 -0.83652 -0.00250 0.00000 -0.09673 -0.09495 -0.93147 D44 0.93018 0.00031 0.00000 -0.11911 -0.11919 0.81099 D45 -1.01943 -0.00042 0.00000 -0.12508 -0.12448 -1.14391 D46 3.04279 -0.00066 0.00000 -0.11926 -0.11891 2.92388 D47 -1.20723 0.00126 0.00000 -0.12028 -0.12071 -1.32794 D48 3.12635 0.00053 0.00000 -0.12625 -0.12600 3.00035 D49 0.90538 0.00029 0.00000 -0.12043 -0.12043 0.78495 D50 2.97317 0.00236 0.00000 -0.08929 -0.09039 2.88278 D51 1.02356 0.00163 0.00000 -0.09525 -0.09568 0.92788 D52 -1.19741 0.00139 0.00000 -0.08943 -0.09011 -1.28752 D53 -0.43962 0.00157 0.00000 0.12890 0.12987 -0.30974 D54 1.68948 0.00106 0.00000 0.14651 0.14724 1.83672 D55 -2.58284 0.00249 0.00000 0.15417 0.15490 -2.42795 D56 -2.62858 0.00062 0.00000 0.10549 0.10619 -2.52239 D57 -0.49948 0.00012 0.00000 0.12310 0.12356 -0.37592 D58 1.51138 0.00154 0.00000 0.13076 0.13122 1.64260 D59 1.60180 0.00102 0.00000 0.12457 0.12476 1.72656 D60 -2.55229 0.00052 0.00000 0.14218 0.14213 -2.41016 D61 -0.54143 0.00194 0.00000 0.14984 0.14979 -0.39164 D62 -2.03583 0.00109 0.00000 -0.01641 -0.01425 -2.05008 D63 1.07384 0.00152 0.00000 -0.02386 -0.02201 1.05184 D64 -0.05397 0.00032 0.00000 -0.03701 -0.03785 -0.09181 D65 3.05570 0.00075 0.00000 -0.04446 -0.04560 3.01010 D66 2.61338 0.00079 0.00000 0.00770 0.00778 2.62115 D67 -0.56014 0.00123 0.00000 0.00024 0.00002 -0.56012 D68 -0.01183 -0.00218 0.00000 0.12273 0.12298 0.11115 D69 1.89974 -0.00192 0.00000 0.05534 0.05583 1.95556 D70 -1.82312 -0.00057 0.00000 0.11953 0.12063 -1.70249 D71 -1.89672 -0.00075 0.00000 0.14219 0.14236 -1.75436 D72 0.01485 -0.00048 0.00000 0.07481 0.07520 0.09005 D73 2.57518 0.00086 0.00000 0.13900 0.14001 2.71519 D74 1.74965 -0.00096 0.00000 0.09391 0.09322 1.84287 D75 -2.62197 -0.00069 0.00000 0.02653 0.02607 -2.59590 D76 -0.06164 0.00066 0.00000 0.09072 0.09087 0.02923 D77 0.07202 0.00001 0.00000 -0.01877 -0.01829 0.05372 D78 -3.04421 -0.00034 0.00000 -0.01307 -0.01242 -3.05663 D79 1.98536 -0.00213 0.00000 -0.09892 -0.09945 1.88591 D80 -1.13319 -0.00214 0.00000 -0.11922 -0.11992 -1.25311 D81 0.02865 0.00051 0.00000 -0.08917 -0.08849 -0.05984 D82 -3.08990 0.00051 0.00000 -0.10946 -0.10896 3.08433 D83 -2.57057 -0.00157 0.00000 -0.16451 -0.16362 -2.73419 D84 0.59407 -0.00158 0.00000 -0.18481 -0.18409 0.40998 D85 -0.06230 -0.00037 0.00000 0.06444 0.06474 0.00244 D86 3.06118 -0.00038 0.00000 0.08014 0.08080 -3.14121 Item Value Threshold Converged? Maximum Force 0.017071 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.436831 0.001800 NO RMS Displacement 0.094176 0.001200 NO Predicted change in Energy=-7.573354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921346 1.562836 -0.362932 2 6 0 3.229053 1.147945 0.012260 3 6 0 2.582656 3.810293 -0.013934 4 6 0 1.617796 2.928120 -0.416426 5 1 0 1.211143 0.829041 -0.774039 6 1 0 0.701643 3.265884 -0.926300 7 1 0 2.499283 4.892879 -0.196452 8 1 0 3.538149 0.097749 -0.092140 9 6 0 3.467915 3.393473 1.104054 10 1 0 4.304763 4.120728 1.258607 11 1 0 2.825544 3.431257 2.032146 12 6 0 3.996470 1.976863 0.970834 13 1 0 5.078418 2.001687 0.665416 14 1 0 3.970715 1.480828 1.980389 15 6 0 3.803384 3.393391 -1.772785 16 6 0 2.761330 3.465834 -2.833360 17 6 0 4.230315 2.045032 -1.689612 18 8 0 2.662949 2.202615 -3.451373 19 8 0 1.993447 4.326209 -3.234445 20 6 0 3.539305 1.314094 -2.788606 21 1 0 5.191099 1.674399 -1.319571 22 8 0 3.572332 0.168551 -3.207835 23 1 0 4.391924 4.272333 -1.498171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422323 0.000000 3 C 2.368585 2.739821 0.000000 4 C 1.399645 2.439046 1.367912 0.000000 5 H 1.100841 2.189047 3.368482 2.167807 0.000000 6 H 2.169201 3.428464 2.160324 1.101540 2.494189 7 H 3.383920 3.821080 1.101024 2.164644 4.302056 8 H 2.198604 1.099705 3.834328 3.435684 2.532732 9 C 2.809833 2.508280 1.485706 2.439540 3.898277 10 H 3.853944 3.398231 2.163651 3.383466 4.953518 11 H 3.169381 3.075105 2.095020 2.776204 4.153612 12 C 2.501298 1.481519 2.515970 2.913326 3.481396 13 H 3.349208 2.139074 3.156169 3.742268 4.289865 14 H 3.114129 2.129415 3.366072 3.657268 3.953092 15 C 2.980048 2.925452 2.181179 2.613997 3.780621 16 C 3.229550 3.699855 2.846004 2.727339 3.687352 17 C 2.706276 2.168792 2.939188 3.037450 3.381169 18 O 3.240024 3.664635 3.795664 3.290836 3.341042 19 O 3.985851 4.708415 3.314366 3.168121 4.346927 20 C 2.926356 2.822891 3.852920 3.453189 3.116744 21 H 3.408649 2.429105 3.615343 3.893068 4.105153 22 O 3.572570 3.383203 4.943961 4.384905 3.454681 23 H 3.838476 3.659983 2.385350 3.266936 4.743205 6 7 8 9 10 6 H 0.000000 7 H 2.532054 0.000000 8 H 4.333436 4.907484 0.000000 9 C 3.433785 2.208570 3.506796 0.000000 10 H 4.299657 2.444007 4.312375 1.119420 0.000000 11 H 3.645642 2.685039 4.016550 1.129345 1.806052 12 C 4.014545 3.479550 2.207044 1.517861 2.184952 13 H 4.825755 3.969099 2.563455 2.173291 2.332542 14 H 4.724627 4.306488 2.528913 2.163095 2.757105 15 C 3.217700 2.536527 3.708932 2.896333 3.157488 16 C 2.814102 3.009719 4.411546 4.000966 4.422133 17 C 3.811122 3.651881 2.612073 3.194389 3.606391 18 O 3.369460 4.225969 4.059665 4.776822 5.344026 19 O 2.849663 3.131515 5.489997 4.676176 5.056868 20 C 3.915354 4.539670 2.958112 4.413810 4.984280 21 H 4.779404 4.343487 2.593195 3.434900 3.662938 22 O 4.799972 5.704308 3.116687 5.385482 6.008765 23 H 3.867577 2.379421 4.486983 2.897890 2.762318 11 12 13 14 15 11 H 0.000000 12 C 2.147722 0.000000 13 H 2.997842 1.124503 0.000000 14 H 2.262358 1.125130 1.796511 0.000000 15 C 3.928753 3.093748 3.083404 4.215710 0.000000 16 C 4.866053 4.267844 4.444554 5.345563 1.488605 17 C 4.212657 2.671573 2.503461 3.722181 1.416779 18 O 5.621830 4.624408 4.777323 5.633406 2.352913 19 O 5.406505 5.216885 5.489022 6.261012 2.506486 20 C 5.313330 3.844691 3.843426 4.791370 2.329186 21 H 4.462779 2.600880 2.014941 3.523711 2.255236 22 O 6.217744 4.572872 4.542109 5.366419 3.537280 23 H 3.952732 3.394341 3.210641 4.479989 1.092855 16 17 18 19 20 16 C 0.000000 17 C 2.341955 0.000000 18 O 1.409731 2.363317 0.000000 19 O 1.220966 3.548782 2.237173 0.000000 20 C 2.288500 1.489816 1.413056 3.414862 0.000000 21 H 3.377066 1.094260 3.348900 4.574256 2.239711 22 O 3.416143 2.501824 2.241361 4.447438 1.220292 23 H 2.256548 2.241348 3.329878 2.961460 3.338167 21 22 23 21 H 0.000000 22 O 2.907495 0.000000 23 H 2.723938 4.520587 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 6 0 -0.758004 0.471211 1.476469 2 6 0 -1.179849 1.379009 0.466048 3 6 0 -1.431068 -1.322312 0.083467 4 6 0 -0.849368 -0.906928 1.249771 5 1 0 -0.205825 0.845088 2.352349 6 1 0 -0.315231 -1.607341 1.911215 7 1 0 -1.377135 -2.367650 -0.258021 8 1 0 -0.971448 2.455242 0.553473 9 6 0 -2.554727 -0.508966 -0.448679 10 1 0 -2.862123 -0.850841 -1.469331 11 1 0 -3.427652 -0.707255 0.239874 12 6 0 -2.289816 0.985515 -0.432859 13 1 0 -2.074813 1.344801 -1.476504 14 1 0 -3.225632 1.519045 -0.108035 15 6 0 0.265435 -0.626825 -1.097938 16 6 0 1.386829 -1.176848 -0.288066 17 6 0 0.315763 0.784770 -0.987802 18 8 0 2.161252 -0.101518 0.192847 19 8 0 1.737544 -2.294046 0.057804 20 6 0 1.546667 1.104793 -0.211909 21 1 0 -0.079458 1.520447 -1.694898 22 8 0 2.099735 2.138063 0.128066 23 1 0 -0.160094 -1.192052 -1.930870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2710963 0.8656888 0.6492495 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 469.3151806984 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 -0.033363 -0.003854 0.011014 Ang= -4.05 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) = -0.444057147196E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 6 0.023407919 -0.018090512 0.006379300 2 6 -0.035759319 0.014806036 -0.009811880 3 6 0.014840368 0.019747144 0.007240495 4 6 -0.017795543 -0.021125269 -0.008882189 5 1 0.000963274 -0.000169856 0.000290308 6 1 -0.000783468 -0.000007977 0.000227125 7 1 -0.001941834 0.000932295 0.000191141 8 1 -0.000746411 0.000431651 -0.002413341 9 6 0.002643748 0.001355171 0.004827294 10 1 0.001235280 -0.000730002 -0.001810820 11 1 0.001131896 0.002235657 0.001055124 12 6 0.007811722 0.000916329 0.004351993 13 1 0.000946656 0.000016569 0.002770143 14 1 -0.000842423 -0.000290081 0.000464411 15 6 0.009185042 -0.008124003 0.005258667 16 6 0.001622529 -0.004439106 0.000663331 17 6 -0.003379193 0.009168113 -0.010116130 18 8 0.000257536 -0.001887826 0.000047533 19 8 0.002381231 0.000069517 -0.001655263 20 6 -0.003433089 0.003063601 0.001893714 21 1 -0.000878567 0.001957358 -0.000646936 22 8 -0.000500344 0.000816433 -0.000944893 23 1 -0.000367010 -0.000651241 0.000620872 ------------------------------------------------------------------- Cartesian Forces: Max 0.035759319 RMS 0.008170249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027232475 RMS 0.003788405 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 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 --- -0.11393 -0.00985 0.00204 0.00419 0.00559 Eigenvalues --- 0.00688 0.01145 0.01552 0.01717 0.01745 Eigenvalues --- 0.02100 0.02492 0.03032 0.03125 0.03261 Eigenvalues --- 0.03480 0.03594 0.03625 0.03658 0.03766 Eigenvalues --- 0.04060 0.04170 0.04443 0.04693 0.04862 Eigenvalues --- 0.05511 0.06210 0.06598 0.06956 0.07218 Eigenvalues --- 0.07339 0.09019 0.09810 0.10191 0.11853 Eigenvalues --- 0.13052 0.13558 0.15168 0.17366 0.19337 Eigenvalues --- 0.26058 0.27834 0.28809 0.30897 0.31435 Eigenvalues --- 0.31942 0.32245 0.32336 0.32416 0.32746 Eigenvalues --- 0.33476 0.34127 0.36028 0.36630 0.37055 Eigenvalues --- 0.38848 0.40523 0.41116 0.47044 0.49488 Eigenvalues --- 0.55255 1.29133 1.37111 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 0.62041 0.47018 -0.30502 0.17049 -0.15470 R1 D84 D70 D83 D74 1 -0.14422 -0.13220 0.11268 -0.10692 -0.10643 RFO step: Lambda0=4.838304980D-04 Lambda=-1.79717405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06823607 RMS(Int)= 0.00294203 Iteration 2 RMS(Cart)= 0.00365360 RMS(Int)= 0.00117028 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00117026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68780 -0.02649 0.00000 -0.10054 -0.09974 2.58806 R2 2.64495 0.00100 0.00000 -0.04341 -0.04478 2.60017 R3 2.08029 -0.00062 0.00000 0.00134 0.00134 2.08163 R4 2.07814 -0.00039 0.00000 0.00657 0.00657 2.08471 R5 2.79966 0.01167 0.00000 0.02204 0.02356 2.82322 R6 4.09842 0.00384 0.00000 -0.01425 -0.01239 4.08603 R7 2.58498 0.02723 0.00000 0.13367 0.13173 2.71671 R8 2.08063 0.00103 0.00000 0.00057 0.00057 2.08120 R9 2.80758 0.00335 0.00000 0.01682 0.01635 2.82393 R10 4.12183 0.00314 0.00000 -0.06922 -0.07100 4.05083 R11 2.08161 0.00054 0.00000 -0.00389 -0.00389 2.07771 R12 2.11540 0.00020 0.00000 0.00195 0.00195 2.11735 R13 2.13415 0.00030 0.00000 -0.00171 -0.00171 2.13244 R14 2.86834 -0.00034 0.00000 0.00506 0.00600 2.87434 R15 2.12500 0.00016 0.00000 -0.00578 -0.00578 2.11923 R16 2.12619 0.00056 0.00000 0.00223 0.00223 2.12841 R17 2.81306 0.00018 0.00000 0.01284 0.01254 2.82559 R18 2.67732 -0.01145 0.00000 -0.02837 -0.02817 2.64916 R19 2.06520 -0.00057 0.00000 0.00269 0.00269 2.06788 R20 2.66401 -0.00247 0.00000 -0.00411 -0.00423 2.65978 R21 2.30729 -0.00090 0.00000 0.00030 0.00030 2.30759 R22 2.81534 -0.00010 0.00000 -0.00289 -0.00262 2.81273 R23 2.06785 -0.00165 0.00000 -0.00602 -0.00602 2.06183 R24 2.67029 -0.00537 0.00000 -0.00787 -0.00765 2.66264 R25 2.30602 -0.00046 0.00000 0.00159 0.00159 2.30761 A1 2.08750 0.00178 0.00000 -0.03799 -0.03749 2.05002 A2 2.09120 -0.00166 0.00000 -0.02053 -0.02076 2.07044 A3 2.08981 -0.00019 0.00000 0.05776 0.05764 2.14745 A4 2.10825 -0.00572 0.00000 -0.05241 -0.05165 2.05660 A5 2.07570 0.00751 0.00000 0.08638 0.08493 2.16063 A6 1.66776 0.00367 0.00000 0.09135 0.09194 1.75970 A7 2.03773 -0.00189 0.00000 -0.04516 -0.04506 1.99267 A8 1.76273 -0.00078 0.00000 -0.03369 -0.03382 1.72891 A9 1.60796 -0.00210 0.00000 -0.02324 -0.02773 1.58023 A10 2.13166 0.00234 0.00000 -0.01181 -0.01365 2.11801 A11 2.04966 -0.00141 0.00000 0.00935 0.01087 2.06052 A12 1.60503 -0.00244 0.00000 0.04867 0.04818 1.65321 A13 2.03277 -0.00067 0.00000 -0.00645 -0.00560 2.02717 A14 1.66759 0.00076 0.00000 0.03168 0.03295 1.70053 A15 1.79230 0.00125 0.00000 -0.06089 -0.06351 1.72879 A16 2.05426 -0.00384 0.00000 -0.00050 -0.00280 2.05146 A17 2.09113 0.00157 0.00000 0.00608 0.00712 2.09825 A18 2.12362 0.00211 0.00000 -0.00609 -0.00495 2.11867 A19 1.94665 0.00101 0.00000 -0.00372 -0.00460 1.94205 A20 1.84429 0.00151 0.00000 0.01070 0.01301 1.85730 A21 1.98590 -0.00407 0.00000 -0.00671 -0.00935 1.97655 A22 1.86505 -0.00077 0.00000 -0.00969 -0.01003 1.85502 A23 1.93706 0.00153 0.00000 -0.00923 -0.00771 1.92935 A24 1.87698 0.00097 0.00000 0.02061 0.02056 1.89754 A25 1.98078 -0.00021 0.00000 -0.03466 -0.03484 1.94594 A26 1.91241 0.00174 0.00000 0.01784 0.01977 1.93218 A27 1.89867 -0.00065 0.00000 -0.00681 -0.00867 1.89000 A28 1.91589 -0.00109 0.00000 0.01921 0.01811 1.93400 A29 1.90153 0.00069 0.00000 0.00508 0.00592 1.90745 A30 1.84986 -0.00051 0.00000 0.00138 0.00131 1.85117 A31 1.74511 0.00234 0.00000 0.02233 0.02278 1.76789 A32 1.87886 0.00047 0.00000 0.02018 0.01904 1.89790 A33 1.51582 -0.00122 0.00000 0.02483 0.02543 1.54125 A34 1.87453 -0.00272 0.00000 -0.02233 -0.02215 1.85238 A35 2.11399 0.00000 0.00000 -0.02770 -0.02828 2.08571 A36 2.19986 0.00219 0.00000 0.01829 0.01612 2.21598 A37 1.89397 0.00334 0.00000 0.02052 0.01977 1.91374 A38 2.35829 -0.00143 0.00000 -0.01247 -0.01217 2.34613 A39 2.03033 -0.00190 0.00000 -0.00746 -0.00717 2.02316 A40 1.87613 0.00059 0.00000 -0.04071 -0.04011 1.83602 A41 1.73330 -0.00232 0.00000 -0.02438 -0.02347 1.70983 A42 1.57069 0.00098 0.00000 0.02885 0.02750 1.59819 A43 1.85861 0.00239 0.00000 0.02111 0.02054 1.87915 A44 2.22280 -0.00220 0.00000 -0.04179 -0.04255 2.18026 A45 2.08349 0.00001 0.00000 0.03879 0.03928 2.12277 A46 1.89077 -0.00392 0.00000 -0.01493 -0.01525 1.87552 A47 1.90196 0.00104 0.00000 -0.00010 -0.00013 1.90183 A48 2.34822 0.00085 0.00000 0.00378 0.00354 2.35176 A49 2.03301 -0.00189 0.00000 -0.00360 -0.00382 2.02918 D1 -2.97038 0.00056 0.00000 0.00152 0.00073 -2.96965 D2 0.55268 0.00122 0.00000 0.04396 0.04534 0.59803 D3 -1.11467 0.00044 0.00000 0.00609 0.00192 -1.11274 D4 -0.01246 0.00016 0.00000 0.00299 0.00323 -0.00923 D5 -2.77258 0.00082 0.00000 0.04543 0.04784 -2.72474 D6 1.84325 0.00004 0.00000 0.00756 0.00443 1.84768 D7 -0.07464 0.00037 0.00000 0.02981 0.03042 -0.04422 D8 2.88990 -0.00044 0.00000 0.02598 0.02603 2.91592 D9 -3.03271 0.00092 0.00000 0.03665 0.03670 -2.99601 D10 -0.06817 0.00011 0.00000 0.03283 0.03230 -0.03587 D11 -0.31953 -0.00280 0.00000 -0.11974 -0.12232 -0.44186 D12 -2.46791 -0.00254 0.00000 -0.13357 -0.13555 -2.60347 D13 1.80027 -0.00252 0.00000 -0.14117 -0.14304 1.65723 D14 -3.09485 -0.00122 0.00000 -0.07591 -0.07641 3.11192 D15 1.03996 -0.00097 0.00000 -0.08973 -0.08964 0.95031 D16 -0.97505 -0.00094 0.00000 -0.09734 -0.09713 -1.07218 D17 1.38288 0.00107 0.00000 -0.01839 -0.01951 1.36337 D18 -0.76550 0.00132 0.00000 -0.03221 -0.03274 -0.79824 D19 -2.78051 0.00135 0.00000 -0.03982 -0.04022 -2.82073 D20 0.88759 0.00615 0.00000 0.01706 0.01792 0.90551 D21 -1.04427 0.00429 0.00000 0.01577 0.01547 -1.02880 D22 -3.13527 0.00432 0.00000 -0.02687 -0.02707 3.12085 D23 3.03226 0.00105 0.00000 -0.01906 -0.01860 3.01366 D24 1.10040 -0.00080 0.00000 -0.02036 -0.02105 1.07935 D25 -0.99060 -0.00077 0.00000 -0.06299 -0.06359 -1.05419 D26 -1.19525 -0.00151 0.00000 -0.07595 -0.07427 -1.26951 D27 -3.12710 -0.00336 0.00000 -0.07724 -0.07672 3.07937 D28 1.06508 -0.00334 0.00000 -0.11987 -0.11926 0.94582 D29 2.94033 -0.00156 0.00000 0.02160 0.02026 2.96059 D30 -0.02072 -0.00066 0.00000 0.02419 0.02341 0.00269 D31 -0.60607 -0.00102 0.00000 -0.00453 -0.00349 -0.60957 D32 2.71606 -0.00012 0.00000 -0.00195 -0.00034 2.71572 D33 1.23341 -0.00118 0.00000 -0.04567 -0.04736 1.18605 D34 -1.72764 -0.00028 0.00000 -0.04308 -0.04421 -1.77185 D35 3.00404 -0.00296 0.00000 -0.10081 -0.10294 2.90111 D36 -1.25884 -0.00250 0.00000 -0.10803 -0.10973 -1.36857 D37 0.79642 -0.00257 0.00000 -0.07960 -0.08127 0.71515 D38 -0.51932 -0.00173 0.00000 -0.12699 -0.12761 -0.64693 D39 1.50098 -0.00127 0.00000 -0.13421 -0.13441 1.36658 D40 -2.72694 -0.00134 0.00000 -0.10578 -0.10595 -2.83288 D41 1.27616 -0.00037 0.00000 -0.12640 -0.12621 1.14995 D42 -2.98673 0.00009 0.00000 -0.13363 -0.13300 -3.11973 D43 -0.93147 0.00002 0.00000 -0.10520 -0.10454 -1.03601 D44 0.81099 0.00289 0.00000 0.01521 0.01522 0.82621 D45 -1.14391 0.00475 0.00000 0.02402 0.02356 -1.12034 D46 2.92388 0.00277 0.00000 -0.00772 -0.00731 2.91657 D47 -1.32794 0.00078 0.00000 0.01722 0.01614 -1.31180 D48 3.00035 0.00264 0.00000 0.02603 0.02448 3.02483 D49 0.78495 0.00067 0.00000 -0.00571 -0.00639 0.77856 D50 2.88278 0.00096 0.00000 0.02844 0.02758 2.91036 D51 0.92788 0.00282 0.00000 0.03725 0.03592 0.96381 D52 -1.28752 0.00084 0.00000 0.00550 0.00505 -1.28246 D53 -0.30974 -0.00062 0.00000 0.10752 0.10443 -0.20531 D54 1.83672 0.00068 0.00000 0.12054 0.11855 1.95527 D55 -2.42795 -0.00015 0.00000 0.13569 0.13384 -2.29410 D56 -2.52239 0.00001 0.00000 0.12572 0.12430 -2.39808 D57 -0.37592 0.00131 0.00000 0.13874 0.13842 -0.23750 D58 1.64260 0.00048 0.00000 0.15390 0.15371 1.79631 D59 1.72656 -0.00047 0.00000 0.13031 0.12860 1.85516 D60 -2.41016 0.00083 0.00000 0.14333 0.14272 -2.26744 D61 -0.39164 0.00000 0.00000 0.15848 0.15801 -0.23363 D62 -2.05008 0.00048 0.00000 0.02647 0.02749 -2.02259 D63 1.05184 0.00105 0.00000 0.04653 0.04704 1.09887 D64 -0.09181 0.00109 0.00000 0.05063 0.05027 -0.04154 D65 3.01010 0.00166 0.00000 0.07069 0.06983 3.07993 D66 2.62115 0.00050 0.00000 -0.01104 -0.00981 2.61134 D67 -0.56012 0.00106 0.00000 0.00901 0.00974 -0.55038 D68 0.11115 0.00167 0.00000 0.02838 0.02805 0.13920 D69 1.95556 0.00029 0.00000 -0.00639 -0.00606 1.94950 D70 -1.70249 0.00096 0.00000 0.04584 0.04473 -1.65776 D71 -1.75436 -0.00002 0.00000 0.00410 0.00397 -1.75039 D72 0.09005 -0.00140 0.00000 -0.03068 -0.03013 0.05992 D73 2.71519 -0.00072 0.00000 0.02155 0.02065 2.73584 D74 1.84287 0.00141 0.00000 0.08495 0.08517 1.92804 D75 -2.59590 0.00003 0.00000 0.05018 0.05106 -2.54484 D76 0.02923 0.00070 0.00000 0.10241 0.10185 0.13108 D77 0.05372 -0.00054 0.00000 -0.04991 -0.04969 0.00403 D78 -3.05663 -0.00097 0.00000 -0.06542 -0.06495 -3.12158 D79 1.88591 0.00131 0.00000 -0.04784 -0.04723 1.83868 D80 -1.25311 0.00014 0.00000 -0.08341 -0.08294 -1.33605 D81 -0.05984 0.00085 0.00000 -0.00059 -0.00049 -0.06033 D82 3.08433 -0.00031 0.00000 -0.03617 -0.03620 3.04814 D83 -2.73419 0.00110 0.00000 -0.01988 -0.02058 -2.75477 D84 0.40998 -0.00006 0.00000 -0.05546 -0.05629 0.35369 D85 0.00244 -0.00032 0.00000 0.03135 0.03091 0.03335 D86 -3.14121 0.00061 0.00000 0.05969 0.05921 -3.08200 Item Value Threshold Converged? Maximum Force 0.027232 0.000450 NO RMS Force 0.003788 0.000300 NO Maximum Displacement 0.320175 0.001800 NO RMS Displacement 0.068752 0.001200 NO Predicted change in Energy=-1.306494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864505 1.528122 -0.353007 2 6 0 3.150233 1.193706 -0.020277 3 6 0 2.570307 3.803412 -0.015203 4 6 0 1.545325 2.866127 -0.386224 5 1 0 1.198941 0.742037 -0.743532 6 1 0 0.604101 3.199271 -0.846624 7 1 0 2.443804 4.885226 -0.178268 8 1 0 3.459524 0.142918 -0.151388 9 6 0 3.529224 3.407213 1.060255 10 1 0 4.414016 4.094035 1.089177 11 1 0 2.986536 3.548884 2.039436 12 6 0 3.981214 1.958506 0.957752 13 1 0 5.067870 1.898374 0.687184 14 1 0 3.883343 1.466011 1.965938 15 6 0 3.799602 3.406965 -1.725970 16 6 0 2.792409 3.463352 -2.829656 17 6 0 4.238533 2.076898 -1.666738 18 8 0 2.687253 2.199192 -3.439479 19 8 0 2.063462 4.334481 -3.277894 20 6 0 3.577265 1.333273 -2.773614 21 1 0 5.192884 1.752149 -1.249369 22 8 0 3.663024 0.199559 -3.219149 23 1 0 4.377602 4.302331 -1.477625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369540 0.000000 3 C 2.406078 2.673370 0.000000 4 C 1.375949 2.346623 1.437620 0.000000 5 H 1.101551 2.129470 3.432655 2.181606 0.000000 6 H 2.150585 3.344836 2.218606 1.099479 2.530308 7 H 3.411198 3.761825 1.101325 2.219747 4.362937 8 H 2.122152 1.103180 3.769412 3.336941 2.412429 9 C 2.880899 2.492147 1.494358 2.514147 3.973289 10 H 3.894074 3.352603 2.168727 3.451660 4.993137 11 H 3.326592 3.133062 2.111770 2.902942 4.338063 12 C 2.526614 1.493984 2.518130 2.926364 3.480690 13 H 3.388308 2.162034 3.218748 3.807503 4.284002 14 H 3.075235 2.134631 3.333530 3.599906 3.882187 15 C 3.026496 2.868726 2.143609 2.677535 3.851034 16 C 3.277181 3.629317 2.843610 2.807536 3.781086 17 C 2.768223 2.162235 2.914000 3.084797 3.445763 18 O 3.263979 3.593924 3.783235 3.327336 3.406832 19 O 4.058349 4.653773 3.344261 3.284248 4.480629 20 C 2.971675 2.789750 3.837236 3.489707 3.182329 21 H 3.454238 2.448458 3.550880 3.910326 4.150635 22 O 3.635179 3.388815 4.944397 4.429526 3.534781 23 H 3.908537 3.646073 2.377796 3.357921 4.828920 6 7 8 9 10 6 H 0.000000 7 H 2.583341 0.000000 8 H 4.240058 4.849938 0.000000 9 C 3.497967 2.212826 3.482608 0.000000 10 H 4.366163 2.472678 4.249868 1.120454 0.000000 11 H 3.758665 2.645483 4.077258 1.128439 1.799411 12 C 4.024942 3.495692 2.190596 1.521037 2.182905 13 H 4.895930 4.068909 2.524204 2.187055 2.325951 14 H 4.654903 4.284965 2.532443 2.171158 2.820786 15 C 3.320785 2.533540 3.639913 2.799313 2.962199 16 C 2.964937 3.028715 4.317805 3.959477 4.287730 17 C 3.891196 3.650111 2.577483 3.115983 3.419752 18 O 3.473123 4.231968 3.954264 4.734537 5.203928 19 O 3.054425 3.171067 5.412322 4.672026 4.965302 20 C 4.004366 4.542789 2.882166 4.359139 4.821112 21 H 4.828384 4.303588 2.607627 3.292622 3.399980 22 O 4.897363 5.717425 3.075025 5.349790 5.855989 23 H 3.981735 2.401598 4.461221 2.821669 2.575497 11 12 13 14 15 11 H 0.000000 12 C 2.165347 0.000000 13 H 2.980724 1.121447 0.000000 14 H 2.268925 1.126308 1.795899 0.000000 15 C 3.854802 3.055058 3.115712 4.171870 0.000000 16 C 4.873711 4.245265 4.471582 5.308223 1.495239 17 C 4.179709 2.639730 2.502123 3.700768 1.401873 18 O 5.650641 4.589978 4.773591 5.584507 2.373215 19 O 5.453735 5.221467 5.539217 6.248028 2.506578 20 C 5.331355 3.804889 3.810298 4.751280 2.333922 21 H 4.348846 2.526283 1.946085 3.483528 2.215130 22 O 6.271231 4.543307 4.485422 5.342057 3.540579 23 H 3.856483 3.403189 3.307851 4.488555 1.094276 16 17 18 19 20 16 C 0.000000 17 C 2.316443 0.000000 18 O 1.407495 2.358821 0.000000 19 O 1.221125 3.524690 2.230400 0.000000 20 C 2.270765 1.488432 1.409010 3.398991 0.000000 21 H 3.344817 1.091075 3.357769 4.536147 2.260311 22 O 3.400297 2.503117 2.235891 4.433918 1.221133 23 H 2.246044 2.237780 3.336068 2.932106 3.336980 21 22 23 21 H 0.000000 22 O 2.937864 0.000000 23 H 2.687046 4.514009 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 6 0 -0.786790 0.493015 1.534455 2 6 0 -1.153475 1.309681 0.498000 3 6 0 -1.433443 -1.317051 0.087143 4 6 0 -0.893528 -0.865007 1.340497 5 1 0 -0.266874 0.937334 2.397984 6 1 0 -0.420663 -1.563598 2.045639 7 1 0 -1.392574 -2.378121 -0.205049 8 1 0 -0.917333 2.384133 0.580433 9 6 0 -2.509504 -0.499363 -0.550497 10 1 0 -2.672297 -0.802300 -1.616867 11 1 0 -3.464513 -0.745790 -0.002222 12 6 0 -2.263026 0.998387 -0.452780 13 1 0 -2.052421 1.434335 -1.464333 14 1 0 -3.198068 1.505982 -0.083169 15 6 0 0.236014 -0.644307 -1.077067 16 6 0 1.383224 -1.168448 -0.273994 17 6 0 0.308896 0.753224 -0.994342 18 8 0 2.143824 -0.093239 0.222447 19 8 0 1.767599 -2.284110 0.040176 20 6 0 1.533539 1.096722 -0.221239 21 1 0 -0.123096 1.445146 -1.718961 22 8 0 2.104468 2.136911 0.067227 23 1 0 -0.150725 -1.234721 -1.913299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624241 0.8613431 0.6569259 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 469.2807637978 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003811 0.003379 0.000278 Ang= 0.58 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) = -0.443086614131E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 6 -0.017262123 -0.004491618 -0.005300642 2 6 0.042157194 -0.020587936 0.009343378 3 6 -0.018862010 -0.025197906 -0.012963885 4 6 0.015467100 0.042206305 0.006512756 5 1 -0.004029650 0.002519504 -0.000464559 6 1 0.000539654 0.003493078 0.001605355 7 1 -0.003321126 -0.002119698 -0.000377294 8 1 0.003013498 -0.002069109 -0.001422215 9 6 -0.003535082 0.001990714 -0.000356137 10 1 0.000089706 -0.000114239 -0.002438756 11 1 0.000740283 0.000391155 -0.000104018 12 6 -0.008265133 0.001742999 0.002495835 13 1 0.000209428 0.000108958 0.002205223 14 1 -0.000532997 0.000370240 -0.000473076 15 6 -0.009256803 0.012294020 0.000602086 16 6 -0.003069256 0.004085880 -0.000348576 17 6 -0.001178283 -0.011107690 0.001829322 18 8 0.001779074 0.000620926 0.001842124 19 8 0.001129923 0.000743131 -0.000704811 20 6 0.002829636 -0.001436786 -0.000419743 21 1 0.001670732 -0.002893146 -0.003401908 22 8 -0.001081102 0.000666399 0.001351099 23 1 0.000767337 -0.001215183 0.000988442 ------------------------------------------------------------------- Cartesian Forces: Max 0.042206305 RMS 0.009684925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034891193 RMS 0.004772760 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 --- -0.11553 -0.01451 0.00259 0.00429 0.00545 Eigenvalues --- 0.00755 0.01142 0.01556 0.01715 0.01751 Eigenvalues --- 0.02121 0.02497 0.03064 0.03173 0.03291 Eigenvalues --- 0.03498 0.03600 0.03636 0.03683 0.03847 Eigenvalues --- 0.04063 0.04188 0.04459 0.04748 0.04902 Eigenvalues --- 0.05915 0.06404 0.06897 0.07038 0.07273 Eigenvalues --- 0.07597 0.09037 0.09959 0.10424 0.12088 Eigenvalues --- 0.13106 0.13578 0.15296 0.17446 0.19513 Eigenvalues --- 0.26120 0.28033 0.29719 0.31411 0.31587 Eigenvalues --- 0.32030 0.32247 0.32341 0.32436 0.32834 Eigenvalues --- 0.33703 0.34579 0.36465 0.37038 0.38551 Eigenvalues --- 0.40442 0.40674 0.41342 0.47225 0.49751 Eigenvalues --- 0.55306 1.29140 1.37122 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R2 R7 1 -0.62314 -0.46706 0.30402 -0.16681 0.15203 R1 D84 D74 D70 D83 1 0.14699 0.12870 0.11075 -0.10828 0.10716 RFO step: Lambda0=1.617027647D-04 Lambda=-2.26471960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.06485213 RMS(Int)= 0.00264561 Iteration 2 RMS(Cart)= 0.00347960 RMS(Int)= 0.00097181 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00097180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58806 0.02959 0.00000 0.08945 0.08885 2.67691 R2 2.60017 0.01855 0.00000 0.09193 0.09124 2.69141 R3 2.08163 0.00080 0.00000 -0.00532 -0.00532 2.07631 R4 2.08471 0.00298 0.00000 -0.00169 -0.00169 2.08302 R5 2.82322 -0.00269 0.00000 -0.00056 -0.00056 2.82266 R6 4.08603 -0.00179 0.00000 0.07611 0.07632 4.16235 R7 2.71671 -0.03489 0.00000 -0.13769 -0.13774 2.57897 R8 2.08120 -0.00164 0.00000 0.00446 0.00446 2.08567 R9 2.82393 0.00074 0.00000 0.00151 0.00208 2.82601 R10 4.05083 -0.00276 0.00000 0.00579 0.00556 4.05639 R11 2.07771 -0.00008 0.00000 0.00031 0.00031 2.07802 R12 2.11735 -0.00006 0.00000 0.00273 0.00273 2.12008 R13 2.13244 -0.00040 0.00000 -0.00392 -0.00392 2.12852 R14 2.87434 0.00443 0.00000 0.01192 0.01271 2.88705 R15 2.11923 -0.00033 0.00000 0.00043 0.00043 2.11966 R16 2.12841 -0.00054 0.00000 -0.00233 -0.00233 2.12609 R17 2.82559 -0.00105 0.00000 0.00134 0.00112 2.82671 R18 2.64916 0.01382 0.00000 0.01639 0.01552 2.66468 R19 2.06788 -0.00036 0.00000 -0.00226 -0.00226 2.06562 R20 2.65978 0.00191 0.00000 -0.00188 -0.00127 2.65851 R21 2.30759 0.00011 0.00000 -0.00114 -0.00114 2.30646 R22 2.81273 -0.00260 0.00000 -0.01339 -0.01361 2.79912 R23 2.06183 0.00102 0.00000 -0.00074 -0.00074 2.06109 R24 2.66264 0.00297 0.00000 0.00228 0.00291 2.66556 R25 2.30761 -0.00119 0.00000 -0.00090 -0.00090 2.30670 A1 2.05002 -0.00239 0.00000 0.01456 0.01296 2.06298 A2 2.07044 0.00598 0.00000 0.05117 0.05178 2.12221 A3 2.14745 -0.00360 0.00000 -0.06837 -0.06754 2.07991 A4 2.05660 0.00579 0.00000 0.01812 0.01701 2.07361 A5 2.16063 -0.01007 0.00000 -0.08038 -0.07946 2.08117 A6 1.75970 -0.00640 0.00000 -0.06673 -0.06377 1.69593 A7 1.99267 0.00447 0.00000 0.05977 0.06055 2.05321 A8 1.72891 0.00044 0.00000 -0.01557 -0.01811 1.71080 A9 1.58023 0.00553 0.00000 0.09197 0.08844 1.66866 A10 2.11801 -0.00480 0.00000 -0.04061 -0.04065 2.07736 A11 2.06052 0.00287 0.00000 0.03286 0.03159 2.09211 A12 1.65321 0.00283 0.00000 0.00450 0.00541 1.65862 A13 2.02717 0.00099 0.00000 0.00169 0.00290 2.03008 A14 1.70053 0.00016 0.00000 0.01615 0.01655 1.71708 A15 1.72879 -0.00091 0.00000 -0.00697 -0.00798 1.72081 A16 2.05146 0.00307 0.00000 -0.00417 -0.00516 2.04631 A17 2.09825 0.00223 0.00000 0.03395 0.03440 2.13266 A18 2.11867 -0.00515 0.00000 -0.02925 -0.02870 2.08996 A19 1.94205 -0.00133 0.00000 -0.02042 -0.01852 1.92353 A20 1.85730 -0.00321 0.00000 -0.00035 -0.00051 1.85678 A21 1.97655 0.00637 0.00000 0.02292 0.01951 1.99606 A22 1.85502 0.00138 0.00000 0.00371 0.00328 1.85830 A23 1.92935 -0.00348 0.00000 -0.01719 -0.01643 1.91291 A24 1.89754 0.00004 0.00000 0.01189 0.01301 1.91055 A25 1.94594 -0.00104 0.00000 0.02247 0.01861 1.96456 A26 1.93218 -0.00031 0.00000 0.00054 0.00107 1.93325 A27 1.89000 0.00184 0.00000 -0.00582 -0.00405 1.88595 A28 1.93400 -0.00043 0.00000 -0.02244 -0.02066 1.91334 A29 1.90745 0.00058 0.00000 0.00630 0.00677 1.91421 A30 1.85117 -0.00053 0.00000 -0.00185 -0.00246 1.84871 A31 1.76789 -0.00252 0.00000 0.00699 0.00795 1.77584 A32 1.89790 0.00214 0.00000 0.02628 0.02523 1.92313 A33 1.54125 0.00115 0.00000 0.01697 0.01743 1.55868 A34 1.85238 0.00166 0.00000 0.00819 0.00748 1.85986 A35 2.08571 0.00047 0.00000 -0.01950 -0.01962 2.06609 A36 2.21598 -0.00275 0.00000 -0.01730 -0.01811 2.19787 A37 1.91374 -0.00370 0.00000 -0.01203 -0.01317 1.90057 A38 2.34613 0.00137 0.00000 0.00414 0.00434 2.35047 A39 2.02316 0.00235 0.00000 0.00856 0.00876 2.03192 A40 1.83602 -0.00055 0.00000 -0.00820 -0.00855 1.82746 A41 1.70983 0.00310 0.00000 0.01283 0.01314 1.72297 A42 1.59819 -0.00173 0.00000 -0.03336 -0.03316 1.56503 A43 1.87915 -0.00191 0.00000 -0.00401 -0.00394 1.87521 A44 2.18026 0.00190 0.00000 0.00559 0.00444 2.18470 A45 2.12277 -0.00021 0.00000 0.01428 0.01472 2.13749 A46 1.87552 0.00515 0.00000 0.01107 0.01094 1.88646 A47 1.90183 -0.00116 0.00000 0.00055 -0.00037 1.90146 A48 2.35176 0.00055 0.00000 0.01194 0.01234 2.36410 A49 2.02918 0.00061 0.00000 -0.01293 -0.01252 2.01667 D1 -2.96965 0.00140 0.00000 0.03268 0.03415 -2.93550 D2 0.59803 -0.00045 0.00000 0.02395 0.02416 0.62218 D3 -1.11274 0.00010 0.00000 -0.01983 -0.02020 -1.13294 D4 -0.00923 0.00097 0.00000 0.00969 0.01040 0.00117 D5 -2.72474 -0.00088 0.00000 0.00097 0.00040 -2.72434 D6 1.84768 -0.00033 0.00000 -0.04281 -0.04395 1.80372 D7 -0.04422 -0.00018 0.00000 0.01822 0.01782 -0.02641 D8 2.91592 0.00020 0.00000 0.01815 0.01799 2.93392 D9 -2.99601 -0.00080 0.00000 0.02842 0.02785 -2.96816 D10 -0.03587 -0.00043 0.00000 0.02835 0.02803 -0.00784 D11 -0.44186 0.00116 0.00000 -0.10564 -0.10403 -0.54589 D12 -2.60347 0.00270 0.00000 -0.09318 -0.09143 -2.69490 D13 1.65723 0.00243 0.00000 -0.08787 -0.08671 1.57052 D14 3.11192 -0.00109 0.00000 -0.10650 -0.10494 3.00699 D15 0.95031 0.00045 0.00000 -0.09404 -0.09233 0.85798 D16 -1.07218 0.00019 0.00000 -0.08873 -0.08761 -1.15979 D17 1.36337 -0.00451 0.00000 -0.13686 -0.13844 1.22493 D18 -0.79824 -0.00297 0.00000 -0.12440 -0.12584 -0.92408 D19 -2.82073 -0.00323 0.00000 -0.11909 -0.12112 -2.94185 D20 0.90551 -0.00445 0.00000 0.01363 0.01340 0.91891 D21 -1.02880 -0.00335 0.00000 0.01557 0.01533 -1.01346 D22 3.12085 -0.00319 0.00000 0.00560 0.00497 3.12582 D23 3.01366 -0.00008 0.00000 0.00793 0.00917 3.02282 D24 1.07935 0.00103 0.00000 0.00987 0.01109 1.09044 D25 -1.05419 0.00119 0.00000 -0.00010 0.00073 -1.05346 D26 -1.26951 0.00549 0.00000 0.08388 0.08585 -1.18367 D27 3.07937 0.00660 0.00000 0.08583 0.08777 -3.11605 D28 0.94582 0.00676 0.00000 0.07585 0.07741 1.02324 D29 2.96059 0.00137 0.00000 0.01351 0.01371 2.97430 D30 0.00269 0.00017 0.00000 0.00659 0.00665 0.00934 D31 -0.60957 -0.00077 0.00000 -0.00136 -0.00114 -0.61071 D32 2.71572 -0.00197 0.00000 -0.00828 -0.00820 2.70752 D33 1.18605 0.00038 0.00000 -0.00005 -0.00047 1.18558 D34 -1.77185 -0.00082 0.00000 -0.00697 -0.00753 -1.77938 D35 2.90111 0.00338 0.00000 -0.09817 -0.09794 2.80316 D36 -1.36857 0.00251 0.00000 -0.10439 -0.10368 -1.47225 D37 0.71515 0.00414 0.00000 -0.07667 -0.07617 0.63898 D38 -0.64693 -0.00010 0.00000 -0.12318 -0.12331 -0.77024 D39 1.36658 -0.00097 0.00000 -0.12940 -0.12905 1.23753 D40 -2.83288 0.00066 0.00000 -0.10168 -0.10154 -2.93443 D41 1.14995 -0.00014 0.00000 -0.10794 -0.10783 1.04211 D42 -3.11973 -0.00101 0.00000 -0.11416 -0.11357 3.04988 D43 -1.03601 0.00062 0.00000 -0.08644 -0.08606 -1.12207 D44 0.82621 -0.00352 0.00000 0.02002 0.01979 0.84601 D45 -1.12034 -0.00500 0.00000 -0.00134 -0.00147 -1.12182 D46 2.91657 -0.00300 0.00000 0.00425 0.00428 2.92085 D47 -1.31180 0.00078 0.00000 0.05777 0.05730 -1.25450 D48 3.02483 -0.00070 0.00000 0.03641 0.03603 3.06086 D49 0.77856 0.00130 0.00000 0.04199 0.04178 0.82034 D50 2.91036 -0.00008 0.00000 0.05359 0.05205 2.96241 D51 0.96381 -0.00156 0.00000 0.03223 0.03078 0.99459 D52 -1.28246 0.00044 0.00000 0.03782 0.03653 -1.24593 D53 -0.20531 0.00303 0.00000 0.15123 0.15273 -0.05258 D54 1.95527 0.00156 0.00000 0.15178 0.15225 2.10752 D55 -2.29410 0.00101 0.00000 0.14026 0.14133 -2.15278 D56 -2.39808 0.00268 0.00000 0.17452 0.17566 -2.22243 D57 -0.23750 0.00121 0.00000 0.17508 0.17517 -0.06233 D58 1.79631 0.00066 0.00000 0.16356 0.16425 1.96056 D59 1.85516 0.00296 0.00000 0.17277 0.17349 2.02865 D60 -2.26744 0.00148 0.00000 0.17332 0.17300 -2.09444 D61 -0.23363 0.00094 0.00000 0.16181 0.16208 -0.07155 D62 -2.02259 -0.00098 0.00000 0.03837 0.03875 -1.98384 D63 1.09887 -0.00016 0.00000 0.08303 0.08351 1.18238 D64 -0.04154 0.00092 0.00000 0.07280 0.07253 0.03099 D65 3.07993 0.00174 0.00000 0.11746 0.11728 -3.08598 D66 2.61134 -0.00098 0.00000 0.01913 0.01878 2.63011 D67 -0.55038 -0.00016 0.00000 0.06379 0.06353 -0.48685 D68 0.13920 -0.00447 0.00000 -0.05010 -0.04959 0.08961 D69 1.94950 -0.00193 0.00000 -0.04054 -0.03979 1.90971 D70 -1.65776 -0.00263 0.00000 -0.00293 -0.00204 -1.65980 D71 -1.75039 -0.00325 0.00000 -0.07268 -0.07312 -1.82351 D72 0.05992 -0.00071 0.00000 -0.06312 -0.06333 -0.00341 D73 2.73584 -0.00141 0.00000 -0.02552 -0.02558 2.71026 D74 1.92804 -0.00251 0.00000 -0.01380 -0.01445 1.91359 D75 -2.54484 0.00002 0.00000 -0.00424 -0.00465 -2.54949 D76 0.13108 -0.00067 0.00000 0.03337 0.03309 0.16418 D77 0.00403 -0.00055 0.00000 -0.05094 -0.05083 -0.04680 D78 -3.12158 -0.00121 0.00000 -0.08640 -0.08637 3.07524 D79 1.83868 0.00071 0.00000 0.03034 0.02992 1.86860 D80 -1.33605 0.00087 0.00000 0.01232 0.01199 -1.32405 D81 -0.06033 0.00060 0.00000 0.03529 0.03516 -0.02517 D82 3.04814 0.00076 0.00000 0.01727 0.01723 3.06537 D83 -2.75477 0.00057 0.00000 0.00175 0.00178 -2.75300 D84 0.35369 0.00073 0.00000 -0.01627 -0.01615 0.33754 D85 0.03335 0.00019 0.00000 0.01133 0.01137 0.04472 D86 -3.08200 0.00006 0.00000 0.02512 0.02482 -3.05718 Item Value Threshold Converged? Maximum Force 0.034891 0.000450 NO RMS Force 0.004773 0.000300 NO Maximum Displacement 0.399800 0.001800 NO RMS Displacement 0.064014 0.001200 NO Predicted change in Energy=-1.749433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914455 1.493486 -0.347403 2 6 0 3.239602 1.139086 0.006177 3 6 0 2.540645 3.766451 -0.012629 4 6 0 1.570134 2.875314 -0.368266 5 1 0 1.219266 0.761741 -0.781551 6 1 0 0.631907 3.238655 -0.812031 7 1 0 2.361653 4.844140 -0.169705 8 1 0 3.575127 0.102670 -0.162040 9 6 0 3.528720 3.406603 1.050676 10 1 0 4.434797 4.063979 0.976272 11 1 0 3.038306 3.648917 2.035295 12 6 0 3.957329 1.940217 1.042596 13 1 0 5.067713 1.873046 0.898750 14 1 0 3.747731 1.478746 2.047041 15 6 0 3.772087 3.399912 -1.732188 16 6 0 2.775985 3.488397 -2.844599 17 6 0 4.243001 2.070848 -1.719091 18 8 0 2.642535 2.220118 -3.438580 19 8 0 2.109504 4.388289 -3.330065 20 6 0 3.546341 1.342278 -2.804399 21 1 0 5.207408 1.749849 -1.323532 22 8 0 3.609747 0.219232 -3.278471 23 1 0 4.356983 4.290066 -1.486529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416557 0.000000 3 C 2.381293 2.718812 0.000000 4 C 1.424234 2.437585 1.364732 0.000000 5 H 1.098737 2.201060 3.371285 2.181995 0.000000 6 H 2.215044 3.446408 2.135625 1.099642 2.545784 7 H 3.385032 3.811713 1.103687 2.131245 4.283151 8 H 2.174066 1.102285 3.809956 3.427840 2.523540 9 C 2.867140 2.513205 1.495460 2.476232 3.960547 10 H 3.835580 3.305235 2.157374 3.380385 4.932987 11 H 3.403847 3.233743 2.110799 2.920804 4.424852 12 C 2.510976 1.493689 2.540791 2.926369 3.494754 13 H 3.411744 2.162723 3.286588 3.852652 4.343841 14 H 3.015706 2.130420 3.306492 3.539215 3.861109 15 C 3.000481 2.901171 2.146551 2.642742 3.792170 16 C 3.310270 3.723054 2.855302 2.821732 3.756886 17 C 2.763512 2.202621 2.947048 3.100986 3.425743 18 O 3.257832 3.659436 3.760142 3.317553 3.348486 19 O 4.161033 4.792177 3.402638 3.369313 4.520984 20 C 2.953429 2.834557 3.831712 3.491467 3.137549 21 H 3.444138 2.452227 3.591208 3.925426 4.144319 22 O 3.617858 3.431042 4.938771 4.436675 3.499046 23 H 3.883865 3.661336 2.397005 3.319422 4.774027 6 7 8 9 10 6 H 0.000000 7 H 2.445851 0.000000 8 H 4.349647 4.894294 0.000000 9 C 3.448103 2.217631 3.519774 0.000000 10 H 4.282659 2.493961 4.210315 1.121898 0.000000 11 H 3.750511 2.597776 4.206225 1.126364 1.801109 12 C 4.022936 3.528260 2.230203 1.527762 2.177783 13 H 4.946517 4.158336 2.547021 2.177929 2.281837 14 H 4.580385 4.261579 2.608336 2.181133 2.881325 15 C 3.276191 2.552738 3.657317 2.793494 2.866344 16 C 2.964924 3.027337 4.392937 3.968182 4.204998 17 C 3.902119 3.692048 2.596957 3.156905 3.357728 18 O 3.461041 4.201182 4.011113 4.727208 5.109105 19 O 3.137746 3.203007 5.527293 4.708373 4.904764 20 C 4.007456 4.539619 2.918821 4.373025 4.742414 21 H 4.838738 4.359390 2.593569 3.346594 3.352794 22 O 4.905891 5.710686 3.118802 5.376561 5.793585 23 H 3.928944 2.454051 4.460925 2.811393 2.474380 11 12 13 14 15 11 H 0.000000 12 C 2.179383 0.000000 13 H 2.926422 1.121676 0.000000 14 H 2.283214 1.125076 1.793431 0.000000 15 C 3.846344 3.140772 3.306327 4.239581 0.000000 16 C 4.889575 4.347726 4.676969 5.376907 1.495830 17 C 4.246999 2.779494 2.751793 3.844428 1.410086 18 O 5.671103 4.678458 4.981403 5.644743 2.362113 19 O 5.495128 5.341131 5.741108 6.329494 2.508841 20 C 5.385287 3.914819 4.038514 4.857535 2.331192 21 H 4.426418 2.682815 2.230073 3.683058 2.224827 22 O 6.350227 4.664142 4.723339 5.474165 3.540349 23 H 3.814868 3.475339 3.469391 4.556404 1.093080 16 17 18 19 20 16 C 0.000000 17 C 2.329882 0.000000 18 O 1.406824 2.353809 0.000000 19 O 1.220524 3.538019 2.235367 0.000000 20 C 2.280547 1.481230 1.410551 3.408667 0.000000 21 H 3.353806 1.090683 3.357552 4.537020 2.262349 22 O 3.401594 2.502231 2.228156 4.431075 1.220654 23 H 2.233066 2.234279 3.321825 2.908511 3.329170 21 22 23 21 H 0.000000 22 O 2.952472 0.000000 23 H 2.683746 4.510111 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 6 0 -0.820031 0.542164 1.490349 2 6 0 -1.235854 1.361321 0.412060 3 6 0 -1.389517 -1.340238 0.147665 4 6 0 -0.891602 -0.871034 1.328521 5 1 0 -0.277169 0.955780 2.351422 6 1 0 -0.414458 -1.566429 2.034194 7 1 0 -1.311771 -2.418303 -0.075624 8 1 0 -1.004939 2.438685 0.443649 9 6 0 -2.486250 -0.596967 -0.545968 10 1 0 -2.532408 -0.893974 -1.626852 11 1 0 -3.450395 -0.943609 -0.078037 12 6 0 -2.384767 0.923457 -0.436103 13 1 0 -2.315201 1.371514 -1.462047 14 1 0 -3.329114 1.334408 0.016804 15 6 0 0.262793 -0.654987 -1.038921 16 6 0 1.431844 -1.150392 -0.248098 17 6 0 0.328605 0.753346 -1.014254 18 8 0 2.138916 -0.045595 0.260456 19 8 0 1.885718 -2.252794 0.013416 20 6 0 1.518473 1.128278 -0.215702 21 1 0 -0.106072 1.415871 -1.763723 22 8 0 2.080072 2.173652 0.070298 23 1 0 -0.098274 -1.265741 -1.870447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628328 0.8462502 0.6419371 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 467.6433115190 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.007165 0.001873 -0.014452 Ang= 1.86 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) = -0.468794504117E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 6 0.018035788 0.014670346 0.002830325 2 6 -0.030471666 0.007938266 -0.002679271 3 6 0.019294528 0.019597714 0.013922865 4 6 -0.009019188 -0.044100510 -0.005884672 5 1 0.001579081 -0.000925547 0.000814812 6 1 -0.002050933 -0.004862902 -0.000842315 7 1 0.002779704 0.001242624 0.000379081 8 1 0.001265725 0.001857073 0.000449803 9 6 0.002222384 0.000347606 -0.002095214 10 1 -0.000106827 -0.000065535 -0.001058794 11 1 0.000693757 -0.000878624 0.000283900 12 6 -0.003641335 0.002867537 -0.006882437 13 1 0.000101925 -0.000662279 -0.001170587 14 1 -0.001340927 0.000347469 -0.000311152 15 6 0.006277891 -0.000257310 -0.010045042 16 6 0.000077243 -0.001072250 0.002217826 17 6 -0.004454855 0.007595935 0.008036270 18 8 -0.000548510 0.001213638 -0.001424756 19 8 -0.000201943 -0.000313229 0.000451740 20 6 -0.000002880 -0.000782040 -0.003164953 21 1 -0.000195012 -0.002501373 -0.000134680 22 8 -0.000271555 -0.001176164 0.002006342 23 1 -0.000022395 -0.000080445 0.004300908 ------------------------------------------------------------------- Cartesian Forces: Max 0.044100510 RMS 0.008532775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030508019 RMS 0.004255137 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 15 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 --- -0.10030 -0.00285 0.00264 0.00402 0.00618 Eigenvalues --- 0.00727 0.01105 0.01430 0.01710 0.01958 Eigenvalues --- 0.02393 0.02500 0.03125 0.03259 0.03308 Eigenvalues --- 0.03503 0.03598 0.03663 0.03682 0.03825 Eigenvalues --- 0.04141 0.04201 0.04588 0.04739 0.04924 Eigenvalues --- 0.06006 0.06448 0.06888 0.07175 0.07290 Eigenvalues --- 0.07867 0.09091 0.09769 0.10654 0.12015 Eigenvalues --- 0.13158 0.13657 0.15450 0.17511 0.19629 Eigenvalues --- 0.26417 0.28171 0.30010 0.31490 0.31789 Eigenvalues --- 0.32071 0.32250 0.32342 0.32439 0.32870 Eigenvalues --- 0.33876 0.34864 0.36525 0.37094 0.38739 Eigenvalues --- 0.40595 0.41253 0.45937 0.47368 0.49775 Eigenvalues --- 0.55293 1.29148 1.37144 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 R2 1 0.59873 0.45254 -0.29036 -0.16371 0.15025 D84 D66 R7 D83 D75 1 -0.14790 0.13337 -0.13214 -0.13066 -0.12126 RFO step: Lambda0=7.930896140D-06 Lambda=-1.02667086D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09039243 RMS(Int)= 0.00667877 Iteration 2 RMS(Cart)= 0.00675647 RMS(Int)= 0.00149991 Iteration 3 RMS(Cart)= 0.00005494 RMS(Int)= 0.00149893 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67691 -0.02573 0.00000 -0.05925 -0.06040 2.61650 R2 2.69141 -0.02260 0.00000 -0.07354 -0.07567 2.61574 R3 2.07631 -0.00070 0.00000 0.00374 0.00374 2.08005 R4 2.08302 -0.00143 0.00000 0.00049 0.00049 2.08351 R5 2.82266 -0.00446 0.00000 -0.02135 -0.01979 2.80287 R6 4.16235 -0.00176 0.00000 -0.07975 -0.07798 4.08437 R7 2.57897 0.03051 0.00000 0.08861 0.08772 2.66669 R8 2.08567 0.00071 0.00000 -0.00364 -0.00364 2.08203 R9 2.82601 -0.00703 0.00000 -0.03328 -0.03392 2.79209 R10 4.05639 -0.00015 0.00000 -0.01460 -0.01579 4.04060 R11 2.07802 0.00048 0.00000 0.00015 0.00015 2.07817 R12 2.12008 -0.00005 0.00000 0.00344 0.00344 2.12352 R13 2.12852 -0.00024 0.00000 -0.00150 -0.00150 2.12702 R14 2.88705 -0.00615 0.00000 -0.02445 -0.02341 2.86364 R15 2.11966 0.00029 0.00000 0.00219 0.00219 2.12185 R16 2.12609 -0.00017 0.00000 0.00315 0.00315 2.12923 R17 2.82671 -0.00049 0.00000 -0.01868 -0.01919 2.80752 R18 2.66468 -0.00523 0.00000 -0.00014 0.00052 2.66520 R19 2.06562 0.00089 0.00000 0.00217 0.00217 2.06779 R20 2.65851 -0.00035 0.00000 -0.00185 -0.00173 2.65679 R21 2.30646 -0.00030 0.00000 0.00103 0.00103 2.30749 R22 2.79912 0.00190 0.00000 0.01936 0.01960 2.81872 R23 2.06109 0.00051 0.00000 0.00447 0.00447 2.06556 R24 2.66556 0.00003 0.00000 -0.00167 -0.00108 2.66447 R25 2.30670 0.00029 0.00000 0.00009 0.00009 2.30679 A1 2.06298 0.00481 0.00000 0.01435 0.01256 2.07553 A2 2.12221 -0.00412 0.00000 -0.01883 -0.01909 2.10312 A3 2.07991 -0.00044 0.00000 0.01590 0.01618 2.09609 A4 2.07361 -0.00218 0.00000 0.02932 0.02844 2.10205 A5 2.08117 0.00412 0.00000 -0.02086 -0.02114 2.06003 A6 1.69593 0.00396 0.00000 0.00246 0.00371 1.69964 A7 2.05321 -0.00170 0.00000 -0.00856 -0.00711 2.04611 A8 1.71080 -0.00008 0.00000 0.00325 0.00367 1.71447 A9 1.66866 -0.00447 0.00000 -0.00620 -0.00890 1.65977 A10 2.07736 0.00566 0.00000 0.02751 0.02642 2.10378 A11 2.09211 -0.00398 0.00000 0.01182 0.01075 2.10286 A12 1.65862 -0.00220 0.00000 0.03764 0.03933 1.69795 A13 2.03008 -0.00095 0.00000 -0.01489 -0.01454 2.01554 A14 1.71708 -0.00127 0.00000 -0.01301 -0.01283 1.70425 A15 1.72081 0.00185 0.00000 -0.08168 -0.08541 1.63540 A16 2.04631 -0.00177 0.00000 0.01010 0.00890 2.05520 A17 2.13266 -0.00446 0.00000 -0.04163 -0.04161 2.09105 A18 2.08996 0.00623 0.00000 0.03847 0.03888 2.12885 A19 1.92353 0.00013 0.00000 -0.01644 -0.01357 1.90996 A20 1.85678 0.00376 0.00000 0.03371 0.03534 1.89212 A21 1.99606 -0.00590 0.00000 -0.01505 -0.02225 1.97381 A22 1.85830 -0.00063 0.00000 -0.00296 -0.00393 1.85437 A23 1.91291 0.00415 0.00000 0.01312 0.01360 1.92651 A24 1.91055 -0.00126 0.00000 -0.01136 -0.00765 1.90290 A25 1.96456 0.00447 0.00000 0.03528 0.02964 1.99419 A26 1.93325 -0.00131 0.00000 -0.01943 -0.01839 1.91485 A27 1.88595 -0.00235 0.00000 -0.01930 -0.01704 1.86890 A28 1.91334 -0.00090 0.00000 0.00596 0.00719 1.92053 A29 1.91421 -0.00143 0.00000 -0.01848 -0.01597 1.89824 A30 1.84871 0.00129 0.00000 0.01407 0.01304 1.86175 A31 1.77584 0.00225 0.00000 0.01061 0.01053 1.78637 A32 1.92313 -0.00423 0.00000 -0.05974 -0.06086 1.86227 A33 1.55868 -0.00056 0.00000 -0.03362 -0.03194 1.52673 A34 1.85986 -0.00041 0.00000 0.00895 0.00987 1.86973 A35 2.06609 0.00023 0.00000 0.01989 0.01897 2.08506 A36 2.19787 0.00188 0.00000 0.02325 0.01881 2.21668 A37 1.90057 0.00169 0.00000 0.00518 0.00421 1.90478 A38 2.35047 -0.00088 0.00000 -0.00109 -0.00061 2.34985 A39 2.03192 -0.00080 0.00000 -0.00420 -0.00372 2.02820 A40 1.82746 0.00173 0.00000 0.06575 0.06542 1.89288 A41 1.72297 -0.00242 0.00000 0.03032 0.03121 1.75418 A42 1.56503 0.00032 0.00000 -0.03825 -0.03910 1.52593 A43 1.87521 0.00102 0.00000 -0.01097 -0.01209 1.86311 A44 2.18470 0.00031 0.00000 0.01075 0.00977 2.19447 A45 2.13749 -0.00128 0.00000 -0.02271 -0.02220 2.11529 A46 1.88646 -0.00188 0.00000 -0.00161 -0.00153 1.88493 A47 1.90146 -0.00037 0.00000 0.00002 0.00015 1.90161 A48 2.36410 -0.00143 0.00000 -0.01037 -0.01046 2.35364 A49 2.01667 0.00183 0.00000 0.01083 0.01074 2.02741 D1 -2.93550 -0.00152 0.00000 -0.01083 -0.01200 -2.94750 D2 0.62218 -0.00175 0.00000 -0.00860 -0.01070 0.61148 D3 -1.13294 0.00018 0.00000 0.00204 0.00231 -1.13063 D4 0.00117 -0.00007 0.00000 0.05509 0.05384 0.05500 D5 -2.72434 -0.00031 0.00000 0.05732 0.05513 -2.66921 D6 1.80372 0.00162 0.00000 0.06796 0.06814 1.87186 D7 -0.02641 0.00075 0.00000 0.04141 0.04118 0.01478 D8 2.93392 0.00145 0.00000 0.08946 0.08886 3.02278 D9 -2.96816 -0.00019 0.00000 -0.01868 -0.02013 -2.98829 D10 -0.00784 0.00050 0.00000 0.02937 0.02754 0.01970 D11 -0.54589 -0.00061 0.00000 -0.12802 -0.12927 -0.67516 D12 -2.69490 -0.00170 0.00000 -0.14687 -0.14629 -2.84119 D13 1.57052 -0.00118 0.00000 -0.14205 -0.14257 1.42794 D14 3.00699 -0.00070 0.00000 -0.13480 -0.13659 2.87040 D15 0.85798 -0.00179 0.00000 -0.15365 -0.15361 0.70437 D16 -1.15979 -0.00128 0.00000 -0.14884 -0.14989 -1.30968 D17 1.22493 0.00224 0.00000 -0.13327 -0.13443 1.09050 D18 -0.92408 0.00115 0.00000 -0.15212 -0.15145 -1.07553 D19 -2.94185 0.00166 0.00000 -0.14730 -0.14773 -3.08958 D20 0.91891 0.00218 0.00000 0.03023 0.03255 0.95146 D21 -1.01346 0.00146 0.00000 0.01436 0.01419 -0.99928 D22 3.12582 0.00292 0.00000 0.04148 0.04159 -3.11578 D23 3.02282 0.00084 0.00000 0.06192 0.06384 3.08666 D24 1.09044 0.00012 0.00000 0.04606 0.04548 1.13593 D25 -1.05346 0.00159 0.00000 0.07318 0.07288 -0.98057 D26 -1.18367 -0.00188 0.00000 0.05241 0.05532 -1.12835 D27 -3.11605 -0.00260 0.00000 0.03655 0.03696 -3.07909 D28 1.02324 -0.00113 0.00000 0.06367 0.06436 1.08760 D29 2.97430 -0.00092 0.00000 -0.01912 -0.01771 2.95658 D30 0.00934 -0.00046 0.00000 -0.05731 -0.05768 -0.04834 D31 -0.61071 0.00070 0.00000 0.03839 0.04105 -0.56965 D32 2.70752 0.00116 0.00000 0.00020 0.00109 2.70861 D33 1.18558 0.00064 0.00000 -0.03197 -0.03307 1.15251 D34 -1.77938 0.00110 0.00000 -0.07016 -0.07303 -1.85241 D35 2.80316 -0.00364 0.00000 -0.18989 -0.18981 2.61335 D36 -1.47225 -0.00227 0.00000 -0.18320 -0.18215 -1.65441 D37 0.63898 -0.00483 0.00000 -0.18299 -0.18104 0.45794 D38 -0.77024 -0.00041 0.00000 -0.12367 -0.12414 -0.89438 D39 1.23753 0.00096 0.00000 -0.11698 -0.11648 1.12105 D40 -2.93443 -0.00160 0.00000 -0.11676 -0.11536 -3.04979 D41 1.04211 -0.00112 0.00000 -0.18740 -0.18619 0.85592 D42 3.04988 0.00025 0.00000 -0.18071 -0.17853 2.87135 D43 -1.12207 -0.00231 0.00000 -0.18049 -0.17742 -1.29949 D44 0.84601 0.00473 0.00000 0.07416 0.07370 0.91971 D45 -1.12182 0.00570 0.00000 0.08156 0.08045 -1.04137 D46 2.92085 0.00506 0.00000 0.08788 0.08678 3.00763 D47 -1.25450 -0.00037 0.00000 0.03996 0.04009 -1.21442 D48 3.06086 0.00061 0.00000 0.04736 0.04683 3.10769 D49 0.82034 -0.00004 0.00000 0.05368 0.05317 0.87351 D50 2.96241 0.00048 0.00000 0.07909 0.07587 3.03828 D51 0.99459 0.00145 0.00000 0.08649 0.08261 1.07720 D52 -1.24593 0.00081 0.00000 0.09281 0.08894 -1.15699 D53 -0.05258 -0.00165 0.00000 0.19529 0.19599 0.14341 D54 2.10752 -0.00084 0.00000 0.19949 0.19888 2.30640 D55 -2.15278 -0.00061 0.00000 0.20931 0.20950 -1.94328 D56 -2.22243 -0.00073 0.00000 0.21782 0.21958 -2.00285 D57 -0.06233 0.00007 0.00000 0.22202 0.22247 0.16015 D58 1.96056 0.00030 0.00000 0.23184 0.23309 2.19365 D59 2.02865 -0.00162 0.00000 0.22040 0.22100 2.24964 D60 -2.09444 -0.00082 0.00000 0.22460 0.22389 -1.87055 D61 -0.07155 -0.00059 0.00000 0.23442 0.23451 0.16295 D62 -1.98384 0.00219 0.00000 0.01569 0.01638 -1.96746 D63 1.18238 0.00168 0.00000 0.02170 0.02255 1.20493 D64 0.03099 -0.00168 0.00000 -0.04261 -0.04292 -0.01194 D65 -3.08598 -0.00219 0.00000 -0.03660 -0.03676 -3.12273 D66 2.63011 0.00152 0.00000 0.04371 0.04283 2.67294 D67 -0.48685 0.00101 0.00000 0.04972 0.04900 -0.43785 D68 0.08961 0.00356 0.00000 -0.03462 -0.03590 0.05371 D69 1.90971 0.00192 0.00000 0.02075 0.02072 1.93044 D70 -1.65980 0.00172 0.00000 -0.03990 -0.04015 -1.69995 D71 -1.82351 0.00306 0.00000 -0.02463 -0.02580 -1.84931 D72 -0.00341 0.00142 0.00000 0.03074 0.03082 0.02741 D73 2.71026 0.00121 0.00000 -0.02991 -0.03005 2.68021 D74 1.91359 0.00030 0.00000 -0.11752 -0.11973 1.79386 D75 -2.54949 -0.00134 0.00000 -0.06215 -0.06311 -2.61260 D76 0.16418 -0.00154 0.00000 -0.12280 -0.12398 0.04020 D77 -0.04680 0.00130 0.00000 0.03694 0.03700 -0.00980 D78 3.07524 0.00169 0.00000 0.03219 0.03213 3.10737 D79 1.86860 0.00053 0.00000 0.07050 0.07062 1.93923 D80 -1.32405 0.00157 0.00000 0.08386 0.08409 -1.23996 D81 -0.02517 -0.00068 0.00000 -0.00928 -0.00923 -0.03440 D82 3.06537 0.00036 0.00000 0.00407 0.00423 3.06960 D83 -2.75300 -0.00094 0.00000 0.03943 0.03885 -2.71415 D84 0.33754 0.00010 0.00000 0.05278 0.05231 0.38985 D85 0.04472 -0.00047 0.00000 -0.01791 -0.01777 0.02695 D86 -3.05718 -0.00119 0.00000 -0.02767 -0.02777 -3.08495 Item Value Threshold Converged? Maximum Force 0.030508 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.524163 0.001800 NO RMS Displacement 0.092682 0.001200 NO Predicted change in Energy=-9.841680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927801 1.440336 -0.338643 2 6 0 3.231156 1.122827 0.004218 3 6 0 2.515324 3.737741 -0.017213 4 6 0 1.542465 2.769789 -0.345792 5 1 0 1.247738 0.666441 -0.726162 6 1 0 0.547621 3.048590 -0.722544 7 1 0 2.314275 4.809468 -0.174875 8 1 0 3.618099 0.102854 -0.155575 9 6 0 3.582050 3.427687 0.956955 10 1 0 4.505753 4.013282 0.698897 11 1 0 3.253290 3.788836 1.971055 12 6 0 3.900646 1.948437 1.038666 13 1 0 5.011233 1.790747 0.988804 14 1 0 3.563718 1.560014 2.041239 15 6 0 3.783345 3.433842 -1.711807 16 6 0 2.833042 3.561039 -2.846699 17 6 0 4.201336 2.087526 -1.668975 18 8 0 2.700395 2.312315 -3.478899 19 8 0 2.198553 4.482884 -3.335205 20 6 0 3.533237 1.393584 -2.807821 21 1 0 5.150069 1.726238 -1.263844 22 8 0 3.579391 0.267272 -3.276229 23 1 0 4.350441 4.310293 -1.383825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384593 0.000000 3 C 2.393025 2.711208 0.000000 4 C 1.384189 2.384673 1.411152 0.000000 5 H 1.100714 2.162334 3.397391 2.157688 0.000000 6 H 2.153778 3.382027 2.200972 1.099722 2.482903 7 H 3.395177 3.803165 1.101760 2.187508 4.313477 8 H 2.163211 1.102544 3.801008 3.384816 2.502362 9 C 2.892175 2.518574 1.477512 2.507964 3.988280 10 H 3.787132 3.234487 2.133200 3.379160 4.883318 11 H 3.550644 3.313087 2.121418 3.055022 4.587654 12 C 2.459118 1.483217 2.497119 2.855234 3.434539 13 H 3.375272 2.141076 3.321509 3.843439 4.285916 14 H 2.890395 2.109783 3.174720 3.353645 3.717626 15 C 3.050031 2.930946 2.138195 2.707122 3.880633 16 C 3.406932 3.772413 2.852746 2.923389 3.922826 17 C 2.712489 2.161358 2.879959 3.047276 3.410589 18 O 3.349397 3.718695 3.748248 3.371416 3.520891 19 O 4.278994 4.848504 3.415355 3.507383 4.719787 20 C 2.945582 2.841149 3.784008 3.452348 3.175775 21 H 3.364632 2.377881 3.541485 3.866087 4.079273 22 O 3.568366 3.408015 4.878276 4.358798 3.478330 23 H 3.898492 3.652315 2.358622 3.366808 4.830833 6 7 8 9 10 6 H 0.000000 7 H 2.553761 0.000000 8 H 4.292628 4.883907 0.000000 9 C 3.488867 2.190345 3.506214 0.000000 10 H 4.314850 2.489973 4.099939 1.123718 0.000000 11 H 3.888970 2.555084 4.271078 1.125571 1.799284 12 C 3.943980 3.489234 2.216353 1.515374 2.178344 13 H 4.943149 4.211937 2.469698 2.173281 2.297655 14 H 4.353297 4.126890 2.636714 2.159678 2.950904 15 C 3.405433 2.532326 3.680306 2.676350 2.582463 16 C 3.161928 2.994385 4.451686 3.878993 3.946358 17 C 3.894741 3.633497 2.563098 3.012483 3.067250 18 O 3.574078 4.159500 4.094922 4.658130 4.858661 19 O 3.407165 3.179267 5.595518 4.631430 4.670939 20 C 4.000166 4.481801 2.950864 4.279427 4.483935 21 H 4.819144 4.328266 2.492102 3.207111 3.081893 22 O 4.842382 5.643621 3.125222 5.282809 5.540068 23 H 4.060866 2.420064 4.443813 2.616996 2.109518 11 12 13 14 15 11 H 0.000000 12 C 2.162287 0.000000 13 H 2.836819 1.122834 0.000000 14 H 2.251431 1.126741 1.804482 0.000000 15 C 3.737706 3.128145 3.391279 4.200574 0.000000 16 C 4.841410 4.340084 4.752846 5.331972 1.485677 17 C 4.128325 2.727834 2.794245 3.801383 1.410361 18 O 5.673430 4.688433 5.056915 5.637660 2.356528 19 O 5.454408 5.333975 5.818576 6.270007 2.499495 20 C 5.352874 3.903629 4.093480 4.852011 2.329476 21 H 4.279796 2.629065 2.257844 3.669838 2.232603 22 O 6.327854 4.641965 4.749911 5.472375 3.537821 23 H 3.568035 3.413084 3.523369 4.462514 1.094229 16 17 18 19 20 16 C 0.000000 17 C 2.330344 0.000000 18 O 1.405910 2.362029 0.000000 19 O 1.221070 3.539096 2.232457 0.000000 20 C 2.278079 1.491604 1.409978 3.406360 0.000000 21 H 3.352691 1.093049 3.354230 4.538841 2.260237 22 O 3.404472 2.506671 2.235153 4.436392 1.220702 23 H 2.236937 2.245938 3.332253 2.910033 3.347056 21 22 23 21 H 0.000000 22 O 2.940290 0.000000 23 H 2.707608 4.530092 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 6 0 -0.889495 0.655712 1.454600 2 6 0 -1.307400 1.349061 0.331336 3 6 0 -1.323350 -1.360595 0.240992 4 6 0 -0.899924 -0.728207 1.429330 5 1 0 -0.432953 1.188870 2.302470 6 1 0 -0.467384 -1.293550 2.267592 7 1 0 -1.187524 -2.445480 0.105151 8 1 0 -1.140614 2.436003 0.251693 9 6 0 -2.355427 -0.737322 -0.613050 10 1 0 -2.178172 -1.025779 -1.684551 11 1 0 -3.356709 -1.168137 -0.332438 12 6 0 -2.410088 0.770725 -0.474605 13 1 0 -2.428757 1.249861 -1.489907 14 1 0 -3.375055 1.053213 0.033907 15 6 0 0.292559 -0.713845 -1.000955 16 6 0 1.483141 -1.129810 -0.215638 17 6 0 0.265787 0.696261 -0.999229 18 8 0 2.162848 0.016257 0.232816 19 8 0 1.982452 -2.203754 0.081590 20 6 0 1.468232 1.148079 -0.241028 21 1 0 -0.189331 1.327038 -1.767176 22 8 0 1.968793 2.232085 0.012907 23 1 0 -0.100453 -1.379097 -1.775757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603675 0.8510139 0.6478422 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 468.4246356811 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.025945 0.005264 -0.019498 Ang= 3.77 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) = -0.497551043213E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 6 -0.013063294 -0.008852390 -0.004998682 2 6 0.010252840 -0.002298545 -0.003155700 3 6 -0.015458872 -0.005045701 -0.014530520 4 6 0.005965017 0.018137721 0.006090865 5 1 -0.000450868 -0.000713243 -0.001329686 6 1 0.001125438 0.003019322 -0.000513103 7 1 -0.002876929 -0.000008711 -0.000552149 8 1 0.000255787 0.000346331 0.000456896 9 6 0.004096258 0.001043265 0.006330558 10 1 0.001124284 -0.000221055 0.001839044 11 1 -0.000419022 0.000275476 0.000527110 12 6 0.009423724 -0.003877835 0.006688257 13 1 0.000477123 0.000556785 0.000785816 14 1 0.000609541 -0.000548201 0.000634056 15 6 -0.003096867 0.002899025 0.005718630 16 6 -0.000746634 0.002116416 -0.003180179 17 6 -0.000880664 -0.004289684 0.000943115 18 8 -0.000348212 -0.002596611 -0.000531497 19 8 -0.000491210 -0.000259024 0.000578368 20 6 0.002395587 0.000906057 0.000606854 21 1 0.000734401 -0.000035117 -0.002047915 22 8 -0.000873033 0.000392875 0.001284691 23 1 0.002245604 -0.000947156 -0.001644829 ------------------------------------------------------------------- Cartesian Forces: Max 0.018137721 RMS 0.004851784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014847903 RMS 0.002556109 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 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 --- -0.10024 -0.00094 0.00291 0.00431 0.00631 Eigenvalues --- 0.00736 0.01157 0.01501 0.01742 0.01938 Eigenvalues --- 0.02386 0.02490 0.03098 0.03222 0.03290 Eigenvalues --- 0.03482 0.03593 0.03646 0.03673 0.03787 Eigenvalues --- 0.04132 0.04190 0.04517 0.04605 0.04910 Eigenvalues --- 0.05956 0.06372 0.06758 0.07141 0.07291 Eigenvalues --- 0.07844 0.09069 0.09742 0.10594 0.11931 Eigenvalues --- 0.13147 0.13620 0.15348 0.17462 0.19551 Eigenvalues --- 0.26379 0.28144 0.29974 0.31483 0.31856 Eigenvalues --- 0.32068 0.32250 0.32341 0.32429 0.32886 Eigenvalues --- 0.33890 0.34964 0.36536 0.37088 0.38697 Eigenvalues --- 0.40562 0.41181 0.46989 0.47512 0.49806 Eigenvalues --- 0.55272 1.29143 1.37141 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 R2 1 0.59632 0.45653 -0.28982 -0.16236 0.15002 D84 R7 D83 D66 D75 1 -0.14919 -0.13405 -0.13215 0.13011 -0.12195 RFO step: Lambda0=5.805948364D-05 Lambda=-4.26015410D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.06701015 RMS(Int)= 0.00238135 Iteration 2 RMS(Cart)= 0.00303841 RMS(Int)= 0.00062745 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00062744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61650 0.01485 0.00000 0.03645 0.03740 2.65390 R2 2.61574 0.01104 0.00000 0.03991 0.04098 2.65672 R3 2.08005 0.00125 0.00000 0.00098 0.00098 2.08103 R4 2.08351 -0.00030 0.00000 0.00515 0.00515 2.08865 R5 2.80287 0.00829 0.00000 0.01687 0.01677 2.81964 R6 4.08437 -0.00186 0.00000 -0.12704 -0.12676 3.95761 R7 2.66669 -0.01295 0.00000 -0.04549 -0.04547 2.62122 R8 2.08203 0.00060 0.00000 0.00005 0.00005 2.08208 R9 2.79209 0.01391 0.00000 0.04726 0.04682 2.83891 R10 4.04060 -0.00004 0.00000 0.14480 0.14424 4.18484 R11 2.07817 -0.00008 0.00000 0.00688 0.00688 2.08506 R12 2.12352 0.00039 0.00000 0.00129 0.00129 2.12481 R13 2.12702 0.00069 0.00000 -0.00252 -0.00252 2.12450 R14 2.86364 0.00580 0.00000 0.02599 0.02550 2.88914 R15 2.12185 0.00036 0.00000 -0.00413 -0.00413 2.11772 R16 2.12923 0.00057 0.00000 0.00111 0.00111 2.13034 R17 2.80752 0.00283 0.00000 0.00194 0.00190 2.80943 R18 2.66520 0.00324 0.00000 -0.02036 -0.02094 2.64425 R19 2.06779 -0.00009 0.00000 -0.00687 -0.00687 2.06092 R20 2.65679 0.00220 0.00000 0.01747 0.01759 2.67438 R21 2.30749 -0.00017 0.00000 -0.00103 -0.00103 2.30646 R22 2.81872 -0.00218 0.00000 0.01321 0.01316 2.83188 R23 2.06556 -0.00011 0.00000 0.00471 0.00471 2.07027 R24 2.66447 0.00027 0.00000 -0.00738 -0.00727 2.65721 R25 2.30679 -0.00089 0.00000 -0.00186 -0.00186 2.30494 A1 2.07553 -0.00413 0.00000 -0.04850 -0.04809 2.02745 A2 2.10312 0.00204 0.00000 0.01645 0.01586 2.11898 A3 2.09609 0.00197 0.00000 0.02723 0.02669 2.12278 A4 2.10205 0.00059 0.00000 -0.00259 -0.00295 2.09911 A5 2.06003 0.00090 0.00000 0.01633 0.01329 2.07332 A6 1.69964 -0.00270 0.00000 0.04188 0.04109 1.74073 A7 2.04611 -0.00147 0.00000 -0.04460 -0.04457 2.00154 A8 1.71447 -0.00011 0.00000 -0.00974 -0.00930 1.70517 A9 1.65977 0.00285 0.00000 0.04373 0.04381 1.70357 A10 2.10378 -0.00271 0.00000 -0.02433 -0.02394 2.07984 A11 2.10286 0.00141 0.00000 0.01347 0.01226 2.11513 A12 1.69795 -0.00014 0.00000 -0.01256 -0.01276 1.68520 A13 2.01554 0.00104 0.00000 0.02032 0.02086 2.03640 A14 1.70425 0.00114 0.00000 0.03062 0.03084 1.73509 A15 1.63540 -0.00017 0.00000 -0.04246 -0.04217 1.59323 A16 2.05520 0.00315 0.00000 0.02422 0.02357 2.07878 A17 2.09105 0.00159 0.00000 -0.00087 -0.00110 2.08994 A18 2.12885 -0.00486 0.00000 -0.02887 -0.02892 2.09993 A19 1.90996 0.00101 0.00000 0.00050 0.00046 1.91042 A20 1.89212 -0.00103 0.00000 0.01244 0.01353 1.90565 A21 1.97381 0.00172 0.00000 -0.00234 -0.00450 1.96930 A22 1.85437 -0.00009 0.00000 -0.00670 -0.00694 1.84743 A23 1.92651 -0.00223 0.00000 -0.01781 -0.01664 1.90987 A24 1.90290 0.00052 0.00000 0.01427 0.01428 1.91718 A25 1.99419 -0.00369 0.00000 -0.03455 -0.03600 1.95820 A26 1.91485 0.00204 0.00000 0.01988 0.02106 1.93591 A27 1.86890 0.00084 0.00000 -0.01036 -0.01077 1.85814 A28 1.92053 0.00062 0.00000 0.01514 0.01565 1.93618 A29 1.89824 0.00125 0.00000 0.00534 0.00521 1.90345 A30 1.86175 -0.00091 0.00000 0.00625 0.00602 1.86777 A31 1.78637 -0.00162 0.00000 -0.00369 -0.00370 1.78267 A32 1.86227 0.00153 0.00000 -0.02282 -0.02349 1.83878 A33 1.52673 0.00128 0.00000 0.02276 0.02271 1.54944 A34 1.86973 -0.00033 0.00000 -0.00431 -0.00452 1.86520 A35 2.08506 0.00099 0.00000 0.02988 0.02995 2.11501 A36 2.21668 -0.00134 0.00000 -0.02346 -0.02323 2.19345 A37 1.90478 -0.00128 0.00000 -0.00076 -0.00098 1.90379 A38 2.34985 0.00060 0.00000 0.00431 0.00436 2.35421 A39 2.02820 0.00069 0.00000 -0.00313 -0.00308 2.02512 A40 1.89288 0.00036 0.00000 0.02083 0.01983 1.91271 A41 1.75418 -0.00057 0.00000 -0.10188 -0.10167 1.65250 A42 1.52593 0.00012 0.00000 0.06414 0.06145 1.58738 A43 1.86311 0.00001 0.00000 0.01505 0.01507 1.87819 A44 2.19447 0.00052 0.00000 0.03169 0.03010 2.22457 A45 2.11529 -0.00053 0.00000 -0.04723 -0.04581 2.06948 A46 1.88493 0.00034 0.00000 0.00203 0.00198 1.88691 A47 1.90161 0.00127 0.00000 -0.01063 -0.01101 1.89060 A48 2.35364 -0.00087 0.00000 -0.00891 -0.00900 2.34463 A49 2.02741 -0.00039 0.00000 0.02063 0.02054 2.04795 D1 -2.94750 0.00096 0.00000 -0.05471 -0.05545 -3.00295 D2 0.61148 0.00125 0.00000 0.03739 0.03781 0.64929 D3 -1.13063 -0.00073 0.00000 -0.04033 -0.04105 -1.17168 D4 0.05500 0.00020 0.00000 -0.09206 -0.09252 -0.03752 D5 -2.66921 0.00049 0.00000 0.00004 0.00075 -2.66846 D6 1.87186 -0.00148 0.00000 -0.07768 -0.07811 1.79375 D7 0.01478 0.00053 0.00000 0.02846 0.02859 0.04337 D8 3.02278 -0.00083 0.00000 -0.01913 -0.01957 3.00321 D9 -2.98829 0.00128 0.00000 0.06650 0.06664 -2.92165 D10 0.01970 -0.00009 0.00000 0.01891 0.01849 0.03819 D11 -0.67516 0.00061 0.00000 -0.11669 -0.11677 -0.79193 D12 -2.84119 0.00090 0.00000 -0.12686 -0.12695 -2.96815 D13 1.42794 0.00048 0.00000 -0.13874 -0.13889 1.28905 D14 2.87040 0.00041 0.00000 -0.03707 -0.03763 2.83277 D15 0.70437 0.00071 0.00000 -0.04723 -0.04781 0.65656 D16 -1.30968 0.00029 0.00000 -0.05912 -0.05974 -1.36943 D17 1.09050 -0.00072 0.00000 -0.04084 -0.04022 1.05028 D18 -1.07553 -0.00042 0.00000 -0.05100 -0.05040 -1.12593 D19 -3.08958 -0.00084 0.00000 -0.06289 -0.06234 3.13127 D20 0.95146 -0.00026 0.00000 -0.02660 -0.02711 0.92435 D21 -0.99928 -0.00014 0.00000 -0.00602 -0.00622 -1.00549 D22 -3.11578 0.00040 0.00000 0.03606 0.03735 -3.07842 D23 3.08666 -0.00036 0.00000 -0.02108 -0.02192 3.06474 D24 1.13593 -0.00024 0.00000 -0.00050 -0.00103 1.13490 D25 -0.98057 0.00031 0.00000 0.04158 0.04254 -0.93803 D26 -1.12835 -0.00128 0.00000 -0.05929 -0.06020 -1.18855 D27 -3.07909 -0.00116 0.00000 -0.03870 -0.03931 -3.11839 D28 1.08760 -0.00061 0.00000 0.00337 0.00427 1.09186 D29 2.95658 -0.00027 0.00000 -0.02947 -0.02957 2.92702 D30 -0.04834 0.00059 0.00000 0.01682 0.01658 -0.03176 D31 -0.56965 -0.00082 0.00000 0.00355 0.00355 -0.56610 D32 2.70861 0.00003 0.00000 0.04984 0.04970 2.75830 D33 1.15251 -0.00080 0.00000 -0.05137 -0.05172 1.10079 D34 -1.85241 0.00006 0.00000 -0.00508 -0.00557 -1.85799 D35 2.61335 0.00090 0.00000 -0.10798 -0.10902 2.50433 D36 -1.65441 0.00078 0.00000 -0.10884 -0.10956 -1.76397 D37 0.45794 0.00182 0.00000 -0.08362 -0.08479 0.37315 D38 -0.89438 -0.00042 0.00000 -0.08592 -0.08607 -0.98045 D39 1.12105 -0.00055 0.00000 -0.08678 -0.08662 1.03443 D40 -3.04979 0.00050 0.00000 -0.06156 -0.06184 -3.11163 D41 0.85592 0.00092 0.00000 -0.06966 -0.06997 0.78595 D42 2.87135 0.00079 0.00000 -0.07052 -0.07052 2.80083 D43 -1.29949 0.00184 0.00000 -0.04530 -0.04574 -1.34523 D44 0.91971 -0.00254 0.00000 -0.05106 -0.05106 0.86865 D45 -1.04137 -0.00206 0.00000 -0.03654 -0.03641 -1.07778 D46 3.00763 -0.00136 0.00000 -0.01551 -0.01534 2.99229 D47 -1.21442 0.00003 0.00000 -0.03006 -0.03025 -1.24467 D48 3.10769 0.00051 0.00000 -0.01555 -0.01560 3.09209 D49 0.87351 0.00121 0.00000 0.00549 0.00547 0.87898 D50 3.03828 -0.00116 0.00000 -0.04729 -0.04734 2.99094 D51 1.07720 -0.00068 0.00000 -0.03277 -0.03269 1.04451 D52 -1.15699 0.00002 0.00000 -0.01173 -0.01161 -1.16860 D53 0.14341 -0.00018 0.00000 0.12499 0.12396 0.26737 D54 2.30640 0.00027 0.00000 0.13759 0.13703 2.44343 D55 -1.94328 0.00024 0.00000 0.15671 0.15644 -1.78684 D56 -2.00285 -0.00107 0.00000 0.13936 0.13873 -1.86412 D57 0.16015 -0.00062 0.00000 0.15197 0.15180 0.31195 D58 2.19365 -0.00065 0.00000 0.17108 0.17121 2.36486 D59 2.24964 0.00000 0.00000 0.14924 0.14837 2.39802 D60 -1.87055 0.00045 0.00000 0.16184 0.16145 -1.70911 D61 0.16295 0.00042 0.00000 0.18096 0.18085 0.34381 D62 -1.96746 -0.00001 0.00000 0.05337 0.05391 -1.91354 D63 1.20493 -0.00053 0.00000 0.03525 0.03564 1.24057 D64 -0.01194 0.00088 0.00000 0.02499 0.02488 0.01295 D65 -3.12273 0.00037 0.00000 0.00687 0.00661 -3.11612 D66 2.67294 -0.00083 0.00000 0.02094 0.02106 2.69401 D67 -0.43785 -0.00135 0.00000 0.00282 0.00279 -0.43506 D68 0.05371 -0.00146 0.00000 0.04740 0.04774 0.10145 D69 1.93044 -0.00196 0.00000 -0.05279 -0.05288 1.87756 D70 -1.69995 -0.00215 0.00000 -0.06873 -0.06869 -1.76864 D71 -1.84931 -0.00016 0.00000 0.06320 0.06358 -1.78574 D72 0.02741 -0.00065 0.00000 -0.03699 -0.03704 -0.00963 D73 2.68021 -0.00084 0.00000 -0.05293 -0.05286 2.62735 D74 1.79386 0.00090 0.00000 0.04877 0.04910 1.84295 D75 -2.61260 0.00040 0.00000 -0.05141 -0.05153 -2.66413 D76 0.04020 0.00021 0.00000 -0.06735 -0.06734 -0.02714 D77 -0.00980 -0.00072 0.00000 -0.00120 -0.00110 -0.01090 D78 3.10737 -0.00030 0.00000 0.01331 0.01344 3.12082 D79 1.93923 0.00037 0.00000 0.02403 0.02352 1.96275 D80 -1.23996 0.00088 0.00000 0.06301 0.06225 -1.17772 D81 -0.03440 0.00021 0.00000 0.03763 0.03768 0.00328 D82 3.06960 0.00071 0.00000 0.07661 0.07641 -3.13718 D83 -2.71415 0.00005 0.00000 0.02696 0.02809 -2.68606 D84 0.38985 0.00055 0.00000 0.06594 0.06682 0.45667 D85 0.02695 0.00035 0.00000 -0.02236 -0.02207 0.00487 D86 -3.08495 -0.00003 0.00000 -0.05257 -0.05268 -3.13763 Item Value Threshold Converged? Maximum Force 0.014848 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.352943 0.001800 NO RMS Displacement 0.067353 0.001200 NO Predicted change in Energy=-2.854447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923836 1.448352 -0.410787 2 6 0 3.258643 1.166644 -0.077278 3 6 0 2.477327 3.749692 0.030864 4 6 0 1.533521 2.795953 -0.320740 5 1 0 1.276659 0.689697 -0.878039 6 1 0 0.541586 3.104591 -0.692521 7 1 0 2.234545 4.817065 -0.094454 8 1 0 3.674511 0.157008 -0.248462 9 6 0 3.605252 3.419916 0.966757 10 1 0 4.533832 3.963555 0.640460 11 1 0 3.362584 3.814241 1.991222 12 6 0 3.894021 1.920487 1.042698 13 1 0 4.997114 1.726564 1.080502 14 1 0 3.453827 1.508600 1.995301 15 6 0 3.789967 3.467622 -1.730251 16 6 0 2.821598 3.536574 -2.856190 17 6 0 4.231292 2.141902 -1.654880 18 8 0 2.683962 2.249123 -3.427478 19 8 0 2.162849 4.424905 -3.372519 20 6 0 3.528472 1.368300 -2.728790 21 1 0 5.203997 1.782544 -1.301441 22 8 0 3.544383 0.203233 -3.089459 23 1 0 4.357200 4.345475 -1.418787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404385 0.000000 3 C 2.407816 2.700794 0.000000 4 C 1.405874 2.385365 1.387088 0.000000 5 H 1.101235 2.190196 3.410466 2.193826 0.000000 6 H 2.175572 3.393605 2.164840 1.103364 2.531098 7 H 3.397770 3.791391 1.101787 2.151171 4.308912 8 H 2.181464 1.105267 3.797190 3.398984 2.535709 9 C 2.934596 2.507465 1.502286 2.517747 4.034812 10 H 3.774049 3.156574 2.155587 3.359920 4.861394 11 H 3.665662 3.361438 2.151942 3.118903 4.727210 12 C 2.493423 1.492089 2.525237 2.863104 3.471982 13 H 3.427300 2.162463 3.397663 3.886328 4.330446 14 H 2.851975 2.109648 3.136090 3.272445 3.696856 15 C 3.049735 2.882555 2.214523 2.743977 3.841854 16 C 3.338659 3.678305 2.915308 2.938737 3.795343 17 C 2.711666 2.094278 2.916010 3.079883 3.382637 18 O 3.212390 3.567332 3.775517 3.357731 3.303324 19 O 4.205812 4.761895 3.483938 3.516091 4.578159 20 C 2.820356 2.672824 3.793629 3.437547 2.992732 21 H 3.415319 2.379561 3.616550 3.932069 4.098483 22 O 3.369240 3.175380 4.842767 4.293200 3.204621 23 H 3.915438 3.620972 2.447523 3.402924 4.811118 6 7 8 9 10 6 H 0.000000 7 H 2.481202 0.000000 8 H 4.324425 4.879893 0.000000 9 C 3.498383 2.226440 3.482545 0.000000 10 H 4.295658 2.560332 4.002301 1.124399 0.000000 11 H 3.957791 2.574525 4.299864 1.124237 1.794067 12 C 3.956249 3.526634 2.196619 1.528869 2.178367 13 H 4.989418 4.308539 2.445185 2.194916 2.326455 14 H 4.272320 4.098740 2.628683 2.175766 3.004797 15 C 3.429380 2.629861 3.628939 2.703747 2.533684 16 C 3.172779 3.100238 4.353065 3.904183 3.916710 17 C 3.932789 3.684891 2.495561 2.982989 2.945935 18 O 3.577931 4.231471 3.932464 4.639917 4.786377 19 O 3.399134 3.302217 5.500891 4.681864 4.683845 20 C 4.010310 4.528571 2.764161 4.227540 4.370119 21 H 4.884328 4.413931 2.467886 3.222064 2.996149 22 O 4.814558 5.654483 2.844352 5.177223 5.388072 23 H 4.077520 2.545962 4.402156 2.667004 2.101799 11 12 13 14 15 11 H 0.000000 12 C 2.183673 0.000000 13 H 2.803478 1.120647 0.000000 14 H 2.307449 1.127330 1.807235 0.000000 15 C 3.761937 3.177059 3.519776 4.222617 0.000000 16 C 4.885404 4.354671 4.848355 5.296164 1.486684 17 C 4.104319 2.727583 2.870767 3.785412 1.399279 18 O 5.680883 4.642706 5.093684 5.526988 2.364014 19 O 5.530100 5.363135 5.928195 6.243793 2.502188 20 C 5.318709 3.829186 4.098288 4.726764 2.339361 21 H 4.284883 2.688876 2.391566 3.742546 2.241171 22 O 6.235844 4.488422 4.671139 5.250425 3.544572 23 H 3.591606 3.486261 3.676225 4.529894 1.090592 16 17 18 19 20 16 C 0.000000 17 C 2.318510 0.000000 18 O 1.415219 2.355382 0.000000 19 O 1.220524 3.527158 2.237992 0.000000 20 C 2.284144 1.498566 1.406133 3.409127 0.000000 21 H 3.342108 1.095542 3.329910 4.529902 2.239711 22 O 3.418771 2.507648 2.245049 4.450986 1.219720 23 H 2.253557 2.219758 3.351008 2.939142 3.356556 21 22 23 21 H 0.000000 22 O 2.906123 0.000000 23 H 2.701749 4.539822 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 6 0 -0.778976 0.627018 1.460162 2 6 0 -1.213501 1.302175 0.307925 3 6 0 -1.346221 -1.395238 0.282756 4 6 0 -0.883161 -0.774740 1.433656 5 1 0 -0.232561 1.150432 2.260279 6 1 0 -0.440317 -1.372100 2.248801 7 1 0 -1.238505 -2.487005 0.180893 8 1 0 -1.042543 2.388909 0.201172 9 6 0 -2.361527 -0.732028 -0.603906 10 1 0 -2.133818 -0.971745 -1.678596 11 1 0 -3.375164 -1.173034 -0.399058 12 6 0 -2.408760 0.785037 -0.420262 13 1 0 -2.532401 1.304016 -1.405768 14 1 0 -3.305885 1.052044 0.208026 15 6 0 0.307030 -0.743327 -1.038564 16 6 0 1.507330 -1.111196 -0.242209 17 6 0 0.241425 0.654348 -1.052042 18 8 0 2.133057 0.069571 0.223729 19 8 0 2.045718 -2.161368 0.069168 20 6 0 1.397178 1.170278 -0.249701 21 1 0 -0.179753 1.294081 -1.835345 22 8 0 1.795944 2.282574 0.052789 23 1 0 -0.081708 -1.405795 -1.812779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508246 0.8695113 0.6593087 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 469.3232300757 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.003033 -0.005935 -0.007849 Ang= -1.18 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) = -0.485778037764E-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 6 0.007925663 0.011487880 0.003580210 2 6 -0.003681486 -0.006627899 0.002446869 3 6 0.010249282 -0.000740802 0.005187327 4 6 -0.003662487 -0.011896026 -0.005082221 5 1 0.000763868 0.001877044 0.001241277 6 1 0.001174002 -0.000562286 0.000552220 7 1 0.001986143 0.000354984 0.000457858 8 1 -0.002130213 0.000121444 -0.001669126 9 6 -0.001972529 -0.001500465 -0.004749618 10 1 -0.000503417 0.000149854 0.001352884 11 1 -0.002026952 -0.001478742 -0.000812257 12 6 -0.005688617 0.006518687 -0.000271600 13 1 -0.000511077 0.001576268 -0.000968287 14 1 0.001551664 0.000879280 0.000461661 15 6 -0.003812363 0.005726574 -0.000675567 16 6 -0.001180276 -0.000782132 -0.000868887 17 6 0.001907899 -0.018031840 -0.000724108 18 8 -0.000704537 0.001293054 -0.000304980 19 8 0.000271833 -0.001202043 0.000132051 20 6 0.001994958 0.008054314 0.001297168 21 1 -0.000097622 0.002907886 0.001219691 22 8 -0.000676698 -0.000385388 -0.001656239 23 1 -0.001177039 0.002260356 -0.000146325 ------------------------------------------------------------------- Cartesian Forces: Max 0.018031840 RMS 0.004165729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591201 RMS 0.001880812 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 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 --- -0.09942 -0.00312 0.00367 0.00452 0.00661 Eigenvalues --- 0.00772 0.01193 0.01601 0.01827 0.01948 Eigenvalues --- 0.02431 0.02538 0.03154 0.03210 0.03352 Eigenvalues --- 0.03494 0.03614 0.03652 0.03725 0.03948 Eigenvalues --- 0.04149 0.04260 0.04593 0.04700 0.04900 Eigenvalues --- 0.06020 0.06430 0.06940 0.07204 0.07303 Eigenvalues --- 0.07881 0.09070 0.09787 0.10641 0.12013 Eigenvalues --- 0.13146 0.13566 0.15416 0.17577 0.19424 Eigenvalues --- 0.26553 0.28085 0.29954 0.31483 0.31895 Eigenvalues --- 0.32084 0.32250 0.32343 0.32443 0.32896 Eigenvalues --- 0.33886 0.34911 0.36546 0.37071 0.38682 Eigenvalues --- 0.40528 0.41188 0.46945 0.47804 0.50219 Eigenvalues --- 0.55245 1.29147 1.37136 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.58669 0.46616 -0.28687 -0.16547 -0.14946 R2 D66 R7 D83 D74 1 0.14762 0.13096 -0.13085 -0.12968 -0.12211 RFO step: Lambda0=1.982551443D-04 Lambda=-4.15122982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06424890 RMS(Int)= 0.00308249 Iteration 2 RMS(Cart)= 0.00341259 RMS(Int)= 0.00069433 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00069426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65390 -0.00767 0.00000 -0.01256 -0.01219 2.64171 R2 2.65672 -0.00959 0.00000 -0.00949 -0.00898 2.64774 R3 2.08103 -0.00227 0.00000 -0.00100 -0.00100 2.08003 R4 2.08865 -0.00065 0.00000 -0.00412 -0.00412 2.08453 R5 2.81964 0.00056 0.00000 -0.00079 -0.00089 2.81875 R6 3.95761 0.00109 0.00000 0.08735 0.08753 4.04514 R7 2.62122 0.00360 0.00000 0.01128 0.01139 2.63261 R8 2.08208 -0.00015 0.00000 0.00062 0.00062 2.08270 R9 2.83891 -0.00776 0.00000 -0.01110 -0.01127 2.82764 R10 4.18484 -0.00275 0.00000 -0.07624 -0.07652 4.10832 R11 2.08506 -0.00140 0.00000 -0.00339 -0.00339 2.08166 R12 2.12481 -0.00074 0.00000 -0.00263 -0.00263 2.12218 R13 2.12450 -0.00082 0.00000 0.00209 0.00209 2.12659 R14 2.88914 -0.00470 0.00000 -0.00825 -0.00856 2.88058 R15 2.11772 -0.00081 0.00000 0.00201 0.00201 2.11972 R16 2.13034 -0.00054 0.00000 -0.00165 -0.00165 2.12869 R17 2.80943 0.00041 0.00000 0.00340 0.00328 2.81271 R18 2.64425 0.00753 0.00000 0.01337 0.01279 2.65704 R19 2.06092 0.00117 0.00000 0.00314 0.00314 2.06406 R20 2.67438 -0.00270 0.00000 -0.00972 -0.00939 2.66499 R21 2.30646 -0.00108 0.00000 0.00022 0.00022 2.30668 R22 2.83188 -0.00241 0.00000 -0.01124 -0.01136 2.82052 R23 2.07027 -0.00065 0.00000 -0.00357 -0.00357 2.06670 R24 2.65721 0.00032 0.00000 0.00307 0.00339 2.66060 R25 2.30494 0.00085 0.00000 0.00111 0.00111 2.30605 A1 2.02745 0.00455 0.00000 0.02347 0.02278 2.05022 A2 2.11898 -0.00169 0.00000 -0.00911 -0.00880 2.11018 A3 2.12278 -0.00276 0.00000 -0.01281 -0.01244 2.11034 A4 2.09911 0.00017 0.00000 -0.00173 -0.00186 2.09724 A5 2.07332 -0.00317 0.00000 0.01283 0.01049 2.08382 A6 1.74073 -0.00048 0.00000 -0.03158 -0.03113 1.70961 A7 2.00154 0.00321 0.00000 0.01583 0.01644 2.01798 A8 1.70517 -0.00049 0.00000 0.00562 0.00569 1.71086 A9 1.70357 0.00066 0.00000 -0.02827 -0.02822 1.67535 A10 2.07984 0.00156 0.00000 0.01073 0.01076 2.09060 A11 2.11513 -0.00097 0.00000 -0.01603 -0.01740 2.09773 A12 1.68520 -0.00079 0.00000 0.00040 0.00091 1.68611 A13 2.03640 -0.00073 0.00000 -0.00657 -0.00582 2.03058 A14 1.73509 -0.00152 0.00000 -0.01642 -0.01608 1.71901 A15 1.59323 0.00264 0.00000 0.04977 0.04913 1.64237 A16 2.07878 -0.00145 0.00000 -0.00926 -0.01022 2.06856 A17 2.08994 0.00065 0.00000 0.00591 0.00637 2.09632 A18 2.09993 0.00095 0.00000 0.00540 0.00584 2.10577 A19 1.91042 0.00010 0.00000 0.00623 0.00704 1.91746 A20 1.90565 -0.00067 0.00000 -0.02187 -0.02025 1.88540 A21 1.96930 0.00042 0.00000 0.01569 0.01149 1.98080 A22 1.84743 0.00040 0.00000 0.00773 0.00716 1.85459 A23 1.90987 0.00054 0.00000 0.00295 0.00413 1.91400 A24 1.91718 -0.00080 0.00000 -0.01123 -0.01007 1.90712 A25 1.95820 0.00093 0.00000 0.02123 0.01708 1.97528 A26 1.93591 0.00029 0.00000 -0.01177 -0.01002 1.92589 A27 1.85814 0.00041 0.00000 0.01021 0.01094 1.86907 A28 1.93618 -0.00084 0.00000 -0.01321 -0.01210 1.92408 A29 1.90345 -0.00100 0.00000 -0.00184 -0.00078 1.90267 A30 1.86777 0.00020 0.00000 -0.00468 -0.00530 1.86247 A31 1.78267 0.00148 0.00000 -0.02090 -0.02042 1.76225 A32 1.83878 -0.00105 0.00000 0.02773 0.02688 1.86566 A33 1.54944 -0.00088 0.00000 -0.00010 -0.00011 1.54933 A34 1.86520 -0.00003 0.00000 0.00051 0.00068 1.86588 A35 2.11501 -0.00099 0.00000 -0.01043 -0.01038 2.10463 A36 2.19345 0.00131 0.00000 0.00575 0.00552 2.19897 A37 1.90379 0.00023 0.00000 0.00037 0.00004 1.90384 A38 2.35421 0.00058 0.00000 -0.00261 -0.00244 2.35177 A39 2.02512 -0.00081 0.00000 0.00221 0.00238 2.02750 A40 1.91271 -0.00181 0.00000 -0.02224 -0.02306 1.88966 A41 1.65250 0.00366 0.00000 0.05911 0.05958 1.71208 A42 1.58738 0.00051 0.00000 -0.02899 -0.02977 1.55761 A43 1.87819 -0.00301 0.00000 -0.00736 -0.00709 1.87109 A44 2.22457 -0.00041 0.00000 -0.01251 -0.01335 2.21122 A45 2.06948 0.00267 0.00000 0.02287 0.02338 2.09286 A46 1.88691 0.00039 0.00000 -0.00152 -0.00139 1.88552 A47 1.89060 0.00244 0.00000 0.00810 0.00773 1.89833 A48 2.34463 0.00057 0.00000 0.00598 0.00610 2.35073 A49 2.04795 -0.00301 0.00000 -0.01406 -0.01393 2.03402 D1 -3.00295 0.00024 0.00000 0.03446 0.03377 -2.96918 D2 0.64929 -0.00112 0.00000 -0.02858 -0.02915 0.62014 D3 -1.17168 -0.00061 0.00000 0.02013 0.02002 -1.15166 D4 -0.03752 0.00064 0.00000 0.04295 0.04260 0.00509 D5 -2.66846 -0.00072 0.00000 -0.02008 -0.02032 -2.68878 D6 1.79375 -0.00020 0.00000 0.02863 0.02886 1.82261 D7 0.04337 -0.00066 0.00000 -0.02987 -0.02978 0.01359 D8 3.00321 0.00041 0.00000 -0.01662 -0.01641 2.98680 D9 -2.92165 -0.00119 0.00000 -0.03880 -0.03901 -2.96066 D10 0.03819 -0.00012 0.00000 -0.02555 -0.02564 0.01255 D11 -0.79193 0.00116 0.00000 0.13715 0.13704 -0.65489 D12 -2.96815 0.00134 0.00000 0.14759 0.14792 -2.82022 D13 1.28905 0.00073 0.00000 0.15340 0.15323 1.44228 D14 2.83277 0.00061 0.00000 0.08247 0.08200 2.91477 D15 0.65656 0.00079 0.00000 0.09291 0.09288 0.74944 D16 -1.36943 0.00017 0.00000 0.09873 0.09818 -1.27124 D17 1.05028 0.00007 0.00000 0.08652 0.08621 1.13649 D18 -1.12593 0.00025 0.00000 0.09696 0.09709 -1.02884 D19 3.13127 -0.00036 0.00000 0.10278 0.10239 -3.04953 D20 0.92435 -0.00098 0.00000 0.04034 0.03988 0.96423 D21 -1.00549 0.00119 0.00000 0.02894 0.02895 -0.97655 D22 -3.07842 -0.00178 0.00000 0.00514 0.00534 -3.07309 D23 3.06474 -0.00107 0.00000 0.03161 0.03132 3.09606 D24 1.13490 0.00110 0.00000 0.02022 0.02038 1.15528 D25 -0.93803 -0.00187 0.00000 -0.00358 -0.00323 -0.94126 D26 -1.18855 0.00228 0.00000 0.04303 0.04335 -1.14520 D27 -3.11839 0.00445 0.00000 0.03163 0.03242 -3.08597 D28 1.09186 0.00148 0.00000 0.00783 0.00881 1.10067 D29 2.92702 0.00069 0.00000 0.02053 0.02077 2.94778 D30 -0.03176 -0.00035 0.00000 0.00716 0.00727 -0.02449 D31 -0.56610 0.00008 0.00000 -0.01954 -0.01881 -0.58492 D32 2.75830 -0.00096 0.00000 -0.03291 -0.03231 2.72600 D33 1.10079 0.00255 0.00000 0.03675 0.03634 1.13713 D34 -1.85799 0.00151 0.00000 0.02337 0.02284 -1.83515 D35 2.50433 0.00049 0.00000 0.14498 0.14408 2.64842 D36 -1.76397 0.00065 0.00000 0.14550 0.14519 -1.61878 D37 0.37315 -0.00056 0.00000 0.12604 0.12554 0.49869 D38 -0.98045 0.00034 0.00000 0.10926 0.10912 -0.87133 D39 1.03443 0.00051 0.00000 0.10979 0.11023 1.14466 D40 -3.11163 -0.00071 0.00000 0.09032 0.09058 -3.02105 D41 0.78595 -0.00010 0.00000 0.11569 0.11560 0.90155 D42 2.80083 0.00007 0.00000 0.11622 0.11671 2.91754 D43 -1.34523 -0.00115 0.00000 0.09675 0.09705 -1.24818 D44 0.86865 0.00093 0.00000 0.03697 0.03686 0.90551 D45 -1.07778 0.00077 0.00000 0.03495 0.03514 -1.04264 D46 2.99229 -0.00013 0.00000 0.02398 0.02417 3.01646 D47 -1.24467 -0.00013 0.00000 0.02955 0.02917 -1.21550 D48 3.09209 -0.00030 0.00000 0.02752 0.02744 3.11953 D49 0.87898 -0.00120 0.00000 0.01655 0.01648 0.89545 D50 2.99094 0.00027 0.00000 0.02820 0.02736 3.01830 D51 1.04451 0.00010 0.00000 0.02617 0.02564 1.07015 D52 -1.16860 -0.00080 0.00000 0.01520 0.01467 -1.15393 D53 0.26737 0.00007 0.00000 -0.16757 -0.16823 0.09914 D54 2.44343 0.00051 0.00000 -0.17721 -0.17796 2.26547 D55 -1.78684 -0.00036 0.00000 -0.19186 -0.19191 -1.97875 D56 -1.86412 -0.00073 0.00000 -0.18834 -0.18836 -2.05248 D57 0.31195 -0.00029 0.00000 -0.19799 -0.19810 0.11385 D58 2.36486 -0.00116 0.00000 -0.21263 -0.21205 2.15281 D59 2.39802 -0.00107 0.00000 -0.19298 -0.19362 2.20440 D60 -1.70911 -0.00064 0.00000 -0.20263 -0.20335 -1.91246 D61 0.34381 -0.00150 0.00000 -0.21727 -0.21730 0.12651 D62 -1.91354 -0.00046 0.00000 -0.03085 -0.03021 -1.94376 D63 1.24057 0.00002 0.00000 -0.02848 -0.02795 1.21262 D64 0.01295 -0.00104 0.00000 -0.00862 -0.00872 0.00423 D65 -3.11612 -0.00055 0.00000 -0.00625 -0.00646 -3.12258 D66 2.69401 -0.00007 0.00000 -0.01462 -0.01467 2.67934 D67 -0.43506 0.00042 0.00000 -0.01226 -0.01241 -0.44747 D68 0.10145 0.00024 0.00000 -0.05224 -0.05207 0.04938 D69 1.87756 0.00238 0.00000 0.00276 0.00302 1.88057 D70 -1.76864 0.00143 0.00000 0.01622 0.01649 -1.75216 D71 -1.78574 -0.00096 0.00000 -0.04047 -0.04055 -1.82629 D72 -0.00963 0.00117 0.00000 0.01452 0.01454 0.00491 D73 2.62735 0.00022 0.00000 0.02798 0.02801 2.65536 D74 1.84295 -0.00119 0.00000 -0.02854 -0.02868 1.81427 D75 -2.66413 0.00094 0.00000 0.02646 0.02641 -2.63772 D76 -0.02714 0.00000 0.00000 0.03992 0.03988 0.01274 D77 -0.01090 0.00046 0.00000 -0.00136 -0.00121 -0.01212 D78 3.12082 0.00009 0.00000 -0.00326 -0.00304 3.11778 D79 1.96275 -0.00214 0.00000 -0.01901 -0.01952 1.94323 D80 -1.17772 -0.00167 0.00000 -0.03670 -0.03722 -1.21494 D81 0.00328 -0.00092 0.00000 -0.01583 -0.01580 -0.01252 D82 -3.13718 -0.00045 0.00000 -0.03352 -0.03351 3.11249 D83 -2.68606 0.00077 0.00000 -0.01696 -0.01659 -2.70264 D84 0.45667 0.00124 0.00000 -0.03465 -0.03430 0.42237 D85 0.00487 0.00025 0.00000 0.01026 0.01025 0.01512 D86 -3.13763 -0.00012 0.00000 0.02452 0.02433 -3.11330 Item Value Threshold Converged? Maximum Force 0.009591 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.317725 0.001800 NO RMS Displacement 0.064414 0.001200 NO Predicted change in Energy=-3.290753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927794 1.447002 -0.371011 2 6 0 3.247051 1.144853 -0.021032 3 6 0 2.500874 3.751338 -0.011200 4 6 0 1.547612 2.795468 -0.355263 5 1 0 1.265325 0.677630 -0.796165 6 1 0 0.569336 3.098592 -0.760903 7 1 0 2.284807 4.820767 -0.167077 8 1 0 3.641359 0.125941 -0.173141 9 6 0 3.562821 3.427836 0.992091 10 1 0 4.483006 4.036865 0.783535 11 1 0 3.194452 3.750362 2.005343 12 6 0 3.926238 1.948119 1.036510 13 1 0 5.038557 1.819516 0.969896 14 1 0 3.609842 1.522157 2.030166 15 6 0 3.802620 3.433945 -1.723251 16 6 0 2.829838 3.549072 -2.843892 17 6 0 4.217199 2.091171 -1.677971 18 8 0 2.670259 2.284610 -3.447610 19 8 0 2.185647 4.463789 -3.332027 20 6 0 3.506481 1.372402 -2.776137 21 1 0 5.176893 1.715526 -1.311976 22 8 0 3.512377 0.226792 -3.196491 23 1 0 4.390590 4.298287 -1.406665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397933 0.000000 3 C 2.401635 2.711207 0.000000 4 C 1.401124 2.392558 1.393117 0.000000 5 H 1.100706 2.178615 3.404472 2.181586 0.000000 6 H 2.173747 3.396272 2.172319 1.101568 2.519266 7 H 3.398726 3.802576 1.102116 2.163493 4.312850 8 H 2.172707 1.103085 3.804003 3.397546 2.517550 9 C 2.907759 2.517566 1.496321 2.505258 4.004994 10 H 3.816998 3.246328 2.154524 3.384444 4.912573 11 H 3.543578 3.301157 2.132486 3.032550 4.583847 12 C 2.495198 1.491619 2.526056 2.883209 3.471786 13 H 3.407880 2.155598 3.336813 3.859433 4.319740 14 H 2.932675 2.116929 3.219663 3.400644 3.768040 15 C 3.048191 2.906226 2.174029 2.713689 3.859356 16 C 3.368608 3.731336 2.858894 2.899188 3.858246 17 C 2.713755 2.140595 2.912053 3.061418 3.389577 18 O 3.273882 3.656934 3.740173 3.329252 3.403877 19 O 4.234986 4.806724 3.410990 3.471528 4.648934 20 C 2.877924 2.776632 3.783578 3.423874 3.070143 21 H 3.393252 2.390919 3.605223 3.905541 4.079662 22 O 3.461669 3.316138 4.857123 4.304762 3.318744 23 H 3.907399 3.629298 2.411950 3.383258 4.821736 6 7 8 9 10 6 H 0.000000 7 H 2.502270 0.000000 8 H 4.315025 4.886886 0.000000 9 C 3.484586 2.217486 3.502348 0.000000 10 H 4.310737 2.519968 4.113261 1.123010 0.000000 11 H 3.868869 2.587011 4.252287 1.125344 1.798686 12 C 3.977822 3.520656 2.205616 1.524338 2.176429 13 H 4.960407 4.228871 2.475256 2.182884 2.293470 14 H 4.418131 4.179045 2.608634 2.170581 2.939432 15 C 3.390089 2.578509 3.656738 2.725917 2.666536 16 C 3.106709 3.013238 4.416933 3.907266 4.016109 17 C 3.893946 3.669827 2.541304 3.056814 3.148871 18 O 3.506400 4.164440 4.040424 4.670608 4.925346 19 O 3.329701 3.186562 5.560088 4.654869 4.732650 20 C 3.958247 4.493428 2.889194 4.292729 4.552387 21 H 4.842121 4.395165 2.486279 3.293321 3.203320 22 O 4.779207 5.638163 3.027780 5.271949 5.594585 23 H 4.056878 2.498777 4.414906 2.682707 2.207681 11 12 13 14 15 11 H 0.000000 12 C 2.173069 0.000000 13 H 2.863746 1.121708 0.000000 14 H 2.266729 1.126456 1.803836 0.000000 15 C 3.791095 3.136756 3.374458 4.216662 0.000000 16 C 4.867087 4.338509 4.734425 5.336031 1.488420 17 C 4.167220 2.733775 2.785610 3.800386 1.406047 18 O 5.670793 4.668837 5.033836 5.609828 2.361488 19 O 5.478520 5.333138 5.799812 6.279701 2.502667 20 C 5.349262 3.878649 4.071846 4.809746 2.333715 21 H 4.367521 2.670884 2.288426 3.696343 2.238468 22 O 6.290922 4.588305 4.714316 5.385667 3.541258 23 H 3.656879 3.421697 3.494597 4.486454 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.325859 0.000000 18 O 1.410250 2.358403 0.000000 19 O 1.220641 3.534462 2.235403 0.000000 20 C 2.280422 1.492554 1.407929 3.407387 0.000000 21 H 3.349227 1.093651 3.341856 4.536640 2.247615 22 O 3.409946 2.505711 2.237597 4.441928 1.220310 23 H 2.250087 2.230478 3.343634 2.931925 3.349314 21 22 23 21 H 0.000000 22 O 2.922043 0.000000 23 H 2.701461 4.533410 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 6 0 -0.821333 0.654686 1.454691 2 6 0 -1.263064 1.338896 0.318493 3 6 0 -1.326117 -1.371099 0.267576 4 6 0 -0.865042 -0.745414 1.423734 5 1 0 -0.311072 1.186576 2.272174 6 1 0 -0.395420 -1.330925 2.230013 7 1 0 -1.200012 -2.459267 0.146546 8 1 0 -1.099049 2.425908 0.227375 9 6 0 -2.396735 -0.730760 -0.558693 10 1 0 -2.289754 -1.044734 -1.631599 11 1 0 -3.390058 -1.129488 -0.211240 12 6 0 -2.405877 0.790850 -0.467988 13 1 0 -2.423634 1.240767 -1.495358 14 1 0 -3.351305 1.122138 0.047100 15 6 0 0.287585 -0.714304 -1.032806 16 6 0 1.476937 -1.131364 -0.241038 17 6 0 0.267500 0.691598 -1.030777 18 8 0 2.146008 0.018703 0.226395 19 8 0 1.975156 -2.204010 0.060912 20 6 0 1.449631 1.148894 -0.242638 21 1 0 -0.157989 1.340197 -1.801720 22 8 0 1.917595 2.237529 0.048978 23 1 0 -0.112692 -1.360842 -1.816890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555173 0.8600796 0.6524598 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 468.6671208340 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001459 0.000519 0.008445 Ang= 0.98 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) = -0.511461694179E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 6 0.002897580 0.005865013 0.001217226 2 6 -0.001512349 -0.001323357 0.000814939 3 6 0.003739630 -0.002253819 0.001932290 4 6 -0.000089808 -0.005387274 -0.000980443 5 1 0.000233977 0.000908451 0.000180625 6 1 0.000615343 -0.000108272 0.000139265 7 1 0.000593783 -0.000057844 0.000125744 8 1 -0.000763381 0.000012954 -0.000833055 9 6 -0.001100469 0.000361183 -0.002858210 10 1 -0.000354221 0.000276231 0.000064022 11 1 -0.000700595 -0.000353642 -0.000406449 12 6 -0.002204628 0.001769209 -0.000851127 13 1 -0.000184436 0.000419626 -0.000294238 14 1 0.000566408 0.000103301 0.000082064 15 6 -0.001533791 0.002079433 0.001067064 16 6 -0.000287557 0.000359570 -0.000614747 17 6 -0.000304072 -0.007001379 0.000530111 18 8 -0.000435958 0.000230539 -0.000380748 19 8 -0.000029974 -0.000441620 0.000114828 20 6 0.001387175 0.002822862 0.000736501 21 1 0.000209116 0.001200736 0.000072538 22 8 -0.000471807 -0.000124013 -0.000066247 23 1 -0.000269966 0.000642111 0.000208047 ------------------------------------------------------------------- Cartesian Forces: Max 0.007001379 RMS 0.001684024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005177021 RMS 0.000792088 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 17 27 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 --- -0.08890 -0.00021 0.00268 0.00428 0.00583 Eigenvalues --- 0.00775 0.01184 0.01571 0.01768 0.01871 Eigenvalues --- 0.02497 0.02553 0.03109 0.03261 0.03335 Eigenvalues --- 0.03487 0.03615 0.03661 0.03733 0.03960 Eigenvalues --- 0.04146 0.04338 0.04584 0.04709 0.04915 Eigenvalues --- 0.06090 0.06431 0.06995 0.07214 0.07355 Eigenvalues --- 0.07872 0.09043 0.09603 0.10633 0.12258 Eigenvalues --- 0.13152 0.13614 0.15626 0.17659 0.19507 Eigenvalues --- 0.26603 0.28219 0.29967 0.31507 0.31906 Eigenvalues --- 0.32075 0.32251 0.32344 0.32458 0.32902 Eigenvalues --- 0.33884 0.34995 0.36554 0.37141 0.38699 Eigenvalues --- 0.40641 0.41206 0.47097 0.48046 0.51155 Eigenvalues --- 0.55312 1.29155 1.37150 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 R2 1 0.58009 0.46823 -0.27785 -0.16758 0.14258 D84 R7 D66 D74 D67 1 -0.13959 -0.13480 0.13416 -0.13205 0.12684 RFO step: Lambda0=6.270158135D-05 Lambda=-9.39099086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09680655 RMS(Int)= 0.00460349 Iteration 2 RMS(Cart)= 0.00598088 RMS(Int)= 0.00093514 Iteration 3 RMS(Cart)= 0.00001635 RMS(Int)= 0.00093503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64171 -0.00307 0.00000 -0.01304 -0.01327 2.62844 R2 2.64774 -0.00518 0.00000 -0.02318 -0.02340 2.62434 R3 2.08003 -0.00085 0.00000 0.00386 0.00386 2.08389 R4 2.08453 -0.00017 0.00000 0.00267 0.00267 2.08720 R5 2.81875 -0.00074 0.00000 0.00392 0.00442 2.82317 R6 4.04514 -0.00093 0.00000 -0.12353 -0.12368 3.92145 R7 2.63261 0.00000 0.00000 -0.00503 -0.00500 2.62761 R8 2.08270 -0.00019 0.00000 -0.00199 -0.00199 2.08071 R9 2.82764 -0.00448 0.00000 -0.03131 -0.03066 2.79698 R10 4.10832 -0.00209 0.00000 0.09612 0.09556 4.20388 R11 2.08166 -0.00063 0.00000 0.00045 0.00045 2.08212 R12 2.12218 -0.00015 0.00000 -0.00043 -0.00043 2.12175 R13 2.12659 -0.00024 0.00000 0.00177 0.00177 2.12836 R14 2.88058 -0.00138 0.00000 -0.00221 -0.00079 2.87979 R15 2.11972 -0.00021 0.00000 0.00208 0.00208 2.12180 R16 2.12869 -0.00013 0.00000 -0.00230 -0.00230 2.12640 R17 2.81271 0.00047 0.00000 -0.00351 -0.00398 2.80873 R18 2.65704 0.00229 0.00000 -0.00870 -0.01072 2.64632 R19 2.06406 0.00042 0.00000 -0.00222 -0.00222 2.06185 R20 2.66499 -0.00062 0.00000 0.00199 0.00247 2.66746 R21 2.30668 -0.00036 0.00000 -0.00018 -0.00018 2.30649 R22 2.82052 -0.00142 0.00000 0.00429 0.00431 2.82483 R23 2.06670 -0.00020 0.00000 0.00268 0.00268 2.06938 R24 2.66060 0.00030 0.00000 -0.00554 -0.00474 2.65586 R25 2.30605 0.00014 0.00000 0.00028 0.00028 2.30634 A1 2.05022 0.00167 0.00000 0.02322 0.02274 2.07297 A2 2.11018 -0.00041 0.00000 0.00944 0.00942 2.11960 A3 2.11034 -0.00123 0.00000 -0.03713 -0.03705 2.07328 A4 2.09724 0.00015 0.00000 -0.01901 -0.01924 2.07801 A5 2.08382 -0.00112 0.00000 -0.00127 -0.00246 2.08136 A6 1.70961 -0.00004 0.00000 -0.00427 -0.00349 1.70612 A7 2.01798 0.00113 0.00000 0.01010 0.01127 2.02925 A8 1.71086 -0.00032 0.00000 0.03501 0.03548 1.74633 A9 1.67535 0.00000 0.00000 -0.00648 -0.00789 1.66746 A10 2.09060 0.00046 0.00000 0.01489 0.01442 2.10502 A11 2.09773 -0.00001 0.00000 0.00001 -0.00080 2.09692 A12 1.68611 -0.00004 0.00000 -0.00769 -0.00746 1.67864 A13 2.03058 -0.00047 0.00000 -0.00429 -0.00330 2.02728 A14 1.71901 -0.00055 0.00000 -0.00600 -0.00535 1.71366 A15 1.64237 0.00062 0.00000 -0.01477 -0.01611 1.62626 A16 2.06856 -0.00028 0.00000 -0.00723 -0.00734 2.06121 A17 2.09632 0.00023 0.00000 0.01327 0.01309 2.10941 A18 2.10577 0.00008 0.00000 -0.00862 -0.00856 2.09721 A19 1.91746 -0.00024 0.00000 -0.00062 0.00001 1.91747 A20 1.88540 -0.00030 0.00000 -0.00590 -0.00494 1.88046 A21 1.98080 0.00005 0.00000 -0.00225 -0.00491 1.97589 A22 1.85459 0.00017 0.00000 0.00540 0.00501 1.85960 A23 1.91400 0.00058 0.00000 0.00712 0.00824 1.92224 A24 1.90712 -0.00026 0.00000 -0.00348 -0.00307 1.90405 A25 1.97528 -0.00001 0.00000 0.01593 0.01297 1.98824 A26 1.92589 0.00009 0.00000 -0.01175 -0.01059 1.91530 A27 1.86907 0.00019 0.00000 0.00918 0.00966 1.87873 A28 1.92408 0.00000 0.00000 -0.01611 -0.01523 1.90884 A29 1.90267 -0.00025 0.00000 0.00507 0.00572 1.90839 A30 1.86247 -0.00003 0.00000 -0.00229 -0.00266 1.85981 A31 1.76225 0.00042 0.00000 0.00967 0.01109 1.77334 A32 1.86566 -0.00047 0.00000 -0.00425 -0.00654 1.85912 A33 1.54933 -0.00017 0.00000 -0.05907 -0.05757 1.49176 A34 1.86588 -0.00005 0.00000 0.00826 0.00845 1.87433 A35 2.10463 -0.00035 0.00000 -0.01418 -0.01476 2.08987 A36 2.19897 0.00052 0.00000 0.03487 0.03330 2.23227 A37 1.90384 -0.00004 0.00000 -0.00053 -0.00192 1.90191 A38 2.35177 0.00027 0.00000 0.00436 0.00506 2.35682 A39 2.02750 -0.00022 0.00000 -0.00380 -0.00309 2.02441 A40 1.88966 -0.00075 0.00000 0.01376 0.01120 1.90086 A41 1.71208 0.00097 0.00000 0.03796 0.03992 1.75201 A42 1.55761 0.00037 0.00000 0.04105 0.04246 1.60007 A43 1.87109 -0.00084 0.00000 -0.01008 -0.01090 1.86019 A44 2.21122 -0.00011 0.00000 -0.01471 -0.01679 2.19444 A45 2.09286 0.00075 0.00000 -0.02155 -0.02363 2.06923 A46 1.88552 -0.00009 0.00000 -0.00710 -0.00732 1.87820 A47 1.89833 0.00103 0.00000 0.00972 0.00886 1.90719 A48 2.35073 -0.00013 0.00000 -0.00665 -0.00658 2.34415 A49 2.03402 -0.00089 0.00000 -0.00251 -0.00248 2.03154 D1 -2.96918 0.00013 0.00000 -0.05476 -0.05423 -3.02341 D2 0.62014 -0.00056 0.00000 -0.03176 -0.03195 0.58819 D3 -1.15166 -0.00024 0.00000 -0.02124 -0.01998 -1.17164 D4 0.00509 0.00020 0.00000 -0.08816 -0.08830 -0.08321 D5 -2.68878 -0.00048 0.00000 -0.06515 -0.06601 -2.75479 D6 1.82261 -0.00017 0.00000 -0.05463 -0.05404 1.76856 D7 0.01359 -0.00016 0.00000 -0.03362 -0.03344 -0.01985 D8 2.98680 0.00008 0.00000 -0.05167 -0.05218 2.93462 D9 -2.96066 -0.00032 0.00000 -0.00494 -0.00480 -2.96546 D10 0.01255 -0.00008 0.00000 -0.02299 -0.02354 -0.01099 D11 -0.65489 0.00063 0.00000 0.11900 0.11897 -0.53592 D12 -2.82022 0.00057 0.00000 0.13743 0.13761 -2.68261 D13 1.44228 0.00045 0.00000 0.14112 0.14094 1.58322 D14 2.91477 0.00019 0.00000 0.14810 0.14813 3.06290 D15 0.74944 0.00013 0.00000 0.16654 0.16677 0.91621 D16 -1.27124 0.00000 0.00000 0.17023 0.17010 -1.10114 D17 1.13649 0.00032 0.00000 0.10981 0.10963 1.24612 D18 -1.02884 0.00026 0.00000 0.12825 0.12827 -0.90057 D19 -3.04953 0.00014 0.00000 0.13193 0.13160 -2.91793 D20 0.96423 -0.00063 0.00000 0.08281 0.08347 1.04769 D21 -0.97655 0.00011 0.00000 0.07441 0.07503 -0.90151 D22 -3.07309 -0.00078 0.00000 0.08724 0.08687 -2.98621 D23 3.09606 -0.00057 0.00000 0.07082 0.07166 -3.11547 D24 1.15528 0.00017 0.00000 0.06241 0.06323 1.21851 D25 -0.94126 -0.00071 0.00000 0.07524 0.07506 -0.86619 D26 -1.14520 0.00054 0.00000 0.08646 0.08843 -1.05677 D27 -3.08597 0.00127 0.00000 0.07805 0.07999 -3.00598 D28 1.10067 0.00039 0.00000 0.09088 0.09183 1.19251 D29 2.94778 0.00019 0.00000 -0.03126 -0.03217 2.91561 D30 -0.02449 -0.00007 0.00000 -0.01529 -0.01573 -0.04022 D31 -0.58492 0.00004 0.00000 -0.00127 -0.00130 -0.58622 D32 2.72600 -0.00021 0.00000 0.01470 0.01514 2.74114 D33 1.13713 0.00074 0.00000 -0.02328 -0.02485 1.11228 D34 -1.83515 0.00049 0.00000 -0.00732 -0.00841 -1.84355 D35 2.64842 0.00019 0.00000 0.09395 0.09330 2.74172 D36 -1.61878 0.00010 0.00000 0.09677 0.09652 -1.52226 D37 0.49869 -0.00042 0.00000 0.08674 0.08607 0.58476 D38 -0.87133 0.00025 0.00000 0.12708 0.12668 -0.74465 D39 1.14466 0.00016 0.00000 0.12990 0.12989 1.27455 D40 -3.02105 -0.00036 0.00000 0.11987 0.11944 -2.90161 D41 0.90155 -0.00013 0.00000 0.11186 0.11182 1.01337 D42 2.91754 -0.00023 0.00000 0.11468 0.11503 3.03257 D43 -1.24818 -0.00074 0.00000 0.10465 0.10458 -1.14360 D44 0.90551 0.00040 0.00000 0.10656 0.10564 1.01115 D45 -1.04264 0.00044 0.00000 0.09500 0.09408 -0.94856 D46 3.01646 0.00005 0.00000 0.08036 0.07959 3.09604 D47 -1.21550 0.00006 0.00000 0.09438 0.09371 -1.12179 D48 3.11953 0.00010 0.00000 0.08283 0.08216 -3.08149 D49 0.89545 -0.00030 0.00000 0.06818 0.06766 0.96311 D50 3.01830 0.00050 0.00000 0.10275 0.10105 3.11935 D51 1.07015 0.00054 0.00000 0.09120 0.08950 1.15964 D52 -1.15393 0.00014 0.00000 0.07655 0.07500 -1.07894 D53 0.09914 0.00009 0.00000 -0.12971 -0.13001 -0.03086 D54 2.26547 0.00020 0.00000 -0.14578 -0.14612 2.11934 D55 -1.97875 0.00002 0.00000 -0.15479 -0.15471 -2.13346 D56 -2.05248 -0.00007 0.00000 -0.13268 -0.13272 -2.18520 D57 0.11385 0.00004 0.00000 -0.14874 -0.14884 -0.03500 D58 2.15281 -0.00014 0.00000 -0.15775 -0.15742 1.99539 D59 2.20440 -0.00045 0.00000 -0.14121 -0.14167 2.06274 D60 -1.91246 -0.00034 0.00000 -0.15728 -0.15778 -2.07024 D61 0.12651 -0.00052 0.00000 -0.16629 -0.16637 -0.03986 D62 -1.94376 0.00011 0.00000 0.06560 0.06753 -1.87623 D63 1.21262 0.00006 0.00000 0.06189 0.06365 1.27627 D64 0.00423 -0.00025 0.00000 0.06757 0.06774 0.07197 D65 -3.12258 -0.00030 0.00000 0.06386 0.06387 -3.05871 D66 2.67934 0.00015 0.00000 0.13336 0.13232 2.81166 D67 -0.44747 0.00009 0.00000 0.12965 0.12845 -0.31902 D68 0.04938 0.00007 0.00000 -0.10551 -0.10573 -0.05635 D69 1.88057 0.00050 0.00000 -0.06129 -0.06063 1.81995 D70 -1.75216 0.00026 0.00000 -0.16493 -0.16357 -1.91572 D71 -1.82629 -0.00018 0.00000 -0.11805 -0.11897 -1.94526 D72 0.00491 0.00025 0.00000 -0.07383 -0.07386 -0.06895 D73 2.65536 0.00001 0.00000 -0.17746 -0.17680 2.47856 D74 1.81427 -0.00029 0.00000 -0.17087 -0.17297 1.64130 D75 -2.63772 0.00013 0.00000 -0.12666 -0.12786 -2.76558 D76 0.01274 -0.00010 0.00000 -0.23029 -0.23080 -0.21807 D77 -0.01212 0.00015 0.00000 -0.03152 -0.03091 -0.04303 D78 3.11778 0.00019 0.00000 -0.02851 -0.02779 3.08998 D79 1.94323 -0.00084 0.00000 0.08410 0.08218 2.02542 D80 -1.21494 -0.00048 0.00000 0.12860 0.12716 -1.08778 D81 -0.01252 -0.00017 0.00000 0.05713 0.05743 0.04491 D82 3.11249 0.00019 0.00000 0.10164 0.10240 -3.06829 D83 -2.70264 0.00030 0.00000 0.15038 0.14967 -2.55297 D84 0.42237 0.00065 0.00000 0.19489 0.19465 0.61702 D85 0.01512 0.00002 0.00000 -0.01444 -0.01503 0.00009 D86 -3.11330 -0.00027 0.00000 -0.04974 -0.05088 3.11900 Item Value Threshold Converged? Maximum Force 0.005177 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.466979 0.001800 NO RMS Displacement 0.096832 0.001200 NO Predicted change in Energy=-8.986390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961434 1.425802 -0.345209 2 6 0 3.283475 1.149250 -0.013008 3 6 0 2.452893 3.732201 0.001159 4 6 0 1.536156 2.747808 -0.350947 5 1 0 1.304210 0.654590 -0.780345 6 1 0 0.565254 3.027269 -0.790528 7 1 0 2.235536 4.794658 -0.189320 8 1 0 3.657387 0.115051 -0.115684 9 6 0 3.492566 3.450775 1.016329 10 1 0 4.359062 4.151538 0.879386 11 1 0 3.053918 3.677054 2.028700 12 6 0 3.977601 2.006267 0.994768 13 1 0 5.084911 1.987994 0.809768 14 1 0 3.813896 1.543003 2.007069 15 6 0 3.843726 3.383565 -1.699687 16 6 0 2.947910 3.595238 -2.866666 17 6 0 4.177119 2.023798 -1.669145 18 8 0 2.675779 2.347751 -3.468512 19 8 0 2.432047 4.567496 -3.394232 20 6 0 3.404016 1.370221 -2.768999 21 1 0 5.154944 1.610987 -1.399668 22 8 0 3.265263 0.217503 -3.145179 23 1 0 4.411877 4.222222 -1.294324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390910 0.000000 3 C 2.383481 2.713245 0.000000 4 C 1.388739 2.392219 1.390472 0.000000 5 H 1.102749 2.179675 3.376672 2.149359 0.000000 6 H 2.170789 3.394144 2.164920 1.101808 2.485108 7 H 3.383582 3.797138 1.101064 2.169066 4.284489 8 H 2.155692 1.104500 3.814214 3.389156 2.504061 9 C 2.880741 2.529875 1.480098 2.488201 3.979396 10 H 3.831174 3.311644 2.140235 3.384224 4.931072 11 H 3.449218 3.257463 2.115466 2.971502 4.481909 12 C 2.489460 1.493955 2.508155 2.884699 3.482109 13 H 3.377299 2.150727 3.259391 3.810281 4.312787 14 H 2.996426 2.125348 3.266282 3.492836 3.854541 15 C 3.034876 2.854983 2.224599 2.747391 3.839484 16 C 3.469486 3.773436 2.913455 3.006663 3.962562 17 C 2.649466 2.075144 2.946440 3.039164 3.304286 18 O 3.333961 3.707587 3.742325 3.343350 3.460381 19 O 4.403210 4.882828 3.496689 3.657248 4.838932 20 C 2.821150 2.767461 3.762627 3.351659 2.979272 21 H 3.368188 2.374537 3.709845 3.935455 4.015771 22 O 3.316593 3.267870 4.786699 4.147286 3.103097 23 H 3.837377 3.515425 2.399170 3.366545 4.759177 6 7 8 9 10 6 H 0.000000 7 H 2.504987 0.000000 8 H 4.300897 4.891401 0.000000 9 C 3.466013 2.199939 3.526425 0.000000 10 H 4.294831 2.462742 4.216128 1.122781 0.000000 11 H 3.816244 2.615033 4.201241 1.126281 1.802625 12 C 3.984199 3.494564 2.216379 1.523919 2.181975 13 H 4.905950 4.122436 2.530258 2.172087 2.283117 14 H 4.536880 4.229493 2.563127 2.173572 2.893671 15 C 3.420803 2.618905 3.636890 2.739447 2.739885 16 C 3.210917 3.018985 4.492545 3.923667 4.041500 17 C 3.850259 3.692870 2.515289 3.117153 3.324964 18 O 3.476731 4.115127 4.146077 4.690159 4.999130 19 O 3.554784 3.218956 5.663445 4.671703 4.706402 20 C 3.836499 4.443744 2.946138 4.320330 4.685995 21 H 4.841711 4.485939 2.475706 3.461989 3.504556 22 O 4.552935 5.545069 3.056485 5.274833 5.733249 23 H 4.059339 2.507026 4.339044 2.603724 2.175500 11 12 13 14 15 11 H 0.000000 12 C 2.171114 0.000000 13 H 2.909236 1.122807 0.000000 14 H 2.265439 1.125241 1.801951 0.000000 15 C 3.822408 3.029020 3.128182 4.138671 0.000000 16 C 4.897197 4.300671 4.546007 5.358628 1.486315 17 C 4.203438 2.671432 2.640148 3.725272 1.400375 18 O 5.668278 4.661783 4.923111 5.650214 2.359185 19 O 5.530624 5.311493 5.600459 6.342801 2.503201 20 C 5.334976 3.859987 4.001828 4.796737 2.321708 21 H 4.520692 2.697353 2.242465 3.661816 2.225160 22 O 6.227535 4.565771 4.699720 5.348234 3.528175 23 H 3.630943 3.215431 3.141966 4.293599 1.091082 16 17 18 19 20 16 C 0.000000 17 C 2.326894 0.000000 18 O 1.411559 2.365732 0.000000 19 O 1.220544 3.534346 2.234322 0.000000 20 C 2.273383 1.494834 1.405422 3.399737 0.000000 21 H 3.310639 1.095068 3.311977 4.487026 2.235796 22 O 3.404023 2.504568 2.233829 4.436070 1.220460 23 H 2.237983 2.242469 3.354813 2.906640 3.365168 21 22 23 21 H 0.000000 22 O 2.925663 0.000000 23 H 2.716945 4.558307 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 6 0 -0.875936 0.808278 1.354636 2 6 0 -1.306210 1.343948 0.145275 3 6 0 -1.304677 -1.352688 0.445027 4 6 0 -0.862192 -0.571991 1.507163 5 1 0 -0.375345 1.431554 2.114234 6 1 0 -0.352715 -1.040843 2.364246 7 1 0 -1.118219 -2.437758 0.430960 8 1 0 -1.213413 2.431599 -0.023023 9 6 0 -2.393232 -0.866343 -0.432016 10 1 0 -2.338826 -1.380700 -1.428568 11 1 0 -3.371943 -1.172279 0.033858 12 6 0 -2.382121 0.645794 -0.620818 13 1 0 -2.284934 0.883892 -1.713777 14 1 0 -3.369148 1.070373 -0.286636 15 6 0 0.287305 -0.739214 -0.982587 16 6 0 1.517143 -1.129012 -0.244556 17 6 0 0.256836 0.659816 -1.035857 18 8 0 2.162665 0.037220 0.219880 19 8 0 2.064918 -2.186300 0.023418 20 6 0 1.426823 1.142573 -0.240493 21 1 0 -0.081067 1.260173 -1.887071 22 8 0 1.835048 2.243261 0.093218 23 1 0 -0.177875 -1.446435 -1.670994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620961 0.8573344 0.6517733 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 468.9753725932 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 0.030274 0.002132 -0.010687 Ang= 3.69 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) = -0.496601971194E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 6 -0.010617065 -0.005614754 -0.004622294 2 6 0.007055129 -0.000798914 0.003520011 3 6 -0.000580744 0.003329813 -0.006478110 4 6 -0.002791465 0.008289025 -0.002611891 5 1 0.001461906 -0.001843205 0.001721275 6 1 -0.000194810 -0.001003670 0.000857238 7 1 -0.001046285 0.000552777 -0.000522982 8 1 0.001334187 0.001184080 -0.000654586 9 6 0.004104981 -0.002799788 0.003869347 10 1 0.000600528 -0.000346378 0.000994009 11 1 0.000091206 0.000157909 0.000185934 12 6 0.002419494 -0.000899187 0.002020713 13 1 0.000198661 -0.000600481 0.000484833 14 1 -0.000248871 0.000417276 0.000171575 15 6 -0.005595682 0.014742451 0.001461820 16 6 -0.003294100 -0.000216037 0.002214802 17 6 0.003203679 -0.011836281 -0.001428152 18 8 0.001359183 0.000725334 -0.000243681 19 8 -0.000037357 0.000148119 0.000419874 20 6 -0.001672282 -0.002319899 -0.001348464 21 1 0.000239307 -0.000088583 0.002540873 22 8 0.001060199 -0.000574084 -0.001393015 23 1 0.002950202 -0.000605522 -0.001159133 ------------------------------------------------------------------- Cartesian Forces: Max 0.014742451 RMS 0.003582338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011284363 RMS 0.001760304 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 18 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 --- -0.08557 0.00056 0.00282 0.00453 0.00642 Eigenvalues --- 0.00747 0.01207 0.01584 0.01773 0.01840 Eigenvalues --- 0.02528 0.02555 0.02987 0.03296 0.03332 Eigenvalues --- 0.03492 0.03612 0.03668 0.03715 0.03931 Eigenvalues --- 0.04155 0.04341 0.04563 0.04842 0.05053 Eigenvalues --- 0.06112 0.06472 0.07040 0.07252 0.07357 Eigenvalues --- 0.07785 0.09054 0.09577 0.10446 0.12272 Eigenvalues --- 0.13130 0.13646 0.15680 0.17701 0.19367 Eigenvalues --- 0.27043 0.28239 0.29988 0.31562 0.31917 Eigenvalues --- 0.32109 0.32252 0.32348 0.32473 0.32941 Eigenvalues --- 0.33892 0.34989 0.36592 0.37173 0.38719 Eigenvalues --- 0.40673 0.41320 0.46932 0.48074 0.51357 Eigenvalues --- 0.55409 1.29164 1.37148 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.57064 0.48455 -0.27265 -0.16734 -0.16090 R2 D83 R7 A42 D70 1 0.14264 -0.14045 -0.13148 -0.12767 0.12638 RFO step: Lambda0=4.235569748D-04 Lambda=-3.40740240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03420819 RMS(Int)= 0.00073555 Iteration 2 RMS(Cart)= 0.00090657 RMS(Int)= 0.00024421 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 0.00962 0.00000 0.00707 0.00711 2.63555 R2 2.62434 0.00747 0.00000 0.03008 0.03003 2.65436 R3 2.08389 -0.00026 0.00000 -0.00355 -0.00355 2.08035 R4 2.08720 -0.00060 0.00000 -0.00516 -0.00516 2.08204 R5 2.82317 0.00200 0.00000 -0.00674 -0.00677 2.81640 R6 3.92145 0.00039 0.00000 0.12900 0.12909 4.05054 R7 2.62761 0.00264 0.00000 0.00098 0.00089 2.62850 R8 2.08071 0.00083 0.00000 0.00216 0.00216 2.08287 R9 2.79698 0.00889 0.00000 0.02308 0.02319 2.82017 R10 4.20388 -0.00270 0.00000 -0.07240 -0.07252 4.13136 R11 2.08212 -0.00042 0.00000 -0.00212 -0.00212 2.08000 R12 2.12175 0.00013 0.00000 -0.00081 -0.00081 2.12093 R13 2.12836 0.00016 0.00000 0.00002 0.00002 2.12839 R14 2.87979 0.00150 0.00000 -0.00259 -0.00248 2.87731 R15 2.12180 0.00013 0.00000 0.00051 0.00051 2.12231 R16 2.12640 0.00002 0.00000 0.00066 0.00066 2.12706 R17 2.80873 -0.00104 0.00000 -0.00112 -0.00124 2.80749 R18 2.64632 0.01128 0.00000 0.01651 0.01631 2.66264 R19 2.06185 0.00064 0.00000 0.00099 0.00099 2.06284 R20 2.66746 0.00186 0.00000 -0.00088 -0.00082 2.66664 R21 2.30649 -0.00005 0.00000 0.00046 0.00046 2.30695 R22 2.82483 0.00232 0.00000 -0.00665 -0.00661 2.81821 R23 2.06938 0.00087 0.00000 -0.00192 -0.00192 2.06746 R24 2.65586 0.00216 0.00000 0.00624 0.00641 2.66227 R25 2.30634 0.00085 0.00000 0.00028 0.00028 2.30662 A1 2.07297 -0.00163 0.00000 -0.01135 -0.01108 2.06189 A2 2.11960 -0.00159 0.00000 -0.02538 -0.02557 2.09404 A3 2.07328 0.00328 0.00000 0.03901 0.03886 2.11215 A4 2.07801 -0.00014 0.00000 0.01176 0.01102 2.08903 A5 2.08136 0.00089 0.00000 0.01792 0.01763 2.09899 A6 1.70612 -0.00073 0.00000 -0.02116 -0.02078 1.68535 A7 2.02925 -0.00074 0.00000 -0.00731 -0.00768 2.02157 A8 1.74633 -0.00023 0.00000 -0.02335 -0.02338 1.72295 A9 1.66746 0.00099 0.00000 -0.00410 -0.00416 1.66330 A10 2.10502 -0.00089 0.00000 -0.00594 -0.00608 2.09894 A11 2.09692 -0.00056 0.00000 -0.00771 -0.00810 2.08882 A12 1.67864 0.00097 0.00000 0.01663 0.01668 1.69532 A13 2.02728 0.00137 0.00000 0.00235 0.00225 2.02953 A14 1.71366 -0.00032 0.00000 -0.00737 -0.00733 1.70633 A15 1.62626 -0.00042 0.00000 0.02313 0.02322 1.64947 A16 2.06121 -0.00019 0.00000 -0.00224 -0.00208 2.05913 A17 2.10941 -0.00066 0.00000 -0.02350 -0.02362 2.08579 A18 2.09721 0.00099 0.00000 0.02725 0.02717 2.12438 A19 1.91747 0.00031 0.00000 0.00316 0.00317 1.92064 A20 1.88046 -0.00038 0.00000 -0.00712 -0.00721 1.87325 A21 1.97589 0.00137 0.00000 0.00677 0.00688 1.98276 A22 1.85960 -0.00002 0.00000 -0.00125 -0.00123 1.85837 A23 1.92224 -0.00108 0.00000 -0.00240 -0.00246 1.91978 A24 1.90405 -0.00025 0.00000 0.00025 0.00023 1.90428 A25 1.98824 -0.00008 0.00000 -0.00760 -0.00765 1.98059 A26 1.91530 0.00017 0.00000 0.00221 0.00218 1.91748 A27 1.87873 -0.00001 0.00000 0.00228 0.00234 1.88108 A28 1.90884 0.00007 0.00000 0.00600 0.00610 1.91494 A29 1.90839 -0.00003 0.00000 0.00083 0.00077 1.90916 A30 1.85981 -0.00013 0.00000 -0.00362 -0.00364 1.85617 A31 1.77334 -0.00096 0.00000 -0.04177 -0.04143 1.73191 A32 1.85912 0.00038 0.00000 0.01076 0.01060 1.86972 A33 1.49176 0.00075 0.00000 0.03488 0.03536 1.52712 A34 1.87433 -0.00023 0.00000 -0.00334 -0.00357 1.87076 A35 2.08987 0.00133 0.00000 0.02370 0.02424 2.11411 A36 2.23227 -0.00118 0.00000 -0.02413 -0.02450 2.20778 A37 1.90191 -0.00047 0.00000 -0.00052 -0.00088 1.90103 A38 2.35682 -0.00018 0.00000 -0.00282 -0.00267 2.35415 A39 2.02441 0.00064 0.00000 0.00323 0.00338 2.02779 A40 1.90086 -0.00079 0.00000 -0.01772 -0.01779 1.88307 A41 1.75201 0.00178 0.00000 0.01220 0.01247 1.76448 A42 1.60007 -0.00033 0.00000 -0.05196 -0.05208 1.54799 A43 1.86019 -0.00088 0.00000 0.00627 0.00593 1.86612 A44 2.19444 -0.00032 0.00000 0.00234 0.00045 2.19488 A45 2.06923 0.00102 0.00000 0.02998 0.02978 2.09901 A46 1.87820 0.00334 0.00000 0.00797 0.00787 1.88607 A47 1.90719 -0.00165 0.00000 -0.00655 -0.00677 1.90042 A48 2.34415 0.00104 0.00000 0.00768 0.00761 2.35176 A49 2.03154 0.00061 0.00000 -0.00047 -0.00054 2.03100 D1 -3.02341 0.00050 0.00000 0.04972 0.05013 -2.97329 D2 0.58819 0.00068 0.00000 -0.00045 -0.00055 0.58764 D3 -1.17164 -0.00026 0.00000 0.01257 0.01279 -1.15885 D4 -0.08321 0.00121 0.00000 0.06736 0.06754 -0.01567 D5 -2.75479 0.00139 0.00000 0.01719 0.01687 -2.73793 D6 1.76856 0.00044 0.00000 0.03022 0.03020 1.79877 D7 -0.01985 0.00003 0.00000 0.00571 0.00592 -0.01393 D8 2.93462 0.00092 0.00000 0.01788 0.01786 2.95248 D9 -2.96546 -0.00011 0.00000 -0.00411 -0.00409 -2.96955 D10 -0.01099 0.00078 0.00000 0.00806 0.00785 -0.00314 D11 -0.53592 -0.00033 0.00000 0.01000 0.01000 -0.52592 D12 -2.68261 -0.00048 0.00000 0.00591 0.00586 -2.67675 D13 1.58322 -0.00042 0.00000 0.00780 0.00774 1.59096 D14 3.06290 -0.00029 0.00000 -0.04358 -0.04340 3.01950 D15 0.91621 -0.00045 0.00000 -0.04767 -0.04754 0.86867 D16 -1.10114 -0.00039 0.00000 -0.04579 -0.04567 -1.14681 D17 1.24612 -0.00040 0.00000 -0.01320 -0.01310 1.23302 D18 -0.90057 -0.00056 0.00000 -0.01729 -0.01724 -0.91781 D19 -2.91793 -0.00049 0.00000 -0.01541 -0.01536 -2.93329 D20 1.04769 0.00109 0.00000 0.01392 0.01359 1.06129 D21 -0.90151 0.00155 0.00000 0.00749 0.00762 -0.89389 D22 -2.98621 0.00033 0.00000 -0.01315 -0.01280 -2.99901 D23 -3.11547 0.00066 0.00000 0.01384 0.01366 -3.10181 D24 1.21851 0.00112 0.00000 0.00741 0.00769 1.22619 D25 -0.86619 -0.00009 0.00000 -0.01322 -0.01273 -0.87892 D26 -1.05677 0.00010 0.00000 0.00048 0.00024 -1.05653 D27 -3.00598 0.00056 0.00000 -0.00595 -0.00574 -3.01172 D28 1.19251 -0.00065 0.00000 -0.02659 -0.02615 1.16635 D29 2.91561 0.00073 0.00000 0.02876 0.02864 2.94424 D30 -0.04022 0.00003 0.00000 0.02229 0.02215 -0.01807 D31 -0.58622 0.00074 0.00000 -0.00717 -0.00715 -0.59336 D32 2.74114 0.00004 0.00000 -0.01364 -0.01364 2.72750 D33 1.11228 0.00073 0.00000 0.02847 0.02839 1.14067 D34 -1.84355 0.00003 0.00000 0.02200 0.02190 -1.82165 D35 2.74172 0.00041 0.00000 0.02511 0.02510 2.76682 D36 -1.52226 0.00033 0.00000 0.02135 0.02131 -1.50095 D37 0.58476 0.00061 0.00000 0.02100 0.02092 0.60568 D38 -0.74465 -0.00001 0.00000 -0.01082 -0.01086 -0.75551 D39 1.27455 -0.00009 0.00000 -0.01459 -0.01465 1.25991 D40 -2.90161 0.00018 0.00000 -0.01494 -0.01504 -2.91665 D41 1.01337 -0.00038 0.00000 -0.00695 -0.00682 1.00655 D42 3.03257 -0.00046 0.00000 -0.01071 -0.01060 3.02197 D43 -1.14360 -0.00019 0.00000 -0.01106 -0.01099 -1.15459 D44 1.01115 -0.00143 0.00000 -0.02015 -0.02030 0.99085 D45 -0.94856 -0.00092 0.00000 -0.00327 -0.00323 -0.95179 D46 3.09604 0.00004 0.00000 0.00968 0.00913 3.10517 D47 -1.12179 -0.00067 0.00000 -0.01636 -0.01633 -1.13812 D48 -3.08149 -0.00015 0.00000 0.00052 0.00073 -3.08076 D49 0.96311 0.00081 0.00000 0.01347 0.01309 0.97620 D50 3.11935 -0.00194 0.00000 -0.02215 -0.02200 3.09735 D51 1.15964 -0.00143 0.00000 -0.00527 -0.00494 1.15471 D52 -1.07894 -0.00047 0.00000 0.00768 0.00742 -1.07152 D53 -0.03086 -0.00014 0.00000 -0.02274 -0.02264 -0.05350 D54 2.11934 0.00007 0.00000 -0.02070 -0.02063 2.09872 D55 -2.13346 -0.00006 0.00000 -0.02118 -0.02110 -2.15456 D56 -2.18520 -0.00071 0.00000 -0.02994 -0.02991 -2.21511 D57 -0.03500 -0.00050 0.00000 -0.02789 -0.02789 -0.06289 D58 1.99539 -0.00063 0.00000 -0.02838 -0.02837 1.96702 D59 2.06274 0.00008 0.00000 -0.02721 -0.02716 2.03558 D60 -2.07024 0.00030 0.00000 -0.02516 -0.02515 -2.09539 D61 -0.03986 0.00017 0.00000 -0.02565 -0.02562 -0.06548 D62 -1.87623 -0.00133 0.00000 -0.03911 -0.03924 -1.91547 D63 1.27627 0.00000 0.00000 -0.02624 -0.02636 1.24991 D64 0.07197 -0.00139 0.00000 -0.04586 -0.04562 0.02634 D65 -3.05871 -0.00006 0.00000 -0.03299 -0.03274 -3.09146 D66 2.81166 -0.00194 0.00000 -0.06112 -0.06124 2.75042 D67 -0.31902 -0.00061 0.00000 -0.04825 -0.04835 -0.36738 D68 -0.05635 -0.00108 0.00000 -0.00742 -0.00718 -0.06353 D69 1.81995 0.00021 0.00000 0.00186 0.00211 1.82206 D70 -1.91572 0.00022 0.00000 0.07689 0.07703 -1.83869 D71 -1.94526 -0.00007 0.00000 0.03646 0.03648 -1.90877 D72 -0.06895 0.00122 0.00000 0.04573 0.04577 -0.02318 D73 2.47856 0.00123 0.00000 0.12077 0.12069 2.59925 D74 1.64130 -0.00025 0.00000 0.03816 0.03797 1.67927 D75 -2.76558 0.00104 0.00000 0.04744 0.04726 -2.71832 D76 -0.21807 0.00105 0.00000 0.12247 0.12218 -0.09589 D77 -0.04303 0.00075 0.00000 0.02472 0.02480 -0.01823 D78 3.08998 -0.00030 0.00000 0.01456 0.01460 3.10458 D79 2.02542 -0.00128 0.00000 -0.04458 -0.04457 1.98085 D80 -1.08778 -0.00134 0.00000 -0.07506 -0.07499 -1.16278 D81 0.04491 -0.00084 0.00000 -0.03219 -0.03213 0.01278 D82 -3.06829 -0.00091 0.00000 -0.06267 -0.06256 -3.13085 D83 -2.55297 -0.00038 0.00000 -0.09049 -0.09091 -2.64388 D84 0.61702 -0.00044 0.00000 -0.12098 -0.12134 0.49568 D85 0.00009 -0.00010 0.00000 0.00366 0.00366 0.00375 D86 3.11900 -0.00003 0.00000 0.02819 0.02796 -3.13622 Item Value Threshold Converged? Maximum Force 0.011284 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.174778 0.001800 NO RMS Displacement 0.034145 0.001200 NO Predicted change in Energy=-1.756715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947224 1.421748 -0.336186 2 6 0 3.264335 1.139446 0.025250 3 6 0 2.481618 3.738352 -0.038371 4 6 0 1.545457 2.767061 -0.377370 5 1 0 1.306258 0.625529 -0.744985 6 1 0 0.576187 3.029825 -0.827904 7 1 0 2.272966 4.802924 -0.233334 8 1 0 3.653297 0.114709 -0.086640 9 6 0 3.503043 3.446300 1.009755 10 1 0 4.382751 4.133192 0.891583 11 1 0 3.039478 3.689585 2.006980 12 6 0 3.971174 1.997465 1.017922 13 1 0 5.078935 1.956166 0.837754 14 1 0 3.799430 1.555070 2.038580 15 6 0 3.847651 3.394079 -1.710194 16 6 0 2.901666 3.599713 -2.837144 17 6 0 4.185861 2.026352 -1.694802 18 8 0 2.655737 2.357867 -3.460534 19 8 0 2.339558 4.567700 -3.324338 20 6 0 3.419812 1.377358 -2.797550 21 1 0 5.142148 1.607900 -1.367146 22 8 0 3.324363 0.236967 -3.222152 23 1 0 4.452029 4.216732 -1.323446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394673 0.000000 3 C 2.396022 2.714959 0.000000 4 C 1.404627 2.401202 1.390943 0.000000 5 H 1.100872 2.165973 3.401535 2.185982 0.000000 6 H 2.169664 3.395224 2.180835 1.100687 2.514065 7 H 3.398387 3.804043 1.102207 2.166738 4.318211 8 H 2.163634 1.101770 3.808668 3.400365 2.490571 9 C 2.886337 2.519485 1.492371 2.493516 3.982679 10 H 3.845924 3.311178 2.152909 3.395112 4.944377 11 H 3.438972 3.237441 2.120625 2.961127 4.468311 12 C 2.502285 1.490374 2.522938 2.902278 3.477330 13 H 3.386938 2.149411 3.269531 3.823551 4.302179 14 H 3.014623 2.124280 3.288932 3.519393 3.850738 15 C 3.064247 2.904375 2.186221 2.733069 3.880100 16 C 3.450983 3.791799 2.833512 2.929693 3.970923 17 C 2.687541 2.143453 2.929018 3.042369 3.340145 18 O 3.337643 3.742410 3.694219 3.302433 3.492320 19 O 4.356603 4.881381 3.391987 3.543659 4.823017 20 C 2.868589 2.837072 3.750676 3.361808 3.040622 21 H 3.362301 2.384198 3.658263 3.906340 4.008265 22 O 3.410135 3.371008 4.806909 4.202221 3.218709 23 H 3.880807 3.563606 2.400580 3.383011 4.809078 6 7 8 9 10 6 H 0.000000 7 H 2.525164 0.000000 8 H 4.303020 4.889396 0.000000 9 C 3.480938 2.213320 3.510578 0.000000 10 H 4.320183 2.482976 4.199670 1.122350 0.000000 11 H 3.813090 2.616500 4.188050 1.126294 1.801466 12 C 3.999847 3.510007 2.205873 1.522608 2.178689 13 H 4.919543 4.138202 2.505576 2.175665 2.286266 14 H 4.558611 4.247380 2.571488 2.173264 2.881419 15 C 3.407872 2.577905 3.664420 2.742190 2.757148 16 C 3.125648 2.936462 4.502830 3.896642 4.047420 17 C 3.845545 3.674834 2.554250 3.130035 3.341695 18 O 3.421521 4.066896 4.172535 4.678258 5.007522 19 O 3.421509 3.100656 5.660188 4.625537 4.705042 20 C 3.833584 4.430008 2.999639 4.333938 4.704421 21 H 4.812552 4.441386 2.466981 3.422870 3.472123 22 O 4.591836 5.557556 3.155088 5.314206 5.763989 23 H 4.083683 2.506048 4.358240 2.634002 2.217686 11 12 13 14 15 11 H 0.000000 12 C 2.170153 0.000000 13 H 2.920825 1.123076 0.000000 14 H 2.265984 1.125590 1.799998 0.000000 15 C 3.815476 3.067313 3.174224 4.175834 0.000000 16 C 4.846917 4.309591 4.576748 5.362763 1.485660 17 C 4.217076 2.721359 2.686326 3.782800 1.409006 18 O 5.640430 4.681542 4.950609 5.673867 2.357558 19 O 5.448296 5.303159 5.625594 6.322029 2.501438 20 C 5.345518 3.904659 4.037715 4.854260 2.330784 21 H 4.487691 2.685422 2.233130 3.661236 2.232452 22 O 6.272604 4.636372 4.745209 5.444115 3.539378 23 H 3.655807 3.261651 3.189664 4.337459 1.091607 16 17 18 19 20 16 C 0.000000 17 C 2.330143 0.000000 18 O 1.411127 2.359871 0.000000 19 O 1.220788 3.538739 2.236489 0.000000 20 C 2.282303 1.491334 1.408814 3.409214 0.000000 21 H 3.338858 1.094050 3.335710 4.521673 2.250699 22 O 3.411006 2.505369 2.236538 4.442469 1.220609 23 H 2.252913 2.237524 3.353981 2.930747 3.361622 21 22 23 21 H 0.000000 22 O 2.936808 0.000000 23 H 2.698922 4.551400 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 6 0 -0.872783 0.780145 1.394283 2 6 0 -1.336758 1.355695 0.211667 3 6 0 -1.274067 -1.353301 0.380231 4 6 0 -0.832400 -0.621433 1.477511 5 1 0 -0.391009 1.407978 2.159554 6 1 0 -0.308541 -1.099660 2.319165 7 1 0 -1.089598 -2.438595 0.325762 8 1 0 -1.231819 2.441236 0.055187 9 6 0 -2.396838 -0.831197 -0.452815 10 1 0 -2.371045 -1.301564 -1.471520 11 1 0 -3.357285 -1.167298 0.030008 12 6 0 -2.407276 0.686051 -0.580029 13 1 0 -2.320276 0.976230 -1.661476 14 1 0 -3.398087 1.084048 -0.223876 15 6 0 0.284746 -0.718329 -1.014930 16 6 0 1.481883 -1.139635 -0.242564 17 6 0 0.275996 0.690525 -1.033710 18 8 0 2.155508 0.010471 0.220862 19 8 0 1.989767 -2.212681 0.041955 20 6 0 1.455790 1.142518 -0.241331 21 1 0 -0.120369 1.316719 -1.838522 22 8 0 1.916091 2.229084 0.070736 23 1 0 -0.172654 -1.380329 -1.752594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560810 0.8561376 0.6496803 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 468.4017295777 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008715 -0.001918 0.005605 Ang= -1.21 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) = -0.511612735085E-01 A.U. after 15 cycles NFock= 14 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 6 0.001971964 0.005119751 0.000022176 2 6 -0.003739509 -0.000082683 0.001740324 3 6 -0.000912018 -0.000595838 0.001972416 4 6 0.002300529 -0.007593486 -0.000975663 5 1 -0.001044863 0.001322932 0.000329856 6 1 0.000532718 0.001164340 0.000510111 7 1 -0.000061242 -0.000184134 -0.000057130 8 1 0.000444237 -0.000539741 -0.000771431 9 6 -0.000863381 0.000525481 -0.000967781 10 1 0.000036512 -0.000150353 0.000086426 11 1 0.000005630 0.000050446 -0.000122875 12 6 0.000674308 0.000876166 -0.000748354 13 1 0.000011069 -0.000188611 0.000222046 14 1 -0.000462051 0.000246920 -0.000033905 15 6 -0.000308476 -0.002520532 0.001284265 16 6 -0.000171956 -0.000724176 -0.000993766 17 6 0.001684048 0.002120288 -0.001372878 18 8 0.000035179 0.000054901 0.000013091 19 8 -0.000255002 -0.000729380 0.000524678 20 6 -0.000423036 0.001096289 0.000051791 21 1 -0.000497241 -0.000240092 0.000409243 22 8 0.000232194 0.000732886 -0.000169712 23 1 0.000810387 0.000238626 -0.000952928 ------------------------------------------------------------------- Cartesian Forces: Max 0.007593486 RMS 0.001474705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006070204 RMS 0.000697039 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 18 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 --- -0.08812 -0.00374 0.00104 0.00437 0.00636 Eigenvalues --- 0.00784 0.01213 0.01583 0.01784 0.01864 Eigenvalues --- 0.02531 0.02609 0.02960 0.03328 0.03405 Eigenvalues --- 0.03479 0.03632 0.03675 0.03724 0.03965 Eigenvalues --- 0.04169 0.04427 0.04558 0.04846 0.05239 Eigenvalues --- 0.06230 0.06480 0.07065 0.07241 0.07295 Eigenvalues --- 0.07882 0.09064 0.09627 0.10523 0.12297 Eigenvalues --- 0.13134 0.13646 0.15694 0.17689 0.19503 Eigenvalues --- 0.26969 0.28266 0.30025 0.31555 0.31913 Eigenvalues --- 0.32096 0.32251 0.32348 0.32474 0.32943 Eigenvalues --- 0.33888 0.35061 0.36585 0.37196 0.38795 Eigenvalues --- 0.40767 0.41461 0.47061 0.48116 0.51575 Eigenvalues --- 0.55630 1.29165 1.37160 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.55760 0.49697 -0.27316 -0.17359 -0.16340 D83 D70 D73 R7 R2 1 -0.14550 0.13936 0.13744 -0.13406 0.12892 RFO step: Lambda0=1.332065600D-05 Lambda=-4.82037883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.06865909 RMS(Int)= 0.00295495 Iteration 2 RMS(Cart)= 0.00336360 RMS(Int)= 0.00065234 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00065230 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63555 -0.00162 0.00000 -0.00474 -0.00533 2.63022 R2 2.65436 -0.00607 0.00000 -0.05953 -0.06007 2.59430 R3 2.08035 -0.00047 0.00000 0.00015 0.00015 2.08049 R4 2.08204 0.00074 0.00000 0.00235 0.00235 2.08439 R5 2.81640 0.00004 0.00000 0.00297 0.00357 2.81997 R6 4.05054 0.00108 0.00000 0.11390 0.11330 4.16384 R7 2.62850 -0.00106 0.00000 0.00735 0.00743 2.63593 R8 2.08287 -0.00016 0.00000 0.00193 0.00193 2.08480 R9 2.82017 -0.00174 0.00000 -0.01579 -0.01563 2.80455 R10 4.13136 0.00038 0.00000 -0.14323 -0.14288 3.98848 R11 2.08000 -0.00040 0.00000 0.00083 0.00083 2.08083 R12 2.12093 -0.00007 0.00000 -0.00227 -0.00227 2.11866 R13 2.12839 -0.00010 0.00000 0.00144 0.00144 2.12983 R14 2.87731 -0.00076 0.00000 0.00418 0.00515 2.88246 R15 2.12231 -0.00002 0.00000 -0.00051 -0.00051 2.12180 R16 2.12706 -0.00006 0.00000 0.00066 0.00066 2.12772 R17 2.80749 0.00070 0.00000 0.01973 0.01952 2.82701 R18 2.66264 -0.00218 0.00000 0.00328 0.00306 2.66570 R19 2.06284 0.00029 0.00000 0.00586 0.00586 2.06870 R20 2.66664 -0.00126 0.00000 -0.00918 -0.00948 2.65717 R21 2.30695 -0.00067 0.00000 -0.00067 -0.00067 2.30629 R22 2.81821 -0.00009 0.00000 -0.01135 -0.01105 2.80717 R23 2.06746 -0.00022 0.00000 -0.00417 -0.00417 2.06329 R24 2.66227 -0.00105 0.00000 0.00139 0.00140 2.66367 R25 2.30662 -0.00064 0.00000 0.00008 0.00008 2.30670 A1 2.06189 0.00067 0.00000 0.00028 0.00024 2.06213 A2 2.09404 0.00129 0.00000 0.08571 0.08585 2.17989 A3 2.11215 -0.00191 0.00000 -0.08485 -0.08500 2.02715 A4 2.08903 0.00031 0.00000 0.00829 0.00773 2.09676 A5 2.09899 -0.00034 0.00000 0.00824 0.00765 2.10664 A6 1.68535 -0.00025 0.00000 0.00621 0.00637 1.69171 A7 2.02157 0.00016 0.00000 0.00641 0.00575 2.02732 A8 1.72295 -0.00026 0.00000 -0.01013 -0.00950 1.71346 A9 1.66330 0.00018 0.00000 -0.05374 -0.05444 1.60886 A10 2.09894 0.00022 0.00000 -0.01774 -0.01834 2.08061 A11 2.08882 0.00004 0.00000 0.00623 0.00595 2.09477 A12 1.69532 -0.00055 0.00000 0.00954 0.00977 1.70509 A13 2.02953 -0.00024 0.00000 -0.00052 -0.00010 2.02942 A14 1.70633 -0.00012 0.00000 -0.00540 -0.00510 1.70123 A15 1.64947 0.00062 0.00000 0.02791 0.02693 1.67641 A16 2.05913 0.00084 0.00000 0.00948 0.01009 2.06922 A17 2.08579 0.00090 0.00000 0.09030 0.09007 2.17586 A18 2.12438 -0.00169 0.00000 -0.09788 -0.09833 2.02605 A19 1.92064 0.00031 0.00000 0.01832 0.01841 1.93905 A20 1.87325 0.00006 0.00000 -0.00766 -0.00758 1.86567 A21 1.98276 -0.00053 0.00000 -0.01642 -0.01684 1.96592 A22 1.85837 -0.00009 0.00000 0.00035 0.00032 1.85870 A23 1.91978 0.00024 0.00000 0.00686 0.00708 1.92685 A24 1.90428 0.00002 0.00000 -0.00102 -0.00113 1.90315 A25 1.98059 -0.00039 0.00000 0.00242 0.00250 1.98309 A26 1.91748 0.00017 0.00000 -0.00266 -0.00262 1.91486 A27 1.88108 0.00008 0.00000 0.00212 0.00200 1.88308 A28 1.91494 0.00038 0.00000 0.00718 0.00706 1.92200 A29 1.90916 -0.00023 0.00000 -0.00913 -0.00905 1.90011 A30 1.85617 0.00000 0.00000 -0.00030 -0.00027 1.85590 A31 1.73191 -0.00002 0.00000 -0.01264 -0.01186 1.72004 A32 1.86972 -0.00005 0.00000 0.02702 0.02585 1.89557 A33 1.52712 0.00018 0.00000 0.06559 0.06642 1.59354 A34 1.87076 -0.00019 0.00000 -0.01976 -0.01928 1.85147 A35 2.11411 -0.00012 0.00000 -0.00898 -0.01038 2.10373 A36 2.20778 0.00025 0.00000 -0.01009 -0.01365 2.19413 A37 1.90103 0.00052 0.00000 0.01091 0.01050 1.91153 A38 2.35415 -0.00004 0.00000 -0.01020 -0.01002 2.34413 A39 2.02779 -0.00048 0.00000 -0.00052 -0.00033 2.02746 A40 1.88307 -0.00048 0.00000 -0.03037 -0.03207 1.85100 A41 1.76448 0.00003 0.00000 -0.04871 -0.04768 1.71679 A42 1.54799 0.00030 0.00000 -0.01437 -0.01332 1.53467 A43 1.86612 -0.00028 0.00000 0.01316 0.01228 1.87840 A44 2.19488 0.00044 0.00000 0.00934 0.00718 2.20206 A45 2.09901 -0.00008 0.00000 0.02571 0.02404 2.12306 A46 1.88607 -0.00090 0.00000 -0.00439 -0.00471 1.88136 A47 1.90042 0.00087 0.00000 0.00119 0.00150 1.90192 A48 2.35176 -0.00020 0.00000 0.00971 0.00946 2.36122 A49 2.03100 -0.00066 0.00000 -0.01093 -0.01115 2.01984 D1 -2.97329 0.00018 0.00000 0.03465 0.03505 -2.93824 D2 0.58764 -0.00022 0.00000 -0.02903 -0.02889 0.55875 D3 -1.15885 -0.00021 0.00000 0.02868 0.02980 -1.12905 D4 -0.01567 0.00025 0.00000 0.03226 0.03253 0.01686 D5 -2.73793 -0.00016 0.00000 -0.03143 -0.03140 -2.76933 D6 1.79877 -0.00014 0.00000 0.02628 0.02728 1.82605 D7 -0.01393 -0.00009 0.00000 0.01691 0.01668 0.00275 D8 2.95248 0.00001 0.00000 0.01858 0.01875 2.97123 D9 -2.96955 -0.00052 0.00000 0.00043 0.00093 -2.96862 D10 -0.00314 -0.00041 0.00000 0.00209 0.00301 -0.00014 D11 -0.52592 0.00051 0.00000 0.02876 0.02889 -0.49703 D12 -2.67675 0.00017 0.00000 0.01967 0.01986 -2.65689 D13 1.59096 0.00002 0.00000 0.02025 0.02045 1.61141 D14 3.01950 0.00008 0.00000 -0.03298 -0.03305 2.98645 D15 0.86867 -0.00026 0.00000 -0.04207 -0.04208 0.82659 D16 -1.14681 -0.00040 0.00000 -0.04149 -0.04149 -1.18830 D17 1.23302 0.00026 0.00000 0.00489 0.00448 1.23750 D18 -0.91781 -0.00008 0.00000 -0.00420 -0.00455 -0.92236 D19 -2.93329 -0.00023 0.00000 -0.00362 -0.00396 -2.93725 D20 1.06129 -0.00071 0.00000 -0.08128 -0.07996 0.98133 D21 -0.89389 -0.00024 0.00000 -0.06461 -0.06466 -0.95855 D22 -2.99901 -0.00023 0.00000 -0.08346 -0.08339 -3.08240 D23 -3.10181 -0.00051 0.00000 -0.07345 -0.07256 3.10882 D24 1.22619 -0.00004 0.00000 -0.05677 -0.05726 1.16894 D25 -0.87892 -0.00002 0.00000 -0.07563 -0.07599 -0.95491 D26 -1.05653 -0.00035 0.00000 -0.08054 -0.07898 -1.13552 D27 -3.01172 0.00012 0.00000 -0.06386 -0.06369 -3.07540 D28 1.16635 0.00013 0.00000 -0.08272 -0.08242 1.08394 D29 2.94424 -0.00004 0.00000 0.02140 0.02064 2.96489 D30 -0.01807 -0.00043 0.00000 -0.00053 -0.00023 -0.01831 D31 -0.59336 -0.00002 0.00000 -0.01325 -0.01352 -0.60688 D32 2.72750 -0.00041 0.00000 -0.03518 -0.03440 2.69311 D33 1.14067 0.00039 0.00000 0.02655 0.02554 1.16621 D34 -1.82165 0.00000 0.00000 0.00462 0.00467 -1.81698 D35 2.76682 -0.00028 0.00000 0.01763 0.01762 2.78444 D36 -1.50095 -0.00018 0.00000 0.02333 0.02333 -1.47762 D37 0.60568 -0.00045 0.00000 0.00652 0.00663 0.61231 D38 -0.75551 -0.00016 0.00000 -0.01958 -0.01967 -0.77518 D39 1.25991 -0.00007 0.00000 -0.01388 -0.01396 1.24595 D40 -2.91665 -0.00034 0.00000 -0.03069 -0.03066 -2.94731 D41 1.00655 -0.00002 0.00000 -0.01130 -0.01140 0.99515 D42 3.02197 0.00008 0.00000 -0.00561 -0.00569 3.01627 D43 -1.15459 -0.00019 0.00000 -0.02241 -0.02240 -1.17699 D44 0.99085 0.00019 0.00000 -0.08210 -0.08268 0.90817 D45 -0.95179 0.00042 0.00000 -0.06360 -0.06435 -1.01614 D46 3.10517 0.00010 0.00000 -0.08109 -0.08248 3.02269 D47 -1.13812 0.00012 0.00000 -0.06475 -0.06480 -1.20292 D48 -3.08076 0.00035 0.00000 -0.04625 -0.04647 -3.12724 D49 0.97620 0.00003 0.00000 -0.06374 -0.06460 0.91160 D50 3.09735 0.00026 0.00000 -0.06879 -0.06916 3.02818 D51 1.15471 0.00049 0.00000 -0.05028 -0.05084 1.10387 D52 -1.07152 0.00017 0.00000 -0.06777 -0.06896 -1.14048 D53 -0.05350 -0.00002 0.00000 -0.01753 -0.01772 -0.07123 D54 2.09872 0.00022 0.00000 -0.01385 -0.01397 2.08475 D55 -2.15456 0.00030 0.00000 -0.01536 -0.01550 -2.17007 D56 -2.21511 -0.00023 0.00000 -0.03488 -0.03493 -2.25004 D57 -0.06289 0.00001 0.00000 -0.03120 -0.03118 -0.09407 D58 1.96702 0.00009 0.00000 -0.03271 -0.03271 1.93430 D59 2.03558 -0.00027 0.00000 -0.03861 -0.03870 1.99688 D60 -2.09539 -0.00004 0.00000 -0.03493 -0.03495 -2.13033 D61 -0.06548 0.00005 0.00000 -0.03643 -0.03648 -0.10196 D62 -1.91547 -0.00006 0.00000 -0.05870 -0.05803 -1.97350 D63 1.24991 -0.00018 0.00000 -0.06955 -0.06885 1.18106 D64 0.02634 -0.00018 0.00000 -0.04013 -0.04015 -0.01381 D65 -3.09146 -0.00030 0.00000 -0.05098 -0.05097 3.14076 D66 2.75042 -0.00024 0.00000 -0.12689 -0.12720 2.62323 D67 -0.36738 -0.00036 0.00000 -0.13774 -0.13802 -0.50540 D68 -0.06353 0.00034 0.00000 0.08421 0.08357 0.02004 D69 1.82206 0.00004 0.00000 0.02185 0.02173 1.84378 D70 -1.83869 0.00011 0.00000 0.12310 0.12337 -1.71532 D71 -1.90877 0.00046 0.00000 0.09542 0.09463 -1.81414 D72 -0.02318 0.00017 0.00000 0.03307 0.03279 0.00960 D73 2.59925 0.00023 0.00000 0.13432 0.13443 2.73368 D74 1.67927 0.00065 0.00000 0.18807 0.18664 1.86592 D75 -2.71832 0.00036 0.00000 0.12571 0.12480 -2.59352 D76 -0.09589 0.00043 0.00000 0.22697 0.22644 0.13056 D77 -0.01823 0.00015 0.00000 0.03006 0.03053 0.01230 D78 3.10458 0.00024 0.00000 0.03844 0.03897 -3.13964 D79 1.98085 -0.00068 0.00000 -0.06437 -0.06566 1.91520 D80 -1.16278 -0.00058 0.00000 -0.08624 -0.08700 -1.24977 D81 0.01278 -0.00007 0.00000 -0.01538 -0.01530 -0.00252 D82 -3.13085 0.00003 0.00000 -0.03725 -0.03664 3.11569 D83 -2.64388 -0.00032 0.00000 -0.10438 -0.10557 -2.74944 D84 0.49568 -0.00022 0.00000 -0.12625 -0.12691 0.36877 D85 0.00375 -0.00004 0.00000 -0.00958 -0.00997 -0.00621 D86 -3.13622 -0.00012 0.00000 0.00773 0.00668 -3.12955 Item Value Threshold Converged? Maximum Force 0.006070 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.360769 0.001800 NO RMS Displacement 0.068658 0.001200 NO Predicted change in Energy=-2.507067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919233 1.445950 -0.353222 2 6 0 3.219413 1.122843 0.024113 3 6 0 2.525955 3.727263 -0.055392 4 6 0 1.566615 2.772175 -0.391760 5 1 0 1.194286 0.738452 -0.784485 6 1 0 0.627277 3.158414 -0.817134 7 1 0 2.312798 4.793460 -0.242208 8 1 0 3.597660 0.096188 -0.115699 9 6 0 3.530005 3.432535 0.997023 10 1 0 4.423668 4.102735 0.901266 11 1 0 3.049604 3.679122 1.986302 12 6 0 3.961004 1.969377 1.004048 13 1 0 5.064713 1.890884 0.813348 14 1 0 3.786041 1.543181 2.031416 15 6 0 3.821305 3.415368 -1.692302 16 6 0 2.818646 3.537451 -2.795825 17 6 0 4.235435 2.066907 -1.688033 18 8 0 2.665970 2.292719 -3.431813 19 8 0 2.148647 4.455148 -3.241242 20 6 0 3.509780 1.370087 -2.780986 21 1 0 5.177011 1.683261 -1.290072 22 8 0 3.500153 0.235037 -3.229944 23 1 0 4.435758 4.273485 -1.401672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391851 0.000000 3 C 2.379328 2.696332 0.000000 4 C 1.372842 2.371705 1.394873 0.000000 5 H 1.100950 2.214211 3.352299 2.104493 0.000000 6 H 2.194743 3.401531 2.123398 1.101127 2.485715 7 H 3.372394 3.790291 1.103228 2.159803 4.241253 8 H 2.166886 1.103014 3.786409 3.370795 2.576041 9 C 2.892105 2.525411 1.484102 2.493932 3.985906 10 H 3.860627 3.331574 2.158121 3.406619 4.958737 11 H 3.426101 3.227008 2.108327 2.945673 4.446011 12 C 2.506988 1.492263 2.504385 2.885457 3.516925 13 H 3.384213 2.148932 3.251505 3.803372 4.342969 14 H 3.030003 2.127678 3.273041 3.508284 3.910765 15 C 3.047888 2.926436 2.110611 2.681181 3.858917 16 C 3.339106 3.734032 2.762547 2.816515 3.810306 17 C 2.744467 2.203407 2.888705 3.049643 3.439445 18 O 3.279079 3.690303 3.671204 3.268086 3.404401 19 O 4.177148 4.786788 3.289653 3.360165 4.556346 20 C 2.903383 2.830905 3.735378 3.383805 3.121937 21 H 3.398106 2.423498 3.567979 3.876552 4.124365 22 O 3.498736 3.384657 4.818971 4.269769 3.398635 23 H 3.927735 3.665911 2.399619 3.392025 4.835755 6 7 8 9 10 6 H 0.000000 7 H 2.417623 0.000000 8 H 4.323473 4.871473 0.000000 9 C 3.433969 2.206672 3.517662 0.000000 10 H 4.272847 2.498080 4.215321 1.121147 0.000000 11 H 3.741398 2.598247 4.190011 1.127059 1.801333 12 C 3.980484 3.499312 2.212394 1.525334 2.185369 13 H 4.894480 4.136687 2.497260 2.183060 2.304550 14 H 4.549835 4.231326 2.596031 2.169143 2.869690 15 C 3.321710 2.505495 3.681393 2.705110 2.749893 16 C 2.976741 2.890398 4.430827 3.860406 4.069904 17 C 3.868935 3.636074 2.600525 3.093881 3.299166 18 O 3.426696 4.068418 4.085268 4.654066 5.014104 19 O 3.142036 3.022517 5.556005 4.573487 4.739228 20 C 3.919649 4.426923 2.955384 4.304353 4.675632 21 H 4.806228 4.356039 2.528300 3.317137 3.350126 22 O 4.756176 5.578137 3.118864 5.300202 5.734010 23 H 4.011184 2.474205 4.450387 2.698393 2.309291 11 12 13 14 15 11 H 0.000000 12 C 2.172257 0.000000 13 H 2.938414 1.122808 0.000000 14 H 2.259783 1.125940 1.799885 0.000000 15 C 3.767919 3.062794 3.185655 4.168021 0.000000 16 C 4.789796 4.266482 4.558742 5.311800 1.495992 17 C 4.184037 2.707790 2.641135 3.782928 1.410627 18 O 5.605824 4.632335 4.892528 5.627009 2.370873 19 O 5.361077 5.242726 5.614142 6.241917 2.505621 20 C 5.316995 3.858656 3.950732 4.823431 2.337832 21 H 4.386792 2.612187 2.116623 3.603707 2.236052 22 O 6.266892 4.598587 4.640894 5.429077 3.547111 23 H 3.708511 3.364787 3.313409 4.434274 1.094707 16 17 18 19 20 16 C 0.000000 17 C 2.323142 0.000000 18 O 1.406111 2.356900 0.000000 19 O 1.220436 3.531407 2.231601 0.000000 20 C 2.274940 1.485489 1.409554 3.403252 0.000000 21 H 3.356665 1.091845 3.356162 4.545483 2.258443 22 O 3.399831 2.504771 2.229500 4.431257 1.220654 23 H 2.258420 2.234081 3.343211 2.940731 3.345095 21 22 23 21 H 0.000000 22 O 2.944879 0.000000 23 H 2.696511 4.530673 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 6 0 -0.811040 0.649116 1.472916 2 6 0 -1.273987 1.366068 0.373412 3 6 0 -1.297109 -1.326854 0.239839 4 6 0 -0.824794 -0.721956 1.404608 5 1 0 -0.278855 1.086787 2.331586 6 1 0 -0.347735 -1.390430 2.138118 7 1 0 -1.158967 -2.412818 0.103045 8 1 0 -1.103291 2.453942 0.309908 9 6 0 -2.408835 -0.704874 -0.521585 10 1 0 -2.428445 -1.073061 -1.580369 11 1 0 -3.368287 -1.053320 -0.043780 12 6 0 -2.361823 0.819398 -0.489496 13 1 0 -2.258497 1.224695 -1.531493 14 1 0 -3.343194 1.205736 -0.095296 15 6 0 0.243225 -0.688997 -1.054454 16 6 0 1.416244 -1.147948 -0.247372 17 6 0 0.287347 0.720877 -1.041144 18 8 0 2.137697 -0.031105 0.210138 19 8 0 1.858447 -2.240645 0.068750 20 6 0 1.477118 1.126177 -0.249402 21 1 0 -0.162788 1.386655 -1.780226 22 8 0 1.993999 2.188524 0.057596 23 1 0 -0.149169 -1.308414 -1.867308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594625 0.8709438 0.6610822 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 469.8901775296 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.024872 -0.002934 0.015684 Ang= -3.39 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) = -0.486865988871E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 6 -0.002853522 -0.017069042 -0.002352642 2 6 0.005263614 -0.002579043 -0.002889404 3 6 0.006442786 0.009144732 -0.002817049 4 6 -0.007115516 0.030279434 0.000836648 5 1 0.004970113 -0.007795377 0.001655465 6 1 -0.003416368 -0.006806141 -0.001482399 7 1 -0.000097866 0.000820162 0.000595382 8 1 -0.000427404 0.000585319 0.000134662 9 6 0.000936780 -0.004092138 0.004371507 10 1 0.000083349 -0.000306319 -0.000936261 11 1 0.001006349 -0.000089288 0.000558912 12 6 -0.001197735 -0.000461405 0.001548898 13 1 -0.000055197 0.000236204 0.000845268 14 1 -0.000260845 -0.000275752 -0.000219451 15 6 -0.003902046 -0.001808669 -0.003736703 16 6 0.002638802 0.003297935 -0.001165502 17 6 -0.003029130 -0.003563138 0.005931327 18 8 -0.000541209 0.000756871 0.001755445 19 8 -0.000760721 0.001200045 -0.000262129 20 6 0.002314620 0.000378771 -0.001150954 21 1 0.000620287 -0.000311012 -0.002561042 22 8 0.000414601 -0.000996492 0.000950332 23 1 -0.001033742 -0.000545653 0.000389690 ------------------------------------------------------------------- Cartesian Forces: Max 0.030279434 RMS 0.005072258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023961424 RMS 0.002727803 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 26 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 --- -0.08801 -0.00069 0.00129 0.00355 0.00506 Eigenvalues --- 0.00793 0.01221 0.01564 0.01732 0.01860 Eigenvalues --- 0.02536 0.02591 0.03149 0.03344 0.03428 Eigenvalues --- 0.03620 0.03635 0.03675 0.03802 0.04010 Eigenvalues --- 0.04180 0.04405 0.04584 0.04883 0.06060 Eigenvalues --- 0.06302 0.06804 0.07161 0.07275 0.07443 Eigenvalues --- 0.09006 0.09079 0.09677 0.10469 0.12293 Eigenvalues --- 0.13126 0.13618 0.15766 0.17651 0.19626 Eigenvalues --- 0.26922 0.28375 0.30147 0.31551 0.31921 Eigenvalues --- 0.32087 0.32251 0.32348 0.32476 0.32937 Eigenvalues --- 0.33907 0.35115 0.36580 0.37239 0.38961 Eigenvalues --- 0.40887 0.41828 0.47285 0.48157 0.52442 Eigenvalues --- 0.56008 1.29167 1.37177 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.55769 0.49744 -0.27218 -0.17258 -0.16423 D83 D73 D70 R7 A42 1 -0.14391 0.14093 0.13765 -0.13276 -0.12845 RFO step: Lambda0=8.049947142D-08 Lambda=-6.01529787D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.03894901 RMS(Int)= 0.00162563 Iteration 2 RMS(Cart)= 0.00173946 RMS(Int)= 0.00047195 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00047194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 -0.00029 0.00000 -0.01467 -0.01459 2.61563 R2 2.59430 0.02396 0.00000 0.04612 0.04591 2.64020 R3 2.08049 0.00109 0.00000 0.00165 0.00165 2.08215 R4 2.08439 -0.00071 0.00000 -0.00402 -0.00402 2.08037 R5 2.81997 0.00082 0.00000 -0.00630 -0.00602 2.81395 R6 4.16384 -0.00114 0.00000 0.13390 0.13412 4.29795 R7 2.63593 0.00680 0.00000 0.01493 0.01465 2.65058 R8 2.08480 0.00071 0.00000 0.00150 0.00150 2.08630 R9 2.80455 0.00604 0.00000 0.01469 0.01493 2.81947 R10 3.98848 0.00050 0.00000 -0.14853 -0.14904 3.83944 R11 2.08083 0.00110 0.00000 -0.00067 -0.00067 2.08016 R12 2.11866 -0.00004 0.00000 -0.00025 -0.00025 2.11841 R13 2.12983 0.00004 0.00000 -0.00073 -0.00073 2.12910 R14 2.88246 0.00176 0.00000 0.00014 0.00083 2.88329 R15 2.12180 -0.00021 0.00000 0.00071 0.00071 2.12251 R16 2.12772 -0.00006 0.00000 0.00057 0.00057 2.12829 R17 2.82701 -0.00152 0.00000 0.00843 0.00860 2.83561 R18 2.66570 0.00337 0.00000 -0.00264 -0.00288 2.66282 R19 2.06870 -0.00090 0.00000 0.00373 0.00373 2.07243 R20 2.65717 0.00125 0.00000 -0.00763 -0.00778 2.64938 R21 2.30629 0.00142 0.00000 0.00037 0.00037 2.30666 R22 2.80717 -0.00194 0.00000 -0.01050 -0.01051 2.79665 R23 2.06329 -0.00029 0.00000 -0.00464 -0.00464 2.05865 R24 2.66367 0.00252 0.00000 0.00665 0.00638 2.67005 R25 2.30670 0.00057 0.00000 0.00103 0.00103 2.30773 A1 2.06213 -0.00054 0.00000 0.01130 0.01181 2.07394 A2 2.17989 -0.00906 0.00000 -0.08625 -0.08651 2.09338 A3 2.02715 0.00957 0.00000 0.07599 0.07579 2.10294 A4 2.09676 -0.00156 0.00000 0.01304 0.01220 2.10895 A5 2.10664 0.00080 0.00000 0.00352 0.00210 2.10874 A6 1.69171 0.00026 0.00000 -0.03811 -0.03739 1.65433 A7 2.02732 0.00049 0.00000 0.00570 0.00553 2.03285 A8 1.71346 0.00096 0.00000 -0.00135 -0.00133 1.71212 A9 1.60886 -0.00035 0.00000 -0.02479 -0.02522 1.58365 A10 2.08061 -0.00001 0.00000 -0.00612 -0.00669 2.07392 A11 2.09477 -0.00146 0.00000 -0.02588 -0.02661 2.06815 A12 1.70509 -0.00009 0.00000 0.00966 0.01031 1.71540 A13 2.02942 0.00145 0.00000 0.00820 0.00758 2.03701 A14 1.70123 0.00119 0.00000 0.00725 0.00713 1.70837 A15 1.67641 -0.00103 0.00000 0.04045 0.04030 1.71670 A16 2.06922 -0.00425 0.00000 -0.00941 -0.00927 2.05995 A17 2.17586 -0.00571 0.00000 -0.08850 -0.08846 2.08740 A18 2.02605 0.00987 0.00000 0.09631 0.09612 2.12217 A19 1.93905 -0.00096 0.00000 -0.00410 -0.00398 1.93506 A20 1.86567 0.00005 0.00000 -0.00433 -0.00441 1.86126 A21 1.96592 0.00226 0.00000 0.01299 0.01299 1.97891 A22 1.85870 0.00039 0.00000 0.00669 0.00667 1.86537 A23 1.92685 -0.00173 0.00000 -0.00824 -0.00835 1.91850 A24 1.90315 -0.00001 0.00000 -0.00317 -0.00304 1.90011 A25 1.98309 0.00220 0.00000 0.00413 0.00417 1.98727 A26 1.91486 -0.00032 0.00000 0.00171 0.00162 1.91648 A27 1.88308 -0.00085 0.00000 0.00162 0.00167 1.88475 A28 1.92200 -0.00178 0.00000 -0.00415 -0.00410 1.91790 A29 1.90011 0.00044 0.00000 0.00207 0.00198 1.90208 A30 1.85590 0.00021 0.00000 -0.00594 -0.00594 1.84997 A31 1.72004 0.00024 0.00000 0.00531 0.00590 1.72594 A32 1.89557 0.00104 0.00000 0.02547 0.02474 1.92031 A33 1.59354 -0.00081 0.00000 0.05923 0.06034 1.65388 A34 1.85147 0.00181 0.00000 0.00080 0.00019 1.85166 A35 2.10373 -0.00048 0.00000 -0.02343 -0.02541 2.07832 A36 2.19413 -0.00156 0.00000 -0.02963 -0.03215 2.16198 A37 1.91153 -0.00236 0.00000 -0.00504 -0.00547 1.90606 A38 2.34413 0.00089 0.00000 -0.00153 -0.00158 2.34256 A39 2.02746 0.00148 0.00000 0.00693 0.00688 2.03434 A40 1.85100 0.00224 0.00000 -0.01203 -0.01225 1.83875 A41 1.71679 0.00049 0.00000 -0.00766 -0.00751 1.70929 A42 1.53467 -0.00105 0.00000 -0.04545 -0.04494 1.48973 A43 1.87840 -0.00034 0.00000 0.00161 0.00155 1.87994 A44 2.20206 -0.00053 0.00000 0.01498 0.01334 2.21540 A45 2.12306 0.00024 0.00000 0.01280 0.01176 2.13481 A46 1.88136 0.00211 0.00000 0.00258 0.00154 1.88290 A47 1.90192 -0.00120 0.00000 -0.00074 -0.00126 1.90066 A48 2.36122 -0.00077 0.00000 0.01032 0.01057 2.37179 A49 2.01984 0.00196 0.00000 -0.00961 -0.00935 2.01050 D1 -2.93824 -0.00002 0.00000 0.03795 0.03815 -2.90009 D2 0.55875 0.00076 0.00000 -0.03595 -0.03596 0.52279 D3 -1.12905 0.00086 0.00000 0.01593 0.01603 -1.11302 D4 0.01686 0.00083 0.00000 0.05351 0.05350 0.07037 D5 -2.76933 0.00161 0.00000 -0.02040 -0.02060 -2.78994 D6 1.82605 0.00171 0.00000 0.03148 0.03139 1.85744 D7 0.00275 0.00022 0.00000 0.03804 0.03821 0.04096 D8 2.97123 0.00052 0.00000 0.03644 0.03734 3.00857 D9 -2.96862 0.00135 0.00000 0.04062 0.04009 -2.92853 D10 -0.00014 0.00165 0.00000 0.03902 0.03922 0.03908 D11 -0.49703 -0.00195 0.00000 0.03430 0.03412 -0.46290 D12 -2.65689 -0.00097 0.00000 0.03543 0.03523 -2.62166 D13 1.61141 -0.00058 0.00000 0.04069 0.04050 1.65190 D14 2.98645 -0.00079 0.00000 -0.03826 -0.03823 2.94822 D15 0.82659 0.00019 0.00000 -0.03712 -0.03713 0.78946 D16 -1.18830 0.00058 0.00000 -0.03187 -0.03186 -1.22016 D17 1.23750 -0.00175 0.00000 -0.02493 -0.02458 1.21292 D18 -0.92236 -0.00077 0.00000 -0.02379 -0.02348 -0.94584 D19 -2.93725 -0.00038 0.00000 -0.01854 -0.01821 -2.95546 D20 0.98133 0.00228 0.00000 -0.02714 -0.02657 0.95476 D21 -0.95855 0.00187 0.00000 -0.02284 -0.02235 -0.98090 D22 -3.08240 0.00176 0.00000 -0.02859 -0.02815 -3.11054 D23 3.10882 0.00095 0.00000 -0.02327 -0.02297 3.08585 D24 1.16894 0.00054 0.00000 -0.01897 -0.01874 1.15019 D25 -0.95491 0.00043 0.00000 -0.02471 -0.02454 -0.97945 D26 -1.13552 0.00150 0.00000 -0.02210 -0.02185 -1.15737 D27 -3.07540 0.00109 0.00000 -0.01780 -0.01763 -3.09304 D28 1.08394 0.00098 0.00000 -0.02355 -0.02343 1.06051 D29 2.96489 0.00001 0.00000 0.02933 0.02900 2.99389 D30 -0.01831 0.00114 0.00000 0.04810 0.04825 0.02994 D31 -0.60688 0.00032 0.00000 -0.03059 -0.03025 -0.63714 D32 2.69311 0.00145 0.00000 -0.01182 -0.01101 2.68209 D33 1.16621 -0.00133 0.00000 0.01660 0.01623 1.18245 D34 -1.81698 -0.00020 0.00000 0.03537 0.03548 -1.78150 D35 2.78444 -0.00010 0.00000 0.02912 0.02894 2.81338 D36 -1.47762 -0.00011 0.00000 0.03246 0.03228 -1.44534 D37 0.61231 0.00123 0.00000 0.03336 0.03327 0.64558 D38 -0.77518 -0.00012 0.00000 -0.03220 -0.03225 -0.80743 D39 1.24595 -0.00013 0.00000 -0.02887 -0.02891 1.21704 D40 -2.94731 0.00121 0.00000 -0.02796 -0.02792 -2.97522 D41 0.99515 0.00099 0.00000 -0.00103 -0.00061 0.99454 D42 3.01627 0.00097 0.00000 0.00231 0.00274 3.01901 D43 -1.17699 0.00232 0.00000 0.00321 0.00373 -1.17326 D44 0.90817 0.00060 0.00000 -0.02508 -0.02537 0.88280 D45 -1.01614 -0.00177 0.00000 -0.03540 -0.03543 -1.05157 D46 3.02269 -0.00001 0.00000 -0.03709 -0.03780 2.98489 D47 -1.20292 0.00036 0.00000 -0.02271 -0.02265 -1.22558 D48 -3.12724 -0.00202 0.00000 -0.03303 -0.03271 3.12324 D49 0.91160 -0.00025 0.00000 -0.03471 -0.03509 0.87652 D50 3.02818 -0.00115 0.00000 -0.04070 -0.04090 2.98729 D51 1.10387 -0.00352 0.00000 -0.05103 -0.05095 1.05291 D52 -1.14048 -0.00176 0.00000 -0.05271 -0.05333 -1.19381 D53 -0.07123 -0.00022 0.00000 -0.03543 -0.03532 -0.10655 D54 2.08475 -0.00039 0.00000 -0.03336 -0.03331 2.05144 D55 -2.17007 -0.00089 0.00000 -0.04165 -0.04160 -2.21167 D56 -2.25004 0.00070 0.00000 -0.03339 -0.03327 -2.28332 D57 -0.09407 0.00052 0.00000 -0.03131 -0.03126 -0.12533 D58 1.93430 0.00003 0.00000 -0.03960 -0.03955 1.89475 D59 1.99688 0.00123 0.00000 -0.03490 -0.03480 1.96207 D60 -2.13033 0.00105 0.00000 -0.03282 -0.03279 -2.16312 D61 -0.10196 0.00056 0.00000 -0.04111 -0.04108 -0.14305 D62 -1.97350 -0.00094 0.00000 -0.07551 -0.07509 -2.04860 D63 1.18106 -0.00120 0.00000 -0.11295 -0.11255 1.06851 D64 -0.01381 0.00078 0.00000 -0.04585 -0.04608 -0.05988 D65 3.14076 0.00052 0.00000 -0.08329 -0.08353 3.05722 D66 2.62323 -0.00003 0.00000 -0.14360 -0.14357 2.47966 D67 -0.50540 -0.00029 0.00000 -0.18103 -0.18102 -0.68642 D68 0.02004 0.00009 0.00000 0.03406 0.03446 0.05449 D69 1.84378 0.00141 0.00000 0.02128 0.02178 1.86557 D70 -1.71532 -0.00008 0.00000 0.09670 0.09751 -1.61781 D71 -1.81414 -0.00136 0.00000 0.01782 0.01787 -1.79627 D72 0.00960 -0.00004 0.00000 0.00504 0.00520 0.01480 D73 2.73368 -0.00153 0.00000 0.08047 0.08093 2.81461 D74 1.86592 -0.00098 0.00000 0.11908 0.11806 1.98398 D75 -2.59352 0.00033 0.00000 0.10630 0.10539 -2.48813 D76 0.13056 -0.00115 0.00000 0.18173 0.18112 0.31168 D77 0.01230 -0.00120 0.00000 0.06916 0.06921 0.08151 D78 -3.13964 -0.00099 0.00000 0.09896 0.09917 -3.04047 D79 1.91520 0.00185 0.00000 0.02147 0.02111 1.93631 D80 -1.24977 0.00176 0.00000 0.01915 0.01894 -1.23083 D81 -0.00252 -0.00067 0.00000 0.03707 0.03687 0.03435 D82 3.11569 -0.00076 0.00000 0.03474 0.03470 -3.13279 D83 -2.74944 0.00095 0.00000 -0.03503 -0.03522 -2.78467 D84 0.36877 0.00085 0.00000 -0.03735 -0.03739 0.33138 D85 -0.00621 0.00115 0.00000 -0.06566 -0.06587 -0.07208 D86 -3.12955 0.00125 0.00000 -0.06412 -0.06448 3.08916 Item Value Threshold Converged? Maximum Force 0.023961 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.213909 0.001800 NO RMS Displacement 0.038787 0.001200 NO Predicted change in Energy=-3.057900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915790 1.458960 -0.353274 2 6 0 3.187669 1.101096 0.059123 3 6 0 2.577365 3.751605 -0.094329 4 6 0 1.582918 2.814620 -0.411338 5 1 0 1.242141 0.699089 -0.780836 6 1 0 0.623066 3.120269 -0.855146 7 1 0 2.375354 4.822555 -0.270747 8 1 0 3.563407 0.077697 -0.093927 9 6 0 3.545965 3.421815 0.991544 10 1 0 4.461679 4.064327 0.918614 11 1 0 3.040720 3.681622 1.964486 12 6 0 3.944927 1.949412 1.020511 13 1 0 5.047347 1.848462 0.830718 14 1 0 3.769773 1.542725 2.056051 15 6 0 3.798557 3.432457 -1.686440 16 6 0 2.781096 3.539222 -2.784162 17 6 0 4.242217 2.095038 -1.693819 18 8 0 2.700155 2.312973 -3.458956 19 8 0 2.035451 4.425042 -3.170526 20 6 0 3.532323 1.391170 -2.785058 21 1 0 5.157607 1.706564 -1.248940 22 8 0 3.517347 0.254559 -3.231399 23 1 0 4.448103 4.290765 -1.476421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384130 0.000000 3 C 2.400199 2.724191 0.000000 4 C 1.397136 2.394311 1.402626 0.000000 5 H 1.101824 2.156901 3.401760 2.174427 0.000000 6 H 2.164014 3.389711 2.190140 1.100774 2.500178 7 H 3.395847 3.823340 1.104022 2.163220 4.306662 8 H 2.165593 1.100885 3.803930 3.393204 2.499250 9 C 2.884234 2.526563 1.492001 2.488034 3.982734 10 H 3.858392 3.338048 2.162056 3.408490 4.957659 11 H 3.402602 3.211093 2.111472 2.919147 4.434770 12 C 2.499046 1.489077 2.522101 2.894454 3.480405 13 H 3.370489 2.147630 3.252457 3.805053 4.289260 14 H 3.041237 2.126407 3.305317 3.533845 3.892117 15 C 3.035924 2.975806 2.031744 2.629955 3.850543 16 C 3.314432 3.767497 2.705886 2.755172 3.801060 17 C 2.759334 2.274379 2.841534 3.038820 3.432590 18 O 3.315091 3.752759 3.661346 3.284485 3.450037 19 O 4.092539 4.775653 3.195337 3.226665 4.496965 20 C 2.920847 2.879634 3.704540 3.385400 3.121028 21 H 3.372374 2.440958 3.488978 3.835070 4.070012 22 O 3.507018 3.413627 4.791045 4.271847 3.373341 23 H 3.961463 3.757736 2.387579 3.394508 4.864377 6 7 8 9 10 6 H 0.000000 7 H 2.511934 0.000000 8 H 4.299105 4.894529 0.000000 9 C 3.470523 2.219410 3.515918 0.000000 10 H 4.332715 2.518381 4.210148 1.121014 0.000000 11 H 3.756394 2.596288 4.183126 1.126671 1.805391 12 C 3.990459 3.519355 2.211527 1.525772 2.179513 13 H 4.902437 4.147047 2.488504 2.180700 2.293641 14 H 4.567875 4.256252 2.609847 2.171231 2.851486 15 C 3.297310 2.441734 3.720996 2.689891 2.761394 16 C 2.924674 2.851109 4.453261 3.854188 4.100079 17 C 3.853924 3.598564 2.662725 3.075107 3.278882 18 O 3.427222 4.070402 4.130990 4.663890 5.033222 19 O 3.009693 2.946569 5.540715 4.539928 4.768413 20 C 3.895910 4.408484 2.994722 4.287939 4.661186 21 H 4.766098 4.290360 2.555139 3.249499 3.277446 22 O 4.715478 5.562032 3.142790 5.278786 5.712154 23 H 4.048080 2.456163 4.521495 2.767631 2.405754 11 12 13 14 15 11 H 0.000000 12 C 2.170076 0.000000 13 H 2.944904 1.123184 0.000000 14 H 2.261588 1.126240 1.796416 0.000000 15 C 3.737066 3.090054 3.225616 4.192631 0.000000 16 C 4.757872 4.284570 4.589327 5.328335 1.500540 17 C 4.164618 2.734443 2.661263 3.819658 1.409106 18 O 5.603830 4.663396 4.911861 5.670333 2.366758 19 O 5.285035 5.228732 5.632072 6.215524 2.509239 20 C 5.295848 3.868363 3.946928 4.849298 2.333387 21 H 4.325294 2.584565 2.087407 3.588300 2.239895 22 O 6.242528 4.597184 4.624091 5.447956 3.544717 23 H 3.767177 3.459738 3.412745 4.526612 1.096681 16 17 18 19 20 16 C 0.000000 17 C 2.325810 0.000000 18 O 1.401993 2.353967 0.000000 19 O 1.220631 3.532619 2.232904 0.000000 20 C 2.275625 1.479926 1.412927 3.404936 0.000000 21 H 3.370956 1.089388 3.360204 4.564041 2.258468 22 O 3.395747 2.505385 2.226354 4.426359 1.221200 23 H 2.248091 2.216048 3.301125 2.951086 3.310413 21 22 23 21 H 0.000000 22 O 2.954474 0.000000 23 H 2.689468 4.498579 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 6 0 -0.807151 0.606293 1.485552 2 6 0 -1.314671 1.362790 0.443462 3 6 0 -1.245655 -1.345679 0.159478 4 6 0 -0.790266 -0.785261 1.361939 5 1 0 -0.280456 1.100033 2.317916 6 1 0 -0.277281 -1.392560 2.123344 7 1 0 -1.108065 -2.428043 -0.009117 8 1 0 -1.143005 2.449305 0.399135 9 6 0 -2.396656 -0.699568 -0.536082 10 1 0 -2.441600 -1.014564 -1.610992 11 1 0 -3.331660 -1.088172 -0.041976 12 6 0 -2.384508 0.823166 -0.440621 13 1 0 -2.291214 1.269610 -1.467034 14 1 0 -3.376886 1.172962 -0.039068 15 6 0 0.242758 -0.683179 -1.054485 16 6 0 1.421734 -1.134145 -0.243149 17 6 0 0.279868 0.725422 -1.047849 18 8 0 2.164636 -0.013262 0.153464 19 8 0 1.827515 -2.220514 0.137751 20 6 0 1.466908 1.140898 -0.267788 21 1 0 -0.225764 1.396836 -1.740891 22 8 0 1.971890 2.202837 0.061771 23 1 0 -0.070579 -1.282307 -1.917952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607648 0.8753221 0.6622474 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 470.0924323114 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005484 -0.001682 -0.003990 Ang= -0.80 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) = -0.487114823023E-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 6 -0.005275073 0.000958294 -0.001331977 2 6 0.010734597 0.005512165 -0.003769990 3 6 0.000751534 -0.000450426 -0.002952277 4 6 -0.001213216 -0.004457229 0.000412157 5 1 -0.001192903 0.000802207 0.000692972 6 1 0.000766176 0.001798012 0.000067126 7 1 0.000044364 0.000518666 0.001487678 8 1 -0.000502624 -0.000620967 0.000517698 9 6 -0.000983006 -0.002265690 0.002095140 10 1 -0.000300564 0.000085082 -0.001064094 11 1 0.001190722 0.000148441 0.000497449 12 6 -0.000168928 0.000597455 0.001877617 13 1 0.000094949 0.000072437 0.000755681 14 1 -0.000671661 -0.000068530 -0.000221241 15 6 -0.001587746 0.003576270 -0.003843189 16 6 0.001946311 0.002599995 -0.001423559 17 6 -0.005375773 -0.009022039 0.008014840 18 8 -0.003189524 -0.000754048 0.001654288 19 8 0.000815747 0.001356708 -0.001477871 20 6 0.002972742 -0.000346030 -0.002939511 21 1 0.001865384 0.000028781 -0.003621381 22 8 0.001083430 -0.000704211 0.001395797 23 1 -0.001804939 0.000634658 0.003176645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734597 RMS 0.002788248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006011300 RMS 0.001075450 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 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 --- -0.08776 -0.00018 0.00189 0.00473 0.00638 Eigenvalues --- 0.00816 0.01229 0.01560 0.01766 0.01888 Eigenvalues --- 0.02559 0.02601 0.03155 0.03365 0.03419 Eigenvalues --- 0.03636 0.03647 0.03698 0.03820 0.04039 Eigenvalues --- 0.04162 0.04413 0.04588 0.04899 0.06108 Eigenvalues --- 0.06324 0.06855 0.07178 0.07273 0.07456 Eigenvalues --- 0.09014 0.09572 0.10147 0.10441 0.12317 Eigenvalues --- 0.13110 0.13633 0.15821 0.17643 0.19700 Eigenvalues --- 0.26957 0.28414 0.30193 0.31548 0.31945 Eigenvalues --- 0.32118 0.32252 0.32349 0.32476 0.32936 Eigenvalues --- 0.33917 0.35107 0.36601 0.37255 0.38994 Eigenvalues --- 0.40906 0.42130 0.47366 0.48299 0.52720 Eigenvalues --- 0.56058 1.29163 1.37199 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.58195 0.47099 -0.27031 -0.16369 -0.16097 D83 R7 D67 D66 D73 1 -0.13416 -0.13356 0.13181 0.13166 0.12863 RFO step: Lambda0=2.877009270D-04 Lambda=-4.31314099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.08024785 RMS(Int)= 0.00516161 Iteration 2 RMS(Cart)= 0.00495936 RMS(Int)= 0.00111458 Iteration 3 RMS(Cart)= 0.00002655 RMS(Int)= 0.00111428 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61563 0.00601 0.00000 0.00980 0.00954 2.62516 R2 2.64020 -0.00220 0.00000 0.01296 0.01247 2.65267 R3 2.08215 -0.00009 0.00000 -0.00141 -0.00141 2.08073 R4 2.08037 0.00033 0.00000 0.00249 0.00249 2.08286 R5 2.81395 0.00022 0.00000 0.00195 0.00266 2.81661 R6 4.29795 -0.00377 0.00000 -0.18224 -0.18246 4.11549 R7 2.65058 0.00046 0.00000 -0.01193 -0.01213 2.63844 R8 2.08630 0.00026 0.00000 -0.00341 -0.00341 2.08289 R9 2.81947 0.00138 0.00000 -0.00451 -0.00403 2.81545 R10 3.83944 0.00001 0.00000 0.16726 0.16688 4.00632 R11 2.08016 -0.00020 0.00000 -0.00067 -0.00067 2.07949 R12 2.11841 -0.00013 0.00000 0.00162 0.00162 2.12003 R13 2.12910 -0.00007 0.00000 -0.00024 -0.00024 2.12886 R14 2.88329 -0.00171 0.00000 -0.00271 -0.00124 2.88205 R15 2.12251 -0.00004 0.00000 -0.00060 -0.00060 2.12191 R16 2.12829 -0.00007 0.00000 -0.00019 -0.00019 2.12809 R17 2.83561 0.00044 0.00000 -0.01680 -0.01677 2.81884 R18 2.66282 0.00497 0.00000 0.00073 0.00031 2.66313 R19 2.07243 0.00004 0.00000 -0.00534 -0.00534 2.06709 R20 2.64938 0.00206 0.00000 0.00921 0.00866 2.65805 R21 2.30666 0.00095 0.00000 0.00025 0.00025 2.30691 R22 2.79665 -0.00085 0.00000 0.01522 0.01552 2.81218 R23 2.05865 0.00008 0.00000 0.00561 0.00561 2.06425 R24 2.67005 0.00221 0.00000 -0.00703 -0.00740 2.66264 R25 2.30773 0.00013 0.00000 -0.00040 -0.00040 2.30733 A1 2.07394 -0.00100 0.00000 -0.00674 -0.00631 2.06763 A2 2.09338 0.00177 0.00000 -0.00782 -0.00805 2.08533 A3 2.10294 -0.00072 0.00000 0.01585 0.01553 2.11847 A4 2.10895 -0.00016 0.00000 -0.00770 -0.00898 2.09998 A5 2.10874 -0.00010 0.00000 -0.00968 -0.01097 2.09777 A6 1.65433 0.00047 0.00000 0.01298 0.01333 1.66766 A7 2.03285 -0.00006 0.00000 -0.00386 -0.00473 2.02812 A8 1.71212 -0.00063 0.00000 0.01166 0.01281 1.72493 A9 1.58365 0.00134 0.00000 0.05392 0.05258 1.63622 A10 2.07392 0.00009 0.00000 0.00998 0.00886 2.08278 A11 2.06815 0.00005 0.00000 0.01177 0.01086 2.07901 A12 1.71540 0.00037 0.00000 -0.00379 -0.00369 1.71172 A13 2.03701 -0.00054 0.00000 0.01101 0.01047 2.04747 A14 1.70837 0.00031 0.00000 -0.00696 -0.00566 1.70271 A15 1.71670 0.00016 0.00000 -0.05816 -0.05944 1.65727 A16 2.05995 0.00029 0.00000 0.00200 0.00245 2.06240 A17 2.08740 0.00181 0.00000 -0.00606 -0.00649 2.08091 A18 2.12217 -0.00208 0.00000 0.00674 0.00649 2.12866 A19 1.93506 -0.00060 0.00000 -0.00606 -0.00598 1.92908 A20 1.86126 0.00023 0.00000 0.01016 0.01020 1.87146 A21 1.97891 0.00069 0.00000 -0.00008 -0.00028 1.97863 A22 1.86537 0.00003 0.00000 -0.00548 -0.00549 1.85987 A23 1.91850 -0.00015 0.00000 0.00052 0.00030 1.91881 A24 1.90011 -0.00024 0.00000 0.00099 0.00129 1.90140 A25 1.98727 -0.00057 0.00000 0.00240 0.00258 1.98985 A26 1.91648 0.00011 0.00000 -0.00018 -0.00022 1.91626 A27 1.88475 0.00032 0.00000 -0.00717 -0.00723 1.87752 A28 1.91790 0.00027 0.00000 -0.00027 -0.00063 1.91727 A29 1.90208 -0.00001 0.00000 -0.00044 -0.00018 1.90191 A30 1.84997 -0.00008 0.00000 0.00581 0.00584 1.85581 A31 1.72594 0.00186 0.00000 -0.04730 -0.04527 1.68068 A32 1.92031 -0.00082 0.00000 -0.02169 -0.02515 1.89516 A33 1.65388 -0.00084 0.00000 -0.04517 -0.04252 1.61136 A34 1.85166 0.00007 0.00000 0.01394 0.01331 1.86497 A35 2.07832 -0.00037 0.00000 0.03724 0.03376 2.11208 A36 2.16198 0.00031 0.00000 0.02307 0.01987 2.18185 A37 1.90606 -0.00081 0.00000 -0.00033 -0.00140 1.90466 A38 2.34256 0.00032 0.00000 0.00668 0.00710 2.34966 A39 2.03434 0.00048 0.00000 -0.00589 -0.00547 2.02887 A40 1.83875 -0.00030 0.00000 0.03142 0.02773 1.86648 A41 1.70929 0.00178 0.00000 0.04381 0.04585 1.75514 A42 1.48973 0.00000 0.00000 0.04274 0.04482 1.53455 A43 1.87994 0.00007 0.00000 -0.01223 -0.01294 1.86700 A44 2.21540 0.00032 0.00000 -0.00283 -0.00684 2.20856 A45 2.13481 -0.00089 0.00000 -0.02681 -0.03023 2.10458 A46 1.88290 0.00112 0.00000 0.00203 0.00001 1.88291 A47 1.90066 -0.00032 0.00000 0.00504 0.00447 1.90513 A48 2.37179 -0.00199 0.00000 -0.01389 -0.01362 2.35817 A49 2.01050 0.00232 0.00000 0.00888 0.00920 2.01970 D1 -2.90009 -0.00044 0.00000 -0.05064 -0.04989 -2.94998 D2 0.52279 0.00092 0.00000 0.03946 0.03950 0.56229 D3 -1.11302 -0.00092 0.00000 -0.03032 -0.02842 -1.14144 D4 0.07037 -0.00017 0.00000 -0.04055 -0.04053 0.02984 D5 -2.78994 0.00119 0.00000 0.04955 0.04886 -2.74108 D6 1.85744 -0.00065 0.00000 -0.02023 -0.01906 1.83838 D7 0.04096 -0.00013 0.00000 -0.04189 -0.04190 -0.00094 D8 3.00857 -0.00018 0.00000 -0.02427 -0.02504 2.98353 D9 -2.92853 -0.00065 0.00000 -0.04963 -0.04902 -2.97755 D10 0.03908 -0.00071 0.00000 -0.03201 -0.03216 0.00692 D11 -0.46290 -0.00075 0.00000 -0.02961 -0.02964 -0.49254 D12 -2.62166 -0.00078 0.00000 -0.03087 -0.03052 -2.65218 D13 1.65190 -0.00091 0.00000 -0.03373 -0.03335 1.61855 D14 2.94822 0.00057 0.00000 0.05727 0.05681 3.00503 D15 0.78946 0.00054 0.00000 0.05601 0.05593 0.84539 D16 -1.22016 0.00041 0.00000 0.05315 0.05310 -1.16706 D17 1.21292 0.00060 0.00000 0.01722 0.01617 1.22908 D18 -0.94584 0.00057 0.00000 0.01596 0.01529 -0.93056 D19 -2.95546 0.00044 0.00000 0.01311 0.01245 -2.94301 D20 0.95476 0.00018 0.00000 0.10932 0.11097 1.06573 D21 -0.98090 -0.00044 0.00000 0.09919 0.09985 -0.88106 D22 -3.11054 0.00048 0.00000 0.12178 0.12218 -2.98836 D23 3.08585 0.00000 0.00000 0.10646 0.10737 -3.08997 D24 1.15019 -0.00062 0.00000 0.09633 0.09625 1.24644 D25 -0.97945 0.00030 0.00000 0.11892 0.11858 -0.86087 D26 -1.15737 0.00010 0.00000 0.11252 0.11393 -1.04344 D27 -3.09304 -0.00052 0.00000 0.10238 0.10281 -2.99023 D28 1.06051 0.00040 0.00000 0.12497 0.12514 1.18565 D29 2.99389 0.00074 0.00000 -0.04435 -0.04512 2.94878 D30 0.02994 0.00038 0.00000 -0.06098 -0.06109 -0.03115 D31 -0.63714 -0.00029 0.00000 0.03042 0.03025 -0.60689 D32 2.68209 -0.00065 0.00000 0.01378 0.01427 2.69636 D33 1.18245 0.00013 0.00000 -0.03672 -0.03871 1.14374 D34 -1.78150 -0.00023 0.00000 -0.05336 -0.05469 -1.83619 D35 2.81338 0.00058 0.00000 -0.02346 -0.02387 2.78951 D36 -1.44534 0.00045 0.00000 -0.02733 -0.02773 -1.47307 D37 0.64558 0.00072 0.00000 -0.01935 -0.01940 0.62617 D38 -0.80743 -0.00026 0.00000 0.04945 0.04954 -0.75789 D39 1.21704 -0.00039 0.00000 0.04558 0.04567 1.26272 D40 -2.97522 -0.00012 0.00000 0.05357 0.05400 -2.92122 D41 0.99454 0.00004 0.00000 0.01233 0.01294 1.00748 D42 3.01901 -0.00009 0.00000 0.00845 0.00908 3.02809 D43 -1.17326 0.00018 0.00000 0.01644 0.01741 -1.15585 D44 0.88280 0.00011 0.00000 0.10822 0.10741 0.99021 D45 -1.05157 -0.00054 0.00000 0.12068 0.11890 -0.93267 D46 2.98489 -0.00011 0.00000 0.12723 0.12679 3.11169 D47 -1.22558 -0.00015 0.00000 0.10053 0.10051 -1.12507 D48 3.12324 -0.00081 0.00000 0.11300 0.11200 -3.04795 D49 0.87652 -0.00038 0.00000 0.11955 0.11989 0.99641 D50 2.98729 0.00030 0.00000 0.10463 0.10384 3.09112 D51 1.05291 -0.00036 0.00000 0.11709 0.11533 1.16824 D52 -1.19381 0.00007 0.00000 0.12364 0.12322 -1.07059 D53 -0.10655 0.00027 0.00000 0.02150 0.02152 -0.08503 D54 2.05144 0.00020 0.00000 0.02281 0.02263 2.07407 D55 -2.21167 0.00025 0.00000 0.02939 0.02919 -2.18248 D56 -2.28332 0.00065 0.00000 0.02914 0.02936 -2.25395 D57 -0.12533 0.00059 0.00000 0.03045 0.03047 -0.09486 D58 1.89475 0.00063 0.00000 0.03703 0.03703 1.93178 D59 1.96207 0.00083 0.00000 0.03488 0.03507 1.99714 D60 -2.16312 0.00077 0.00000 0.03619 0.03617 -2.12695 D61 -0.14305 0.00081 0.00000 0.04277 0.04273 -0.10032 D62 -2.04860 0.00127 0.00000 0.10868 0.11106 -1.93754 D63 1.06851 0.00084 0.00000 0.13367 0.13562 1.20412 D64 -0.05988 0.00112 0.00000 0.07114 0.07049 0.01060 D65 3.05722 0.00069 0.00000 0.09613 0.09505 -3.13092 D66 2.47966 0.00126 0.00000 0.18006 0.18101 2.66067 D67 -0.68642 0.00083 0.00000 0.20506 0.20557 -0.48085 D68 0.05449 -0.00040 0.00000 -0.13030 -0.13035 -0.07586 D69 1.86557 0.00149 0.00000 -0.07364 -0.07295 1.79262 D70 -1.61781 -0.00028 0.00000 -0.20948 -0.20839 -1.82620 D71 -1.79627 -0.00222 0.00000 -0.07409 -0.07502 -1.87129 D72 0.01480 -0.00033 0.00000 -0.01743 -0.01762 -0.00282 D73 2.81461 -0.00209 0.00000 -0.15327 -0.15306 2.66155 D74 1.98398 -0.00206 0.00000 -0.19566 -0.19714 1.78684 D75 -2.48813 -0.00017 0.00000 -0.13900 -0.13974 -2.62787 D76 0.31168 -0.00193 0.00000 -0.27484 -0.27518 0.03650 D77 0.08151 -0.00140 0.00000 -0.09693 -0.09573 -0.01422 D78 -3.04047 -0.00105 0.00000 -0.11714 -0.11541 3.12731 D79 1.93631 -0.00014 0.00000 0.00703 0.00426 1.94057 D80 -1.23083 0.00016 0.00000 0.00878 0.00687 -1.22396 D81 0.03435 -0.00052 0.00000 -0.04068 -0.04016 -0.00581 D82 -3.13279 -0.00021 0.00000 -0.03892 -0.03755 3.11285 D83 -2.78467 0.00087 0.00000 0.08200 0.08027 -2.70440 D84 0.33138 0.00117 0.00000 0.08375 0.08288 0.41426 D85 -0.07208 0.00116 0.00000 0.08565 0.08455 0.01247 D86 3.08916 0.00099 0.00000 0.08466 0.08286 -3.11116 Item Value Threshold Converged? Maximum Force 0.006011 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.432139 0.001800 NO RMS Displacement 0.080084 0.001200 NO Predicted change in Energy=-3.363199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951184 1.416519 -0.345508 2 6 0 3.251419 1.119978 0.043422 3 6 0 2.508019 3.738499 -0.083747 4 6 0 1.563859 2.764068 -0.413042 5 1 0 1.306243 0.614309 -0.736506 6 1 0 0.592220 3.022073 -0.860557 7 1 0 2.290822 4.796676 -0.302763 8 1 0 3.644651 0.095982 -0.064527 9 6 0 3.501132 3.452405 0.989374 10 1 0 4.387834 4.133382 0.896517 11 1 0 3.009524 3.697583 1.972896 12 6 0 3.962092 1.998847 1.015060 13 1 0 5.069308 1.946726 0.835648 14 1 0 3.788028 1.577721 2.044886 15 6 0 3.859738 3.395016 -1.680461 16 6 0 2.871808 3.602556 -2.778638 17 6 0 4.202800 2.028194 -1.692361 18 8 0 2.627369 2.373317 -3.417137 19 8 0 2.264129 4.567479 -3.214423 20 6 0 3.425535 1.394814 -2.792020 21 1 0 5.145304 1.591230 -1.354737 22 8 0 3.348676 0.269873 -3.260430 23 1 0 4.519280 4.204794 -1.355220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389177 0.000000 3 C 2.402119 2.724971 0.000000 4 C 1.403734 2.399843 1.396205 0.000000 5 H 1.101076 2.155852 3.410414 2.189168 0.000000 6 H 2.165609 3.392120 2.187918 1.100418 2.514467 7 H 3.397446 3.815848 1.102216 2.161512 4.318532 8 H 2.165779 1.102204 3.815788 3.401447 2.487643 9 C 2.886015 2.529307 1.489871 2.488695 3.981330 10 H 3.855027 3.331638 2.156515 3.400706 4.954477 11 H 3.420282 3.228842 2.117301 2.941784 4.443940 12 C 2.496798 1.490485 2.519543 2.894228 3.469649 13 H 3.376233 2.148455 3.258212 3.809914 4.290415 14 H 3.018935 2.122106 3.292183 3.520760 3.850138 15 C 3.055999 2.918497 2.120052 2.697315 3.891493 16 C 3.398003 3.777740 2.722730 2.830166 3.943465 17 C 2.694055 2.177826 2.895698 3.023603 3.361959 18 O 3.287490 3.733064 3.604088 3.210658 3.467746 19 O 4.272840 4.844952 3.247741 3.404469 4.762895 20 C 2.856501 2.854047 3.697220 3.316659 3.053805 21 H 3.354321 2.400777 3.630628 3.884467 4.009361 22 O 3.429949 3.412855 4.778011 4.184997 3.265021 23 H 3.922895 3.616595 2.424715 3.420219 4.857776 6 7 8 9 10 6 H 0.000000 7 H 2.519047 0.000000 8 H 4.302674 4.897564 0.000000 9 C 3.474075 2.222956 3.520920 0.000000 10 H 4.327702 2.505133 4.216222 1.121870 0.000000 11 H 3.785251 2.627386 4.186407 1.126545 1.802290 12 C 3.990108 3.515344 2.210695 1.525114 2.179804 13 H 4.906913 4.139828 2.503042 2.179421 2.291195 14 H 4.554222 4.256143 2.581808 2.170450 2.865296 15 C 3.389396 2.514796 3.679828 2.694423 2.732195 16 C 3.035213 2.809524 4.501083 3.823155 4.010845 17 C 3.836141 3.640210 2.587435 3.116475 3.341907 18 O 3.331488 3.960461 4.178650 4.620090 4.980429 19 O 3.274789 2.920789 5.641098 4.521668 4.647408 20 C 3.795549 4.365390 3.028894 4.305616 4.693727 21 H 4.798135 4.419231 2.480397 3.414986 3.479144 22 O 4.575155 5.509881 3.214287 5.311552 5.769468 23 H 4.131019 2.534563 4.394679 2.664551 2.256700 11 12 13 14 15 11 H 0.000000 12 C 2.170377 0.000000 13 H 2.932838 1.122868 0.000000 14 H 2.259439 1.126138 1.800028 0.000000 15 C 3.763167 3.037367 3.145061 4.145590 0.000000 16 C 4.754479 4.260604 4.542449 5.310914 1.491667 17 C 4.200579 2.718258 2.673631 3.787080 1.409267 18 O 5.563467 4.643929 4.922522 5.640372 2.361915 19 O 5.312308 5.231585 5.580363 6.238690 2.504731 20 C 5.308505 3.891864 4.020768 4.853918 2.329142 21 H 4.480114 2.679941 2.220347 3.660577 2.238844 22 O 6.265135 4.652467 4.748712 5.481777 3.538927 23 H 3.689577 3.285557 3.193948 4.358550 1.093854 16 17 18 19 20 16 C 0.000000 17 C 2.330269 0.000000 18 O 1.406577 2.361344 0.000000 19 O 1.220762 3.538798 2.233245 0.000000 20 C 2.276163 1.488140 1.409010 3.404863 0.000000 21 H 3.352866 1.092356 3.347410 4.540668 2.249881 22 O 3.400927 2.506005 2.229197 4.432581 1.220987 23 H 2.258976 2.225177 3.344419 2.945146 3.340158 21 22 23 21 H 0.000000 22 O 2.933517 0.000000 23 H 2.687495 4.525897 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 6 0 -0.835581 0.772038 1.409067 2 6 0 -1.333451 1.380866 0.263962 3 6 0 -1.227887 -1.341100 0.336256 4 6 0 -0.778735 -0.629928 1.450655 5 1 0 -0.358826 1.388501 2.186914 6 1 0 -0.251841 -1.121885 2.282088 7 1 0 -1.026180 -2.422587 0.268591 8 1 0 -1.227378 2.468621 0.121163 9 6 0 -2.378327 -0.809941 -0.447371 10 1 0 -2.391955 -1.255084 -1.477057 11 1 0 -3.319657 -1.157013 0.065019 12 6 0 -2.396739 0.712334 -0.538553 13 1 0 -2.319520 1.030957 -1.612495 14 1 0 -3.390761 1.089345 -0.167111 15 6 0 0.246901 -0.695540 -1.043192 16 6 0 1.424496 -1.149526 -0.248059 17 6 0 0.273879 0.713468 -1.045235 18 8 0 2.124946 -0.023945 0.221937 19 8 0 1.881475 -2.238135 0.062360 20 6 0 1.462301 1.126321 -0.250396 21 1 0 -0.134788 1.370684 -1.816143 22 8 0 1.974305 2.193455 0.049413 23 1 0 -0.166044 -1.316490 -1.843452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576198 0.8748200 0.6607071 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 469.8948507784 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 0.025683 0.001032 -0.004888 Ang= 3.00 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) = -0.507944769956E-01 A.U. after 16 cycles NFock= 15 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 6 -0.004717282 0.006717838 -0.000321924 2 6 0.005218289 0.003692347 -0.000514010 3 6 0.000061043 -0.001685181 -0.001959883 4 6 0.000385322 -0.011321673 0.000941193 5 1 -0.001773920 0.001991314 -0.000407705 6 1 0.000854060 0.001919308 -0.000141041 7 1 0.000381532 0.000785294 0.001406936 8 1 -0.000112071 0.000108645 -0.000093197 9 6 -0.000163611 -0.001445892 0.001724220 10 1 -0.000164132 -0.000048730 -0.000340409 11 1 0.000417678 0.000106636 0.000091878 12 6 0.000629812 0.000342253 0.001474721 13 1 0.000037400 0.000114850 0.000214247 14 1 -0.000160406 0.000133279 -0.000036486 15 6 -0.001399080 0.000767182 -0.001981524 16 6 0.001296740 0.001720008 -0.000694520 17 6 -0.000957013 -0.003697810 0.001232453 18 8 -0.000054061 0.000268960 0.000072656 19 8 0.000008620 0.000603472 -0.000141049 20 6 0.000970131 -0.001692296 -0.001499344 21 1 0.000417640 0.000374540 -0.000599324 22 8 0.000367842 -0.000329372 0.001086140 23 1 -0.001544532 0.000575030 0.000485971 ------------------------------------------------------------------- Cartesian Forces: Max 0.011321673 RMS 0.002107591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008750765 RMS 0.001067522 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 31 32 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 --- -0.08580 0.00016 0.00302 0.00635 0.00721 Eigenvalues --- 0.00894 0.01221 0.01568 0.01750 0.01873 Eigenvalues --- 0.02549 0.02633 0.03177 0.03345 0.03440 Eigenvalues --- 0.03612 0.03645 0.03712 0.03805 0.04008 Eigenvalues --- 0.04202 0.04448 0.04577 0.04900 0.06108 Eigenvalues --- 0.06304 0.06872 0.07165 0.07266 0.07443 Eigenvalues --- 0.09036 0.09625 0.10395 0.10579 0.12295 Eigenvalues --- 0.13134 0.13615 0.15820 0.17669 0.19636 Eigenvalues --- 0.27269 0.28443 0.30258 0.31573 0.31917 Eigenvalues --- 0.32100 0.32251 0.32348 0.32480 0.32954 Eigenvalues --- 0.33928 0.35121 0.36591 0.37257 0.39055 Eigenvalues --- 0.41072 0.42617 0.47320 0.48313 0.53003 Eigenvalues --- 0.56180 1.29171 1.37174 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.56909 0.47883 -0.27064 -0.17790 -0.15990 D83 R7 D73 D66 D70 1 -0.14775 -0.13689 0.13308 0.12539 0.12410 RFO step: Lambda0=6.912935330D-05 Lambda=-1.33479293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03172000 RMS(Int)= 0.00046647 Iteration 2 RMS(Cart)= 0.00051119 RMS(Int)= 0.00022611 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62516 0.00499 0.00000 0.00723 0.00718 2.63235 R2 2.65267 -0.00875 0.00000 -0.01141 -0.01132 2.64136 R3 2.08073 -0.00027 0.00000 -0.00087 -0.00087 2.07986 R4 2.08286 -0.00013 0.00000 0.00037 0.00037 2.08323 R5 2.81661 0.00035 0.00000 0.00106 0.00119 2.81780 R6 4.11549 -0.00077 0.00000 -0.02903 -0.02894 4.08655 R7 2.63844 0.00038 0.00000 -0.00419 -0.00406 2.63439 R8 2.08289 0.00040 0.00000 0.00055 0.00055 2.08343 R9 2.81545 0.00085 0.00000 0.00149 0.00131 2.81675 R10 4.00632 0.00092 0.00000 0.07267 0.07258 4.07890 R11 2.07949 -0.00025 0.00000 0.00051 0.00051 2.08000 R12 2.12003 -0.00013 0.00000 0.00047 0.00047 2.12050 R13 2.12886 -0.00008 0.00000 -0.00053 -0.00053 2.12834 R14 2.88205 -0.00226 0.00000 -0.00500 -0.00507 2.87698 R15 2.12191 0.00000 0.00000 -0.00053 -0.00053 2.12138 R16 2.12809 -0.00006 0.00000 -0.00040 -0.00040 2.12769 R17 2.81884 -0.00022 0.00000 -0.00481 -0.00484 2.81401 R18 2.66313 0.00193 0.00000 -0.00247 -0.00249 2.66064 R19 2.06709 -0.00036 0.00000 -0.00170 -0.00170 2.06539 R20 2.65805 0.00114 0.00000 0.00365 0.00361 2.66166 R21 2.30691 0.00052 0.00000 -0.00009 -0.00009 2.30681 R22 2.81218 -0.00015 0.00000 0.00297 0.00301 2.81519 R23 2.06425 0.00003 0.00000 0.00094 0.00094 2.06519 R24 2.66264 0.00120 0.00000 -0.00044 -0.00043 2.66221 R25 2.30733 -0.00014 0.00000 -0.00059 -0.00059 2.30674 A1 2.06763 -0.00033 0.00000 -0.00441 -0.00455 2.06308 A2 2.08533 0.00289 0.00000 0.02243 0.02245 2.10778 A3 2.11847 -0.00254 0.00000 -0.01905 -0.01896 2.09951 A4 2.09998 0.00034 0.00000 -0.00418 -0.00412 2.09585 A5 2.09777 0.00003 0.00000 -0.00166 -0.00203 2.09575 A6 1.66766 0.00007 0.00000 0.01612 0.01605 1.68372 A7 2.02812 -0.00057 0.00000 -0.00367 -0.00376 2.02436 A8 1.72493 -0.00104 0.00000 -0.00952 -0.00944 1.71549 A9 1.63622 0.00153 0.00000 0.01979 0.01979 1.65601 A10 2.08278 0.00034 0.00000 0.01098 0.01097 2.09375 A11 2.07901 0.00021 0.00000 0.00812 0.00808 2.08709 A12 1.71172 0.00017 0.00000 -0.01715 -0.01720 1.69452 A13 2.04747 -0.00088 0.00000 -0.01597 -0.01592 2.03155 A14 1.70271 -0.00023 0.00000 0.00519 0.00538 1.70808 A15 1.65727 0.00086 0.00000 0.00416 0.00414 1.66141 A16 2.06240 0.00087 0.00000 -0.00055 -0.00052 2.06189 A17 2.08091 0.00165 0.00000 0.01957 0.01948 2.10039 A18 2.12866 -0.00253 0.00000 -0.02019 -0.02018 2.10849 A19 1.92908 -0.00005 0.00000 -0.00441 -0.00434 1.92474 A20 1.87146 0.00013 0.00000 0.00169 0.00184 1.87330 A21 1.97863 -0.00012 0.00000 0.00173 0.00136 1.97998 A22 1.85987 -0.00005 0.00000 -0.00156 -0.00162 1.85825 A23 1.91881 0.00012 0.00000 0.00041 0.00058 1.91938 A24 1.90140 -0.00002 0.00000 0.00208 0.00213 1.90353 A25 1.98985 -0.00110 0.00000 -0.00679 -0.00682 1.98303 A26 1.91626 0.00030 0.00000 0.00228 0.00234 1.91860 A27 1.87752 0.00054 0.00000 0.00064 0.00059 1.87811 A28 1.91727 0.00049 0.00000 0.00160 0.00155 1.91882 A29 1.90191 -0.00003 0.00000 0.00113 0.00120 1.90310 A30 1.85581 -0.00016 0.00000 0.00168 0.00167 1.85748 A31 1.68068 0.00146 0.00000 0.04841 0.04840 1.72908 A32 1.89516 -0.00083 0.00000 -0.01278 -0.01321 1.88195 A33 1.61136 -0.00052 0.00000 -0.05902 -0.05837 1.55300 A34 1.86497 0.00023 0.00000 0.00302 0.00314 1.86811 A35 2.11208 -0.00080 0.00000 -0.00869 -0.00823 2.10384 A36 2.18185 0.00054 0.00000 0.02183 0.02070 2.20255 A37 1.90466 -0.00057 0.00000 -0.00169 -0.00174 1.90292 A38 2.34966 -0.00002 0.00000 0.00211 0.00213 2.35178 A39 2.02887 0.00059 0.00000 -0.00042 -0.00041 2.02846 A40 1.86648 -0.00095 0.00000 0.00685 0.00659 1.87308 A41 1.75514 0.00116 0.00000 0.00479 0.00502 1.76016 A42 1.53455 0.00003 0.00000 0.00598 0.00589 1.54044 A43 1.86700 0.00021 0.00000 -0.00036 -0.00049 1.86652 A44 2.20856 0.00029 0.00000 -0.00270 -0.00265 2.20591 A45 2.10458 -0.00060 0.00000 -0.00567 -0.00570 2.09887 A46 1.88291 0.00073 0.00000 0.00101 0.00100 1.88390 A47 1.90513 -0.00060 0.00000 -0.00194 -0.00188 1.90325 A48 2.35817 -0.00094 0.00000 -0.00563 -0.00566 2.35250 A49 2.01970 0.00154 0.00000 0.00768 0.00765 2.02734 D1 -2.94998 -0.00007 0.00000 -0.00664 -0.00661 -2.95659 D2 0.56229 0.00067 0.00000 0.02370 0.02369 0.58598 D3 -1.14144 -0.00117 0.00000 -0.00884 -0.00879 -1.15023 D4 0.02984 -0.00019 0.00000 -0.01554 -0.01565 0.01418 D5 -2.74108 0.00055 0.00000 0.01480 0.01465 -2.72642 D6 1.83838 -0.00129 0.00000 -0.01774 -0.01783 1.82055 D7 -0.00094 0.00004 0.00000 -0.00630 -0.00634 -0.00728 D8 2.98353 -0.00017 0.00000 -0.01632 -0.01653 2.96699 D9 -2.97755 -0.00036 0.00000 -0.00127 -0.00135 -2.97890 D10 0.00692 -0.00058 0.00000 -0.01128 -0.01154 -0.00462 D11 -0.49254 -0.00020 0.00000 -0.04065 -0.04068 -0.53323 D12 -2.65218 -0.00028 0.00000 -0.03957 -0.03956 -2.69174 D13 1.61855 -0.00055 0.00000 -0.04309 -0.04308 1.57547 D14 3.00503 0.00033 0.00000 -0.01139 -0.01148 2.99356 D15 0.84539 0.00025 0.00000 -0.01031 -0.01035 0.83504 D16 -1.16706 -0.00002 0.00000 -0.01383 -0.01387 -1.18093 D17 1.22908 0.00081 0.00000 -0.01025 -0.01036 1.21872 D18 -0.93056 0.00073 0.00000 -0.00917 -0.00924 -0.93979 D19 -2.94301 0.00046 0.00000 -0.01269 -0.01276 -2.95577 D20 1.06573 -0.00043 0.00000 -0.03018 -0.03026 1.03546 D21 -0.88106 -0.00082 0.00000 -0.03390 -0.03392 -0.91498 D22 -2.98836 -0.00030 0.00000 -0.02961 -0.02965 -3.01801 D23 -3.08997 -0.00028 0.00000 -0.03258 -0.03269 -3.12265 D24 1.24644 -0.00067 0.00000 -0.03630 -0.03634 1.21009 D25 -0.86087 -0.00015 0.00000 -0.03202 -0.03207 -0.89294 D26 -1.04344 -0.00071 0.00000 -0.03367 -0.03395 -1.07740 D27 -2.99023 -0.00110 0.00000 -0.03740 -0.03761 -3.02784 D28 1.18565 -0.00057 0.00000 -0.03311 -0.03334 1.15231 D29 2.94878 0.00055 0.00000 0.00386 0.00366 2.95243 D30 -0.03115 0.00036 0.00000 0.01033 0.01012 -0.02103 D31 -0.60689 -0.00053 0.00000 0.00843 0.00840 -0.59850 D32 2.69636 -0.00072 0.00000 0.01490 0.01486 2.71122 D33 1.14374 0.00063 0.00000 0.00514 0.00492 1.14866 D34 -1.83619 0.00043 0.00000 0.01161 0.01138 -1.82481 D35 2.78951 0.00049 0.00000 -0.02765 -0.02775 2.76176 D36 -1.47307 0.00048 0.00000 -0.03087 -0.03091 -1.50398 D37 0.62617 0.00047 0.00000 -0.02607 -0.02616 0.60002 D38 -0.75789 -0.00029 0.00000 -0.01699 -0.01710 -0.77499 D39 1.26272 -0.00030 0.00000 -0.02021 -0.02026 1.24246 D40 -2.92122 -0.00032 0.00000 -0.01541 -0.01551 -2.93673 D41 1.00748 -0.00025 0.00000 -0.01184 -0.01182 0.99566 D42 3.02809 -0.00026 0.00000 -0.01506 -0.01499 3.01310 D43 -1.15585 -0.00028 0.00000 -0.01025 -0.01023 -1.16608 D44 0.99021 0.00029 0.00000 -0.02161 -0.02140 0.96881 D45 -0.93267 -0.00034 0.00000 -0.04110 -0.04076 -0.97343 D46 3.11169 -0.00043 0.00000 -0.03394 -0.03476 3.07692 D47 -1.12507 -0.00004 0.00000 -0.03016 -0.02993 -1.15500 D48 -3.04795 -0.00068 0.00000 -0.04965 -0.04929 -3.09723 D49 0.99641 -0.00077 0.00000 -0.04248 -0.04329 0.95312 D50 3.09112 0.00073 0.00000 -0.01553 -0.01539 3.07574 D51 1.16824 0.00009 0.00000 -0.03502 -0.03474 1.13350 D52 -1.07059 0.00000 0.00000 -0.02785 -0.02875 -1.09933 D53 -0.08503 0.00015 0.00000 0.04097 0.04089 -0.04413 D54 2.07407 0.00012 0.00000 0.04025 0.04019 2.11426 D55 -2.18248 0.00020 0.00000 0.04380 0.04375 -2.13873 D56 -2.25395 0.00022 0.00000 0.04518 0.04516 -2.20879 D57 -0.09486 0.00019 0.00000 0.04446 0.04446 -0.05040 D58 1.93178 0.00026 0.00000 0.04801 0.04802 1.97980 D59 1.99714 0.00022 0.00000 0.04563 0.04556 2.04269 D60 -2.12695 0.00019 0.00000 0.04491 0.04486 -2.08210 D61 -0.10032 0.00027 0.00000 0.04846 0.04842 -0.05190 D62 -1.93754 0.00055 0.00000 -0.00502 -0.00511 -1.94265 D63 1.20412 0.00030 0.00000 0.00242 0.00248 1.20660 D64 0.01060 0.00026 0.00000 -0.00010 -0.00003 0.01057 D65 -3.13092 0.00001 0.00000 0.00733 0.00755 -3.12336 D66 2.66067 0.00041 0.00000 0.03632 0.03576 2.69643 D67 -0.48085 0.00016 0.00000 0.04376 0.04334 -0.43751 D68 -0.07586 0.00005 0.00000 0.04076 0.04040 -0.03546 D69 1.79262 0.00105 0.00000 0.04882 0.04859 1.84121 D70 -1.82620 0.00066 0.00000 0.02852 0.02847 -1.79774 D71 -1.87129 -0.00136 0.00000 -0.00995 -0.01013 -1.88142 D72 -0.00282 -0.00037 0.00000 -0.00189 -0.00194 -0.00476 D73 2.66155 -0.00076 0.00000 -0.02219 -0.02207 2.63948 D74 1.78684 -0.00104 0.00000 -0.03694 -0.03769 1.74915 D75 -2.62787 -0.00004 0.00000 -0.02888 -0.02950 -2.65737 D76 0.03650 -0.00043 0.00000 -0.04917 -0.04963 -0.01313 D77 -0.01422 -0.00004 0.00000 0.00215 0.00210 -0.01213 D78 3.12731 0.00016 0.00000 -0.00375 -0.00391 3.12340 D79 1.94057 -0.00015 0.00000 0.01258 0.01238 1.95295 D80 -1.22396 -0.00015 0.00000 0.01992 0.01983 -1.20413 D81 -0.00581 0.00036 0.00000 0.00328 0.00329 -0.00252 D82 3.11285 0.00036 0.00000 0.01062 0.01073 3.12358 D83 -2.70440 0.00045 0.00000 0.02126 0.02105 -2.68335 D84 0.41426 0.00045 0.00000 0.02860 0.02850 0.44276 D85 0.01247 -0.00020 0.00000 -0.00334 -0.00331 0.00916 D86 -3.11116 -0.00016 0.00000 -0.00892 -0.00903 -3.12019 Item Value Threshold Converged? Maximum Force 0.008751 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.140247 0.001800 NO RMS Displacement 0.031713 0.001200 NO Predicted change in Energy=-6.875170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942084 1.430244 -0.341104 2 6 0 3.252621 1.133800 0.026322 3 6 0 2.500654 3.740103 -0.045376 4 6 0 1.555233 2.772745 -0.382705 5 1 0 1.279891 0.648916 -0.744069 6 1 0 0.587759 3.059264 -0.822492 7 1 0 2.290951 4.805388 -0.236977 8 1 0 3.643051 0.110267 -0.097091 9 6 0 3.514647 3.442907 1.005942 10 1 0 4.405332 4.115224 0.888357 11 1 0 3.051412 3.697587 2.000441 12 6 0 3.960509 1.987331 1.023222 13 1 0 5.069629 1.924719 0.861554 14 1 0 3.762583 1.554642 2.043670 15 6 0 3.835766 3.398415 -1.706605 16 6 0 2.870439 3.582861 -2.825338 17 6 0 4.198809 2.038122 -1.695123 18 8 0 2.656673 2.342101 -3.456731 19 8 0 2.263736 4.535440 -3.288639 20 6 0 3.452011 1.380096 -2.803544 21 1 0 5.148896 1.623540 -1.349029 22 8 0 3.398470 0.245030 -3.249419 23 1 0 4.449823 4.233300 -1.359540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392979 0.000000 3 C 2.394766 2.713561 0.000000 4 C 1.397745 2.394697 1.394057 0.000000 5 H 1.100616 2.172621 3.396156 2.171876 0.000000 6 H 2.172472 3.395496 2.174079 1.100687 2.508978 7 H 3.394723 3.804563 1.102505 2.166600 4.307626 8 H 2.166835 1.102400 3.805714 3.395489 2.508635 9 C 2.887611 2.521961 1.490563 2.493343 3.982845 10 H 3.845554 3.310701 2.154152 3.397192 4.944541 11 H 3.443005 3.242011 2.119083 2.961971 4.468223 12 C 2.499154 1.491117 2.518986 2.894626 3.478561 13 H 3.387098 2.150508 3.273801 3.823390 4.309039 14 H 3.002805 2.122937 3.276098 3.499066 3.841301 15 C 3.053575 2.910597 2.158461 2.710167 3.875399 16 C 3.415702 3.778351 2.808852 2.890071 3.933136 17 C 2.701054 2.162509 2.915842 3.041481 3.369641 18 O 3.324042 3.734543 3.689999 3.293670 3.481514 19 O 4.293444 4.851599 3.347752 3.471818 4.748458 20 C 2.888945 2.847553 3.752626 3.376047 3.081260 21 H 3.367035 2.393177 3.632153 3.894723 4.035476 22 O 3.461804 3.397302 4.825712 4.243220 3.305794 23 H 3.896548 3.600112 2.401984 3.386159 4.824425 6 7 8 9 10 6 H 0.000000 7 H 2.508513 0.000000 8 H 4.307853 4.887934 0.000000 9 C 3.472323 2.213286 3.512785 0.000000 10 H 4.314617 2.492651 4.194266 1.122121 0.000000 11 H 3.800789 2.609898 4.197445 1.126267 1.801180 12 C 3.991384 3.509554 2.208902 1.522430 2.178069 13 H 4.920403 4.150431 2.499272 2.178006 2.289175 14 H 4.534124 4.234903 2.585220 2.168846 2.881744 15 C 3.383228 2.554571 3.666005 2.731850 2.751736 16 C 3.081587 2.920614 4.483210 3.887582 4.053497 17 C 3.852779 3.663860 2.564995 3.120457 3.321352 18 O 3.425485 4.070424 4.152253 4.675825 5.008150 19 O 3.327142 3.063699 5.627667 4.604544 4.712782 20 C 3.866279 4.434856 2.995638 4.332585 4.692534 21 H 4.810667 4.419125 2.474856 3.395107 3.430347 22 O 4.659397 5.576582 3.164672 5.324285 5.754421 23 H 4.072139 2.499632 4.386805 2.663603 2.251436 11 12 13 14 15 11 H 0.000000 12 C 2.169421 0.000000 13 H 2.917760 1.122588 0.000000 14 H 2.258283 1.125925 1.800756 0.000000 15 C 3.800908 3.075495 3.207747 4.179642 0.000000 16 C 4.830534 4.306435 4.602070 5.349470 1.489107 17 C 4.210408 2.729243 2.703292 3.795078 1.407952 18 O 5.636834 4.679298 4.964288 5.665469 2.359873 19 O 5.412652 5.288104 5.649159 6.290088 2.503385 20 C 5.348786 3.907869 4.043049 4.860288 2.328981 21 H 4.463190 2.678093 2.232413 3.665653 2.236594 22 O 6.292982 4.648329 4.744916 5.464838 3.537703 23 H 3.678589 3.310794 3.262969 4.385127 1.092956 16 17 18 19 20 16 C 0.000000 17 C 2.329844 0.000000 18 O 1.408489 2.360900 0.000000 19 O 1.220713 3.538417 2.234589 0.000000 20 C 2.278349 1.489732 1.408783 3.406392 0.000000 21 H 3.348104 1.092852 3.342142 4.534909 2.248176 22 O 3.405845 2.504308 2.234043 4.438105 1.220675 23 H 2.250797 2.234822 3.345180 2.931157 3.349857 21 22 23 21 H 0.000000 22 O 2.928440 0.000000 23 H 2.701789 4.536880 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 6 0 -0.854994 0.734804 1.421731 2 6 0 -1.317960 1.365023 0.268962 3 6 0 -1.285211 -1.347848 0.320650 4 6 0 -0.833515 -0.662540 1.447468 5 1 0 -0.368602 1.312368 2.222479 6 1 0 -0.326525 -1.195880 2.266016 7 1 0 -1.118299 -2.434128 0.233167 8 1 0 -1.187765 2.452489 0.143454 9 6 0 -2.404610 -0.782338 -0.484906 10 1 0 -2.387338 -1.204070 -1.524618 11 1 0 -3.366434 -1.131781 -0.014520 12 6 0 -2.402378 0.739065 -0.540756 13 1 0 -2.330839 1.082925 -1.606986 14 1 0 -3.385398 1.122483 -0.147855 15 6 0 0.271694 -0.700293 -1.026818 16 6 0 1.458561 -1.145419 -0.245377 17 6 0 0.282871 0.707614 -1.027804 18 8 0 2.153071 -0.012077 0.220493 19 8 0 1.933286 -2.229563 0.053635 20 6 0 1.473994 1.132873 -0.240605 21 1 0 -0.124419 1.358677 -1.805337 22 8 0 1.966396 2.208412 0.060730 23 1 0 -0.157117 -1.342908 -1.799940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586535 0.8583426 0.6511150 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 468.6683288921 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005175 0.003363 -0.000086 Ang= -0.71 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) = -0.514565031550E-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 6 -0.000520243 0.000998673 -0.000193417 2 6 0.000378938 0.000160374 0.000310328 3 6 -0.000323544 -0.000061303 -0.000037586 4 6 0.000382145 -0.000634667 0.000094411 5 1 0.000047258 -0.000043068 0.000029179 6 1 0.000161181 0.000007996 0.000002821 7 1 0.000028245 -0.000080143 0.000102534 8 1 -0.000181790 -0.000012234 -0.000296952 9 6 -0.000078993 0.000135380 -0.000172953 10 1 -0.000019744 0.000029965 -0.000239975 11 1 0.000084691 0.000108864 0.000033535 12 6 0.000185478 -0.000344615 -0.000233082 13 1 0.000052613 -0.000006792 0.000081144 14 1 -0.000097687 -0.000131882 -0.000053113 15 6 -0.000594934 0.000994324 0.000284586 16 6 -0.000173413 0.000440554 -0.000059836 17 6 0.000009716 -0.001248135 0.000379467 18 8 -0.000044633 -0.000131459 -0.000112157 19 8 0.000094804 -0.000034659 0.000046822 20 6 0.000295408 -0.000461948 -0.000325762 21 1 0.000244511 0.000276114 0.000055460 22 8 -0.000022640 0.000142822 0.000298561 23 1 0.000092633 -0.000104159 0.000005985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248135 RMS 0.000315351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808608 RMS 0.000134591 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 18 31 32 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 --- -0.08630 -0.00033 0.00247 0.00650 0.00720 Eigenvalues --- 0.00827 0.01228 0.01595 0.01745 0.01870 Eigenvalues --- 0.02583 0.02628 0.03226 0.03351 0.03438 Eigenvalues --- 0.03589 0.03645 0.03718 0.03800 0.04016 Eigenvalues --- 0.04211 0.04464 0.04567 0.04907 0.06118 Eigenvalues --- 0.06360 0.06879 0.07171 0.07268 0.07460 Eigenvalues --- 0.09054 0.09649 0.10490 0.10536 0.12305 Eigenvalues --- 0.13149 0.13640 0.15844 0.17703 0.19596 Eigenvalues --- 0.27320 0.28465 0.30283 0.31578 0.31919 Eigenvalues --- 0.32104 0.32251 0.32349 0.32486 0.32961 Eigenvalues --- 0.33942 0.35161 0.36601 0.37271 0.39097 Eigenvalues --- 0.41092 0.42730 0.47303 0.48328 0.53176 Eigenvalues --- 0.56241 1.29172 1.37174 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.55764 0.49047 -0.26853 -0.18173 -0.16107 D83 D73 R7 D70 A42 1 -0.15164 0.14125 -0.13608 0.12882 -0.12427 RFO step: Lambda0=5.101185956D-06 Lambda=-5.21440602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10019638 RMS(Int)= 0.00405563 Iteration 2 RMS(Cart)= 0.00556040 RMS(Int)= 0.00117621 Iteration 3 RMS(Cart)= 0.00001308 RMS(Int)= 0.00117618 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00033 0.00000 -0.00453 -0.00389 2.62846 R2 2.64136 -0.00062 0.00000 0.01145 0.01271 2.65407 R3 2.07986 -0.00001 0.00000 0.00085 0.00085 2.08071 R4 2.08323 -0.00002 0.00000 0.00039 0.00039 2.08363 R5 2.81780 -0.00028 0.00000 -0.00567 -0.00587 2.81193 R6 4.08655 -0.00040 0.00000 -0.01152 -0.01162 4.07493 R7 2.63439 -0.00019 0.00000 0.00049 0.00106 2.63544 R8 2.08343 -0.00010 0.00000 -0.00375 -0.00375 2.07968 R9 2.81675 -0.00018 0.00000 -0.00557 -0.00576 2.81100 R10 4.07890 -0.00026 0.00000 0.04281 0.04248 4.12138 R11 2.08000 -0.00014 0.00000 -0.00034 -0.00034 2.07966 R12 2.12050 0.00003 0.00000 0.00198 0.00198 2.12248 R13 2.12834 0.00002 0.00000 -0.00083 -0.00083 2.12750 R14 2.87698 0.00028 0.00000 0.00432 0.00377 2.88074 R15 2.12138 0.00004 0.00000 -0.00129 -0.00129 2.12009 R16 2.12769 0.00002 0.00000 0.00117 0.00117 2.12887 R17 2.81401 0.00010 0.00000 0.00309 0.00314 2.81714 R18 2.66064 0.00081 0.00000 0.00851 0.00724 2.66788 R19 2.06539 -0.00003 0.00000 -0.00198 -0.00198 2.06341 R20 2.66166 0.00039 0.00000 0.00201 0.00253 2.66419 R21 2.30681 -0.00009 0.00000 -0.00036 -0.00036 2.30646 R22 2.81519 -0.00004 0.00000 -0.00378 -0.00412 2.81107 R23 2.06519 0.00013 0.00000 0.00080 0.00080 2.06599 R24 2.66221 0.00025 0.00000 0.00010 0.00038 2.66259 R25 2.30674 -0.00024 0.00000 -0.00033 -0.00033 2.30641 A1 2.06308 0.00004 0.00000 0.00392 0.00280 2.06588 A2 2.10778 -0.00009 0.00000 -0.00801 -0.00741 2.10037 A3 2.09951 0.00005 0.00000 0.00389 0.00431 2.10382 A4 2.09585 0.00000 0.00000 -0.00871 -0.00862 2.08723 A5 2.09575 -0.00002 0.00000 -0.01859 -0.01898 2.07677 A6 1.68372 0.00008 0.00000 0.03219 0.03095 1.71467 A7 2.02436 0.00005 0.00000 0.01733 0.01753 2.04188 A8 1.71549 -0.00012 0.00000 0.00542 0.00707 1.72256 A9 1.65601 -0.00005 0.00000 -0.01303 -0.01379 1.64223 A10 2.09375 0.00004 0.00000 0.00173 0.00219 2.09594 A11 2.08709 0.00000 0.00000 0.01213 0.01104 2.09813 A12 1.69452 0.00008 0.00000 -0.02326 -0.02410 1.67042 A13 2.03155 -0.00002 0.00000 -0.00177 -0.00154 2.03000 A14 1.70808 -0.00001 0.00000 0.00717 0.00876 1.71685 A15 1.66141 -0.00014 0.00000 -0.01386 -0.01477 1.64664 A16 2.06189 0.00016 0.00000 0.00361 0.00240 2.06429 A17 2.10039 -0.00003 0.00000 0.00854 0.00907 2.10946 A18 2.10849 -0.00013 0.00000 -0.01262 -0.01202 2.09646 A19 1.92474 -0.00010 0.00000 -0.01054 -0.00925 1.91549 A20 1.87330 -0.00002 0.00000 0.00845 0.00905 1.88235 A21 1.97998 0.00003 0.00000 0.01129 0.00819 1.98817 A22 1.85825 0.00002 0.00000 -0.00159 -0.00204 1.85621 A23 1.91938 0.00010 0.00000 -0.00490 -0.00474 1.91464 A24 1.90353 -0.00003 0.00000 -0.00309 -0.00149 1.90204 A25 1.98303 -0.00010 0.00000 0.00248 -0.00096 1.98207 A26 1.91860 0.00001 0.00000 0.00626 0.00710 1.92570 A27 1.87811 -0.00003 0.00000 -0.01028 -0.00903 1.86908 A28 1.91882 0.00010 0.00000 -0.00119 -0.00047 1.91835 A29 1.90310 0.00003 0.00000 -0.00182 -0.00054 1.90256 A30 1.85748 -0.00002 0.00000 0.00444 0.00394 1.86142 A31 1.72908 0.00007 0.00000 0.03571 0.03796 1.76704 A32 1.88195 -0.00006 0.00000 -0.02140 -0.02604 1.85591 A33 1.55300 0.00004 0.00000 -0.00267 -0.00128 1.55172 A34 1.86811 -0.00003 0.00000 -0.00698 -0.00701 1.86110 A35 2.10384 0.00005 0.00000 0.00991 0.00948 2.11332 A36 2.20255 -0.00004 0.00000 -0.00642 -0.00567 2.19688 A37 1.90292 -0.00011 0.00000 0.00330 0.00253 1.90545 A38 2.35178 0.00000 0.00000 -0.00077 -0.00045 2.35133 A39 2.02846 0.00011 0.00000 -0.00262 -0.00226 2.02620 A40 1.87308 -0.00012 0.00000 0.02785 0.02280 1.89588 A41 1.76016 0.00002 0.00000 -0.08552 -0.08283 1.67733 A42 1.54044 0.00010 0.00000 0.03632 0.03815 1.57859 A43 1.86652 0.00001 0.00000 0.00416 0.00396 1.87048 A44 2.20591 -0.00002 0.00000 -0.00671 -0.00685 2.19905 A45 2.09887 0.00000 0.00000 0.00853 0.00905 2.10792 A46 1.88390 0.00017 0.00000 -0.00086 -0.00144 1.88247 A47 1.90325 -0.00004 0.00000 -0.00009 -0.00146 1.90179 A48 2.35250 -0.00015 0.00000 -0.00101 -0.00033 2.35217 A49 2.02734 0.00019 0.00000 0.00107 0.00178 2.02912 D1 -2.95659 0.00003 0.00000 -0.00938 -0.00839 -2.96499 D2 0.58598 -0.00008 0.00000 0.01513 0.01495 0.60093 D3 -1.15023 -0.00006 0.00000 0.01486 0.01692 -1.13331 D4 0.01418 0.00007 0.00000 -0.01027 -0.00997 0.00421 D5 -2.72642 -0.00004 0.00000 0.01424 0.01337 -2.71306 D6 1.82055 -0.00002 0.00000 0.01397 0.01534 1.83589 D7 -0.00728 0.00002 0.00000 0.01918 0.01922 0.01194 D8 2.96699 0.00001 0.00000 0.01485 0.01434 2.98133 D9 -2.97890 -0.00001 0.00000 0.02128 0.02199 -2.95691 D10 -0.00462 -0.00001 0.00000 0.01695 0.01711 0.01249 D11 -0.53323 0.00012 0.00000 -0.10481 -0.10464 -0.63787 D12 -2.69174 0.00005 0.00000 -0.10985 -0.10880 -2.80054 D13 1.57547 0.00007 0.00000 -0.11271 -0.11216 1.46331 D14 2.99356 0.00002 0.00000 -0.07590 -0.07637 2.91718 D15 0.83504 -0.00005 0.00000 -0.08094 -0.08053 0.75451 D16 -1.18093 -0.00003 0.00000 -0.08381 -0.08390 -1.26483 D17 1.21872 0.00017 0.00000 -0.07856 -0.08036 1.13835 D18 -0.93979 0.00010 0.00000 -0.08360 -0.08453 -1.02432 D19 -2.95577 0.00013 0.00000 -0.08647 -0.08789 -3.04366 D20 1.03546 -0.00019 0.00000 -0.14279 -0.14428 0.89119 D21 -0.91498 -0.00017 0.00000 -0.12132 -0.12152 -1.03649 D22 -3.01801 -0.00020 0.00000 -0.13082 -0.13079 3.13438 D23 -3.12265 -0.00019 0.00000 -0.14282 -0.14360 3.01693 D24 1.21009 -0.00018 0.00000 -0.12135 -0.12084 1.08925 D25 -0.89294 -0.00020 0.00000 -0.13085 -0.13012 -1.02306 D26 -1.07740 -0.00017 0.00000 -0.12683 -0.12736 -1.20475 D27 -3.02784 -0.00016 0.00000 -0.10536 -0.10459 -3.13243 D28 1.15231 -0.00018 0.00000 -0.11486 -0.11387 1.03844 D29 2.95243 0.00003 0.00000 0.00109 0.00077 2.95320 D30 -0.02103 0.00003 0.00000 0.00332 0.00351 -0.01752 D31 -0.59850 0.00010 0.00000 0.03402 0.03431 -0.56419 D32 2.71122 0.00009 0.00000 0.03624 0.03706 2.74828 D33 1.14866 -0.00002 0.00000 0.00661 0.00480 1.15346 D34 -1.82481 -0.00002 0.00000 0.00883 0.00755 -1.81726 D35 2.76176 -0.00006 0.00000 -0.12865 -0.12936 2.63240 D36 -1.50398 -0.00010 0.00000 -0.13132 -0.13162 -1.63560 D37 0.60002 -0.00014 0.00000 -0.12240 -0.12200 0.47802 D38 -0.77499 0.00002 0.00000 -0.09621 -0.09633 -0.87132 D39 1.24246 -0.00002 0.00000 -0.09889 -0.09859 1.14387 D40 -2.93673 -0.00006 0.00000 -0.08997 -0.08896 -3.02569 D41 0.99566 -0.00007 0.00000 -0.09570 -0.09442 0.90124 D42 3.01310 -0.00011 0.00000 -0.09837 -0.09668 2.91642 D43 -1.16608 -0.00015 0.00000 -0.08945 -0.08705 -1.25314 D44 0.96881 0.00002 0.00000 -0.13184 -0.13166 0.83715 D45 -0.97343 0.00004 0.00000 -0.13242 -0.13104 -1.10447 D46 3.07692 0.00008 0.00000 -0.11959 -0.11896 2.95797 D47 -1.15500 -0.00005 0.00000 -0.12973 -0.13015 -1.28514 D48 -3.09723 -0.00002 0.00000 -0.13031 -0.12953 3.05642 D49 0.95312 0.00001 0.00000 -0.11748 -0.11744 0.83568 D50 3.07574 0.00001 0.00000 -0.12636 -0.12702 2.94871 D51 1.13350 0.00003 0.00000 -0.12694 -0.12641 1.00709 D52 -1.09933 0.00007 0.00000 -0.11411 -0.11432 -1.21365 D53 -0.04413 0.00005 0.00000 0.14799 0.14842 0.10428 D54 2.11426 0.00007 0.00000 0.15709 0.15668 2.27094 D55 -2.13873 0.00013 0.00000 0.16072 0.16086 -1.97787 D56 -2.20879 0.00008 0.00000 0.15733 0.15824 -2.05055 D57 -0.05040 0.00010 0.00000 0.16642 0.16651 0.11611 D58 1.97980 0.00015 0.00000 0.17006 0.17068 2.15048 D59 2.04269 0.00002 0.00000 0.16380 0.16421 2.20690 D60 -2.08210 0.00004 0.00000 0.17290 0.17248 -1.90962 D61 -0.05190 0.00009 0.00000 0.17653 0.17665 0.12475 D62 -1.94265 0.00006 0.00000 0.00775 0.01148 -1.93117 D63 1.20660 0.00007 0.00000 0.02436 0.02742 1.23402 D64 0.01057 0.00002 0.00000 -0.00348 -0.00409 0.00648 D65 -3.12336 0.00002 0.00000 0.01313 0.01186 -3.11151 D66 2.69643 -0.00004 0.00000 -0.01267 -0.01250 2.68393 D67 -0.43751 -0.00003 0.00000 0.00394 0.00344 -0.43406 D68 -0.03546 0.00002 0.00000 0.15703 0.15701 0.12156 D69 1.84121 0.00001 0.00000 0.07398 0.07459 1.91580 D70 -1.79774 0.00000 0.00000 0.08941 0.09064 -1.70709 D71 -1.88142 -0.00001 0.00000 0.12846 0.12789 -1.75353 D72 -0.00476 -0.00003 0.00000 0.04541 0.04547 0.04071 D73 2.63948 -0.00004 0.00000 0.06084 0.06152 2.70100 D74 1.74915 0.00002 0.00000 0.13282 0.13174 1.88089 D75 -2.65737 0.00000 0.00000 0.04978 0.04932 -2.60806 D76 -0.01313 -0.00001 0.00000 0.06521 0.06537 0.05224 D77 -0.01213 0.00000 0.00000 -0.04266 -0.04157 -0.05370 D78 3.12340 0.00000 0.00000 -0.05580 -0.05418 3.06923 D79 1.95295 -0.00009 0.00000 -0.07618 -0.07933 1.87362 D80 -1.20413 -0.00001 0.00000 -0.07763 -0.08029 -1.28442 D81 -0.00252 0.00003 0.00000 -0.07334 -0.07284 -0.07536 D82 3.12358 0.00011 0.00000 -0.07479 -0.07380 3.04978 D83 -2.68335 0.00005 0.00000 -0.08253 -0.08255 -2.76590 D84 0.44276 0.00013 0.00000 -0.08398 -0.08351 0.35925 D85 0.00916 -0.00002 0.00000 0.07103 0.06993 0.07908 D86 -3.12019 -0.00008 0.00000 0.07219 0.07070 -3.04949 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.452881 0.001800 NO RMS Displacement 0.100089 0.001200 NO Predicted change in Energy=-4.412622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915188 1.475522 -0.380761 2 6 0 3.218578 1.135777 -0.033766 3 6 0 2.515406 3.769150 0.009352 4 6 0 1.548778 2.831049 -0.351968 5 1 0 1.243410 0.723634 -0.823167 6 1 0 0.581840 3.163262 -0.759136 7 1 0 2.319851 4.843504 -0.127272 8 1 0 3.578105 0.108099 -0.208012 9 6 0 3.576583 3.411436 0.988457 10 1 0 4.505374 4.006051 0.775654 11 1 0 3.224613 3.728028 2.009912 12 6 0 3.913684 1.925062 1.018866 13 1 0 5.024022 1.783423 0.942972 14 1 0 3.601037 1.498176 2.013415 15 6 0 3.786466 3.453607 -1.734592 16 6 0 2.784807 3.505251 -2.837497 17 6 0 4.237642 2.117901 -1.660671 18 8 0 2.644236 2.218411 -3.395975 19 8 0 2.111636 4.387451 -3.345673 20 6 0 3.559879 1.364534 -2.749655 21 1 0 5.202496 1.786403 -1.267715 22 8 0 3.638124 0.227288 -3.185741 23 1 0 4.359221 4.339023 -1.451300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390919 0.000000 3 C 2.402744 2.725979 0.000000 4 C 1.404471 2.400714 1.394617 0.000000 5 H 1.101065 2.166634 3.403855 2.180934 0.000000 6 H 2.183908 3.404298 2.167107 1.100509 2.528549 7 H 3.401663 3.816241 1.100521 2.166799 4.314664 8 H 2.159857 1.102608 3.818360 3.399022 2.491606 9 C 2.895299 2.520264 1.487515 2.499116 3.993740 10 H 3.801307 3.247996 2.145534 3.375444 4.896008 11 H 3.536057 3.300972 2.122947 3.031744 4.580162 12 C 2.480933 1.488011 2.524868 2.879719 3.459318 13 H 3.392922 2.152462 3.332853 3.853792 4.305279 14 H 2.928256 2.113896 3.217481 3.403433 3.768888 15 C 3.040947 2.930467 2.180940 2.703049 3.840648 16 C 3.303269 3.696413 2.871719 2.856601 3.764415 17 C 2.728481 2.156358 2.912335 3.074292 3.407464 18 O 3.189813 3.578605 3.744014 3.292617 3.288770 19 O 4.160364 4.771523 3.435334 3.420740 4.532152 20 C 2.885998 2.746793 3.805945 3.456023 3.080281 21 H 3.419025 2.425259 3.575282 3.908904 4.123283 22 O 3.520584 3.307011 4.900398 4.378950 3.400407 23 H 3.913948 3.683919 2.420313 3.373589 4.813924 6 7 8 9 10 6 H 0.000000 7 H 2.498629 0.000000 8 H 4.314553 4.900386 0.000000 9 C 3.476227 2.207951 3.513343 0.000000 10 H 4.296510 2.508609 4.125707 1.123167 0.000000 11 H 3.869217 2.574964 4.260051 1.125826 1.800289 12 C 3.974370 3.517278 2.217927 1.524424 2.177100 13 H 4.953192 4.221619 2.494424 2.178893 2.288463 14 H 4.424377 4.173153 2.620607 2.170646 2.939271 15 C 3.362356 2.581909 3.683243 2.731450 2.668962 16 C 3.047885 3.058173 4.368541 3.908149 4.033115 17 C 3.907740 3.668535 2.566030 3.021276 3.093941 18 O 3.478382 4.204849 3.935560 4.638515 4.905301 19 O 3.244855 3.257214 5.505298 4.677965 4.781296 20 C 4.008279 4.529657 2.835297 4.261873 4.505483 21 H 4.848181 4.353863 2.564824 3.220968 3.096478 22 O 4.883567 5.692234 2.980717 5.250382 5.542907 23 H 4.016231 2.483260 4.478463 2.724950 2.256448 11 12 13 14 15 11 H 0.000000 12 C 2.169718 0.000000 13 H 2.856173 1.121905 0.000000 14 H 2.261404 1.126547 1.803359 0.000000 15 C 3.796353 3.151851 3.389750 4.231507 0.000000 16 C 4.872416 4.317742 4.719186 5.312808 1.490768 17 C 4.134237 2.705929 2.740296 3.779978 1.411784 18 O 5.642641 4.603083 4.967801 5.540371 2.364443 19 O 5.509615 5.325405 5.801330 6.267859 2.504537 20 C 5.324658 3.826372 3.994330 4.765122 2.333649 21 H 4.292409 2.628444 2.217881 3.662453 2.236668 22 O 6.278613 4.542807 4.624774 5.352360 3.540758 23 H 3.693324 3.482447 3.564491 4.544174 1.091909 16 17 18 19 20 16 C 0.000000 17 C 2.328173 0.000000 18 O 1.409828 2.358034 0.000000 19 O 1.220524 3.536947 2.234039 0.000000 20 C 2.278403 1.487552 1.408984 3.404508 0.000000 21 H 3.356170 1.093275 3.355714 4.542772 2.252179 22 O 3.405064 2.501935 2.235303 4.434265 1.220500 23 H 2.257321 2.234279 3.349616 2.939835 3.342493 21 22 23 21 H 0.000000 22 O 2.925222 0.000000 23 H 2.694567 4.520468 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 6 0 -0.793290 0.563577 1.483763 2 6 0 -1.217365 1.336163 0.407693 3 6 0 -1.369930 -1.376763 0.189256 4 6 0 -0.878046 -0.834195 1.376112 5 1 0 -0.254873 1.028376 2.324246 6 1 0 -0.419404 -1.487604 2.133624 7 1 0 -1.285706 -2.457638 0.000153 8 1 0 -1.007696 2.418614 0.398476 9 6 0 -2.403357 -0.648802 -0.594837 10 1 0 -2.299686 -0.899943 -1.684646 11 1 0 -3.412524 -1.032515 -0.275726 12 6 0 -2.367142 0.863988 -0.410379 13 1 0 -2.367900 1.371093 -1.411137 14 1 0 -3.306376 1.191764 0.118310 15 6 0 0.287714 -0.705998 -1.059261 16 6 0 1.458785 -1.130042 -0.240013 17 6 0 0.262532 0.705219 -1.028167 18 8 0 2.105226 0.014030 0.270702 19 8 0 1.961278 -2.204264 0.048478 20 6 0 1.444924 1.148319 -0.241769 21 1 0 -0.181853 1.356786 -1.785288 22 8 0 1.943513 2.229904 0.025073 23 1 0 -0.093069 -1.335095 -1.866420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535235 0.8670326 0.6568583 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 469.1986846304 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.026934 -0.000301 0.004330 Ang= -3.13 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) = -0.506660010070E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 6 -0.003712029 0.006216703 -0.001599838 2 6 -0.001217534 -0.000119257 0.002095483 3 6 -0.003315040 -0.005149424 -0.001825444 4 6 0.004657439 -0.002764246 0.000531670 5 1 -0.000618281 0.001082520 0.000008347 6 1 -0.000153379 -0.001379522 -0.000113765 7 1 -0.000164546 0.000845556 -0.000289980 8 1 0.001195947 0.000545689 -0.000066591 9 6 0.002492280 -0.000456282 0.001194097 10 1 0.000070070 0.000122637 0.000241763 11 1 -0.000318309 -0.000073961 -0.000041098 12 6 0.001027788 0.001204626 0.001979095 13 1 0.000094843 0.000081829 0.000241528 14 1 0.000500048 0.000186896 0.000274507 15 6 0.000731447 -0.007030375 -0.000496605 16 6 0.000785740 0.000792523 0.000070681 17 6 0.000037856 0.004223373 -0.003252018 18 8 0.001782780 0.001420105 -0.000925821 19 8 -0.000486163 -0.000016580 0.000516584 20 6 -0.001049317 0.000375306 0.000258706 21 1 -0.000603272 0.000085923 0.000062888 22 8 -0.000508661 -0.000800720 0.000316939 23 1 -0.001229707 0.000606682 0.000818870 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030375 RMS 0.001880233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238363 RMS 0.000974494 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 27 29 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 --- -0.08612 0.00074 0.00129 0.00697 0.00786 Eigenvalues --- 0.00925 0.01224 0.01582 0.01749 0.01854 Eigenvalues --- 0.02580 0.02631 0.03251 0.03342 0.03479 Eigenvalues --- 0.03587 0.03642 0.03739 0.03800 0.04021 Eigenvalues --- 0.04224 0.04473 0.04591 0.04910 0.06095 Eigenvalues --- 0.06372 0.06902 0.07221 0.07320 0.07473 Eigenvalues --- 0.09028 0.09667 0.10468 0.10549 0.12255 Eigenvalues --- 0.13161 0.13557 0.15774 0.17660 0.19559 Eigenvalues --- 0.27223 0.28463 0.30275 0.31562 0.31857 Eigenvalues --- 0.32057 0.32250 0.32347 0.32488 0.32961 Eigenvalues --- 0.33932 0.35126 0.36543 0.37253 0.39086 Eigenvalues --- 0.41114 0.42813 0.47190 0.48291 0.53285 Eigenvalues --- 0.56430 1.29169 1.37144 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.55993 0.49030 -0.26832 -0.18438 -0.16234 D83 D73 R7 A42 D70 1 -0.15675 0.13945 -0.13494 -0.12403 0.12293 RFO step: Lambda0=4.320911577D-05 Lambda=-1.37658116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03744564 RMS(Int)= 0.00071437 Iteration 2 RMS(Cart)= 0.00088433 RMS(Int)= 0.00019504 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00019503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 0.00222 0.00000 0.00328 0.00337 2.63183 R2 2.65407 -0.00724 0.00000 -0.01658 -0.01636 2.63770 R3 2.08071 -0.00037 0.00000 -0.00055 -0.00055 2.08016 R4 2.08363 -0.00011 0.00000 -0.00161 -0.00161 2.08202 R5 2.81193 0.00203 0.00000 0.00595 0.00581 2.81775 R6 4.07493 0.00168 0.00000 0.03213 0.03209 4.10701 R7 2.63544 -0.00329 0.00000 -0.00408 -0.00397 2.63148 R8 2.07968 0.00089 0.00000 0.00447 0.00447 2.08416 R9 2.81100 0.00207 0.00000 0.00909 0.00908 2.82007 R10 4.12138 -0.00004 0.00000 -0.05456 -0.05453 4.06685 R11 2.07966 -0.00024 0.00000 0.00072 0.00072 2.08038 R12 2.12248 0.00008 0.00000 -0.00132 -0.00132 2.12115 R13 2.12750 0.00004 0.00000 0.00020 0.00020 2.12770 R14 2.88074 -0.00223 0.00000 -0.00317 -0.00336 2.87738 R15 2.12009 0.00007 0.00000 0.00059 0.00059 2.12068 R16 2.12887 0.00003 0.00000 -0.00086 -0.00086 2.12801 R17 2.81714 -0.00084 0.00000 -0.00093 -0.00078 2.81637 R18 2.66788 -0.00414 0.00000 -0.00702 -0.00712 2.66076 R19 2.06341 0.00006 0.00000 0.00311 0.00311 2.06652 R20 2.66419 -0.00127 0.00000 -0.00257 -0.00242 2.66177 R21 2.30646 0.00004 0.00000 -0.00010 -0.00010 2.30636 R22 2.81107 0.00050 0.00000 0.00126 0.00107 2.81214 R23 2.06599 -0.00054 0.00000 -0.00205 -0.00205 2.06394 R24 2.66259 -0.00041 0.00000 0.00210 0.00205 2.66464 R25 2.30641 0.00060 0.00000 0.00020 0.00020 2.30661 A1 2.06588 -0.00018 0.00000 -0.00299 -0.00316 2.06271 A2 2.10037 0.00133 0.00000 0.00818 0.00828 2.10865 A3 2.10382 -0.00113 0.00000 -0.00567 -0.00561 2.09821 A4 2.08723 0.00063 0.00000 0.00756 0.00741 2.09465 A5 2.07677 0.00048 0.00000 0.01363 0.01360 2.09037 A6 1.71467 -0.00113 0.00000 -0.01897 -0.01919 1.69548 A7 2.04188 -0.00099 0.00000 -0.01193 -0.01200 2.02989 A8 1.72256 -0.00053 0.00000 -0.01135 -0.01111 1.71145 A9 1.64223 0.00139 0.00000 0.00833 0.00832 1.65054 A10 2.09594 -0.00016 0.00000 -0.00220 -0.00218 2.09376 A11 2.09813 0.00108 0.00000 -0.00128 -0.00161 2.09653 A12 1.67042 -0.00030 0.00000 0.00987 0.00973 1.68015 A13 2.03000 -0.00093 0.00000 -0.00659 -0.00672 2.02328 A14 1.71685 -0.00039 0.00000 -0.00043 -0.00023 1.71662 A15 1.64664 0.00078 0.00000 0.01822 0.01822 1.66486 A16 2.06429 0.00088 0.00000 -0.00096 -0.00111 2.06317 A17 2.10946 -0.00182 0.00000 -0.01469 -0.01460 2.09486 A18 2.09646 0.00097 0.00000 0.01491 0.01496 2.11142 A19 1.91549 0.00024 0.00000 0.00346 0.00370 1.91919 A20 1.88235 0.00002 0.00000 -0.00668 -0.00672 1.87564 A21 1.98817 -0.00053 0.00000 -0.00416 -0.00451 1.98366 A22 1.85621 -0.00007 0.00000 0.00260 0.00255 1.85876 A23 1.91464 0.00027 0.00000 0.00388 0.00381 1.91845 A24 1.90204 0.00009 0.00000 0.00116 0.00139 1.90344 A25 1.98207 -0.00164 0.00000 -0.00417 -0.00466 1.97741 A26 1.92570 0.00069 0.00000 -0.00086 -0.00084 1.92486 A27 1.86908 0.00072 0.00000 0.00602 0.00629 1.87537 A28 1.91835 0.00044 0.00000 -0.00020 -0.00004 1.91831 A29 1.90256 0.00028 0.00000 0.00315 0.00327 1.90584 A30 1.86142 -0.00043 0.00000 -0.00372 -0.00379 1.85763 A31 1.76704 -0.00012 0.00000 0.00428 0.00452 1.77156 A32 1.85591 0.00031 0.00000 0.01890 0.01841 1.87432 A33 1.55172 -0.00060 0.00000 -0.01284 -0.01284 1.53888 A34 1.86110 0.00086 0.00000 0.00545 0.00505 1.86615 A35 2.11332 -0.00116 0.00000 -0.01724 -0.01717 2.09614 A36 2.19688 0.00046 0.00000 0.00665 0.00694 2.20381 A37 1.90545 0.00002 0.00000 -0.00292 -0.00310 1.90235 A38 2.35133 -0.00016 0.00000 -0.00025 -0.00017 2.35116 A39 2.02620 0.00014 0.00000 0.00328 0.00336 2.02956 A40 1.89588 -0.00091 0.00000 -0.01757 -0.01811 1.87777 A41 1.67733 0.00086 0.00000 0.03785 0.03816 1.71549 A42 1.57859 -0.00037 0.00000 -0.02313 -0.02309 1.55550 A43 1.87048 -0.00009 0.00000 -0.00042 -0.00055 1.86993 A44 2.19905 0.00040 0.00000 0.00035 0.00012 2.19917 A45 2.10792 -0.00007 0.00000 0.00434 0.00464 2.11256 A46 1.88247 -0.00053 0.00000 0.00315 0.00261 1.88507 A47 1.90179 -0.00019 0.00000 -0.00004 -0.00074 1.90105 A48 2.35217 0.00006 0.00000 0.00217 0.00251 2.35469 A49 2.02912 0.00013 0.00000 -0.00207 -0.00172 2.02740 D1 -2.96499 0.00038 0.00000 0.01405 0.01433 -2.95065 D2 0.60093 0.00030 0.00000 -0.00718 -0.00726 0.59367 D3 -1.13331 -0.00077 0.00000 -0.00904 -0.00875 -1.14205 D4 0.00421 0.00037 0.00000 0.01036 0.01055 0.01476 D5 -2.71306 0.00029 0.00000 -0.01086 -0.01104 -2.72410 D6 1.83589 -0.00078 0.00000 -0.01273 -0.01253 1.82336 D7 0.01194 0.00002 0.00000 0.00046 0.00050 0.01244 D8 2.98133 0.00033 0.00000 -0.00286 -0.00280 2.97853 D9 -2.95691 -0.00022 0.00000 0.00274 0.00283 -2.95407 D10 0.01249 0.00008 0.00000 -0.00059 -0.00046 0.01202 D11 -0.63787 0.00036 0.00000 0.03871 0.03877 -0.59910 D12 -2.80054 0.00045 0.00000 0.04273 0.04289 -2.75764 D13 1.46331 0.00019 0.00000 0.04422 0.04431 1.50762 D14 2.91718 -0.00010 0.00000 0.01354 0.01357 2.93075 D15 0.75451 -0.00001 0.00000 0.01756 0.01769 0.77220 D16 -1.26483 -0.00026 0.00000 0.01905 0.01911 -1.24572 D17 1.13835 -0.00006 0.00000 0.02413 0.02393 1.16229 D18 -1.02432 0.00003 0.00000 0.02815 0.02806 -0.99626 D19 -3.04366 -0.00022 0.00000 0.02964 0.02948 -3.01418 D20 0.89119 0.00000 0.00000 0.05170 0.05115 0.94233 D21 -1.03649 -0.00003 0.00000 0.04125 0.04126 -0.99523 D22 3.13438 0.00002 0.00000 0.03709 0.03718 -3.11162 D23 3.01693 0.00021 0.00000 0.05148 0.05115 3.06808 D24 1.08925 0.00018 0.00000 0.04103 0.04127 1.13052 D25 -1.02306 0.00023 0.00000 0.03686 0.03719 -0.98587 D26 -1.20475 -0.00059 0.00000 0.03917 0.03877 -1.16598 D27 -3.13243 -0.00062 0.00000 0.02871 0.02889 -3.10354 D28 1.03844 -0.00057 0.00000 0.02455 0.02481 1.06325 D29 2.95320 -0.00002 0.00000 0.01069 0.01076 2.96396 D30 -0.01752 -0.00005 0.00000 0.01700 0.01712 -0.00040 D31 -0.56419 -0.00027 0.00000 -0.02146 -0.02142 -0.58560 D32 2.74828 -0.00029 0.00000 -0.01515 -0.01506 2.73322 D33 1.15346 0.00066 0.00000 0.00562 0.00554 1.15900 D34 -1.81726 0.00064 0.00000 0.01193 0.01190 -1.80535 D35 2.63240 0.00013 0.00000 0.05490 0.05489 2.68729 D36 -1.63560 0.00019 0.00000 0.05613 0.05615 -1.57945 D37 0.47802 -0.00002 0.00000 0.05017 0.05032 0.52834 D38 -0.87132 0.00004 0.00000 0.02479 0.02485 -0.84646 D39 1.14387 0.00009 0.00000 0.02602 0.02612 1.16999 D40 -3.02569 -0.00012 0.00000 0.02005 0.02028 -3.00541 D41 0.90124 -0.00017 0.00000 0.03260 0.03277 0.93401 D42 2.91642 -0.00011 0.00000 0.03383 0.03403 2.95046 D43 -1.25314 -0.00032 0.00000 0.02786 0.02820 -1.22494 D44 0.83715 0.00077 0.00000 0.05097 0.05102 0.88817 D45 -1.10447 -0.00023 0.00000 0.03716 0.03743 -1.06704 D46 2.95797 -0.00056 0.00000 0.03089 0.03102 2.98899 D47 -1.28514 0.00110 0.00000 0.05102 0.05101 -1.23413 D48 3.05642 0.00010 0.00000 0.03721 0.03743 3.09385 D49 0.83568 -0.00024 0.00000 0.03094 0.03102 0.86669 D50 2.94871 0.00195 0.00000 0.05410 0.05413 3.00284 D51 1.00709 0.00095 0.00000 0.04029 0.04055 1.04764 D52 -1.21365 0.00062 0.00000 0.03402 0.03414 -1.17952 D53 0.10428 0.00004 0.00000 -0.05703 -0.05681 0.04747 D54 2.27094 0.00009 0.00000 -0.06138 -0.06134 2.20960 D55 -1.97787 -0.00001 0.00000 -0.06416 -0.06405 -2.04192 D56 -2.05055 -0.00009 0.00000 -0.06154 -0.06133 -2.11188 D57 0.11611 -0.00004 0.00000 -0.06589 -0.06586 0.05025 D58 2.15048 -0.00015 0.00000 -0.06867 -0.06856 2.08192 D59 2.20690 -0.00021 0.00000 -0.06748 -0.06733 2.13957 D60 -1.90962 -0.00016 0.00000 -0.07183 -0.07186 -1.98148 D61 0.12475 -0.00027 0.00000 -0.07461 -0.07457 0.05018 D62 -1.93117 -0.00069 0.00000 -0.02879 -0.02841 -1.95958 D63 1.23402 -0.00076 0.00000 -0.03475 -0.03446 1.19956 D64 0.00648 -0.00011 0.00000 -0.00463 -0.00468 0.00180 D65 -3.11151 -0.00018 0.00000 -0.01059 -0.01073 -3.12224 D66 2.68393 0.00040 0.00000 -0.01165 -0.01154 2.67239 D67 -0.43406 0.00034 0.00000 -0.01761 -0.01759 -0.45166 D68 0.12156 -0.00068 0.00000 -0.05141 -0.05120 0.07036 D69 1.91580 -0.00010 0.00000 -0.01587 -0.01571 1.90009 D70 -1.70709 0.00036 0.00000 -0.00563 -0.00543 -1.71252 D71 -1.75353 -0.00102 0.00000 -0.06604 -0.06601 -1.81955 D72 0.04071 -0.00044 0.00000 -0.03050 -0.03052 0.01019 D73 2.70100 0.00002 0.00000 -0.02026 -0.02025 2.68075 D74 1.88089 -0.00102 0.00000 -0.05035 -0.05026 1.83063 D75 -2.60806 -0.00044 0.00000 -0.01481 -0.01477 -2.62282 D76 0.05224 0.00002 0.00000 -0.00457 -0.00449 0.04775 D77 -0.05370 0.00064 0.00000 0.03983 0.03996 -0.01374 D78 3.06923 0.00069 0.00000 0.04451 0.04472 3.11395 D79 1.87362 0.00019 0.00000 0.05162 0.05127 1.92489 D80 -1.28442 -0.00002 0.00000 0.05643 0.05613 -1.22829 D81 -0.07536 0.00086 0.00000 0.05638 0.05636 -0.01900 D82 3.04978 0.00065 0.00000 0.06120 0.06123 3.11101 D83 -2.76590 0.00027 0.00000 0.04802 0.04810 -2.71779 D84 0.35925 0.00006 0.00000 0.05283 0.05297 0.41222 D85 0.07908 -0.00095 0.00000 -0.05886 -0.05900 0.02008 D86 -3.04949 -0.00079 0.00000 -0.06271 -0.06288 -3.11237 Item Value Threshold Converged? Maximum Force 0.007238 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.181374 0.001800 NO RMS Displacement 0.037518 0.001200 NO Predicted change in Energy=-7.665306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921915 1.461766 -0.362369 2 6 0 3.226415 1.134421 -0.000786 3 6 0 2.519604 3.752574 -0.015934 4 6 0 1.556151 2.808803 -0.362574 5 1 0 1.250357 0.705269 -0.796445 6 1 0 0.588394 3.116800 -0.787476 7 1 0 2.318055 4.826385 -0.166507 8 1 0 3.602425 0.111262 -0.160880 9 6 0 3.562331 3.420449 0.998673 10 1 0 4.480378 4.041713 0.822176 11 1 0 3.161192 3.721828 2.006632 12 6 0 3.933606 1.944149 1.032443 13 1 0 5.044542 1.826905 0.925451 14 1 0 3.663684 1.517398 2.038978 15 6 0 3.789179 3.430253 -1.723495 16 6 0 2.812407 3.535659 -2.844195 17 6 0 4.220461 2.090613 -1.680359 18 8 0 2.670951 2.271704 -3.449522 19 8 0 2.157449 4.443827 -3.329799 20 6 0 3.523976 1.370049 -2.780449 21 1 0 5.178460 1.736704 -1.293237 22 8 0 3.542145 0.227401 -3.209284 23 1 0 4.366899 4.306110 -1.415312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392702 0.000000 3 C 2.392708 2.711925 0.000000 4 C 1.395812 2.392536 1.392517 0.000000 5 H 1.100773 2.173028 3.392087 2.169473 0.000000 6 H 2.167517 3.392324 2.174640 1.100889 2.500752 7 H 3.393516 3.805677 1.102889 2.165543 4.303534 8 H 2.165312 1.101757 3.801667 3.391851 2.507791 9 C 2.894795 2.517475 1.492319 2.500373 3.992478 10 H 3.821649 3.271396 2.151898 3.387448 4.917807 11 H 3.500836 3.275462 2.122111 3.003816 4.539622 12 C 2.495014 1.491087 2.523668 2.888943 3.475555 13 H 3.397441 2.154770 3.312057 3.846038 4.314955 14 H 2.967039 2.120970 3.244626 3.446284 3.810948 15 C 3.035504 2.924940 2.152086 2.687884 3.838044 16 C 3.354620 3.744639 2.851640 2.874882 3.826799 17 C 2.723208 2.173337 2.902644 3.057925 3.394407 18 O 3.278349 3.673654 3.742380 3.325734 3.392731 19 O 4.213527 4.814269 3.404510 3.440827 4.606248 20 C 2.902090 2.805457 3.785199 3.433434 3.089911 21 H 3.398116 2.417365 3.572779 3.890585 4.091534 22 O 3.500533 3.349154 4.865174 4.325687 3.361910 23 H 3.895758 3.655298 2.382679 3.354176 4.802280 6 7 8 9 10 6 H 0.000000 7 H 2.509982 0.000000 8 H 4.302356 4.886924 0.000000 9 C 3.482360 2.209643 3.506692 0.000000 10 H 4.312074 2.503766 4.145557 1.122466 0.000000 11 H 3.846088 2.579430 4.234263 1.125932 1.801531 12 C 3.984678 3.514935 2.212052 1.522645 2.177831 13 H 4.945220 4.197974 2.490632 2.177543 2.287864 14 H 4.472621 4.198128 2.611580 2.171200 2.918864 15 C 3.349539 2.556874 3.673193 2.731622 2.707781 16 C 3.058067 3.013366 4.421629 3.917052 4.059617 17 C 3.878429 3.659966 2.570722 3.062485 3.183870 18 O 3.483923 4.174820 4.043553 4.679810 4.965316 19 O 3.268997 3.190386 5.558878 4.664405 4.774577 20 C 3.954836 4.498133 2.907377 4.299695 4.586000 21 H 4.819664 4.358620 2.531438 3.271043 3.205520 22 O 4.789407 5.648676 3.051211 5.282316 5.628670 23 H 4.010703 2.455191 4.444634 2.694263 2.255911 11 12 13 14 15 11 H 0.000000 12 C 2.169288 0.000000 13 H 2.882133 1.122217 0.000000 14 H 2.261206 1.126094 1.800697 0.000000 15 C 3.793841 3.134415 3.341194 4.222674 0.000000 16 C 4.866913 4.338008 4.702393 5.351956 1.490356 17 C 4.168551 2.731855 2.745705 3.804215 1.408014 18 O 5.666817 4.667933 4.997216 5.628333 2.360474 19 O 5.477799 5.332193 5.769813 6.297341 2.504014 20 C 5.345898 3.877568 4.031691 4.823703 2.330649 21 H 4.347323 2.646031 2.224555 3.666920 2.232338 22 O 6.289827 4.592680 4.680987 5.405841 3.539330 23 H 3.674890 3.429010 3.476324 4.494836 1.093555 16 17 18 19 20 16 C 0.000000 17 C 2.329225 0.000000 18 O 1.408550 2.358752 0.000000 19 O 1.220471 3.537554 2.235203 0.000000 20 C 2.280408 1.488120 1.410068 3.408415 0.000000 21 H 3.352599 1.092189 3.350133 4.539010 2.254673 22 O 3.407400 2.503853 2.235144 4.439612 1.220604 23 H 2.247610 2.236096 3.339620 2.926755 3.345829 21 22 23 21 H 0.000000 22 O 2.937134 0.000000 23 H 2.697292 4.531493 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 6 0 -0.825919 0.620013 1.465424 2 6 0 -1.275603 1.340695 0.361784 3 6 0 -1.328577 -1.367596 0.231812 4 6 0 -0.860559 -0.773893 1.401248 5 1 0 -0.303371 1.123703 2.293036 6 1 0 -0.374103 -1.373746 2.185782 7 1 0 -1.213715 -2.454146 0.081548 8 1 0 -1.097678 2.426389 0.302784 9 6 0 -2.407037 -0.709506 -0.562453 10 1 0 -2.335146 -1.021261 -1.638358 11 1 0 -3.392560 -1.098893 -0.181867 12 6 0 -2.400081 0.809740 -0.461001 13 1 0 -2.377668 1.261270 -1.488128 14 1 0 -3.359982 1.153301 0.017166 15 6 0 0.284333 -0.705229 -1.029643 16 6 0 1.473927 -1.129551 -0.238455 17 6 0 0.270587 0.702712 -1.025901 18 8 0 2.148416 0.016562 0.225766 19 8 0 1.966873 -2.205151 0.060943 20 6 0 1.456505 1.150775 -0.246581 21 1 0 -0.175274 1.342448 -1.790639 22 8 0 1.936592 2.234330 0.045479 23 1 0 -0.111004 -1.353957 -1.816233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581967 0.8584208 0.6512027 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 468.6812333108 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010237 0.000198 -0.004538 Ang= 1.28 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) = -0.513526917696E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 6 0.000944853 -0.001849668 -0.000360990 2 6 0.000610890 -0.000140445 0.000977864 3 6 0.000234572 0.000984501 0.001403086 4 6 -0.001116743 0.000729609 -0.000579776 5 1 0.000046813 -0.000194135 0.000314834 6 1 0.000092289 0.000577436 0.000291525 7 1 0.000016232 -0.000262460 -0.000230228 8 1 0.000248928 -0.000251551 -0.000242466 9 6 -0.000695706 0.000405941 -0.000494507 10 1 -0.000052097 0.000070677 -0.000060324 11 1 0.000007526 0.000036360 -0.000019205 12 6 -0.000464422 0.000094841 -0.000889185 13 1 -0.000035484 -0.000158297 -0.000126346 14 1 -0.000044185 0.000020662 -0.000022586 15 6 0.000702638 0.000842251 0.000072278 16 6 0.000316450 -0.000317296 -0.000295220 17 6 -0.000879013 -0.000468900 0.000161224 18 8 0.000138254 -0.000011191 -0.000158789 19 8 -0.000208759 -0.000103427 0.000094241 20 6 -0.000067543 0.000682942 -0.000055011 21 1 0.000047326 -0.000474979 -0.000219464 22 8 -0.000085778 0.000074153 0.000253521 23 1 0.000242961 -0.000287024 0.000185522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849668 RMS 0.000501684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005465 RMS 0.000264037 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 15 17 27 29 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 --- -0.07036 -0.00016 0.00358 0.00696 0.00819 Eigenvalues --- 0.01015 0.01220 0.01543 0.01756 0.01902 Eigenvalues --- 0.02467 0.02642 0.03214 0.03356 0.03451 Eigenvalues --- 0.03581 0.03646 0.03748 0.03796 0.04024 Eigenvalues --- 0.04242 0.04515 0.04636 0.04831 0.06048 Eigenvalues --- 0.06319 0.06904 0.07231 0.07347 0.07504 Eigenvalues --- 0.09085 0.09455 0.10471 0.10576 0.12266 Eigenvalues --- 0.13164 0.13625 0.15840 0.17785 0.19598 Eigenvalues --- 0.27228 0.28491 0.30310 0.31588 0.31902 Eigenvalues --- 0.32085 0.32251 0.32349 0.32487 0.32972 Eigenvalues --- 0.33937 0.35225 0.36586 0.37275 0.39129 Eigenvalues --- 0.41122 0.43020 0.47309 0.48392 0.53343 Eigenvalues --- 0.56549 1.29175 1.37169 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.58435 0.47555 -0.24083 -0.15745 -0.14815 R7 D83 D67 D73 D5 1 -0.14104 -0.13416 0.13201 0.12991 -0.12423 RFO step: Lambda0=9.612906072D-07 Lambda=-7.29594734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10178945 RMS(Int)= 0.00470652 Iteration 2 RMS(Cart)= 0.00630169 RMS(Int)= 0.00126022 Iteration 3 RMS(Cart)= 0.00002241 RMS(Int)= 0.00126009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63183 -0.00018 0.00000 0.00406 0.00438 2.63621 R2 2.63770 0.00201 0.00000 0.01376 0.01452 2.65222 R3 2.08016 -0.00002 0.00000 -0.00128 -0.00128 2.07887 R4 2.08202 0.00035 0.00000 0.00566 0.00566 2.08768 R5 2.81775 -0.00067 0.00000 -0.00867 -0.00855 2.80919 R6 4.10701 -0.00023 0.00000 -0.00426 -0.00476 4.10225 R7 2.63148 0.00057 0.00000 0.01084 0.01125 2.64273 R8 2.08416 -0.00023 0.00000 -0.00328 -0.00328 2.08087 R9 2.82007 -0.00093 0.00000 -0.01346 -0.01333 2.80675 R10 4.06685 0.00045 0.00000 0.00878 0.00868 4.07554 R11 2.08038 -0.00003 0.00000 -0.00291 -0.00291 2.07747 R12 2.12115 0.00001 0.00000 -0.00017 -0.00017 2.12098 R13 2.12770 -0.00001 0.00000 0.00134 0.00134 2.12904 R14 2.87738 0.00052 0.00000 0.00200 0.00219 2.87957 R15 2.12068 -0.00001 0.00000 0.00227 0.00227 2.12295 R16 2.12801 -0.00002 0.00000 -0.00012 -0.00012 2.12789 R17 2.81637 0.00015 0.00000 0.00005 -0.00011 2.81626 R18 2.66076 0.00034 0.00000 0.01383 0.01212 2.67288 R19 2.06652 -0.00005 0.00000 -0.00282 -0.00282 2.06370 R20 2.66177 -0.00014 0.00000 -0.00257 -0.00199 2.65978 R21 2.30636 0.00000 0.00000 0.00083 0.00083 2.30719 R22 2.81214 -0.00036 0.00000 -0.00120 -0.00144 2.81070 R23 2.06394 0.00012 0.00000 0.00353 0.00353 2.06747 R24 2.66464 -0.00020 0.00000 -0.00517 -0.00465 2.65999 R25 2.30661 -0.00016 0.00000 0.00046 0.00046 2.30707 A1 2.06271 -0.00005 0.00000 0.00831 0.00687 2.06959 A2 2.10865 -0.00019 0.00000 -0.01631 -0.01562 2.09302 A3 2.09821 0.00025 0.00000 0.00919 0.00985 2.10806 A4 2.09465 -0.00015 0.00000 -0.01311 -0.01275 2.08190 A5 2.09037 -0.00012 0.00000 0.01496 0.01296 2.10333 A6 1.69548 0.00026 0.00000 -0.01542 -0.01550 1.67998 A7 2.02989 0.00033 0.00000 0.00833 0.00965 2.03953 A8 1.71145 0.00003 0.00000 0.01648 0.01778 1.72923 A9 1.65054 -0.00045 0.00000 -0.02644 -0.02759 1.62295 A10 2.09376 -0.00004 0.00000 -0.00026 -0.00008 2.09368 A11 2.09653 -0.00002 0.00000 -0.01669 -0.01773 2.07879 A12 1.68015 0.00019 0.00000 0.02600 0.02570 1.70585 A13 2.02328 0.00011 0.00000 0.01224 0.01332 2.03660 A14 1.71662 0.00012 0.00000 -0.00869 -0.00752 1.70910 A15 1.66486 -0.00045 0.00000 -0.00652 -0.00790 1.65695 A16 2.06317 -0.00030 0.00000 -0.00467 -0.00599 2.05718 A17 2.09486 0.00076 0.00000 0.03257 0.03311 2.12798 A18 2.11142 -0.00045 0.00000 -0.02639 -0.02574 2.08568 A19 1.91919 -0.00015 0.00000 0.00377 0.00513 1.92432 A20 1.87564 -0.00002 0.00000 -0.00615 -0.00417 1.87146 A21 1.98366 0.00015 0.00000 0.00197 -0.00351 1.98015 A22 1.85876 0.00002 0.00000 0.00045 -0.00038 1.85839 A23 1.91845 -0.00001 0.00000 -0.00096 0.00083 1.91928 A24 1.90344 0.00001 0.00000 0.00070 0.00215 1.90558 A25 1.97741 0.00044 0.00000 0.01631 0.01101 1.98842 A26 1.92486 -0.00028 0.00000 -0.01332 -0.01125 1.91361 A27 1.87537 -0.00012 0.00000 0.00603 0.00716 1.88254 A28 1.91831 0.00000 0.00000 -0.00144 -0.00041 1.91790 A29 1.90584 -0.00015 0.00000 -0.00478 -0.00271 1.90312 A30 1.85763 0.00009 0.00000 -0.00381 -0.00460 1.85303 A31 1.77156 0.00008 0.00000 -0.06195 -0.05987 1.71168 A32 1.87432 -0.00001 0.00000 0.01736 0.01273 1.88706 A33 1.53888 0.00002 0.00000 0.03476 0.03675 1.57564 A34 1.86615 -0.00021 0.00000 -0.00569 -0.00516 1.86099 A35 2.09614 0.00021 0.00000 0.01820 0.01866 2.11481 A36 2.20381 -0.00002 0.00000 -0.01046 -0.01115 2.19266 A37 1.90235 0.00012 0.00000 0.00692 0.00613 1.90848 A38 2.35116 0.00004 0.00000 -0.00216 -0.00185 2.34931 A39 2.02956 -0.00016 0.00000 -0.00448 -0.00418 2.02538 A40 1.87777 0.00027 0.00000 -0.00576 -0.01040 1.86738 A41 1.71549 0.00009 0.00000 0.05774 0.06015 1.77564 A42 1.55550 -0.00027 0.00000 -0.04614 -0.04395 1.51155 A43 1.86993 -0.00006 0.00000 -0.00370 -0.00349 1.86644 A44 2.19917 0.00006 0.00000 0.02425 0.02379 2.22296 A45 2.11256 -0.00003 0.00000 -0.02037 -0.01977 2.09279 A46 1.88507 -0.00012 0.00000 -0.00378 -0.00395 1.88113 A47 1.90105 0.00027 0.00000 0.00722 0.00638 1.90743 A48 2.35469 -0.00025 0.00000 -0.00317 -0.00276 2.35193 A49 2.02740 -0.00002 0.00000 -0.00400 -0.00358 2.02382 D1 -2.95065 0.00004 0.00000 -0.00818 -0.00817 -2.95882 D2 0.59367 -0.00021 0.00000 -0.03875 -0.03917 0.55450 D3 -1.14205 0.00019 0.00000 -0.00179 -0.00005 -1.14211 D4 0.01476 0.00013 0.00000 0.00044 0.00004 0.01480 D5 -2.72410 -0.00011 0.00000 -0.03013 -0.03097 -2.75507 D6 1.82336 0.00029 0.00000 0.00683 0.00815 1.83151 D7 0.01244 -0.00007 0.00000 -0.03360 -0.03360 -0.02116 D8 2.97853 -0.00006 0.00000 -0.02687 -0.02727 2.95126 D9 -2.95407 -0.00012 0.00000 -0.03950 -0.03921 -2.99328 D10 0.01202 -0.00011 0.00000 -0.03276 -0.03288 -0.02086 D11 -0.59910 0.00007 0.00000 0.15449 0.15427 -0.44483 D12 -2.75764 -0.00004 0.00000 0.15463 0.15543 -2.60221 D13 1.50762 0.00007 0.00000 0.16278 0.16283 1.67045 D14 2.93075 -0.00006 0.00000 0.12992 0.12904 3.05979 D15 0.77220 -0.00017 0.00000 0.13005 0.13021 0.90241 D16 -1.24572 -0.00006 0.00000 0.13821 0.13760 -1.10811 D17 1.16229 0.00008 0.00000 0.12354 0.12176 1.28404 D18 -0.99626 -0.00003 0.00000 0.12368 0.12292 -0.87334 D19 -3.01418 0.00008 0.00000 0.13183 0.13032 -2.88386 D20 0.94233 0.00026 0.00000 0.12571 0.12527 1.06760 D21 -0.99523 0.00021 0.00000 0.10849 0.10802 -0.88721 D22 -3.11162 0.00028 0.00000 0.13248 0.13252 -2.97910 D23 3.06808 0.00017 0.00000 0.11222 0.11229 -3.10282 D24 1.13052 0.00012 0.00000 0.09500 0.09503 1.22555 D25 -0.98587 0.00019 0.00000 0.11900 0.11954 -0.86633 D26 -1.16598 0.00043 0.00000 0.11812 0.11924 -1.04674 D27 -3.10354 0.00038 0.00000 0.10091 0.10199 -3.00156 D28 1.06325 0.00045 0.00000 0.12490 0.12649 1.18974 D29 2.96396 -0.00001 0.00000 -0.00284 -0.00364 2.96032 D30 -0.00040 -0.00015 0.00000 -0.01585 -0.01594 -0.01634 D31 -0.58560 0.00016 0.00000 -0.01318 -0.01286 -0.59846 D32 2.73322 0.00003 0.00000 -0.02620 -0.02516 2.70807 D33 1.15900 -0.00026 0.00000 -0.00860 -0.01072 1.14828 D34 -1.80535 -0.00039 0.00000 -0.02162 -0.02302 -1.82837 D35 2.68729 -0.00002 0.00000 0.13623 0.13495 2.82224 D36 -1.57945 -0.00009 0.00000 0.13533 0.13486 -1.44458 D37 0.52834 0.00001 0.00000 0.13316 0.13249 0.66083 D38 -0.84646 0.00012 0.00000 0.12381 0.12332 -0.72315 D39 1.16999 0.00005 0.00000 0.12291 0.12323 1.29321 D40 -3.00541 0.00014 0.00000 0.12073 0.12085 -2.88456 D41 0.93401 0.00004 0.00000 0.11307 0.11325 1.04726 D42 2.95046 -0.00003 0.00000 0.11216 0.11317 3.06362 D43 -1.22494 0.00006 0.00000 0.10999 0.11079 -1.11415 D44 0.88817 -0.00004 0.00000 0.10651 0.10657 0.99474 D45 -1.06704 0.00017 0.00000 0.13281 0.13288 -0.93416 D46 2.98899 0.00019 0.00000 0.12760 0.12743 3.11642 D47 -1.23413 -0.00007 0.00000 0.10245 0.10214 -1.13200 D48 3.09385 0.00014 0.00000 0.12874 0.12844 -3.06090 D49 0.86669 0.00016 0.00000 0.12353 0.12299 0.98969 D50 3.00284 -0.00010 0.00000 0.09285 0.09145 3.09429 D51 1.04764 0.00010 0.00000 0.11915 0.11776 1.16539 D52 -1.17952 0.00013 0.00000 0.11394 0.11231 -1.06721 D53 0.04747 -0.00005 0.00000 -0.18794 -0.18854 -0.14107 D54 2.20960 -0.00010 0.00000 -0.19463 -0.19561 2.01399 D55 -2.04192 -0.00007 0.00000 -0.20280 -0.20294 -2.24486 D56 -2.11188 0.00005 0.00000 -0.19358 -0.19335 -2.30523 D57 0.05025 0.00000 0.00000 -0.20028 -0.20042 -0.15017 D58 2.08192 0.00003 0.00000 -0.20844 -0.20775 1.87417 D59 2.13957 0.00003 0.00000 -0.19398 -0.19460 1.94497 D60 -1.98148 -0.00002 0.00000 -0.20068 -0.20168 -2.18316 D61 0.05018 0.00000 0.00000 -0.20885 -0.20901 -0.15882 D62 -1.95958 0.00002 0.00000 0.00642 0.00898 -1.95060 D63 1.19956 -0.00005 0.00000 -0.01440 -0.01229 1.18727 D64 0.00180 -0.00003 0.00000 -0.00201 -0.00240 -0.00059 D65 -3.12224 -0.00010 0.00000 -0.02283 -0.02367 3.13728 D66 2.67239 -0.00010 0.00000 -0.00221 -0.00223 2.67016 D67 -0.45166 -0.00017 0.00000 -0.02303 -0.02350 -0.47516 D68 0.07036 -0.00016 0.00000 -0.14949 -0.14975 -0.07939 D69 1.90009 0.00003 0.00000 -0.08844 -0.08779 1.81231 D70 -1.71252 -0.00006 0.00000 -0.09528 -0.09375 -1.80627 D71 -1.81955 -0.00016 0.00000 -0.08437 -0.08531 -1.90485 D72 0.01019 0.00003 0.00000 -0.02332 -0.02334 -0.01316 D73 2.68075 -0.00005 0.00000 -0.03016 -0.02931 2.65145 D74 1.83063 -0.00016 0.00000 -0.09431 -0.09602 1.73461 D75 -2.62282 0.00003 0.00000 -0.03327 -0.03406 -2.65688 D76 0.04775 -0.00005 0.00000 -0.04010 -0.04002 0.00772 D77 -0.01374 0.00002 0.00000 0.02799 0.02866 0.01493 D78 3.11395 0.00008 0.00000 0.04450 0.04552 -3.12372 D79 1.92489 0.00029 0.00000 0.05644 0.05355 1.97844 D80 -1.22829 0.00030 0.00000 0.06157 0.05909 -1.16921 D81 -0.01900 -0.00003 0.00000 0.04129 0.04192 0.02292 D82 3.11101 -0.00001 0.00000 0.04642 0.04745 -3.12473 D83 -2.71779 0.00002 0.00000 0.03349 0.03360 -2.68419 D84 0.41222 0.00004 0.00000 0.03861 0.03913 0.45135 D85 0.02008 0.00000 0.00000 -0.04246 -0.04330 -0.02321 D86 -3.11237 0.00000 0.00000 -0.04649 -0.04766 3.12316 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.400863 0.001800 NO RMS Displacement 0.101722 0.001200 NO Predicted change in Energy=-7.278161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939424 1.417967 -0.325733 2 6 0 3.251553 1.125687 0.047061 3 6 0 2.488722 3.739190 -0.059996 4 6 0 1.545052 2.763114 -0.395378 5 1 0 1.287044 0.619420 -0.709044 6 1 0 0.589993 3.066241 -0.847650 7 1 0 2.278158 4.800637 -0.263770 8 1 0 3.626540 0.092152 -0.060964 9 6 0 3.480852 3.448688 1.006450 10 1 0 4.348093 4.157456 0.933893 11 1 0 2.979865 3.656727 1.993897 12 6 0 3.982245 2.009801 0.992735 13 1 0 5.080344 1.989983 0.756405 14 1 0 3.875811 1.573829 2.025473 15 6 0 3.859006 3.389969 -1.688382 16 6 0 2.904416 3.598780 -2.813614 17 6 0 4.195798 2.016234 -1.692990 18 8 0 2.682316 2.373748 -3.470127 19 8 0 2.302644 4.562888 -3.259700 20 6 0 3.434752 1.387201 -2.805357 21 1 0 5.125647 1.559363 -1.341410 22 8 0 3.334690 0.252509 -3.244593 23 1 0 4.498010 4.200458 -1.331480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395022 0.000000 3 C 2.400087 2.724659 0.000000 4 C 1.403496 2.406048 1.398470 0.000000 5 H 1.100093 2.165017 3.405621 2.181829 0.000000 6 H 2.193210 3.413233 2.162968 1.099351 2.547945 7 H 3.400153 3.814364 1.101150 2.169393 4.320087 8 H 2.162001 1.104753 3.820407 3.402714 2.484202 9 C 2.876550 2.523755 1.485267 2.486454 3.969946 10 H 3.859163 3.343724 2.149424 3.401205 4.958524 11 H 3.387513 3.204707 2.113409 2.926750 4.404176 12 C 2.502347 1.486562 2.515877 2.904178 3.477545 13 H 3.370995 2.143514 3.231523 3.797714 4.291283 14 H 3.049927 2.122415 3.310889 3.564738 3.884611 15 C 3.070896 2.916803 2.156681 2.723820 3.905129 16 C 3.446260 3.797388 2.788356 2.897253 3.990199 17 C 2.705280 2.170817 2.923927 3.044353 3.373438 18 O 3.369366 3.775222 3.678438 3.301373 3.556407 19 O 4.316320 4.863070 3.309261 3.466623 4.805021 20 C 2.895771 2.870233 3.736821 3.357395 3.097848 21 H 3.347179 2.372373 3.653360 3.894182 4.002281 22 O 3.438722 3.406514 4.797318 4.198092 3.279709 23 H 3.911540 3.592805 2.422122 3.414997 4.849903 6 7 8 9 10 6 H 0.000000 7 H 2.489768 0.000000 8 H 4.322580 4.901948 0.000000 9 C 3.455577 2.210814 3.525185 0.000000 10 H 4.299763 2.476431 4.247007 1.122374 0.000000 11 H 3.759594 2.626401 4.164953 1.126641 1.801773 12 C 4.001306 3.503068 2.216796 1.523805 2.179387 13 H 4.888208 4.097900 2.526539 2.179156 2.294696 14 H 4.612887 4.266781 2.571132 2.170138 2.844244 15 C 3.390881 2.553152 3.684851 2.721869 2.775710 16 C 3.083045 2.887623 4.516080 3.866225 4.054643 17 C 3.849538 3.670547 2.586436 3.138479 3.392424 18 O 3.425602 4.041518 4.209470 4.672569 5.035059 19 O 3.315284 3.005449 5.654387 4.563951 4.683424 20 C 3.839849 4.410093 3.040662 4.333789 4.742414 21 H 4.804855 4.446950 2.457554 3.433271 3.540011 22 O 4.603889 5.539589 3.200998 5.320554 5.808213 23 H 4.097942 2.535343 4.387692 2.658135 2.270735 11 12 13 14 15 11 H 0.000000 12 C 2.172431 0.000000 13 H 2.953208 1.123417 0.000000 14 H 2.267638 1.126032 1.798505 0.000000 15 C 3.795159 3.018019 3.070605 4.134171 0.000000 16 C 4.808452 4.263198 4.479724 5.334867 1.490299 17 C 4.214599 2.694209 2.604351 3.758335 1.414426 18 O 5.620510 4.662554 4.874566 5.680311 2.364724 19 O 5.374015 5.236651 5.519470 6.272351 2.503406 20 C 5.328274 3.887529 3.969568 4.854512 2.332103 21 H 4.486378 2.637895 2.142034 3.591406 2.252973 22 O 6.257506 4.632748 4.698309 5.460064 3.541237 23 H 3.695746 3.235269 3.095896 4.307603 1.092061 16 17 18 19 20 16 C 0.000000 17 C 2.329789 0.000000 18 O 1.407494 2.361496 0.000000 19 O 1.220912 3.538935 2.231762 0.000000 20 C 2.274292 1.487358 1.407606 3.401923 0.000000 21 H 3.355663 1.094056 3.341337 4.546465 2.243192 22 O 3.401236 2.501940 2.230721 4.432236 1.220847 23 H 2.257937 2.234470 3.347750 2.944320 3.349216 21 22 23 21 H 0.000000 22 O 2.921901 0.000000 23 H 2.714666 4.538680 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 6 0 -0.874379 0.775737 1.411944 2 6 0 -1.340494 1.378739 0.243522 3 6 0 -1.265209 -1.342654 0.353601 4 6 0 -0.821002 -0.625581 1.469040 5 1 0 -0.412036 1.389317 2.199321 6 1 0 -0.304696 -1.155007 2.282495 7 1 0 -1.082905 -2.426652 0.288440 8 1 0 -1.226355 2.470164 0.116074 9 6 0 -2.396746 -0.807251 -0.445765 10 1 0 -2.419003 -1.289283 -1.459113 11 1 0 -3.347634 -1.113872 0.074921 12 6 0 -2.372338 0.709380 -0.591417 13 1 0 -2.224166 0.987403 -1.669756 14 1 0 -3.377162 1.123007 -0.296136 15 6 0 0.259525 -0.701027 -1.030152 16 6 0 1.449506 -1.149043 -0.252836 17 6 0 0.285739 0.713155 -1.031158 18 8 0 2.164625 -0.022740 0.195590 19 8 0 1.907969 -2.235712 0.062742 20 6 0 1.477043 1.125055 -0.241622 21 1 0 -0.122803 1.384291 -1.792492 22 8 0 1.962750 2.196125 0.086044 23 1 0 -0.175860 -1.329802 -1.809690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551077 0.8622385 0.6540386 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 468.8319701660 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.022643 0.000950 0.000359 Ang= 2.60 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) = -0.506914744691E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 6 -0.000063534 0.006275704 -0.000073759 2 6 -0.005729626 0.000798893 -0.003258458 3 6 -0.004350235 -0.004607104 -0.002862529 4 6 0.007261548 -0.002090006 0.001567381 5 1 -0.001132819 0.000762357 -0.000289668 6 1 -0.000922968 -0.002770239 -0.000380538 7 1 -0.000148393 0.000664506 -0.000284552 8 1 0.000434189 0.001971833 0.000401600 9 6 0.002846418 -0.000827077 0.002301781 10 1 0.000248694 -0.000358158 0.000028977 11 1 0.000373247 -0.000186855 0.000246205 12 6 0.001793547 0.000503015 0.003717076 13 1 0.000269750 0.000344872 0.000966518 14 1 -0.000427485 0.000194057 0.000110917 15 6 0.000728816 -0.008244386 -0.002276191 16 6 0.000031258 0.002592997 0.000366913 17 6 -0.001282833 0.004224926 0.000699246 18 8 -0.000490553 0.000331331 0.001094385 19 8 0.000481611 0.000517951 -0.000135328 20 6 0.000055035 -0.002264685 -0.001065081 21 1 0.000241680 0.002041936 -0.001259398 22 8 0.000612796 -0.000445908 -0.000071484 23 1 -0.000830142 0.000570040 0.000455987 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244386 RMS 0.002272739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008222677 RMS 0.001237336 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 31 32 34 35 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 --- -0.06972 0.00063 0.00396 0.00783 0.00902 Eigenvalues --- 0.01017 0.01214 0.01548 0.01753 0.01943 Eigenvalues --- 0.02469 0.02637 0.03226 0.03356 0.03463 Eigenvalues --- 0.03601 0.03652 0.03758 0.03799 0.04058 Eigenvalues --- 0.04237 0.04518 0.04642 0.04829 0.06064 Eigenvalues --- 0.06392 0.06931 0.07262 0.07386 0.07502 Eigenvalues --- 0.09111 0.09455 0.10469 0.10615 0.12256 Eigenvalues --- 0.13148 0.13667 0.15867 0.17974 0.19628 Eigenvalues --- 0.27270 0.28457 0.30347 0.31606 0.31926 Eigenvalues --- 0.32110 0.32252 0.32351 0.32506 0.32964 Eigenvalues --- 0.33941 0.35275 0.36617 0.37257 0.39166 Eigenvalues --- 0.41101 0.43197 0.47370 0.48454 0.53435 Eigenvalues --- 0.56754 1.29176 1.37187 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.58020 0.47974 -0.23950 -0.15502 -0.15115 R7 D73 D83 D5 D67 1 -0.14219 0.13979 -0.13539 -0.12599 0.12370 RFO step: Lambda0=3.909398892D-05 Lambda=-1.50880323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344649 RMS(Int)= 0.00033905 Iteration 2 RMS(Cart)= 0.00038800 RMS(Int)= 0.00010540 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00226 0.00000 -0.00713 -0.00712 2.62909 R2 2.65222 -0.00822 0.00000 -0.01508 -0.01511 2.63711 R3 2.07887 0.00022 0.00000 0.00120 0.00120 2.08008 R4 2.08768 -0.00174 0.00000 -0.00501 -0.00501 2.08267 R5 2.80919 0.00291 0.00000 0.00929 0.00934 2.81853 R6 4.10225 0.00119 0.00000 -0.01841 -0.01848 4.08377 R7 2.64273 -0.00398 0.00000 -0.01249 -0.01253 2.63020 R8 2.08087 0.00072 0.00000 0.00235 0.00235 2.08322 R9 2.80675 0.00368 0.00000 0.01149 0.01155 2.81829 R10 4.07554 -0.00003 0.00000 -0.00025 -0.00023 4.07531 R11 2.07747 0.00019 0.00000 0.00273 0.00273 2.08021 R12 2.12098 -0.00004 0.00000 -0.00105 -0.00105 2.11993 R13 2.12904 0.00002 0.00000 -0.00046 -0.00046 2.12859 R14 2.87957 -0.00297 0.00000 -0.00368 -0.00357 2.87600 R15 2.12295 0.00005 0.00000 -0.00089 -0.00089 2.12206 R16 2.12789 0.00007 0.00000 -0.00076 -0.00076 2.12713 R17 2.81626 -0.00051 0.00000 -0.00253 -0.00253 2.81372 R18 2.67288 -0.00518 0.00000 -0.01586 -0.01596 2.65692 R19 2.06370 0.00009 0.00000 0.00212 0.00212 2.06581 R20 2.65978 0.00030 0.00000 0.00344 0.00345 2.66323 R21 2.30719 0.00022 0.00000 -0.00048 -0.00048 2.30670 R22 2.81070 0.00104 0.00000 0.00718 0.00718 2.81787 R23 2.06747 -0.00105 0.00000 -0.00261 -0.00261 2.06485 R24 2.65999 0.00062 0.00000 0.00333 0.00334 2.66333 R25 2.30707 0.00039 0.00000 -0.00077 -0.00077 2.30630 A1 2.06959 0.00029 0.00000 -0.00571 -0.00574 2.06385 A2 2.09302 0.00132 0.00000 0.02082 0.02083 2.11385 A3 2.10806 -0.00158 0.00000 -0.01467 -0.01465 2.09340 A4 2.08190 0.00085 0.00000 0.01429 0.01422 2.09612 A5 2.10333 0.00070 0.00000 0.00034 0.00008 2.10340 A6 1.67998 -0.00157 0.00000 -0.00035 -0.00037 1.67961 A7 2.03953 -0.00170 0.00000 -0.01990 -0.01969 2.01985 A8 1.72923 -0.00052 0.00000 -0.01469 -0.01447 1.71475 A9 1.62295 0.00252 0.00000 0.02914 0.02914 1.65209 A10 2.09368 0.00045 0.00000 0.00343 0.00335 2.09703 A11 2.07879 0.00017 0.00000 0.00305 0.00305 2.08184 A12 1.70585 -0.00154 0.00000 -0.01715 -0.01710 1.68875 A13 2.03660 -0.00068 0.00000 -0.00475 -0.00468 2.03192 A14 1.70910 -0.00041 0.00000 -0.00131 -0.00130 1.70780 A15 1.65695 0.00217 0.00000 0.01478 0.01469 1.67165 A16 2.05718 0.00129 0.00000 0.00461 0.00454 2.06171 A17 2.12798 -0.00361 0.00000 -0.03761 -0.03758 2.09040 A18 2.08568 0.00236 0.00000 0.03292 0.03297 2.11865 A19 1.92432 0.00087 0.00000 0.00171 0.00169 1.92602 A20 1.87146 0.00025 0.00000 -0.00097 -0.00082 1.87065 A21 1.98015 -0.00097 0.00000 -0.00168 -0.00191 1.97824 A22 1.85839 -0.00014 0.00000 0.00196 0.00193 1.86032 A23 1.91928 -0.00009 0.00000 0.00182 0.00199 1.92127 A24 1.90558 0.00013 0.00000 -0.00276 -0.00280 1.90279 A25 1.98842 -0.00181 0.00000 -0.00787 -0.00813 1.98028 A26 1.91361 0.00102 0.00000 0.00400 0.00416 1.91777 A27 1.88254 0.00070 0.00000 0.00023 0.00022 1.88275 A28 1.91790 0.00006 0.00000 0.00019 0.00022 1.91813 A29 1.90312 0.00049 0.00000 0.00230 0.00241 1.90554 A30 1.85303 -0.00036 0.00000 0.00181 0.00177 1.85479 A31 1.71168 -0.00059 0.00000 0.00900 0.00893 1.72062 A32 1.88706 0.00007 0.00000 0.00451 0.00433 1.89138 A33 1.57564 -0.00008 0.00000 -0.01811 -0.01804 1.55759 A34 1.86099 0.00130 0.00000 0.00888 0.00890 1.86989 A35 2.11481 -0.00117 0.00000 -0.01027 -0.01022 2.10459 A36 2.19266 0.00007 0.00000 0.00419 0.00413 2.19679 A37 1.90848 -0.00077 0.00000 -0.00792 -0.00803 1.90046 A38 2.34931 -0.00008 0.00000 0.00364 0.00369 2.35300 A39 2.02538 0.00085 0.00000 0.00429 0.00434 2.02972 A40 1.86738 -0.00074 0.00000 -0.00438 -0.00449 1.86288 A41 1.77564 -0.00027 0.00000 -0.00157 -0.00146 1.77418 A42 1.51155 0.00116 0.00000 0.03700 0.03718 1.54873 A43 1.86644 0.00079 0.00000 0.00182 0.00174 1.86818 A44 2.22296 -0.00066 0.00000 -0.02364 -0.02382 2.19914 A45 2.09279 -0.00029 0.00000 0.00561 0.00521 2.09799 A46 1.88113 -0.00009 0.00000 0.00555 0.00539 1.88652 A47 1.90743 -0.00123 0.00000 -0.00763 -0.00776 1.89967 A48 2.35193 0.00005 0.00000 -0.00102 -0.00096 2.35097 A49 2.02382 0.00117 0.00000 0.00863 0.00869 2.03250 D1 -2.95882 0.00019 0.00000 0.00345 0.00335 -2.95547 D2 0.55450 0.00099 0.00000 0.02371 0.02373 0.57823 D3 -1.14211 -0.00115 0.00000 -0.01038 -0.01035 -1.15246 D4 0.01480 0.00023 0.00000 0.00490 0.00481 0.01961 D5 -2.75507 0.00103 0.00000 0.02516 0.02520 -2.72987 D6 1.83151 -0.00111 0.00000 -0.00893 -0.00889 1.82262 D7 -0.02116 0.00012 0.00000 0.00254 0.00252 -0.01864 D8 2.95126 0.00059 0.00000 0.00541 0.00535 2.95661 D9 -2.99328 -0.00021 0.00000 -0.00247 -0.00245 -2.99574 D10 -0.02086 0.00026 0.00000 0.00040 0.00038 -0.02048 D11 -0.44483 -0.00038 0.00000 -0.04353 -0.04354 -0.48837 D12 -2.60221 0.00007 0.00000 -0.04116 -0.04115 -2.64336 D13 1.67045 -0.00043 0.00000 -0.04552 -0.04555 1.62490 D14 3.05979 -0.00011 0.00000 -0.03066 -0.03079 3.02900 D15 0.90241 0.00034 0.00000 -0.02829 -0.02840 0.87401 D16 -1.10811 -0.00015 0.00000 -0.03265 -0.03280 -1.14092 D17 1.28404 -0.00058 0.00000 -0.02626 -0.02622 1.25782 D18 -0.87334 -0.00014 0.00000 -0.02388 -0.02382 -0.89716 D19 -2.88386 -0.00063 0.00000 -0.02825 -0.02823 -2.91209 D20 1.06760 -0.00014 0.00000 -0.01459 -0.01458 1.05302 D21 -0.88721 -0.00064 0.00000 -0.01443 -0.01434 -0.90155 D22 -2.97910 -0.00057 0.00000 -0.02769 -0.02759 -3.00669 D23 -3.10282 0.00023 0.00000 -0.00315 -0.00315 -3.10596 D24 1.22555 -0.00027 0.00000 -0.00298 -0.00291 1.22265 D25 -0.86633 -0.00020 0.00000 -0.01624 -0.01616 -0.88249 D26 -1.04674 -0.00106 0.00000 -0.01955 -0.01952 -1.06626 D27 -3.00156 -0.00156 0.00000 -0.01938 -0.01928 -3.02084 D28 1.18974 -0.00148 0.00000 -0.03264 -0.03253 1.15721 D29 2.96032 -0.00023 0.00000 -0.00736 -0.00744 2.95288 D30 -0.01634 -0.00010 0.00000 -0.00316 -0.00321 -0.01955 D31 -0.59846 -0.00058 0.00000 -0.00389 -0.00388 -0.60234 D32 2.70807 -0.00045 0.00000 0.00032 0.00036 2.70843 D33 1.14828 0.00109 0.00000 0.00399 0.00389 1.15218 D34 -1.82837 0.00122 0.00000 0.00819 0.00813 -1.82025 D35 2.82224 -0.00028 0.00000 -0.01769 -0.01777 2.80447 D36 -1.44458 0.00015 0.00000 -0.01502 -0.01506 -1.45964 D37 0.66083 -0.00012 0.00000 -0.02017 -0.02029 0.64054 D38 -0.72315 -0.00036 0.00000 -0.01248 -0.01252 -0.73567 D39 1.29321 0.00007 0.00000 -0.00980 -0.00981 1.28340 D40 -2.88456 -0.00019 0.00000 -0.01496 -0.01504 -2.89960 D41 1.04726 0.00020 0.00000 -0.00704 -0.00714 1.04012 D42 3.06362 0.00063 0.00000 -0.00436 -0.00443 3.05919 D43 -1.11415 0.00037 0.00000 -0.00952 -0.00966 -1.12381 D44 0.99474 0.00117 0.00000 -0.01016 -0.01015 0.98459 D45 -0.93416 -0.00002 0.00000 -0.02467 -0.02473 -0.95889 D46 3.11642 -0.00008 0.00000 -0.02281 -0.02280 3.09362 D47 -1.13200 0.00119 0.00000 -0.00914 -0.00918 -1.14118 D48 -3.06090 0.00000 0.00000 -0.02365 -0.02376 -3.08466 D49 0.98969 -0.00006 0.00000 -0.02179 -0.02184 0.96785 D50 3.09429 0.00152 0.00000 -0.00704 -0.00718 3.08711 D51 1.16539 0.00032 0.00000 -0.02156 -0.02176 1.14363 D52 -1.06721 0.00027 0.00000 -0.01970 -0.01984 -1.08705 D53 -0.14107 0.00049 0.00000 0.03999 0.03983 -0.10124 D54 2.01399 0.00056 0.00000 0.03966 0.03956 2.05355 D55 -2.24486 0.00045 0.00000 0.04325 0.04320 -2.20166 D56 -2.30523 0.00013 0.00000 0.03757 0.03747 -2.26776 D57 -0.15017 0.00021 0.00000 0.03724 0.03721 -0.11296 D58 1.87417 0.00009 0.00000 0.04083 0.04084 1.91501 D59 1.94497 0.00028 0.00000 0.03577 0.03564 1.98060 D60 -2.18316 0.00035 0.00000 0.03543 0.03537 -2.14779 D61 -0.15882 0.00024 0.00000 0.03903 0.03901 -0.11982 D62 -1.95060 -0.00004 0.00000 0.00074 0.00080 -1.94980 D63 1.18727 -0.00006 0.00000 0.00414 0.00416 1.19144 D64 -0.00059 0.00016 0.00000 0.01142 0.01144 0.01084 D65 3.13728 0.00015 0.00000 0.01482 0.01480 -3.13111 D66 2.67016 0.00066 0.00000 0.01866 0.01866 2.68882 D67 -0.47516 0.00064 0.00000 0.02206 0.02202 -0.45313 D68 -0.07939 0.00016 0.00000 0.02488 0.02482 -0.05457 D69 1.81231 -0.00012 0.00000 0.02203 0.02201 1.83432 D70 -1.80627 -0.00049 0.00000 -0.01056 -0.01024 -1.81652 D71 -1.90485 0.00026 0.00000 0.00930 0.00924 -1.89561 D72 -0.01316 -0.00003 0.00000 0.00644 0.00643 -0.00672 D73 2.65145 -0.00040 0.00000 -0.02615 -0.02582 2.62563 D74 1.73461 0.00014 0.00000 0.00658 0.00640 1.74101 D75 -2.65688 -0.00014 0.00000 0.00373 0.00359 -2.65329 D76 0.00772 -0.00051 0.00000 -0.02886 -0.02866 -0.02094 D77 0.01493 -0.00024 0.00000 -0.02535 -0.02543 -0.01050 D78 -3.12372 -0.00022 0.00000 -0.02805 -0.02809 3.13137 D79 1.97844 -0.00079 0.00000 -0.02731 -0.02736 1.95108 D80 -1.16921 -0.00077 0.00000 -0.03221 -0.03235 -1.20155 D81 0.02292 -0.00013 0.00000 -0.02247 -0.02241 0.00051 D82 -3.12473 -0.00012 0.00000 -0.02737 -0.02740 3.13106 D83 -2.68419 0.00035 0.00000 0.01667 0.01701 -2.66718 D84 0.45135 0.00037 0.00000 0.01177 0.01202 0.46337 D85 -0.02321 0.00025 0.00000 0.02951 0.02953 0.00631 D86 3.12316 0.00024 0.00000 0.03341 0.03351 -3.12651 Item Value Threshold Converged? Maximum Force 0.008223 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.113227 0.001800 NO RMS Displacement 0.023462 0.001200 NO Predicted change in Energy=-7.751603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943698 1.434879 -0.336277 2 6 0 3.251473 1.139261 0.035112 3 6 0 2.501555 3.742252 -0.052001 4 6 0 1.560064 2.775425 -0.392673 5 1 0 1.273610 0.654670 -0.728529 6 1 0 0.595758 3.049319 -0.847481 7 1 0 2.299031 4.807196 -0.252374 8 1 0 3.639807 0.114054 -0.077928 9 6 0 3.496741 3.445998 1.018533 10 1 0 4.373741 4.141011 0.939140 11 1 0 2.999839 3.666645 2.005031 12 6 0 3.973466 2.000679 1.015555 13 1 0 5.077949 1.962899 0.816322 14 1 0 3.822501 1.559382 2.040011 15 6 0 3.843333 3.382181 -1.701462 16 6 0 2.881155 3.586311 -2.819291 17 6 0 4.192818 2.020331 -1.699150 18 8 0 2.656487 2.350909 -3.459210 19 8 0 2.279383 4.547050 -3.271896 20 6 0 3.439322 1.373985 -2.811815 21 1 0 5.145267 1.602230 -1.364533 22 8 0 3.372297 0.240099 -3.258229 23 1 0 4.471685 4.205276 -1.351130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391256 0.000000 3 C 2.390813 2.710263 0.000000 4 C 1.395499 2.391839 1.391839 0.000000 5 H 1.100730 2.174837 3.390974 2.166208 0.000000 6 H 2.164414 3.388232 2.178303 1.100797 2.491582 7 H 3.392023 3.800466 1.102394 2.166530 4.303683 8 H 2.165204 1.102103 3.802646 3.392240 2.512854 9 C 2.879592 2.519585 1.491377 2.488351 3.973166 10 H 3.854211 3.329753 2.155563 3.399313 4.954443 11 H 3.402637 3.214276 2.117873 2.935339 4.418622 12 C 2.503505 1.491504 2.517792 2.899629 3.484651 13 H 3.380949 2.150508 3.249290 3.807543 4.309411 14 H 3.031855 2.126545 3.299444 3.537701 3.870421 15 C 3.043736 2.897703 2.156559 2.700815 3.871614 16 C 3.416555 3.777937 2.797555 2.879461 3.943350 17 C 2.694201 2.161037 2.922069 3.034543 3.365845 18 O 3.331649 3.745982 3.683601 3.284206 3.499456 19 O 4.291404 4.847091 3.326378 3.456299 4.757197 20 C 2.892903 2.862757 3.755619 3.368664 3.089952 21 H 3.366803 2.399959 3.645771 3.895456 4.036348 22 O 3.464996 3.416019 4.827336 4.233613 3.312965 23 H 3.885323 3.579250 2.404899 3.382403 4.818933 6 7 8 9 10 6 H 0.000000 7 H 2.519012 0.000000 8 H 4.298166 4.884025 0.000000 9 C 3.472041 2.214176 3.510633 0.000000 10 H 4.319370 2.483532 4.217756 1.121817 0.000000 11 H 3.781207 2.624475 4.167636 1.126400 1.802430 12 C 3.997432 3.505413 2.205989 1.521914 2.178779 13 H 4.902916 4.117587 2.507223 2.177312 2.292414 14 H 4.579235 4.257263 2.570606 2.169990 2.860173 15 C 3.374438 2.552527 3.654852 2.742731 2.798202 16 C 3.065850 2.901464 4.488563 3.889413 4.081827 17 C 3.837057 3.666908 2.562826 3.146880 3.389777 18 O 3.399340 4.055233 4.171751 4.685662 5.049644 19 O 3.309922 3.030772 5.630599 4.593698 4.720597 20 C 3.840731 4.431472 3.016912 4.355239 4.753865 21 H 4.802025 4.428291 2.477182 3.434548 3.513910 22 O 4.627375 5.571844 3.194020 5.346398 5.817036 23 H 4.075869 2.507987 4.364764 2.672512 2.293264 11 12 13 14 15 11 H 0.000000 12 C 2.168515 0.000000 13 H 2.938421 1.122945 0.000000 14 H 2.262422 1.125630 1.798997 0.000000 15 C 3.811889 3.050847 3.142908 4.161929 0.000000 16 C 4.826451 4.291086 4.547423 5.348588 1.488959 17 C 4.225460 2.723624 2.667274 3.785622 1.405981 18 O 5.630896 4.677672 4.928914 5.676929 2.358347 19 O 5.398161 5.266514 5.587785 6.286790 2.503822 20 C 5.352705 3.914948 4.024338 4.870463 2.330013 21 H 4.496513 2.682666 2.211502 3.652734 2.230869 22 O 6.291411 4.661145 4.741229 5.478552 3.538090 23 H 3.704088 3.272563 3.177051 4.349946 1.093180 16 17 18 19 20 16 C 0.000000 17 C 2.329694 0.000000 18 O 1.409323 2.359535 0.000000 19 O 1.220656 3.538231 2.236142 0.000000 20 C 2.281665 1.491155 1.409372 3.409616 0.000000 21 H 3.343517 1.092673 3.337996 4.530264 2.248771 22 O 3.410429 2.504637 2.237922 4.443476 1.220440 23 H 2.251311 2.229993 3.343295 2.934679 3.348968 21 22 23 21 H 0.000000 22 O 2.930002 0.000000 23 H 2.688817 4.535230 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 6 0 -0.852327 0.746049 1.415930 2 6 0 -1.315702 1.372099 0.263133 3 6 0 -1.288154 -1.337272 0.326979 4 6 0 -0.826870 -0.648909 1.445278 5 1 0 -0.370628 1.321416 2.221240 6 1 0 -0.307635 -1.168987 2.264831 7 1 0 -1.121444 -2.423313 0.237566 8 1 0 -1.187490 2.459187 0.134940 9 6 0 -2.421869 -0.772863 -0.460635 10 1 0 -2.447058 -1.224841 -1.487063 11 1 0 -3.373418 -1.088235 0.053050 12 6 0 -2.390999 0.745561 -0.558918 13 1 0 -2.281565 1.056977 -1.632253 14 1 0 -3.378030 1.158878 -0.209660 15 6 0 0.260518 -0.689138 -1.026639 16 6 0 1.442882 -1.157239 -0.252110 17 6 0 0.292695 0.716469 -1.022670 18 8 0 2.155694 -0.034844 0.215138 19 8 0 1.898306 -2.249705 0.046396 20 6 0 1.492236 1.123836 -0.236097 21 1 0 -0.099223 1.370100 -1.805678 22 8 0 1.994756 2.192653 0.071440 23 1 0 -0.178012 -1.317562 -1.806266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597029 0.8587287 0.6508908 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 468.7409250069 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005265 -0.001162 0.004186 Ang= -0.78 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) = -0.512650742597E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 6 -0.001831772 -0.001202614 0.000241826 2 6 0.002932343 -0.001153980 0.000247048 3 6 0.001495321 0.002025046 0.000632587 4 6 -0.002679385 -0.000492029 -0.000682941 5 1 0.000649862 -0.000602948 -0.000084060 6 1 0.000244436 0.001133582 0.000153874 7 1 -0.000073872 -0.000021391 0.000063636 8 1 -0.000219645 -0.000453554 -0.000312547 9 6 -0.000328045 0.000449048 -0.000460471 10 1 0.000032428 -0.000105061 -0.000398160 11 1 0.000223013 0.000300285 0.000056358 12 6 0.000126807 -0.000247663 -0.000400465 13 1 0.000019797 -0.000100623 0.000123125 14 1 -0.000463151 -0.000079376 -0.000096126 15 6 -0.000455148 0.004149248 -0.000138908 16 6 -0.000349025 -0.000824873 0.000315887 17 6 0.000554465 -0.003426742 0.000055526 18 8 -0.000150311 -0.000636654 -0.000631105 19 8 0.000353408 -0.000290512 -0.000236571 20 6 0.000230938 0.001233139 0.001117964 21 1 0.000193027 -0.000448975 0.000335192 22 8 -0.000269889 0.000694536 -0.000169715 23 1 -0.000235602 0.000102113 0.000268046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149248 RMS 0.000997923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003023778 RMS 0.000526088 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 18 31 32 34 35 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 --- -0.07067 -0.00305 0.00400 0.00702 0.00824 Eigenvalues --- 0.01003 0.01207 0.01527 0.01764 0.01962 Eigenvalues --- 0.02497 0.02617 0.03266 0.03368 0.03452 Eigenvalues --- 0.03607 0.03640 0.03751 0.03794 0.04094 Eigenvalues --- 0.04227 0.04507 0.04667 0.04839 0.06073 Eigenvalues --- 0.06645 0.07004 0.07284 0.07493 0.07776 Eigenvalues --- 0.09196 0.09526 0.10497 0.10706 0.12305 Eigenvalues --- 0.13207 0.13732 0.15966 0.18840 0.19791 Eigenvalues --- 0.27379 0.28494 0.30372 0.31619 0.31917 Eigenvalues --- 0.32113 0.32252 0.32351 0.32563 0.32970 Eigenvalues --- 0.33946 0.35393 0.36604 0.37272 0.39220 Eigenvalues --- 0.41152 0.43376 0.47357 0.48464 0.53705 Eigenvalues --- 0.57315 1.29181 1.37205 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D84 R1 1 0.56331 0.48967 -0.23620 -0.16074 -0.15457 D73 D83 R7 D5 A42 1 0.14934 -0.14603 -0.13880 -0.13562 -0.12314 RFO step: Lambda0=3.213763624D-05 Lambda=-3.36682115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07440286 RMS(Int)= 0.00249944 Iteration 2 RMS(Cart)= 0.00329334 RMS(Int)= 0.00082263 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00082262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00202 0.00000 0.01118 0.01131 2.64041 R2 2.63711 0.00245 0.00000 0.01826 0.01913 2.65624 R3 2.08008 0.00006 0.00000 -0.00086 -0.00086 2.07921 R4 2.08267 0.00038 0.00000 0.00196 0.00196 2.08463 R5 2.81853 -0.00005 0.00000 -0.00412 -0.00409 2.81445 R6 4.08377 -0.00049 0.00000 -0.01873 -0.01867 4.06510 R7 2.63020 0.00230 0.00000 0.00336 0.00405 2.63424 R8 2.08322 -0.00002 0.00000 -0.00182 -0.00182 2.08140 R9 2.81829 -0.00026 0.00000 -0.00818 -0.00862 2.80967 R10 4.07531 -0.00026 0.00000 0.09704 0.09677 4.17207 R11 2.08021 0.00000 0.00000 -0.00069 -0.00069 2.07951 R12 2.11993 -0.00001 0.00000 0.00046 0.00046 2.12039 R13 2.12859 0.00001 0.00000 0.00092 0.00092 2.12950 R14 2.87600 0.00134 0.00000 0.00874 0.00821 2.88421 R15 2.12206 0.00000 0.00000 -0.00201 -0.00201 2.12004 R16 2.12713 0.00001 0.00000 0.00104 0.00104 2.12817 R17 2.81372 0.00008 0.00000 -0.00178 -0.00189 2.81184 R18 2.65692 0.00302 0.00000 0.01286 0.01215 2.66907 R19 2.06581 0.00003 0.00000 -0.00311 -0.00311 2.06270 R20 2.66323 0.00004 0.00000 -0.00057 -0.00025 2.66299 R21 2.30670 -0.00032 0.00000 -0.00051 -0.00051 2.30620 R22 2.81787 -0.00091 0.00000 -0.01086 -0.01099 2.80688 R23 2.06485 0.00044 0.00000 0.00378 0.00378 2.06863 R24 2.66333 -0.00034 0.00000 -0.00540 -0.00509 2.65824 R25 2.30630 -0.00057 0.00000 0.00039 0.00039 2.30669 A1 2.06385 -0.00014 0.00000 0.00029 -0.00090 2.06295 A2 2.11385 -0.00083 0.00000 -0.02220 -0.02162 2.09223 A3 2.09340 0.00094 0.00000 0.01994 0.02041 2.11381 A4 2.09612 -0.00030 0.00000 -0.00576 -0.00523 2.09089 A5 2.10340 -0.00026 0.00000 -0.01684 -0.01747 2.08594 A6 1.67961 0.00064 0.00000 0.03487 0.03447 1.71408 A7 2.01985 0.00058 0.00000 0.01649 0.01658 2.03643 A8 1.71475 0.00017 0.00000 -0.01494 -0.01415 1.70060 A9 1.65209 -0.00089 0.00000 -0.00526 -0.00558 1.64650 A10 2.09703 -0.00020 0.00000 0.00554 0.00554 2.10258 A11 2.08184 -0.00011 0.00000 0.01887 0.01780 2.09965 A12 1.68875 0.00068 0.00000 -0.00805 -0.00830 1.68045 A13 2.03192 0.00034 0.00000 -0.00619 -0.00626 2.02566 A14 1.70780 0.00003 0.00000 -0.00857 -0.00788 1.69992 A15 1.67165 -0.00081 0.00000 -0.02900 -0.02939 1.64226 A16 2.06171 -0.00030 0.00000 0.00044 -0.00017 2.06154 A17 2.09040 0.00134 0.00000 0.02643 0.02663 2.11703 A18 2.11865 -0.00106 0.00000 -0.02859 -0.02829 2.09036 A19 1.92602 -0.00019 0.00000 -0.00532 -0.00417 1.92185 A20 1.87065 -0.00012 0.00000 -0.00193 -0.00120 1.86944 A21 1.97824 0.00036 0.00000 0.01269 0.00958 1.98782 A22 1.86032 0.00006 0.00000 -0.00045 -0.00092 1.85939 A23 1.92127 -0.00004 0.00000 0.00229 0.00290 1.92417 A24 1.90279 -0.00009 0.00000 -0.00828 -0.00704 1.89575 A25 1.98028 0.00052 0.00000 0.00332 0.00064 1.98093 A26 1.91777 -0.00022 0.00000 0.00365 0.00430 1.92207 A27 1.88275 -0.00026 0.00000 -0.01185 -0.01091 1.87184 A28 1.91813 -0.00011 0.00000 0.00217 0.00288 1.92100 A29 1.90554 -0.00012 0.00000 -0.00666 -0.00585 1.89968 A30 1.85479 0.00016 0.00000 0.00946 0.00909 1.86388 A31 1.72062 0.00048 0.00000 0.06077 0.06177 1.78239 A32 1.89138 -0.00012 0.00000 -0.03557 -0.03752 1.85387 A33 1.55759 -0.00020 0.00000 -0.07477 -0.07291 1.48468 A34 1.86989 -0.00057 0.00000 -0.00299 -0.00272 1.86717 A35 2.10459 0.00037 0.00000 0.00131 0.00181 2.10640 A36 2.19679 0.00017 0.00000 0.03174 0.02895 2.22574 A37 1.90046 0.00034 0.00000 0.00729 0.00677 1.90723 A38 2.35300 0.00004 0.00000 -0.00084 -0.00075 2.35225 A39 2.02972 -0.00038 0.00000 -0.00644 -0.00633 2.02339 A40 1.86288 0.00030 0.00000 0.03709 0.03465 1.89754 A41 1.77418 0.00024 0.00000 -0.03705 -0.03540 1.73878 A42 1.54873 -0.00038 0.00000 0.02134 0.02162 1.57035 A43 1.86818 -0.00060 0.00000 -0.00891 -0.00892 1.85925 A44 2.19914 0.00029 0.00000 -0.00344 -0.00374 2.19540 A45 2.09799 0.00028 0.00000 -0.00065 -0.00047 2.09752 A46 1.88652 -0.00008 0.00000 -0.01173 -0.01172 1.87480 A47 1.89967 0.00091 0.00000 0.01627 0.01579 1.91546 A48 2.35097 0.00013 0.00000 -0.00011 0.00013 2.35109 A49 2.03250 -0.00104 0.00000 -0.01617 -0.01592 2.01658 D1 -2.95547 -0.00004 0.00000 0.00927 0.00958 -2.94589 D2 0.57823 -0.00023 0.00000 0.02361 0.02329 0.60152 D3 -1.15246 0.00049 0.00000 0.01184 0.01287 -1.13959 D4 0.01961 -0.00014 0.00000 -0.00220 -0.00207 0.01754 D5 -2.72987 -0.00033 0.00000 0.01214 0.01164 -2.71824 D6 1.82262 0.00039 0.00000 0.00037 0.00122 1.82384 D7 -0.01864 0.00003 0.00000 0.00867 0.00869 -0.00995 D8 2.95661 -0.00022 0.00000 -0.00553 -0.00604 2.95058 D9 -2.99574 0.00030 0.00000 0.02413 0.02466 -2.97108 D10 -0.02048 0.00005 0.00000 0.00993 0.00994 -0.01055 D11 -0.48837 -0.00009 0.00000 -0.10386 -0.10365 -0.59202 D12 -2.64336 -0.00016 0.00000 -0.11186 -0.11118 -2.75454 D13 1.62490 -0.00009 0.00000 -0.11846 -0.11817 1.50673 D14 3.02900 -0.00010 0.00000 -0.08573 -0.08596 2.94303 D15 0.87401 -0.00016 0.00000 -0.09373 -0.09350 0.78051 D16 -1.14092 -0.00010 0.00000 -0.10033 -0.10048 -1.24140 D17 1.25782 0.00006 0.00000 -0.06924 -0.07003 1.18780 D18 -0.89716 -0.00001 0.00000 -0.07724 -0.07756 -0.97472 D19 -2.91209 0.00006 0.00000 -0.08384 -0.08454 -2.99663 D20 1.05302 -0.00018 0.00000 -0.09839 -0.09968 0.95334 D21 -0.90155 0.00028 0.00000 -0.08625 -0.08645 -0.98800 D22 -3.00669 0.00006 0.00000 -0.08684 -0.08707 -3.09376 D23 -3.10596 -0.00030 0.00000 -0.09931 -0.10014 3.07709 D24 1.22265 0.00016 0.00000 -0.08716 -0.08690 1.13575 D25 -0.88249 -0.00006 0.00000 -0.08776 -0.08752 -0.97001 D26 -1.06626 0.00015 0.00000 -0.08596 -0.08654 -1.15280 D27 -3.02084 0.00061 0.00000 -0.07381 -0.07330 -3.09414 D28 1.15721 0.00038 0.00000 -0.07441 -0.07392 1.08329 D29 2.95288 0.00001 0.00000 -0.01277 -0.01308 2.93980 D30 -0.01955 0.00002 0.00000 -0.00388 -0.00404 -0.02359 D31 -0.60234 0.00017 0.00000 0.03539 0.03570 -0.56664 D32 2.70843 0.00018 0.00000 0.04427 0.04473 2.75316 D33 1.15218 -0.00040 0.00000 0.00098 0.00006 1.15224 D34 -1.82025 -0.00039 0.00000 0.00987 0.00910 -1.81115 D35 2.80447 -0.00002 0.00000 -0.10489 -0.10548 2.69899 D36 -1.45964 -0.00012 0.00000 -0.10927 -0.10941 -1.56905 D37 0.64054 -0.00009 0.00000 -0.11317 -0.11318 0.52736 D38 -0.73567 0.00001 0.00000 -0.05604 -0.05634 -0.79201 D39 1.28340 -0.00009 0.00000 -0.06043 -0.06026 1.22314 D40 -2.89960 -0.00006 0.00000 -0.06433 -0.06404 -2.96364 D41 1.04012 -0.00031 0.00000 -0.08238 -0.08165 0.95847 D42 3.05919 -0.00041 0.00000 -0.08676 -0.08557 2.97362 D43 -1.12381 -0.00038 0.00000 -0.09066 -0.08935 -1.21316 D44 0.98459 -0.00048 0.00000 -0.07973 -0.07944 0.90515 D45 -0.95889 -0.00003 0.00000 -0.09133 -0.08962 -1.04851 D46 3.09362 -0.00010 0.00000 -0.08642 -0.08783 3.00579 D47 -1.14118 -0.00044 0.00000 -0.08164 -0.08155 -1.22272 D48 -3.08466 0.00002 0.00000 -0.09324 -0.09173 3.10680 D49 0.96785 -0.00006 0.00000 -0.08832 -0.08994 0.87791 D50 3.08711 -0.00062 0.00000 -0.06763 -0.06808 3.01902 D51 1.14363 -0.00017 0.00000 -0.07923 -0.07827 1.06536 D52 -1.08705 -0.00024 0.00000 -0.07431 -0.07648 -1.16352 D53 -0.10124 0.00009 0.00000 0.14005 0.14041 0.03918 D54 2.05355 0.00010 0.00000 0.14887 0.14872 2.20228 D55 -2.20166 0.00017 0.00000 0.15766 0.15792 -2.04374 D56 -2.26776 0.00011 0.00000 0.13596 0.13655 -2.13121 D57 -0.11296 0.00012 0.00000 0.14478 0.14486 0.03190 D58 1.91501 0.00018 0.00000 0.15357 0.15406 2.06907 D59 1.98060 0.00011 0.00000 0.14001 0.14011 2.12071 D60 -2.14779 0.00012 0.00000 0.14882 0.14842 -1.99937 D61 -0.11982 0.00019 0.00000 0.15761 0.15762 0.03780 D62 -1.94980 0.00008 0.00000 0.01145 0.01280 -1.93700 D63 1.19144 0.00025 0.00000 0.04036 0.04182 1.23326 D64 0.01084 -0.00002 0.00000 -0.00402 -0.00417 0.00667 D65 -3.13111 0.00015 0.00000 0.02489 0.02485 -3.10626 D66 2.68882 -0.00004 0.00000 0.06256 0.06139 2.75020 D67 -0.45313 0.00013 0.00000 0.09147 0.09041 -0.36272 D68 -0.05457 0.00009 0.00000 0.10676 0.10622 0.05166 D69 1.83432 0.00024 0.00000 0.07696 0.07683 1.91115 D70 -1.81652 0.00022 0.00000 0.05065 0.05118 -1.76533 D71 -1.89561 -0.00016 0.00000 0.05395 0.05336 -1.84225 D72 -0.00672 -0.00001 0.00000 0.02414 0.02396 0.01724 D73 2.62563 -0.00003 0.00000 -0.00216 -0.00168 2.62395 D74 1.74101 -0.00019 0.00000 -0.00597 -0.00788 1.73314 D75 -2.65329 -0.00004 0.00000 -0.03578 -0.03727 -2.69056 D76 -0.02094 -0.00006 0.00000 -0.06208 -0.06292 -0.08385 D77 -0.01050 0.00005 0.00000 -0.01906 -0.01858 -0.02908 D78 3.13137 -0.00009 0.00000 -0.04193 -0.04149 3.08989 D79 1.95108 0.00026 0.00000 -0.01419 -0.01586 1.93522 D80 -1.20155 0.00014 0.00000 -0.01571 -0.01691 -1.21846 D81 0.00051 0.00004 0.00000 -0.03668 -0.03660 -0.03609 D82 3.13106 -0.00008 0.00000 -0.03820 -0.03764 3.09342 D83 -2.66718 0.00004 0.00000 -0.01143 -0.01175 -2.67892 D84 0.46337 -0.00009 0.00000 -0.01295 -0.01279 0.45058 D85 0.00631 -0.00006 0.00000 0.03405 0.03384 0.04016 D86 -3.12651 0.00004 0.00000 0.03519 0.03459 -3.09192 Item Value Threshold Converged? Maximum Force 0.003024 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.291472 0.001800 NO RMS Displacement 0.074415 0.001200 NO Predicted change in Energy=-1.690016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912077 1.451741 -0.337167 2 6 0 3.230759 1.135126 -0.000831 3 6 0 2.492373 3.755925 0.008991 4 6 0 1.533517 2.805426 -0.337891 5 1 0 1.251083 0.676323 -0.752393 6 1 0 0.571177 3.129655 -0.761833 7 1 0 2.302465 4.827811 -0.158770 8 1 0 3.608890 0.112486 -0.168589 9 6 0 3.549672 3.427341 1.001344 10 1 0 4.453551 4.069479 0.829058 11 1 0 3.148436 3.704284 2.017307 12 6 0 3.944585 1.953162 1.018682 13 1 0 5.054105 1.850347 0.888270 14 1 0 3.694250 1.521382 2.028225 15 6 0 3.804368 3.423273 -1.735210 16 6 0 2.850197 3.540764 -2.870896 17 6 0 4.207542 2.071041 -1.673383 18 8 0 2.681662 2.276271 -3.469622 19 8 0 2.233417 4.460527 -3.383696 20 6 0 3.516310 1.372674 -2.787254 21 1 0 5.174535 1.707270 -1.311577 22 8 0 3.526537 0.232915 -3.224091 23 1 0 4.349471 4.296816 -1.372947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397243 0.000000 3 C 2.401215 2.722847 0.000000 4 C 1.405621 2.405024 1.393980 0.000000 5 H 1.100273 2.166671 3.406531 2.187387 0.000000 6 H 2.189463 3.410374 2.162725 1.100432 2.545820 7 H 3.403245 3.810852 1.101430 2.171038 4.323499 8 H 2.168225 1.103141 3.814812 3.404081 2.493591 9 C 2.894188 2.521965 1.486813 2.499042 3.990890 10 H 3.830369 3.285477 2.148731 3.389130 4.926490 11 H 3.485123 3.268062 2.113390 2.993805 4.521033 12 C 2.494161 1.489341 2.525539 2.894804 3.467273 13 H 3.396016 2.150961 3.311620 3.848401 4.305007 14 H 2.962444 2.116858 3.242683 3.451962 3.796713 15 C 3.069564 2.927920 2.207765 2.736969 3.876974 16 C 3.415240 3.764199 2.909997 2.947963 3.905156 17 C 2.727299 2.151156 2.934454 3.077868 3.396190 18 O 3.329322 3.692727 3.784964 3.377275 3.462618 19 O 4.293878 4.847346 3.474744 3.536404 4.712636 20 C 2.929631 2.811071 3.814094 3.461737 3.123590 21 H 3.414440 2.413228 3.624207 3.925688 4.094999 22 O 3.525102 3.360190 4.892230 4.349724 3.388745 23 H 3.886924 3.623603 2.377210 3.350401 4.805525 6 7 8 9 10 6 H 0.000000 7 H 2.498955 0.000000 8 H 4.322379 4.892968 0.000000 9 C 3.474024 2.205154 3.515752 0.000000 10 H 4.299655 2.485567 4.167319 1.122061 0.000000 11 H 3.833547 2.591001 4.229796 1.126884 1.802395 12 C 3.991773 3.513766 2.215941 1.526256 2.184903 13 H 4.945313 4.187255 2.495147 2.182433 2.299721 14 H 4.486040 4.201486 2.611181 2.169808 2.916734 15 C 3.389277 2.591062 3.667946 2.748384 2.722957 16 C 3.132266 3.051578 4.430708 3.936543 4.066933 17 C 3.895477 3.677384 2.541402 3.070262 3.211929 18 O 3.537589 4.197129 4.054447 4.697653 4.983356 19 O 3.377637 3.246508 5.579812 4.693462 4.777993 20 C 3.982853 4.507806 2.907585 4.310016 4.607482 21 H 4.849361 4.394943 2.510180 3.308840 3.268358 22 O 4.815390 5.657527 3.058983 5.297093 5.657437 23 H 4.001404 2.438527 4.416736 2.651966 2.216155 11 12 13 14 15 11 H 0.000000 12 C 2.167379 0.000000 13 H 2.888491 1.121879 0.000000 14 H 2.250132 1.126179 1.804694 0.000000 15 C 3.819764 3.124869 3.304329 4.218147 0.000000 16 C 4.900022 4.341311 4.673976 5.365792 1.487961 17 C 4.172574 2.707445 2.706925 3.777234 1.412411 18 O 5.688892 4.673784 4.980073 5.641057 2.363105 19 O 5.529918 5.347514 5.746218 6.329416 2.502257 20 C 5.353087 3.873698 4.012787 4.821060 2.322655 21 H 4.378881 2.646384 2.207782 3.657879 2.236401 22 O 6.298064 4.597297 4.675581 5.410647 3.531620 23 H 3.645188 3.372912 3.405117 4.438505 1.091536 16 17 18 19 20 16 C 0.000000 17 C 2.331632 0.000000 18 O 1.409191 2.365778 0.000000 19 O 1.220387 3.540054 2.231430 0.000000 20 C 2.269651 1.485337 1.406681 3.396526 0.000000 21 H 3.346001 1.094673 3.345944 4.530373 2.244836 22 O 3.394709 2.499434 2.224726 4.423838 1.220649 23 H 2.250175 2.250440 3.355628 2.923628 3.353360 21 22 23 21 H 0.000000 22 O 2.923582 0.000000 23 H 2.718500 4.540842 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 6 0 -0.873834 0.650198 1.463530 2 6 0 -1.284986 1.347139 0.324444 3 6 0 -1.360030 -1.374067 0.266954 4 6 0 -0.907010 -0.754647 1.430686 5 1 0 -0.380722 1.188152 2.286966 6 1 0 -0.433167 -1.356272 2.220921 7 1 0 -1.227152 -2.457954 0.123145 8 1 0 -1.098456 2.431721 0.248244 9 6 0 -2.406688 -0.727788 -0.568178 10 1 0 -2.324906 -1.080163 -1.630329 11 1 0 -3.404159 -1.087603 -0.186797 12 6 0 -2.385872 0.797385 -0.514579 13 1 0 -2.326988 1.218252 -1.552855 14 1 0 -3.355974 1.159053 -0.071435 15 6 0 0.303650 -0.710005 -1.023557 16 6 0 1.495447 -1.127465 -0.236554 17 6 0 0.274182 0.702031 -1.009835 18 8 0 2.159455 0.018310 0.245226 19 8 0 2.008034 -2.198863 0.043996 20 6 0 1.462296 1.141943 -0.234535 21 1 0 -0.136303 1.341430 -1.797857 22 8 0 1.947261 2.224548 0.053141 23 1 0 -0.133102 -1.376916 -1.769163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562000 0.8459674 0.6454420 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 467.6866599793 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013133 0.004966 -0.005233 Ang= -1.72 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) = -0.508272297714E-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 6 0.005295358 0.004443285 -0.000028283 2 6 -0.007601512 0.001363518 0.000526010 3 6 -0.005254499 -0.005151986 -0.001638442 4 6 0.007555238 -0.000887734 0.000467468 5 1 -0.001186148 0.001480792 -0.000201906 6 1 -0.000464179 -0.002268017 0.000223243 7 1 -0.000872834 0.000047691 -0.000199846 8 1 -0.000135053 0.000596265 0.000522579 9 6 0.000700424 -0.002230821 0.001902705 10 1 0.000364892 -0.000438561 0.000079894 11 1 0.000485925 0.000323205 0.000079337 12 6 -0.000485556 0.002048263 -0.000038651 13 1 0.000075768 0.000266277 0.000496233 14 1 0.000577305 0.000018740 0.000123065 15 6 0.000717064 -0.007583796 0.001837964 16 6 -0.000770611 0.001627827 -0.000047752 17 6 0.001873607 0.011794433 -0.004123010 18 8 0.001464439 0.002710496 0.001461850 19 8 -0.000751785 0.001073125 0.000500777 20 6 -0.002213976 -0.006115493 -0.002802200 21 1 -0.001594043 -0.000136414 0.001300030 22 8 0.000775909 -0.002359759 0.000513708 23 1 0.001444268 -0.000621335 -0.000954773 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794433 RMS 0.002823522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006950855 RMS 0.001402318 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 17 29 35 36 37 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 --- -0.06913 0.00116 0.00382 0.00659 0.00840 Eigenvalues --- 0.01048 0.01231 0.01514 0.01773 0.02028 Eigenvalues --- 0.02485 0.02511 0.03260 0.03372 0.03453 Eigenvalues --- 0.03590 0.03646 0.03748 0.03797 0.04111 Eigenvalues --- 0.04222 0.04505 0.04668 0.04852 0.06024 Eigenvalues --- 0.06640 0.07002 0.07275 0.07486 0.07886 Eigenvalues --- 0.09193 0.09470 0.10487 0.10733 0.12235 Eigenvalues --- 0.13236 0.13823 0.16068 0.19345 0.19983 Eigenvalues --- 0.27242 0.28516 0.30361 0.31616 0.31915 Eigenvalues --- 0.32116 0.32252 0.32350 0.32563 0.32966 Eigenvalues --- 0.33950 0.35518 0.36581 0.37288 0.39224 Eigenvalues --- 0.41169 0.43401 0.47355 0.48444 0.53832 Eigenvalues --- 0.57511 1.29184 1.37240 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 -0.57382 -0.47583 0.22154 0.15767 0.15154 D73 R7 D83 D67 D5 1 -0.14314 0.13998 0.13885 -0.13479 0.13131 RFO step: Lambda0=3.158238982D-04 Lambda=-1.54007755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02516597 RMS(Int)= 0.00040036 Iteration 2 RMS(Cart)= 0.00038734 RMS(Int)= 0.00021305 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 -0.00593 0.00000 -0.00784 -0.00792 2.63248 R2 2.65624 -0.00695 0.00000 -0.01553 -0.01549 2.64075 R3 2.07921 -0.00025 0.00000 0.00081 0.00081 2.08002 R4 2.08463 -0.00068 0.00000 -0.00157 -0.00157 2.08306 R5 2.81445 0.00024 0.00000 0.00260 0.00264 2.81709 R6 4.06510 0.00185 0.00000 0.01386 0.01386 4.07895 R7 2.63424 -0.00601 0.00000 -0.00338 -0.00326 2.63098 R8 2.08140 0.00023 0.00000 0.00164 0.00164 2.08304 R9 2.80967 0.00130 0.00000 0.00687 0.00681 2.81648 R10 4.17207 0.00058 0.00000 -0.07577 -0.07578 4.09629 R11 2.07951 -0.00035 0.00000 0.00061 0.00061 2.08012 R12 2.12039 0.00003 0.00000 0.00087 0.00087 2.12126 R13 2.12950 -0.00002 0.00000 -0.00155 -0.00155 2.12795 R14 2.88421 -0.00401 0.00000 -0.00603 -0.00605 2.87816 R15 2.12004 -0.00001 0.00000 0.00069 0.00069 2.12074 R16 2.12817 -0.00003 0.00000 -0.00005 -0.00005 2.12812 R17 2.81184 -0.00030 0.00000 0.00249 0.00250 2.81434 R18 2.66907 -0.00633 0.00000 -0.00731 -0.00729 2.66177 R19 2.06270 -0.00009 0.00000 0.00238 0.00238 2.06508 R20 2.66299 0.00014 0.00000 -0.00019 -0.00022 2.66277 R21 2.30620 0.00098 0.00000 0.00030 0.00030 2.30650 R22 2.80688 0.00396 0.00000 0.00705 0.00706 2.81394 R23 2.06863 -0.00093 0.00000 -0.00313 -0.00313 2.06550 R24 2.65824 0.00142 0.00000 0.00409 0.00406 2.66230 R25 2.30669 0.00203 0.00000 -0.00006 -0.00006 2.30663 A1 2.06295 0.00084 0.00000 0.00030 0.00014 2.06310 A2 2.09223 0.00155 0.00000 0.01418 0.01425 2.10648 A3 2.11381 -0.00231 0.00000 -0.01311 -0.01307 2.10074 A4 2.09089 0.00054 0.00000 0.00292 0.00301 2.09390 A5 2.08594 0.00039 0.00000 0.00343 0.00347 2.08941 A6 1.71408 -0.00170 0.00000 -0.02081 -0.02087 1.69322 A7 2.03643 -0.00093 0.00000 -0.00591 -0.00602 2.03041 A8 1.70060 -0.00027 0.00000 0.00914 0.00928 1.70988 A9 1.64650 0.00201 0.00000 0.01113 0.01107 1.65758 A10 2.10258 0.00037 0.00000 -0.00754 -0.00770 2.09487 A11 2.09965 0.00009 0.00000 -0.00446 -0.00452 2.09512 A12 1.68045 -0.00149 0.00000 0.00520 0.00513 1.68558 A13 2.02566 -0.00047 0.00000 0.00236 0.00217 2.02783 A14 1.69992 -0.00020 0.00000 0.01134 0.01145 1.71137 A15 1.64226 0.00177 0.00000 0.01107 0.01104 1.65330 A16 2.06154 0.00088 0.00000 0.00207 0.00213 2.06367 A17 2.11703 -0.00269 0.00000 -0.01590 -0.01598 2.10105 A18 2.09036 0.00189 0.00000 0.01533 0.01530 2.10566 A19 1.92185 0.00059 0.00000 -0.00140 -0.00144 1.92041 A20 1.86944 0.00053 0.00000 0.00684 0.00688 1.87632 A21 1.98782 -0.00108 0.00000 -0.00490 -0.00500 1.98281 A22 1.85939 -0.00028 0.00000 -0.00178 -0.00177 1.85762 A23 1.92417 0.00004 0.00000 -0.00568 -0.00568 1.91849 A24 1.89575 0.00025 0.00000 0.00768 0.00771 1.90345 A25 1.98093 -0.00093 0.00000 0.00005 0.00007 1.98100 A26 1.92207 0.00065 0.00000 0.00048 0.00049 1.92257 A27 1.87184 0.00040 0.00000 0.00270 0.00266 1.87450 A28 1.92100 0.00016 0.00000 -0.00179 -0.00183 1.91917 A29 1.89968 0.00013 0.00000 0.00351 0.00353 1.90322 A30 1.86388 -0.00039 0.00000 -0.00512 -0.00512 1.85876 A31 1.78239 -0.00153 0.00000 -0.02830 -0.02819 1.75420 A32 1.85387 0.00001 0.00000 0.01872 0.01862 1.87249 A33 1.48468 0.00103 0.00000 0.05420 0.05478 1.53946 A34 1.86717 0.00130 0.00000 0.00027 0.00026 1.86743 A35 2.10640 -0.00072 0.00000 -0.00297 -0.00315 2.10325 A36 2.22574 -0.00054 0.00000 -0.02001 -0.02142 2.20432 A37 1.90723 -0.00089 0.00000 -0.00435 -0.00442 1.90281 A38 2.35225 -0.00038 0.00000 -0.00013 -0.00014 2.35211 A39 2.02339 0.00127 0.00000 0.00481 0.00480 2.02820 A40 1.89754 -0.00076 0.00000 -0.01492 -0.01519 1.88235 A41 1.73878 -0.00138 0.00000 -0.00054 -0.00029 1.73849 A42 1.57035 0.00029 0.00000 -0.01812 -0.01812 1.55223 A43 1.85925 0.00187 0.00000 0.00817 0.00803 1.86728 A44 2.19540 -0.00023 0.00000 0.00469 0.00435 2.19975 A45 2.09752 -0.00080 0.00000 0.00606 0.00590 2.10342 A46 1.87480 0.00125 0.00000 0.00930 0.00919 1.88398 A47 1.91546 -0.00351 0.00000 -0.01223 -0.01227 1.90318 A48 2.35109 0.00002 0.00000 0.00125 0.00127 2.35236 A49 2.01658 0.00348 0.00000 0.01100 0.01102 2.02760 D1 -2.94589 -0.00006 0.00000 -0.00793 -0.00791 -2.95380 D2 0.60152 0.00015 0.00000 -0.00779 -0.00778 0.59374 D3 -1.13959 -0.00128 0.00000 -0.00922 -0.00908 -1.14867 D4 0.01754 0.00020 0.00000 -0.00083 -0.00082 0.01671 D5 -2.71824 0.00040 0.00000 -0.00068 -0.00070 -2.71893 D6 1.82384 -0.00103 0.00000 -0.00212 -0.00199 1.82185 D7 -0.00995 0.00007 0.00000 0.01188 0.01189 0.00194 D8 2.95058 0.00083 0.00000 0.02296 0.02277 2.97334 D9 -2.97108 -0.00060 0.00000 0.00175 0.00192 -2.96916 D10 -0.01055 0.00016 0.00000 0.01283 0.01279 0.00225 D11 -0.59202 0.00049 0.00000 0.01005 0.01004 -0.58198 D12 -2.75454 0.00046 0.00000 0.01199 0.01202 -2.74252 D13 1.50673 0.00036 0.00000 0.01631 0.01635 1.52308 D14 2.94303 0.00036 0.00000 0.00826 0.00820 2.95123 D15 0.78051 0.00034 0.00000 0.01020 0.01018 0.79069 D16 -1.24140 0.00024 0.00000 0.01453 0.01451 -1.22689 D17 1.18780 -0.00022 0.00000 -0.00691 -0.00702 1.18078 D18 -0.97472 -0.00025 0.00000 -0.00498 -0.00504 -0.97976 D19 -2.99663 -0.00035 0.00000 -0.00065 -0.00071 -2.99735 D20 0.95334 0.00024 0.00000 0.03383 0.03362 0.98696 D21 -0.98800 -0.00099 0.00000 0.02974 0.02965 -0.95835 D22 -3.09376 -0.00009 0.00000 0.02718 0.02714 -3.06661 D23 3.07709 0.00032 0.00000 0.03411 0.03394 3.11103 D24 1.13575 -0.00091 0.00000 0.03001 0.02997 1.16572 D25 -0.97001 -0.00001 0.00000 0.02746 0.02746 -0.94255 D26 -1.15280 -0.00029 0.00000 0.03157 0.03145 -1.12135 D27 -3.09414 -0.00152 0.00000 0.02748 0.02748 -3.06666 D28 1.08329 -0.00062 0.00000 0.02492 0.02497 1.10826 D29 2.93980 -0.00004 0.00000 0.01286 0.01268 2.95248 D30 -0.02359 -0.00029 0.00000 0.00527 0.00513 -0.01846 D31 -0.56664 -0.00015 0.00000 -0.01730 -0.01732 -0.58396 D32 2.75316 -0.00041 0.00000 -0.02489 -0.02487 2.72829 D33 1.15224 0.00104 0.00000 -0.00202 -0.00217 1.15007 D34 -1.81115 0.00079 0.00000 -0.00960 -0.00972 -1.82087 D35 2.69899 -0.00063 0.00000 0.00475 0.00469 2.70368 D36 -1.56905 -0.00037 0.00000 0.00570 0.00565 -1.56340 D37 0.52736 -0.00035 0.00000 0.01704 0.01700 0.54436 D38 -0.79201 -0.00058 0.00000 -0.02606 -0.02613 -0.81814 D39 1.22314 -0.00031 0.00000 -0.02511 -0.02517 1.19797 D40 -2.96364 -0.00030 0.00000 -0.01377 -0.01382 -2.97746 D41 0.95847 0.00002 0.00000 -0.00727 -0.00717 0.95130 D42 2.97362 0.00029 0.00000 -0.00632 -0.00621 2.96741 D43 -1.21316 0.00030 0.00000 0.00502 0.00514 -1.20802 D44 0.90515 0.00121 0.00000 0.02357 0.02362 0.92877 D45 -1.04851 0.00039 0.00000 0.02807 0.02848 -1.02003 D46 3.00579 0.00064 0.00000 0.03056 0.02982 3.03562 D47 -1.22272 0.00120 0.00000 0.02780 0.02791 -1.19481 D48 3.10680 0.00038 0.00000 0.03230 0.03277 3.13957 D49 0.87791 0.00063 0.00000 0.03478 0.03412 0.91203 D50 3.01902 0.00138 0.00000 0.02172 0.02178 3.04081 D51 1.06536 0.00056 0.00000 0.02621 0.02664 1.09200 D52 -1.16352 0.00081 0.00000 0.02870 0.02799 -1.13553 D53 0.03918 -0.00017 0.00000 -0.01477 -0.01478 0.02440 D54 2.20228 0.00013 0.00000 -0.01547 -0.01549 2.18679 D55 -2.04374 -0.00017 0.00000 -0.02062 -0.02065 -2.06438 D56 -2.13121 -0.00018 0.00000 -0.00475 -0.00476 -2.13596 D57 0.03190 0.00012 0.00000 -0.00545 -0.00547 0.02643 D58 2.06907 -0.00019 0.00000 -0.01061 -0.01063 2.05844 D59 2.12071 -0.00001 0.00000 -0.00388 -0.00388 2.11683 D60 -1.99937 0.00028 0.00000 -0.00458 -0.00459 -2.00396 D61 0.03780 -0.00002 0.00000 -0.00973 -0.00975 0.02805 D62 -1.93700 0.00013 0.00000 -0.01293 -0.01287 -1.94987 D63 1.23326 -0.00014 0.00000 -0.02892 -0.02871 1.20455 D64 0.00667 -0.00003 0.00000 -0.00385 -0.00382 0.00285 D65 -3.10626 -0.00030 0.00000 -0.01984 -0.01967 -3.12592 D66 2.75020 -0.00002 0.00000 -0.05954 -0.06005 2.69016 D67 -0.36272 -0.00028 0.00000 -0.07553 -0.07589 -0.43861 D68 0.05166 -0.00043 0.00000 -0.03280 -0.03293 0.01872 D69 1.91115 -0.00148 0.00000 -0.03592 -0.03603 1.87512 D70 -1.76533 -0.00006 0.00000 0.00139 0.00152 -1.76382 D71 -1.84225 0.00075 0.00000 -0.00899 -0.00911 -1.85136 D72 0.01724 -0.00030 0.00000 -0.01211 -0.01221 0.00503 D73 2.62395 0.00111 0.00000 0.02520 0.02533 2.64928 D74 1.73314 0.00074 0.00000 0.04606 0.04536 1.77850 D75 -2.69056 -0.00031 0.00000 0.04293 0.04227 -2.64829 D76 -0.08385 0.00110 0.00000 0.08025 0.07981 -0.00404 D77 -0.02908 0.00035 0.00000 0.01900 0.01910 -0.00998 D78 3.08989 0.00054 0.00000 0.03156 0.03158 3.12147 D79 1.93522 -0.00019 0.00000 0.01086 0.01055 1.94577 D80 -1.21846 -0.00007 0.00000 0.01262 0.01249 -1.20597 D81 -0.03609 0.00061 0.00000 0.02478 0.02473 -0.01136 D82 3.09342 0.00072 0.00000 0.02654 0.02666 3.12008 D83 -2.67892 -0.00086 0.00000 -0.00945 -0.00969 -2.68862 D84 0.45058 -0.00074 0.00000 -0.00769 -0.00776 0.44283 D85 0.04016 -0.00065 0.00000 -0.02707 -0.02703 0.01313 D86 -3.09192 -0.00072 0.00000 -0.02842 -0.02852 -3.12044 Item Value Threshold Converged? Maximum Force 0.006951 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.123069 0.001800 NO RMS Displacement 0.025157 0.001200 NO Predicted change in Energy=-6.577179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932589 1.444783 -0.352720 2 6 0 3.242123 1.134835 0.007337 3 6 0 2.502478 3.746575 -0.022137 4 6 0 1.552005 2.789312 -0.366562 5 1 0 1.267506 0.673938 -0.771051 6 1 0 0.582959 3.089220 -0.793955 7 1 0 2.295453 4.815744 -0.192657 8 1 0 3.626584 0.112383 -0.140542 9 6 0 3.541609 3.432576 0.999115 10 1 0 4.448116 4.073977 0.835093 11 1 0 3.125599 3.720274 2.005188 12 6 0 3.943564 1.963813 1.028650 13 1 0 5.055119 1.868305 0.907165 14 1 0 3.694290 1.534841 2.039622 15 6 0 3.812595 3.416766 -1.717303 16 6 0 2.844960 3.559926 -2.840315 17 6 0 4.207785 2.065198 -1.684110 18 8 0 2.669954 2.305835 -3.458478 19 8 0 2.214607 4.489259 -3.318571 20 6 0 3.489842 1.374702 -2.790959 21 1 0 5.165678 1.684068 -1.320980 22 8 0 3.471108 0.233475 -3.223570 23 1 0 4.404454 4.272236 -1.382535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393050 0.000000 3 C 2.394223 2.714614 0.000000 4 C 1.397424 2.394492 1.392257 0.000000 5 H 1.100699 2.171964 3.395162 2.172408 0.000000 6 H 2.172639 3.396004 2.170800 1.100754 2.510521 7 H 3.394211 3.805953 1.102297 2.165499 4.306480 8 H 2.165624 1.102309 3.805914 3.394246 2.505620 9 C 2.892702 2.520502 1.490417 2.497476 3.989375 10 H 3.827720 3.283010 2.151172 3.388480 4.925063 11 H 3.487243 3.269478 2.121090 2.994677 4.521082 12 C 2.494313 1.490740 2.521730 2.889224 3.473325 13 H 3.393653 2.152818 3.302647 3.839589 4.311489 14 H 2.972373 2.120057 3.250082 3.457282 3.811865 15 C 3.047167 2.916681 2.167664 2.707114 3.859530 16 C 3.390336 3.761373 2.845040 2.895691 3.885761 17 C 2.708141 2.158488 2.915005 3.051793 3.378538 18 O 3.306183 3.702768 3.729908 3.323177 3.442704 19 O 4.259653 4.834213 3.391301 3.470334 4.684393 20 C 2.893952 2.819462 3.777174 3.410870 3.083808 21 H 3.383437 2.401280 3.610202 3.897577 4.064299 22 O 3.475067 3.362089 4.850699 4.286928 3.326367 23 H 3.894242 3.622988 2.396771 3.371606 4.812702 6 7 8 9 10 6 H 0.000000 7 H 2.505012 0.000000 8 H 4.307222 4.888377 0.000000 9 C 3.476579 2.210515 3.511370 0.000000 10 H 4.308478 2.498088 4.161851 1.122521 0.000000 11 H 3.833856 2.592242 4.227532 1.126063 1.800911 12 C 3.985235 3.513029 2.212528 1.523058 2.178263 13 H 4.938082 4.184825 2.494327 2.178557 2.288807 14 H 4.486160 4.207628 2.604052 2.169646 2.909701 15 C 3.374967 2.565815 3.666023 2.729947 2.711188 16 C 3.086390 2.981464 4.448063 3.904197 4.042645 17 C 3.870447 3.667008 2.556146 3.084349 3.230996 18 O 3.474036 4.135877 4.090852 4.679686 4.972216 19 O 3.316033 3.143957 5.590223 4.638957 4.734336 20 C 3.921424 4.474205 2.938854 4.313025 4.620890 21 H 4.822190 4.395304 2.496485 3.328321 3.297758 22 O 4.732834 5.618344 3.089320 5.298140 5.672455 23 H 4.043485 2.481752 4.410443 2.668667 2.226900 11 12 13 14 15 11 H 0.000000 12 C 2.169758 0.000000 13 H 2.891106 1.122246 0.000000 14 H 2.258476 1.126152 1.801531 0.000000 15 C 3.797503 3.109419 3.290811 4.203585 0.000000 16 C 4.856271 4.327054 4.667975 5.351272 1.489284 17 C 4.185848 2.727482 2.733395 3.796200 1.408550 18 O 5.662146 4.676898 4.993925 5.645600 2.360399 19 O 5.455608 5.316531 5.726671 6.295100 2.503570 20 C 5.351394 3.891315 4.045969 4.837557 2.329577 21 H 4.401301 2.663190 2.238481 3.671634 2.233864 22 O 6.294208 4.615047 4.716432 5.426284 3.538191 23 H 3.662895 3.369725 3.383042 4.439462 1.092793 16 17 18 19 20 16 C 0.000000 17 C 2.329874 0.000000 18 O 1.409076 2.360341 0.000000 19 O 1.220547 3.538403 2.234783 0.000000 20 C 2.278927 1.489074 1.408831 3.406620 0.000000 21 H 3.348574 1.093015 3.344267 4.535227 2.250549 22 O 3.406497 2.503565 2.234213 4.438414 1.220616 23 H 2.250451 2.236212 3.344363 2.931000 3.349011 21 22 23 21 H 0.000000 22 O 2.931831 0.000000 23 H 2.698493 4.535652 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 6 0 -0.842888 0.679488 1.442650 2 6 0 -1.293333 1.352836 0.309384 3 6 0 -1.315064 -1.361569 0.283581 4 6 0 -0.855417 -0.717816 1.429306 5 1 0 -0.340392 1.223645 2.256854 6 1 0 -0.364781 -1.286652 2.233894 7 1 0 -1.173834 -2.448590 0.167395 8 1 0 -1.133671 2.439394 0.214602 9 6 0 -2.402138 -0.748756 -0.531327 10 1 0 -2.338557 -1.111094 -1.591856 11 1 0 -3.382885 -1.124020 -0.124718 12 6 0 -2.401701 0.774025 -0.502282 13 1 0 -2.365778 1.177150 -1.549008 14 1 0 -3.370405 1.133321 -0.054245 15 6 0 0.282053 -0.705974 -1.027213 16 6 0 1.471956 -1.136575 -0.241924 17 6 0 0.274436 0.702552 -1.024146 18 8 0 2.154601 0.005817 0.221145 19 8 0 1.959498 -2.214474 0.058360 20 6 0 1.463459 1.142336 -0.243022 21 1 0 -0.147875 1.344991 -1.801068 22 8 0 1.944019 2.223912 0.055572 23 1 0 -0.134932 -1.353471 -1.802500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579425 0.8573133 0.6505499 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 468.5732471654 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004511 -0.003937 0.000191 Ang= 0.69 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) = -0.514883864658E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 6 -0.000152336 -0.000106107 -0.000328197 2 6 -0.000003949 -0.000006975 0.000571933 3 6 0.000232850 0.000227346 0.000156316 4 6 -0.000263715 -0.000115865 -0.000237750 5 1 -0.000060363 0.000102057 0.000019525 6 1 -0.000016504 -0.000177375 0.000033980 7 1 -0.000050946 0.000010073 -0.000058541 8 1 0.000063601 -0.000023271 0.000027472 9 6 0.000167565 0.000012938 0.000031523 10 1 0.000001109 0.000034704 0.000059494 11 1 -0.000037991 0.000005165 -0.000015923 12 6 -0.000071530 0.000066594 -0.000142597 13 1 0.000000932 -0.000002513 -0.000037410 14 1 0.000105405 -0.000045726 0.000004423 15 6 -0.000225058 -0.000319101 0.000304321 16 6 0.000117290 0.000063305 0.000045785 17 6 0.000281148 0.000542421 -0.000490647 18 8 0.000076876 0.000231255 0.000071499 19 8 -0.000054153 -0.000006086 0.000063357 20 6 -0.000208497 -0.000286341 -0.000238668 21 1 -0.000084333 -0.000098185 0.000148403 22 8 0.000053518 -0.000056469 0.000117442 23 1 0.000129081 -0.000051844 -0.000105739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571933 RMS 0.000174464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412091 RMS 0.000071885 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 17 27 29 31 32 35 36 37 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 --- -0.06574 0.00070 0.00369 0.00626 0.00834 Eigenvalues --- 0.01064 0.01224 0.01504 0.01767 0.02036 Eigenvalues --- 0.02494 0.02527 0.03285 0.03373 0.03455 Eigenvalues --- 0.03599 0.03648 0.03758 0.03807 0.04134 Eigenvalues --- 0.04220 0.04511 0.04671 0.04834 0.06033 Eigenvalues --- 0.06639 0.07004 0.07281 0.07492 0.07853 Eigenvalues --- 0.09202 0.09474 0.10471 0.10791 0.12265 Eigenvalues --- 0.13227 0.13811 0.16053 0.19334 0.20032 Eigenvalues --- 0.27251 0.28528 0.30383 0.31624 0.31930 Eigenvalues --- 0.32133 0.32252 0.32350 0.32561 0.32974 Eigenvalues --- 0.33948 0.35552 0.36601 0.37304 0.39246 Eigenvalues --- 0.41162 0.43453 0.47359 0.48486 0.53898 Eigenvalues --- 0.57557 1.29187 1.37257 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.58041 0.47690 -0.21921 -0.15420 -0.14344 D73 R7 D67 D5 D83 1 0.14114 -0.13832 0.13398 -0.13302 -0.13261 RFO step: Lambda0=1.379276921D-07 Lambda=-4.78064886D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01946578 RMS(Int)= 0.00018088 Iteration 2 RMS(Cart)= 0.00023352 RMS(Int)= 0.00004763 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00024 0.00000 0.00114 0.00116 2.63364 R2 2.64075 -0.00007 0.00000 -0.00062 -0.00057 2.64018 R3 2.08002 -0.00004 0.00000 -0.00041 -0.00041 2.07961 R4 2.08306 0.00004 0.00000 0.00020 0.00020 2.08327 R5 2.81709 -0.00006 0.00000 -0.00121 -0.00122 2.81587 R6 4.07895 0.00019 0.00000 0.00943 0.00942 4.08837 R7 2.63098 0.00041 0.00000 0.00350 0.00353 2.63451 R8 2.08304 0.00003 0.00000 0.00006 0.00006 2.08310 R9 2.81648 0.00009 0.00000 0.00068 0.00067 2.81715 R10 4.09629 -0.00004 0.00000 -0.01300 -0.01300 4.08329 R11 2.08012 -0.00005 0.00000 -0.00068 -0.00068 2.07945 R12 2.12126 0.00001 0.00000 -0.00040 -0.00040 2.12086 R13 2.12795 0.00000 0.00000 0.00025 0.00025 2.12820 R14 2.87816 0.00000 0.00000 -0.00010 -0.00013 2.87803 R15 2.12074 0.00001 0.00000 0.00054 0.00054 2.12127 R16 2.12812 0.00000 0.00000 -0.00011 -0.00011 2.12801 R17 2.81434 -0.00016 0.00000 -0.00088 -0.00089 2.81344 R18 2.66177 -0.00021 0.00000 0.00053 0.00047 2.66225 R19 2.06508 0.00000 0.00000 0.00026 0.00026 2.06534 R20 2.66277 -0.00004 0.00000 -0.00010 -0.00007 2.66269 R21 2.30650 0.00000 0.00000 0.00007 0.00007 2.30657 R22 2.81394 0.00018 0.00000 0.00170 0.00169 2.81564 R23 2.06550 0.00001 0.00000 0.00012 0.00012 2.06562 R24 2.66230 0.00009 0.00000 0.00076 0.00078 2.66309 R25 2.30663 0.00001 0.00000 -0.00024 -0.00024 2.30639 A1 2.06310 -0.00003 0.00000 0.00055 0.00048 2.06358 A2 2.10648 0.00013 0.00000 0.00144 0.00147 2.10795 A3 2.10074 -0.00010 0.00000 -0.00173 -0.00169 2.09905 A4 2.09390 -0.00004 0.00000 -0.00150 -0.00148 2.09242 A5 2.08941 0.00011 0.00000 0.00549 0.00541 2.09482 A6 1.69322 -0.00005 0.00000 -0.00494 -0.00495 1.68827 A7 2.03041 -0.00004 0.00000 -0.00096 -0.00093 2.02948 A8 1.70988 0.00002 0.00000 0.00201 0.00205 1.71193 A9 1.65758 -0.00003 0.00000 -0.00460 -0.00462 1.65296 A10 2.09487 -0.00002 0.00000 -0.00078 -0.00076 2.09411 A11 2.09512 0.00005 0.00000 -0.00387 -0.00395 2.09118 A12 1.68558 -0.00003 0.00000 0.00439 0.00439 1.68997 A13 2.02783 -0.00001 0.00000 0.00224 0.00228 2.03011 A14 1.71137 0.00002 0.00000 -0.00176 -0.00172 1.70965 A15 1.65330 -0.00003 0.00000 0.00356 0.00353 1.65683 A16 2.06367 -0.00006 0.00000 -0.00107 -0.00113 2.06254 A17 2.10105 -0.00014 0.00000 -0.00234 -0.00232 2.09873 A18 2.10566 0.00021 0.00000 0.00363 0.00366 2.10931 A19 1.92041 0.00000 0.00000 0.00133 0.00140 1.92181 A20 1.87632 0.00001 0.00000 -0.00203 -0.00197 1.87436 A21 1.98281 -0.00004 0.00000 -0.00064 -0.00088 1.98193 A22 1.85762 -0.00002 0.00000 0.00050 0.00046 1.85808 A23 1.91849 0.00003 0.00000 0.00114 0.00120 1.91969 A24 1.90345 0.00002 0.00000 -0.00030 -0.00023 1.90323 A25 1.98100 0.00004 0.00000 0.00139 0.00116 1.98216 A26 1.92257 -0.00001 0.00000 -0.00144 -0.00137 1.92120 A27 1.87450 -0.00003 0.00000 0.00140 0.00147 1.87597 A28 1.91917 -0.00001 0.00000 -0.00069 -0.00064 1.91854 A29 1.90322 0.00002 0.00000 0.00099 0.00106 1.90428 A30 1.85876 -0.00002 0.00000 -0.00177 -0.00180 1.85696 A31 1.75420 -0.00009 0.00000 -0.01099 -0.01091 1.74329 A32 1.87249 0.00008 0.00000 0.00751 0.00738 1.87987 A33 1.53946 0.00003 0.00000 0.00687 0.00693 1.54638 A34 1.86743 0.00006 0.00000 0.00002 0.00003 1.86746 A35 2.10325 -0.00003 0.00000 0.00115 0.00117 2.10442 A36 2.20432 -0.00005 0.00000 -0.00349 -0.00352 2.20080 A37 1.90281 0.00000 0.00000 -0.00020 -0.00023 1.90258 A38 2.35211 -0.00002 0.00000 -0.00002 -0.00001 2.35211 A39 2.02820 0.00002 0.00000 0.00024 0.00026 2.02846 A40 1.88235 -0.00004 0.00000 -0.00693 -0.00708 1.87527 A41 1.73849 -0.00005 0.00000 0.00892 0.00900 1.74750 A42 1.55223 -0.00003 0.00000 -0.00653 -0.00649 1.54574 A43 1.86728 0.00006 0.00000 0.00077 0.00077 1.86806 A44 2.19975 -0.00001 0.00000 0.00216 0.00214 2.20189 A45 2.10342 0.00000 0.00000 -0.00007 -0.00006 2.10336 A46 1.88398 0.00006 0.00000 0.00146 0.00146 1.88545 A47 1.90318 -0.00019 0.00000 -0.00201 -0.00204 1.90115 A48 2.35236 -0.00006 0.00000 -0.00019 -0.00018 2.35219 A49 2.02760 0.00025 0.00000 0.00220 0.00221 2.02981 D1 -2.95380 0.00000 0.00000 0.00085 0.00085 -2.95295 D2 0.59374 -0.00006 0.00000 -0.00737 -0.00740 0.58633 D3 -1.14867 -0.00002 0.00000 -0.00024 -0.00018 -1.14885 D4 0.01671 0.00003 0.00000 0.00241 0.00240 0.01911 D5 -2.71893 -0.00003 0.00000 -0.00582 -0.00585 -2.72479 D6 1.82185 0.00001 0.00000 0.00132 0.00137 1.82321 D7 0.00194 0.00001 0.00000 -0.00495 -0.00495 -0.00301 D8 2.97334 0.00007 0.00000 -0.00320 -0.00321 2.97013 D9 -2.96916 -0.00004 0.00000 -0.00682 -0.00681 -2.97597 D10 0.00225 0.00001 0.00000 -0.00507 -0.00507 -0.00283 D11 -0.58198 0.00005 0.00000 0.03121 0.03123 -0.55076 D12 -2.74252 0.00004 0.00000 0.03222 0.03226 -2.71026 D13 1.52308 0.00008 0.00000 0.03429 0.03430 1.55738 D14 2.95123 -0.00001 0.00000 0.02348 0.02345 2.97469 D15 0.79069 -0.00002 0.00000 0.02448 0.02449 0.81518 D16 -1.22689 0.00002 0.00000 0.02655 0.02653 -1.20036 D17 1.18078 0.00000 0.00000 0.02378 0.02372 1.20450 D18 -0.97976 -0.00001 0.00000 0.02478 0.02476 -0.95501 D19 -2.99735 0.00003 0.00000 0.02685 0.02680 -2.97055 D20 0.98696 0.00012 0.00000 0.02339 0.02333 1.01029 D21 -0.95835 0.00008 0.00000 0.02101 0.02100 -0.93735 D22 -3.06661 0.00009 0.00000 0.02159 0.02158 -3.04503 D23 3.11103 0.00007 0.00000 0.02111 0.02108 3.13210 D24 1.16572 0.00003 0.00000 0.01873 0.01874 1.18446 D25 -0.94255 0.00004 0.00000 0.01931 0.01933 -0.92322 D26 -1.12135 0.00002 0.00000 0.01954 0.01953 -1.10181 D27 -3.06666 -0.00001 0.00000 0.01715 0.01720 -3.04946 D28 1.10826 -0.00001 0.00000 0.01773 0.01778 1.12605 D29 2.95248 0.00001 0.00000 0.00078 0.00077 2.95324 D30 -0.01846 -0.00001 0.00000 -0.00037 -0.00037 -0.01883 D31 -0.58396 0.00005 0.00000 -0.00569 -0.00566 -0.58962 D32 2.72829 0.00003 0.00000 -0.00683 -0.00680 2.72149 D33 1.15007 0.00001 0.00000 0.00032 0.00027 1.15035 D34 -1.82087 -0.00001 0.00000 -0.00082 -0.00086 -1.82173 D35 2.70368 -0.00002 0.00000 0.03191 0.03187 2.73555 D36 -1.56340 -0.00003 0.00000 0.03207 0.03206 -1.53134 D37 0.54436 -0.00003 0.00000 0.02987 0.02986 0.57422 D38 -0.81814 0.00002 0.00000 0.02509 0.02507 -0.79307 D39 1.19797 0.00001 0.00000 0.02525 0.02526 1.22323 D40 -2.97746 0.00001 0.00000 0.02305 0.02306 -2.95439 D41 0.95130 0.00003 0.00000 0.02536 0.02538 0.97668 D42 2.96741 0.00001 0.00000 0.02552 0.02557 2.99298 D43 -1.20802 0.00002 0.00000 0.02332 0.02337 -1.18465 D44 0.92877 0.00005 0.00000 0.02022 0.02022 0.94899 D45 -1.02003 -0.00001 0.00000 0.02226 0.02232 -0.99772 D46 3.03562 0.00002 0.00000 0.02194 0.02193 3.05755 D47 -1.19481 0.00007 0.00000 0.02037 0.02035 -1.17446 D48 3.13957 0.00002 0.00000 0.02241 0.02244 -3.12117 D49 0.91203 0.00005 0.00000 0.02209 0.02206 0.93409 D50 3.04081 0.00009 0.00000 0.01765 0.01760 3.05840 D51 1.09200 0.00004 0.00000 0.01969 0.01969 1.11170 D52 -1.13553 0.00006 0.00000 0.01937 0.01931 -1.11622 D53 0.02440 -0.00003 0.00000 -0.04012 -0.04012 -0.01572 D54 2.18679 -0.00002 0.00000 -0.04153 -0.04156 2.14523 D55 -2.06438 -0.00004 0.00000 -0.04348 -0.04347 -2.10786 D56 -2.13596 -0.00003 0.00000 -0.04227 -0.04224 -2.17820 D57 0.02643 -0.00002 0.00000 -0.04368 -0.04368 -0.01725 D58 2.05844 -0.00003 0.00000 -0.04563 -0.04559 2.01285 D59 2.11683 -0.00003 0.00000 -0.04334 -0.04335 2.07349 D60 -2.00396 -0.00003 0.00000 -0.04475 -0.04478 -2.04874 D61 0.02805 -0.00004 0.00000 -0.04670 -0.04670 -0.01865 D62 -1.94987 -0.00005 0.00000 0.00441 0.00450 -1.94537 D63 1.20455 -0.00007 0.00000 0.00218 0.00226 1.20681 D64 0.00285 0.00002 0.00000 0.00820 0.00818 0.01103 D65 -3.12592 0.00000 0.00000 0.00597 0.00595 -3.11998 D66 2.69016 -0.00003 0.00000 0.00266 0.00265 2.69281 D67 -0.43861 -0.00005 0.00000 0.00044 0.00041 -0.43820 D68 0.01872 -0.00004 0.00000 -0.02619 -0.02619 -0.00747 D69 1.87512 -0.00009 0.00000 -0.01865 -0.01864 1.85648 D70 -1.76382 0.00003 0.00000 -0.01292 -0.01287 -1.77669 D71 -1.85136 0.00000 0.00000 -0.01694 -0.01696 -1.86833 D72 0.00503 -0.00004 0.00000 -0.00940 -0.00941 -0.00438 D73 2.64928 0.00008 0.00000 -0.00367 -0.00364 2.64564 D74 1.77850 0.00005 0.00000 -0.01264 -0.01270 1.76581 D75 -2.64829 0.00000 0.00000 -0.00510 -0.00514 -2.65343 D76 -0.00404 0.00012 0.00000 0.00063 0.00063 -0.00341 D77 -0.00998 0.00000 0.00000 -0.00335 -0.00332 -0.01330 D78 3.12147 0.00002 0.00000 -0.00159 -0.00155 3.11991 D79 1.94577 0.00001 0.00000 0.00395 0.00386 1.94962 D80 -1.20597 0.00002 0.00000 0.00370 0.00362 -1.20236 D81 -0.01136 0.00005 0.00000 0.00772 0.00773 -0.00363 D82 3.12008 0.00006 0.00000 0.00746 0.00749 3.12757 D83 -2.68862 -0.00006 0.00000 0.00162 0.00162 -2.68699 D84 0.44283 -0.00004 0.00000 0.00136 0.00138 0.44421 D85 0.01313 -0.00003 0.00000 -0.00255 -0.00257 0.01056 D86 -3.12044 -0.00004 0.00000 -0.00233 -0.00237 -3.12281 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.080155 0.001800 NO RMS Displacement 0.019462 0.001200 NO Predicted change in Energy=-2.480099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935319 1.438136 -0.346792 2 6 0 3.245413 1.133904 0.018439 3 6 0 2.501003 3.744009 -0.034029 4 6 0 1.552228 2.781399 -0.375779 5 1 0 1.270417 0.662758 -0.756369 6 1 0 0.584312 3.072514 -0.810818 7 1 0 2.292983 4.811246 -0.215303 8 1 0 3.630430 0.110131 -0.119306 9 6 0 3.527746 3.437551 1.002444 10 1 0 4.425320 4.096770 0.863267 11 1 0 3.086540 3.706279 2.003165 12 6 0 3.953795 1.975520 1.023558 13 1 0 5.064030 1.898456 0.876887 14 1 0 3.736706 1.542963 2.040345 15 6 0 3.822942 3.408109 -1.709925 16 6 0 2.859009 3.572193 -2.832631 17 6 0 4.204563 2.052133 -1.689627 18 8 0 2.664411 2.323930 -3.456616 19 8 0 2.242737 4.513560 -3.305770 20 6 0 3.471525 1.375845 -2.796561 21 1 0 5.158554 1.655897 -1.332245 22 8 0 3.433837 0.236483 -3.232491 23 1 0 4.427158 4.252257 -1.368117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393662 0.000000 3 C 2.394758 2.714690 0.000000 4 C 1.397124 2.395104 1.394125 0.000000 5 H 1.100481 2.173226 3.395618 2.170923 0.000000 6 H 2.170653 3.395193 2.174399 1.100395 2.506119 7 H 3.394567 3.805864 1.102329 2.166737 4.306779 8 H 2.165351 1.102417 3.806303 3.394168 2.506174 9 C 2.890315 2.520866 1.490770 2.496538 3.986029 10 H 3.838317 3.299165 2.152342 3.394126 4.936504 11 H 3.462958 3.252921 2.120008 2.978068 4.491809 12 C 2.498176 1.490097 2.521240 2.893979 3.477356 13 H 3.390887 2.151474 3.287087 3.831646 4.311145 14 H 2.992391 2.120567 3.267199 3.484727 3.831312 15 C 3.049926 2.914239 2.160783 2.707186 3.868023 16 C 3.403939 3.771360 2.826635 2.892949 3.911432 17 C 2.707336 2.163470 2.916431 3.048427 3.377950 18 O 3.314696 3.718834 3.709101 3.307232 3.463242 19 O 4.278819 4.845389 3.370935 3.473043 4.719484 20 C 2.892262 2.834411 3.765860 3.394035 3.084762 21 H 3.377541 2.399361 3.620519 3.897072 4.054081 22 O 3.466523 3.377782 4.837672 4.263549 3.315611 23 H 3.895079 3.611535 2.397536 3.378369 4.819103 6 7 8 9 10 6 H 0.000000 7 H 2.509459 0.000000 8 H 4.304967 4.888605 0.000000 9 C 3.476345 2.212371 3.512917 0.000000 10 H 4.313352 2.494123 4.182175 1.122310 0.000000 11 H 3.818547 2.602361 4.211055 1.126198 1.801161 12 C 3.990207 3.512039 2.211420 1.522990 2.178929 13 H 4.928959 4.166044 2.499143 2.178244 2.289262 14 H 4.517328 4.225394 2.593915 2.170337 2.895104 15 C 3.377831 2.558020 3.666578 2.728545 2.731013 16 C 3.084097 2.950600 4.465770 3.895271 4.048231 17 C 3.862603 3.666125 2.562599 3.102372 3.278192 18 O 3.447817 4.102537 4.119677 4.676399 4.990506 19 O 3.324421 3.105177 5.609762 4.622743 4.724220 20 C 3.893311 4.455764 2.965633 4.322757 4.659130 21 H 4.816886 4.406278 2.489132 3.359256 3.363892 22 O 4.693332 5.597626 3.121944 5.309456 5.714900 23 H 4.058305 2.489207 4.399036 2.663127 2.236796 11 12 13 14 15 11 H 0.000000 12 C 2.169629 0.000000 13 H 2.906406 1.122529 0.000000 14 H 2.259211 1.126094 1.800499 0.000000 15 C 3.797135 3.088911 3.242059 4.189359 0.000000 16 C 4.843002 4.314872 4.628610 5.351077 1.488811 17 C 4.197963 2.725827 2.710958 3.793526 1.408800 18 O 5.647857 4.675025 4.971764 5.654759 2.359781 19 O 5.435853 5.302118 5.682700 6.295819 2.503156 20 C 5.349440 3.896858 4.037748 4.847051 2.331173 21 H 4.429704 2.665223 2.224417 3.661798 2.235341 22 O 6.290643 4.626938 4.722993 5.440718 3.539607 23 H 3.668909 3.335823 3.314518 4.408470 1.092930 16 17 18 19 20 16 C 0.000000 17 C 2.329711 0.000000 18 O 1.409037 2.359701 0.000000 19 O 1.220583 3.538262 2.234959 0.000000 20 C 2.280444 1.489971 1.409245 3.408001 0.000000 21 H 3.348322 1.093080 3.343646 4.534648 2.251381 22 O 3.408412 2.504202 2.235997 4.440436 1.220491 23 H 2.250862 2.234606 3.344779 2.931633 3.350736 21 22 23 21 H 0.000000 22 O 2.932630 0.000000 23 H 2.697650 4.537512 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 6 0 -0.849336 0.707078 1.433351 2 6 0 -1.307531 1.358572 0.289713 3 6 0 -1.299000 -1.356069 0.303708 4 6 0 -0.842969 -0.690014 1.440365 5 1 0 -0.356343 1.268068 2.241626 6 1 0 -0.342578 -1.237988 2.252893 7 1 0 -1.144192 -2.442790 0.202710 8 1 0 -1.160778 2.445739 0.180829 9 6 0 -2.402523 -0.767476 -0.507582 10 1 0 -2.363317 -1.163154 -1.557096 11 1 0 -3.373951 -1.128282 -0.066598 12 6 0 -2.399799 0.755414 -0.524866 13 1 0 -2.341013 1.125854 -1.582878 14 1 0 -3.377443 1.130498 -0.110604 15 6 0 0.275825 -0.704892 -1.024779 16 6 0 1.465802 -1.140919 -0.243504 17 6 0 0.278739 0.703902 -1.027768 18 8 0 2.152939 -0.001597 0.220364 19 8 0 1.949530 -2.221117 0.054832 20 6 0 1.467801 1.139523 -0.242671 21 1 0 -0.138981 1.348067 -1.805833 22 8 0 1.950535 2.219318 0.058345 23 1 0 -0.147487 -1.349561 -1.799184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571099 0.8582061 0.6509890 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 468.6047621010 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004258 -0.000247 -0.000061 Ang= 0.49 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) = -0.514955304525E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 6 0.000545808 0.000189687 0.000230210 2 6 -0.000591267 -0.000027082 -0.000648318 3 6 -0.000482280 -0.000739306 -0.000325618 4 6 0.000826199 0.000327070 0.000329843 5 1 0.000059552 -0.000161605 -0.000018989 6 1 -0.000037306 0.000255383 0.000010574 7 1 -0.000040703 -0.000029290 0.000076472 8 1 0.000061826 0.000047384 0.000028791 9 6 -0.000316328 0.000025047 -0.000033191 10 1 0.000026062 -0.000054678 -0.000053087 11 1 0.000055782 0.000051567 0.000008806 12 6 0.000093293 0.000120717 0.000186180 13 1 0.000002699 -0.000027016 0.000017149 14 1 -0.000060927 0.000060222 0.000027772 15 6 0.000181321 -0.000287102 0.000123644 16 6 -0.000067449 -0.000244894 -0.000063845 17 6 -0.000373749 -0.000371868 0.000121843 18 8 0.000026182 -0.000319406 -0.000238960 19 8 -0.000050405 -0.000051331 0.000015986 20 6 0.000270619 0.000990766 0.000494388 21 1 -0.000104930 0.000050451 -0.000127039 22 8 -0.000104998 0.000169982 -0.000037929 23 1 0.000081000 0.000025304 -0.000124683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990766 RMS 0.000276747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005764 RMS 0.000143790 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 17 29 31 32 34 35 37 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 --- -0.06554 0.00103 0.00297 0.00775 0.00839 Eigenvalues --- 0.01081 0.01223 0.01501 0.01767 0.02032 Eigenvalues --- 0.02493 0.02550 0.03281 0.03374 0.03457 Eigenvalues --- 0.03609 0.03652 0.03763 0.03800 0.04138 Eigenvalues --- 0.04216 0.04511 0.04672 0.04823 0.06032 Eigenvalues --- 0.06641 0.07003 0.07283 0.07495 0.07865 Eigenvalues --- 0.09201 0.09484 0.10453 0.10837 0.12273 Eigenvalues --- 0.13224 0.13818 0.16048 0.19357 0.20050 Eigenvalues --- 0.27333 0.28529 0.30388 0.31629 0.31936 Eigenvalues --- 0.32146 0.32252 0.32351 0.32561 0.32977 Eigenvalues --- 0.33952 0.35569 0.36615 0.37314 0.39255 Eigenvalues --- 0.41167 0.43473 0.47361 0.48517 0.53967 Eigenvalues --- 0.57652 1.29190 1.37272 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.57877 0.47914 -0.21949 -0.15351 -0.14395 D73 R7 D5 D83 D67 1 0.14221 -0.13956 -0.13419 -0.13365 0.13072 RFO step: Lambda0=1.444113260D-07 Lambda=-2.31529898D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474749 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00066 0.00000 -0.00152 -0.00152 2.63212 R2 2.64018 -0.00002 0.00000 0.00030 0.00030 2.64048 R3 2.07961 0.00008 0.00000 0.00041 0.00041 2.08002 R4 2.08327 -0.00003 0.00000 -0.00024 -0.00024 2.08303 R5 2.81587 0.00016 0.00000 0.00128 0.00128 2.81715 R6 4.08837 -0.00021 0.00000 -0.00340 -0.00340 4.08497 R7 2.63451 -0.00101 0.00000 -0.00255 -0.00255 2.63196 R8 2.08310 -0.00003 0.00000 0.00014 0.00014 2.08324 R9 2.81715 -0.00020 0.00000 -0.00071 -0.00071 2.81644 R10 4.08329 -0.00002 0.00000 0.00382 0.00382 4.08711 R11 2.07945 0.00010 0.00000 0.00068 0.00068 2.08012 R12 2.12086 0.00000 0.00000 0.00028 0.00028 2.12114 R13 2.12820 0.00000 0.00000 -0.00020 -0.00020 2.12801 R14 2.87803 -0.00010 0.00000 0.00001 0.00001 2.87804 R15 2.12127 0.00000 0.00000 -0.00012 -0.00012 2.12115 R16 2.12801 0.00001 0.00000 0.00000 0.00000 2.12801 R17 2.81344 0.00019 0.00000 0.00081 0.00081 2.81425 R18 2.66225 -0.00037 0.00000 -0.00158 -0.00158 2.66067 R19 2.06534 0.00003 0.00000 0.00002 0.00002 2.06536 R20 2.66269 -0.00018 0.00000 -0.00040 -0.00040 2.66230 R21 2.30657 -0.00002 0.00000 0.00000 0.00000 2.30657 R22 2.81564 -0.00060 0.00000 -0.00228 -0.00228 2.81335 R23 2.06562 -0.00015 0.00000 -0.00049 -0.00049 2.06514 R24 2.66309 -0.00034 0.00000 -0.00095 -0.00095 2.66214 R25 2.30639 -0.00014 0.00000 0.00028 0.00028 2.30667 A1 2.06358 0.00002 0.00000 -0.00069 -0.00069 2.06288 A2 2.10795 -0.00016 0.00000 -0.00128 -0.00128 2.10667 A3 2.09905 0.00015 0.00000 0.00193 0.00193 2.10098 A4 2.09242 0.00008 0.00000 0.00282 0.00282 2.09523 A5 2.09482 -0.00008 0.00000 -0.00166 -0.00167 2.09315 A6 1.68827 -0.00005 0.00000 -0.00067 -0.00066 1.68761 A7 2.02948 0.00000 0.00000 -0.00161 -0.00160 2.02787 A8 1.71193 0.00000 0.00000 -0.00170 -0.00170 1.71023 A9 1.65296 0.00007 0.00000 0.00350 0.00349 1.65645 A10 2.09411 -0.00001 0.00000 -0.00029 -0.00029 2.09383 A11 2.09118 0.00003 0.00000 0.00166 0.00166 2.09283 A12 1.68997 -0.00004 0.00000 -0.00015 -0.00014 1.68983 A13 2.03011 -0.00005 0.00000 -0.00095 -0.00094 2.02917 A14 1.70965 0.00001 0.00000 0.00175 0.00175 1.71140 A15 1.65683 0.00008 0.00000 -0.00271 -0.00271 1.65411 A16 2.06254 0.00013 0.00000 0.00107 0.00107 2.06361 A17 2.09873 0.00017 0.00000 0.00197 0.00198 2.10070 A18 2.10931 -0.00031 0.00000 -0.00309 -0.00309 2.10622 A19 1.92181 0.00002 0.00000 -0.00023 -0.00022 1.92159 A20 1.87436 0.00001 0.00000 0.00138 0.00139 1.87574 A21 1.98193 -0.00001 0.00000 -0.00046 -0.00049 1.98144 A22 1.85808 0.00000 0.00000 -0.00059 -0.00060 1.85749 A23 1.91969 -0.00003 0.00000 -0.00110 -0.00110 1.91859 A24 1.90323 0.00002 0.00000 0.00108 0.00109 1.90432 A25 1.98216 -0.00013 0.00000 0.00019 0.00016 1.98232 A26 1.92120 0.00001 0.00000 -0.00064 -0.00063 1.92057 A27 1.87597 0.00008 0.00000 -0.00030 -0.00029 1.87568 A28 1.91854 0.00006 0.00000 0.00043 0.00044 1.91897 A29 1.90428 -0.00002 0.00000 -0.00053 -0.00052 1.90376 A30 1.85696 -0.00001 0.00000 0.00087 0.00087 1.85783 A31 1.74329 0.00002 0.00000 -0.00090 -0.00090 1.74239 A32 1.87987 -0.00005 0.00000 -0.00173 -0.00173 1.87813 A33 1.54638 0.00004 0.00000 0.00210 0.00210 1.54848 A34 1.86746 -0.00005 0.00000 0.00042 0.00041 1.86787 A35 2.10442 0.00000 0.00000 -0.00142 -0.00142 2.10300 A36 2.20080 0.00004 0.00000 0.00107 0.00107 2.20187 A37 1.90258 0.00005 0.00000 0.00020 0.00019 1.90277 A38 2.35211 0.00002 0.00000 0.00007 0.00007 2.35218 A39 2.02846 -0.00007 0.00000 -0.00026 -0.00026 2.02820 A40 1.87527 0.00005 0.00000 0.00191 0.00191 1.87718 A41 1.74750 0.00006 0.00000 0.00214 0.00214 1.74963 A42 1.54574 0.00000 0.00000 -0.00013 -0.00013 1.54561 A43 1.86806 -0.00014 0.00000 -0.00124 -0.00124 1.86681 A44 2.20189 0.00006 0.00000 0.00031 0.00031 2.20220 A45 2.10336 0.00004 0.00000 -0.00093 -0.00093 2.10243 A46 1.88545 -0.00036 0.00000 -0.00202 -0.00203 1.88342 A47 1.90115 0.00050 0.00000 0.00272 0.00272 1.90387 A48 2.35219 -0.00008 0.00000 -0.00001 -0.00001 2.35218 A49 2.02981 -0.00042 0.00000 -0.00271 -0.00271 2.02710 D1 -2.95295 0.00000 0.00000 -0.00053 -0.00054 -2.95349 D2 0.58633 0.00002 0.00000 0.00112 0.00111 0.58745 D3 -1.14885 -0.00001 0.00000 -0.00223 -0.00223 -1.15108 D4 0.01911 0.00000 0.00000 -0.00057 -0.00058 0.01854 D5 -2.72479 0.00002 0.00000 0.00108 0.00108 -2.72371 D6 1.82321 -0.00001 0.00000 -0.00227 -0.00227 1.82095 D7 -0.00301 0.00000 0.00000 0.00273 0.00273 -0.00028 D8 2.97013 -0.00004 0.00000 0.00208 0.00208 2.97222 D9 -2.97597 0.00004 0.00000 0.00309 0.00309 -2.97288 D10 -0.00283 -0.00001 0.00000 0.00244 0.00244 -0.00038 D11 -0.55076 0.00001 0.00000 -0.00962 -0.00962 -0.56038 D12 -2.71026 0.00001 0.00000 -0.00983 -0.00983 -2.72009 D13 1.55738 -0.00003 0.00000 -0.01037 -0.01037 1.54701 D14 2.97469 0.00001 0.00000 -0.00901 -0.00901 2.96568 D15 0.81518 0.00001 0.00000 -0.00922 -0.00922 0.80597 D16 -1.20036 -0.00003 0.00000 -0.00975 -0.00976 -1.21012 D17 1.20450 -0.00003 0.00000 -0.00861 -0.00861 1.19589 D18 -0.95501 -0.00002 0.00000 -0.00882 -0.00882 -0.96383 D19 -2.97055 -0.00007 0.00000 -0.00936 -0.00936 -2.97991 D20 1.01029 -0.00010 0.00000 0.00060 0.00060 1.01089 D21 -0.93735 0.00001 0.00000 0.00048 0.00048 -0.93687 D22 -3.04503 -0.00003 0.00000 0.00128 0.00128 -3.04375 D23 3.13210 -0.00003 0.00000 0.00297 0.00297 3.13508 D24 1.18446 0.00008 0.00000 0.00285 0.00285 1.18731 D25 -0.92322 0.00004 0.00000 0.00365 0.00366 -0.91957 D26 -1.10181 -0.00003 0.00000 0.00175 0.00176 -1.10006 D27 -3.04946 0.00009 0.00000 0.00163 0.00164 -3.04782 D28 1.12605 0.00005 0.00000 0.00243 0.00244 1.12849 D29 2.95324 -0.00001 0.00000 -0.00015 -0.00015 2.95309 D30 -0.01883 -0.00001 0.00000 -0.00002 -0.00002 -0.01885 D31 -0.58962 -0.00008 0.00000 0.00084 0.00085 -0.58877 D32 2.72149 -0.00008 0.00000 0.00098 0.00098 2.72247 D33 1.15035 0.00000 0.00000 -0.00206 -0.00206 1.14829 D34 -1.82173 0.00000 0.00000 -0.00193 -0.00193 -1.82366 D35 2.73555 -0.00001 0.00000 -0.01157 -0.01157 2.72397 D36 -1.53134 0.00000 0.00000 -0.01163 -0.01163 -1.54297 D37 0.57422 0.00002 0.00000 -0.00960 -0.00960 0.56462 D38 -0.79307 -0.00007 0.00000 -0.01049 -0.01049 -0.80356 D39 1.22323 -0.00006 0.00000 -0.01055 -0.01055 1.21268 D40 -2.95439 -0.00004 0.00000 -0.00852 -0.00852 -2.96292 D41 0.97668 -0.00002 0.00000 -0.01010 -0.01010 0.96658 D42 2.99298 -0.00001 0.00000 -0.01016 -0.01016 2.98283 D43 -1.18465 0.00001 0.00000 -0.00813 -0.00813 -1.19278 D44 0.94899 -0.00004 0.00000 0.00024 0.00024 0.94923 D45 -0.99772 0.00002 0.00000 0.00070 0.00069 -0.99702 D46 3.05755 -0.00003 0.00000 -0.00088 -0.00088 3.05667 D47 -1.17446 -0.00003 0.00000 0.00017 0.00017 -1.17429 D48 -3.12117 0.00003 0.00000 0.00063 0.00063 -3.12054 D49 0.93409 -0.00001 0.00000 -0.00095 -0.00095 0.93315 D50 3.05840 0.00000 0.00000 0.00139 0.00139 3.05979 D51 1.11170 0.00006 0.00000 0.00185 0.00184 1.11354 D52 -1.11622 0.00001 0.00000 0.00027 0.00027 -1.11595 D53 -0.01572 0.00002 0.00000 0.01297 0.01297 -0.00276 D54 2.14523 0.00000 0.00000 0.01260 0.01259 2.15782 D55 -2.10786 0.00001 0.00000 0.01359 0.01359 -2.09427 D56 -2.17820 0.00003 0.00000 0.01446 0.01446 -2.16375 D57 -0.01725 0.00000 0.00000 0.01408 0.01408 -0.00317 D58 2.01285 0.00002 0.00000 0.01508 0.01508 2.02793 D59 2.07349 0.00004 0.00000 0.01517 0.01517 2.08866 D60 -2.04874 0.00001 0.00000 0.01480 0.01480 -2.03395 D61 -0.01865 0.00003 0.00000 0.01579 0.01579 -0.00285 D62 -1.94537 -0.00001 0.00000 -0.00382 -0.00383 -1.94919 D63 1.20681 0.00002 0.00000 -0.00453 -0.00453 1.20228 D64 0.01103 -0.00007 0.00000 -0.00594 -0.00595 0.00508 D65 -3.11998 -0.00005 0.00000 -0.00665 -0.00665 -3.12663 D66 2.69281 -0.00007 0.00000 -0.00544 -0.00545 2.68736 D67 -0.43820 -0.00004 0.00000 -0.00615 -0.00615 -0.44436 D68 -0.00747 0.00002 0.00000 -0.00011 -0.00011 -0.00758 D69 1.85648 0.00005 0.00000 0.00257 0.00257 1.85905 D70 -1.77669 -0.00004 0.00000 -0.00163 -0.00163 -1.77832 D71 -1.86833 0.00004 0.00000 0.00145 0.00145 -1.86688 D72 -0.00438 0.00007 0.00000 0.00412 0.00412 -0.00025 D73 2.64564 -0.00002 0.00000 -0.00007 -0.00007 2.64557 D74 1.76581 0.00005 0.00000 0.00178 0.00177 1.76758 D75 -2.65343 0.00008 0.00000 0.00445 0.00445 -2.64898 D76 -0.00341 -0.00001 0.00000 0.00026 0.00026 -0.00316 D77 -0.01330 0.00005 0.00000 0.00531 0.00531 -0.00799 D78 3.11991 0.00003 0.00000 0.00587 0.00587 3.12578 D79 1.94962 -0.00001 0.00000 0.00152 0.00152 1.95114 D80 -1.20236 0.00000 0.00000 0.00170 0.00170 -1.20066 D81 -0.00363 -0.00005 0.00000 -0.00103 -0.00103 -0.00466 D82 3.12757 -0.00003 0.00000 -0.00085 -0.00085 3.12672 D83 -2.68699 0.00003 0.00000 0.00245 0.00245 -2.68454 D84 0.44421 0.00005 0.00000 0.00263 0.00263 0.44684 D85 0.01056 0.00000 0.00000 -0.00271 -0.00272 0.00784 D86 -3.12281 -0.00002 0.00000 -0.00286 -0.00287 -3.12567 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.026174 0.001800 NO RMS Displacement 0.004747 0.001200 NO Predicted change in Energy=-1.155352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936771 1.436847 -0.348183 2 6 0 3.246097 1.133508 0.017474 3 6 0 2.499852 3.742716 -0.032686 4 6 0 1.552923 2.780122 -0.374096 5 1 0 1.274146 0.660552 -0.760296 6 1 0 0.584532 3.073793 -0.807263 7 1 0 2.289691 4.809895 -0.212270 8 1 0 3.635033 0.111407 -0.120654 9 6 0 3.530042 3.438189 1.000390 10 1 0 4.430262 4.091997 0.851891 11 1 0 3.096721 3.715642 2.002058 12 6 0 3.950224 1.974548 1.027057 13 1 0 5.061095 1.892437 0.888671 14 1 0 3.722856 1.544798 2.042785 15 6 0 3.822953 3.407831 -1.710478 16 6 0 2.857416 3.571695 -2.832405 17 6 0 4.203536 2.052451 -1.688891 18 8 0 2.666763 2.324828 -3.459915 19 8 0 2.236941 4.512014 -3.302123 20 6 0 3.472951 1.378517 -2.797256 21 1 0 5.157418 1.655881 -1.332377 22 8 0 3.435388 0.239553 -3.234645 23 1 0 4.427365 4.252820 -1.371060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392859 0.000000 3 C 2.394500 2.714288 0.000000 4 C 1.397283 2.394056 1.392775 0.000000 5 H 1.100701 2.171913 3.395807 2.172428 0.000000 6 H 2.172302 3.395413 2.171608 1.100754 2.510280 7 H 3.394183 3.805695 1.102401 2.165408 4.306821 8 H 2.166254 1.102290 3.805625 3.394327 2.506889 9 C 2.891805 2.521568 1.490394 2.496249 3.988026 10 H 3.835036 3.294109 2.151966 3.391628 4.933055 11 H 3.473043 3.260108 2.120653 2.984060 4.503993 12 C 2.496879 1.490772 2.520527 2.891234 3.476005 13 H 3.390984 2.151552 3.291261 3.832732 4.310176 14 H 2.986383 2.120930 3.261007 3.475046 3.825615 15 C 3.049313 2.913953 2.162806 2.707946 3.866109 16 C 3.402429 3.770628 2.827636 2.893367 3.908341 17 C 2.704569 2.161672 2.915913 3.046956 3.373574 18 O 3.317268 3.721169 3.712702 3.312131 3.463688 19 O 4.274637 4.842770 3.369000 3.469968 4.713981 20 C 2.891576 2.834466 3.765528 3.394512 3.082113 21 H 3.374787 2.397524 3.620322 3.895460 4.049415 22 O 3.465693 3.378056 4.837346 4.263908 3.312191 23 H 3.896029 3.612966 2.401407 3.380117 4.818735 6 7 8 9 10 6 H 0.000000 7 H 2.505122 0.000000 8 H 4.307288 4.888162 0.000000 9 C 3.475115 2.211468 3.512157 0.000000 10 H 4.310357 2.495969 4.174127 1.122459 0.000000 11 H 3.823003 2.598448 4.217369 1.126093 1.800795 12 C 3.987601 3.511765 2.210855 1.522994 2.178236 13 H 4.930661 4.171848 2.494886 2.178522 2.288530 14 H 4.506626 4.219016 2.596688 2.169953 2.899462 15 C 3.378573 2.561504 3.664596 2.726816 2.720779 16 C 3.084657 2.953059 4.464513 3.893658 4.039628 17 C 3.862331 3.666976 2.559340 3.099371 3.265995 18 O 3.454446 4.106694 4.121583 4.677515 4.982417 19 O 3.320130 3.104628 5.607295 4.619181 4.716239 20 C 3.895767 4.456076 2.965812 4.320605 4.647116 21 H 4.816380 4.407528 2.484217 3.356603 3.351782 22 O 4.696007 5.597803 3.123015 5.308084 5.703584 23 H 4.058983 2.494550 4.398023 2.663192 2.228762 11 12 13 14 15 11 H 0.000000 12 C 2.170370 0.000000 13 H 2.902150 1.122464 0.000000 14 H 2.259706 1.126093 1.801032 0.000000 15 C 3.795403 3.092668 3.253458 4.191407 0.000000 16 C 4.842522 4.317471 4.639237 5.350213 1.489240 17 C 4.196946 2.728848 2.721184 3.796600 1.407964 18 O 5.652643 4.680052 4.982970 5.657162 2.360127 19 O 5.432106 5.302441 5.692170 6.291293 2.503596 20 C 5.351366 3.899797 4.046279 4.849340 2.328455 21 H 4.428041 2.669419 2.235686 3.669064 2.234521 22 O 6.294518 4.630051 4.730400 5.444040 3.537128 23 H 3.665665 3.342028 3.328574 4.414075 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.329757 0.000000 18 O 1.408827 2.360590 0.000000 19 O 1.220584 3.538286 2.234598 0.000000 20 C 2.278190 1.488763 1.408744 3.406085 0.000000 21 H 3.348199 1.092822 3.343242 4.535040 2.249496 22 O 3.405733 2.503199 2.233809 4.437877 1.220639 23 H 2.250378 2.234443 3.343678 2.931577 3.347619 21 22 23 21 H 0.000000 22 O 2.930869 0.000000 23 H 2.697881 4.534675 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 6 0 -0.848155 0.706824 1.432939 2 6 0 -1.306649 1.358853 0.290705 3 6 0 -1.300296 -1.355400 0.303145 4 6 0 -0.844823 -0.690442 1.439013 5 1 0 -0.352832 1.268137 2.239861 6 1 0 -0.346432 -1.242111 2.250756 7 1 0 -1.147014 -2.442478 0.202874 8 1 0 -1.159866 2.445610 0.179098 9 6 0 -2.400721 -0.766641 -0.511535 10 1 0 -2.352161 -1.155094 -1.563514 11 1 0 -3.374123 -1.134285 -0.080941 12 6 0 -2.402948 0.756328 -0.520155 13 1 0 -2.352177 1.133400 -1.576168 14 1 0 -3.378835 1.125363 -0.096430 15 6 0 0.276394 -0.703114 -1.025877 16 6 0 1.465668 -1.140462 -0.243452 17 6 0 0.278119 0.704849 -1.025963 18 8 0 2.155931 -0.002135 0.217573 19 8 0 1.946326 -2.221154 0.058040 20 6 0 1.468266 1.137727 -0.243286 21 1 0 -0.138641 1.350379 -1.803049 22 8 0 1.952430 2.216719 0.058905 23 1 0 -0.144545 -1.347495 -1.801833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582774 0.8580061 0.6509915 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 468.6387931303 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 0.000014 0.000204 Ang= -0.04 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) = -0.515009593097E-01 A.U. after 13 cycles NFock= 12 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 6 -0.000144850 -0.000030588 -0.000050436 2 6 0.000255954 0.000064436 0.000226301 3 6 0.000160909 0.000251883 0.000137720 4 6 -0.000321653 -0.000094866 -0.000162006 5 1 -0.000029643 0.000095256 0.000004861 6 1 0.000031014 -0.000113901 0.000006682 7 1 0.000026299 -0.000004611 -0.000020815 8 1 -0.000108296 -0.000091744 -0.000021403 9 6 0.000149260 -0.000079881 0.000009670 10 1 -0.000018117 0.000015105 0.000010727 11 1 -0.000015519 -0.000040672 0.000003797 12 6 0.000005391 -0.000049340 -0.000079169 13 1 -0.000006201 0.000028941 0.000018924 14 1 -0.000010609 -0.000010000 -0.000020276 15 6 -0.000182806 0.000690052 -0.000018740 16 6 -0.000083351 0.000259272 -0.000078412 17 6 0.000319130 -0.000157493 0.000124691 18 8 -0.000014382 0.000154874 0.000119034 19 8 0.000019731 0.000064883 0.000023947 20 6 -0.000215507 -0.000852719 -0.000448837 21 1 0.000118198 -0.000011363 0.000097029 22 8 0.000108962 -0.000088909 0.000069961 23 1 -0.000043913 0.000001384 0.000046753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852719 RMS 0.000181910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630356 RMS 0.000099520 Search for a saddle point. Step number 43 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 29 31 32 34 35 37 39 40 41 42 43 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 0 Eigenvalues --- -0.06493 -0.00097 0.00382 0.00830 0.00865 Eigenvalues --- 0.01088 0.01223 0.01501 0.01767 0.02032 Eigenvalues --- 0.02486 0.02586 0.03306 0.03374 0.03458 Eigenvalues --- 0.03616 0.03666 0.03764 0.03797 0.04134 Eigenvalues --- 0.04226 0.04506 0.04672 0.04813 0.06027 Eigenvalues --- 0.06639 0.07004 0.07286 0.07505 0.07902 Eigenvalues --- 0.09203 0.09486 0.10445 0.10835 0.12267 Eigenvalues --- 0.13227 0.13859 0.16076 0.19467 0.20063 Eigenvalues --- 0.27526 0.28540 0.30396 0.31638 0.31948 Eigenvalues --- 0.32180 0.32254 0.32353 0.32573 0.32980 Eigenvalues --- 0.33961 0.35573 0.36642 0.37330 0.39262 Eigenvalues --- 0.41170 0.43487 0.47376 0.48518 0.54086 Eigenvalues --- 0.57767 1.29192 1.37291 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D84 1 0.57607 0.48201 -0.21782 -0.15050 -0.14485 D73 R7 D83 D5 D67 1 0.14206 -0.13655 -0.13531 -0.13471 0.13363 RFO step: Lambda0=3.463089944D-07 Lambda=-9.79360748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06204644 RMS(Int)= 0.00247805 Iteration 2 RMS(Cart)= 0.00304553 RMS(Int)= 0.00060754 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00060753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00022 0.00000 0.00884 0.00894 2.64106 R2 2.64048 0.00000 0.00000 0.00066 0.00093 2.64141 R3 2.08002 -0.00005 0.00000 -0.00184 -0.00184 2.07818 R4 2.08303 0.00005 0.00000 -0.00085 -0.00085 2.08218 R5 2.81715 -0.00006 0.00000 -0.00594 -0.00582 2.81133 R6 4.08497 0.00006 0.00000 0.00497 0.00491 4.08988 R7 2.63196 0.00035 0.00000 0.00630 0.00646 2.63842 R8 2.08324 -0.00001 0.00000 -0.00108 -0.00108 2.08216 R9 2.81644 0.00011 0.00000 0.00255 0.00250 2.81894 R10 4.08711 -0.00002 0.00000 0.02654 0.02640 4.11351 R11 2.08012 -0.00006 0.00000 -0.00226 -0.00226 2.07786 R12 2.12114 -0.00001 0.00000 0.00110 0.00110 2.12224 R13 2.12801 0.00000 0.00000 -0.00099 -0.00099 2.12701 R14 2.87804 0.00002 0.00000 0.00289 0.00294 2.88099 R15 2.12115 -0.00001 0.00000 -0.00202 -0.00202 2.11913 R16 2.12801 -0.00001 0.00000 0.00149 0.00149 2.12950 R17 2.81425 0.00002 0.00000 -0.00426 -0.00440 2.80986 R18 2.66067 0.00063 0.00000 0.01532 0.01460 2.67527 R19 2.06536 -0.00001 0.00000 -0.00128 -0.00128 2.06409 R20 2.66230 0.00028 0.00000 0.00450 0.00479 2.66709 R21 2.30657 0.00003 0.00000 -0.00058 -0.00058 2.30599 R22 2.81335 0.00050 0.00000 0.01158 0.01150 2.82486 R23 2.06514 0.00014 0.00000 0.00312 0.00312 2.06826 R24 2.66214 0.00033 0.00000 0.00372 0.00404 2.66618 R25 2.30667 0.00005 0.00000 -0.00159 -0.00159 2.30509 A1 2.06288 0.00004 0.00000 -0.00044 -0.00126 2.06162 A2 2.10667 0.00007 0.00000 0.01195 0.01234 2.11901 A3 2.10098 -0.00010 0.00000 -0.01277 -0.01236 2.08862 A4 2.09523 -0.00003 0.00000 -0.00813 -0.00791 2.08732 A5 2.09315 -0.00001 0.00000 -0.01451 -0.01561 2.07754 A6 1.68761 0.00002 0.00000 0.00801 0.00854 1.69614 A7 2.02787 0.00003 0.00000 0.01753 0.01838 2.04626 A8 1.71023 -0.00001 0.00000 -0.01311 -0.01317 1.69706 A9 1.65645 0.00001 0.00000 0.01834 0.01780 1.67425 A10 2.09383 0.00001 0.00000 -0.00311 -0.00301 2.09081 A11 2.09283 -0.00005 0.00000 0.01651 0.01525 2.10808 A12 1.68983 0.00002 0.00000 -0.00003 0.00052 1.69034 A13 2.02917 0.00005 0.00000 -0.00345 -0.00266 2.02651 A14 1.71140 -0.00004 0.00000 0.00501 0.00505 1.71645 A15 1.65411 0.00000 0.00000 -0.03079 -0.03128 1.62284 A16 2.06361 -0.00004 0.00000 0.00067 -0.00007 2.06353 A17 2.10070 -0.00008 0.00000 -0.01622 -0.01582 2.08488 A18 2.10622 0.00012 0.00000 0.01466 0.01501 2.12123 A19 1.92159 -0.00001 0.00000 -0.00877 -0.00757 1.91402 A20 1.87574 -0.00001 0.00000 0.00843 0.00952 1.88526 A21 1.98144 0.00003 0.00000 0.00435 0.00060 1.98204 A22 1.85749 0.00001 0.00000 -0.00166 -0.00221 1.85528 A23 1.91859 0.00002 0.00000 0.00001 0.00110 1.91970 A24 1.90432 -0.00004 0.00000 -0.00251 -0.00142 1.90289 A25 1.98232 0.00005 0.00000 -0.00150 -0.00510 1.97723 A26 1.92057 0.00001 0.00000 0.01262 0.01374 1.93431 A27 1.87568 -0.00004 0.00000 -0.01293 -0.01191 1.86377 A28 1.91897 -0.00002 0.00000 -0.00023 0.00097 1.91994 A29 1.90376 -0.00002 0.00000 -0.00246 -0.00167 1.90209 A30 1.85783 0.00001 0.00000 0.00446 0.00398 1.86181 A31 1.74239 0.00003 0.00000 0.02220 0.02262 1.76501 A32 1.87813 -0.00004 0.00000 -0.01680 -0.01766 1.86047 A33 1.54848 0.00000 0.00000 -0.00176 -0.00162 1.54686 A34 1.86787 0.00000 0.00000 -0.00121 -0.00089 1.86698 A35 2.10300 0.00001 0.00000 0.00801 0.00805 2.11104 A36 2.20187 -0.00001 0.00000 -0.00722 -0.00755 2.19432 A37 1.90277 -0.00008 0.00000 -0.00194 -0.00231 1.90046 A38 2.35218 -0.00004 0.00000 0.00139 0.00157 2.35375 A39 2.02820 0.00011 0.00000 0.00060 0.00077 2.02897 A40 1.87718 -0.00006 0.00000 0.01289 0.01209 1.88926 A41 1.74963 -0.00003 0.00000 -0.03300 -0.03236 1.71728 A42 1.54561 0.00003 0.00000 0.00049 0.00072 1.54634 A43 1.86681 0.00009 0.00000 0.00374 0.00390 1.87071 A44 2.20220 -0.00003 0.00000 -0.00184 -0.00211 2.20008 A45 2.10243 -0.00003 0.00000 0.00677 0.00673 2.10917 A46 1.88342 0.00034 0.00000 0.01124 0.01135 1.89477 A47 1.90387 -0.00035 0.00000 -0.01185 -0.01213 1.89174 A48 2.35218 0.00001 0.00000 -0.00372 -0.00359 2.34859 A49 2.02710 0.00034 0.00000 0.01560 0.01574 2.04284 D1 -2.95349 -0.00003 0.00000 0.00525 0.00524 -2.94824 D2 0.58745 -0.00002 0.00000 0.01587 0.01532 0.60277 D3 -1.15108 -0.00004 0.00000 -0.00737 -0.00708 -1.15816 D4 0.01854 -0.00001 0.00000 -0.00442 -0.00439 0.01415 D5 -2.72371 0.00000 0.00000 0.00619 0.00569 -2.71802 D6 1.82095 -0.00002 0.00000 -0.01704 -0.01672 1.80423 D7 -0.00028 0.00000 0.00000 0.02799 0.02802 0.02774 D8 2.97222 0.00004 0.00000 0.02362 0.02382 2.99603 D9 -2.97288 -0.00004 0.00000 0.03514 0.03501 -2.93787 D10 -0.00038 0.00001 0.00000 0.03077 0.03081 0.03042 D11 -0.56038 0.00002 0.00000 -0.11439 -0.11412 -0.67450 D12 -2.72009 0.00000 0.00000 -0.12268 -0.12225 -2.84234 D13 1.54701 0.00000 0.00000 -0.12740 -0.12745 1.41956 D14 2.96568 0.00004 0.00000 -0.09882 -0.09868 2.86700 D15 0.80597 0.00002 0.00000 -0.10711 -0.10681 0.69915 D16 -1.21012 0.00002 0.00000 -0.11184 -0.11201 -1.32213 D17 1.19589 0.00004 0.00000 -0.09681 -0.09681 1.09907 D18 -0.96383 0.00002 0.00000 -0.10510 -0.10494 -1.06877 D19 -2.97991 0.00002 0.00000 -0.10982 -0.11014 -3.09005 D20 1.01089 0.00000 0.00000 -0.04964 -0.04961 0.96129 D21 -0.93687 -0.00006 0.00000 -0.04427 -0.04422 -0.98109 D22 -3.04375 -0.00003 0.00000 -0.04869 -0.04895 -3.09270 D23 3.13508 -0.00003 0.00000 -0.05909 -0.05877 3.07631 D24 1.18731 -0.00009 0.00000 -0.05372 -0.05339 1.13393 D25 -0.91957 -0.00006 0.00000 -0.05814 -0.05812 -0.97768 D26 -1.10006 0.00001 0.00000 -0.03965 -0.03870 -1.13875 D27 -3.04782 -0.00005 0.00000 -0.03428 -0.03331 -3.08113 D28 1.12849 -0.00003 0.00000 -0.03870 -0.03805 1.09044 D29 2.95309 0.00003 0.00000 -0.00219 -0.00201 2.95108 D30 -0.01885 0.00000 0.00000 0.00531 0.00543 -0.01342 D31 -0.58877 0.00005 0.00000 0.02528 0.02581 -0.56296 D32 2.72247 0.00003 0.00000 0.03279 0.03325 2.75572 D33 1.14829 0.00006 0.00000 -0.00729 -0.00751 1.14078 D34 -1.82366 0.00003 0.00000 0.00021 -0.00007 -1.82373 D35 2.72397 0.00001 0.00000 -0.12616 -0.12661 2.59737 D36 -1.54297 0.00001 0.00000 -0.12803 -0.12794 -1.67091 D37 0.56462 -0.00003 0.00000 -0.12261 -0.12270 0.44191 D38 -0.80356 0.00003 0.00000 -0.09981 -0.10004 -0.90360 D39 1.21268 0.00003 0.00000 -0.10168 -0.10137 1.11131 D40 -2.96292 -0.00001 0.00000 -0.09627 -0.09613 -3.05905 D41 0.96658 -0.00001 0.00000 -0.11080 -0.11088 0.85570 D42 2.98283 -0.00001 0.00000 -0.11268 -0.11222 2.87061 D43 -1.19278 -0.00005 0.00000 -0.10726 -0.10698 -1.29976 D44 0.94923 -0.00001 0.00000 -0.04492 -0.04496 0.90427 D45 -0.99702 -0.00002 0.00000 -0.04745 -0.04746 -1.04448 D46 3.05667 0.00000 0.00000 -0.03539 -0.03517 3.02150 D47 -1.17429 -0.00002 0.00000 -0.04283 -0.04312 -1.21741 D48 -3.12054 -0.00002 0.00000 -0.04536 -0.04562 3.11702 D49 0.93315 0.00000 0.00000 -0.03330 -0.03333 0.89982 D50 3.05979 -0.00006 0.00000 -0.03389 -0.03501 3.02478 D51 1.11354 -0.00006 0.00000 -0.03642 -0.03751 1.07603 D52 -1.11595 -0.00004 0.00000 -0.02436 -0.02522 -1.14117 D53 -0.00276 0.00000 0.00000 0.15731 0.15727 0.15452 D54 2.15782 0.00003 0.00000 0.17259 0.17234 2.33016 D55 -2.09427 0.00002 0.00000 0.17642 0.17672 -1.91755 D56 -2.16375 -0.00003 0.00000 0.16564 0.16591 -1.99784 D57 -0.00317 0.00001 0.00000 0.18092 0.18097 0.17781 D58 2.02793 0.00000 0.00000 0.18475 0.18536 2.21328 D59 2.08866 -0.00003 0.00000 0.16908 0.16876 2.25742 D60 -2.03395 0.00001 0.00000 0.18436 0.18383 -1.85012 D61 -0.00285 0.00000 0.00000 0.18819 0.18821 0.18535 D62 -1.94919 0.00006 0.00000 0.00386 0.00446 -1.94473 D63 1.20228 0.00003 0.00000 -0.00328 -0.00276 1.19952 D64 0.00508 0.00003 0.00000 -0.00597 -0.00604 -0.00095 D65 -3.12663 0.00000 0.00000 -0.01310 -0.01326 -3.13989 D66 2.68736 0.00004 0.00000 -0.00922 -0.00934 2.67802 D67 -0.44436 0.00001 0.00000 -0.01635 -0.01656 -0.46092 D68 -0.00758 0.00001 0.00000 0.05689 0.05672 0.04914 D69 1.85905 -0.00002 0.00000 0.02660 0.02683 1.88588 D70 -1.77832 0.00003 0.00000 0.04667 0.04696 -1.73136 D71 -1.86688 -0.00001 0.00000 0.03932 0.03895 -1.82793 D72 -0.00025 -0.00003 0.00000 0.00903 0.00907 0.00881 D73 2.64557 0.00002 0.00000 0.02909 0.02919 2.67476 D74 1.76758 -0.00003 0.00000 0.03748 0.03702 1.80460 D75 -2.64898 -0.00005 0.00000 0.00720 0.00713 -2.64185 D76 -0.00316 0.00000 0.00000 0.02726 0.02726 0.02410 D77 -0.00799 -0.00001 0.00000 0.00003 0.00015 -0.00785 D78 3.12578 0.00001 0.00000 0.00568 0.00587 3.13165 D79 1.95114 -0.00002 0.00000 -0.00730 -0.00774 1.94341 D80 -1.20066 -0.00003 0.00000 -0.00368 -0.00407 -1.20474 D81 -0.00466 0.00003 0.00000 -0.00930 -0.00919 -0.01385 D82 3.12672 0.00002 0.00000 -0.00569 -0.00553 3.12119 D83 -2.68454 -0.00002 0.00000 -0.02511 -0.02509 -2.70963 D84 0.44684 -0.00002 0.00000 -0.02149 -0.02143 0.42541 D85 0.00784 -0.00001 0.00000 0.00557 0.00544 0.01328 D86 -3.12567 0.00000 0.00000 0.00280 0.00260 -3.12307 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.299087 0.001800 NO RMS Displacement 0.062004 0.001200 NO Predicted change in Energy=-3.313524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931521 1.442250 -0.365631 2 6 0 3.245626 1.132233 -0.004698 3 6 0 2.496838 3.744227 -0.003993 4 6 0 1.542710 2.784745 -0.348068 5 1 0 1.267382 0.688995 -0.813874 6 1 0 0.562686 3.069230 -0.757513 7 1 0 2.276939 4.813409 -0.154077 8 1 0 3.633690 0.116518 -0.182967 9 6 0 3.581358 3.427444 0.970012 10 1 0 4.503288 4.015184 0.713448 11 1 0 3.252099 3.783664 1.985688 12 6 0 3.915296 1.941983 1.048427 13 1 0 5.026760 1.796457 1.016809 14 1 0 3.564586 1.539339 2.040769 15 6 0 3.797805 3.444863 -1.723358 16 6 0 2.825446 3.559689 -2.842393 17 6 0 4.220616 2.094472 -1.680275 18 8 0 2.678108 2.294959 -3.451239 19 8 0 2.166181 4.468726 -3.319984 20 6 0 3.515691 1.375515 -2.785154 21 1 0 5.179139 1.731512 -1.296391 22 8 0 3.523743 0.229376 -3.202539 23 1 0 4.383469 4.307251 -1.397270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397589 0.000000 3 C 2.397804 2.717204 0.000000 4 C 1.397776 2.397628 1.396192 0.000000 5 H 1.099725 2.182814 3.391447 2.164474 0.000000 6 H 2.162023 3.393649 2.182741 1.099556 2.483000 7 H 3.395406 3.809426 1.101831 2.166149 4.297130 8 H 2.165251 1.101840 3.805882 3.393950 2.514993 9 C 2.906355 2.516102 1.491717 2.511271 4.004477 10 H 3.794521 3.226275 2.148018 3.377250 4.885420 11 H 3.571393 3.315382 2.128569 3.060436 4.620998 12 C 2.486897 1.487691 2.523429 2.879168 3.471252 13 H 3.408388 2.158033 3.352067 3.870169 4.325597 14 H 2.909826 2.109834 3.191029 3.368317 3.761544 15 C 3.055634 2.933761 2.176775 2.722615 3.850326 16 C 3.378905 3.757873 2.863312 2.909915 3.844910 17 C 2.719124 2.164271 2.915995 3.069598 3.383431 18 O 3.287169 3.681393 3.743894 3.340462 3.394843 19 O 4.235897 4.825817 3.410283 3.472289 4.623288 20 C 2.892773 2.804115 3.792587 3.437727 3.067922 21 H 3.390724 2.401266 3.593892 3.902850 4.076948 22 O 3.471927 3.334470 4.862038 4.313051 3.317850 23 H 3.909547 3.648928 2.411968 3.389507 4.810625 6 7 8 9 10 6 H 0.000000 7 H 2.518920 0.000000 8 H 4.298799 4.889008 0.000000 9 C 3.496432 2.210426 3.506327 0.000000 10 H 4.311253 2.519205 4.093819 1.123039 0.000000 11 H 3.907494 2.567081 4.277456 1.125567 1.799352 12 C 3.971410 3.517857 2.219900 1.524552 2.180850 13 H 4.969520 4.246704 2.490441 2.179793 2.299739 14 H 4.379766 4.146675 2.640870 2.170655 2.961883 15 C 3.397050 2.578487 3.671188 2.702109 2.600192 16 C 3.115663 3.016575 4.425069 3.888872 3.958110 17 C 3.896420 3.674205 2.549258 3.034714 3.082037 18 O 3.511504 4.168310 4.042320 4.652509 4.861592 19 O 3.331072 3.186542 5.562030 4.635845 4.683625 20 C 3.962352 4.502909 2.893160 4.279719 4.492595 21 H 4.836478 4.384717 2.497265 3.250489 3.116310 22 O 4.776063 5.644555 3.023680 5.257484 5.534149 23 H 4.066984 2.497838 4.427069 2.649805 2.134196 11 12 13 14 15 11 H 0.000000 12 C 2.170271 0.000000 13 H 2.834985 1.121396 0.000000 14 H 2.266644 1.126881 1.803485 0.000000 15 C 3.764253 3.155194 3.425798 4.225407 0.000000 16 C 4.852068 4.352382 4.779980 5.336048 1.486912 17 C 4.150985 2.749962 2.830715 3.818994 1.415691 18 O 5.666205 4.679981 5.072290 5.614174 2.358299 19 O 5.458817 5.341053 5.842235 6.266938 2.501940 20 C 5.350663 3.895756 4.112839 4.828950 2.342904 21 H 4.323986 2.672035 2.319123 3.712189 2.241865 22 O 6.294795 4.599679 4.745282 5.404622 3.549992 23 H 3.605349 3.434401 3.541990 4.489100 1.092267 16 17 18 19 20 16 C 0.000000 17 C 2.333211 0.000000 18 O 1.411362 2.357082 0.000000 19 O 1.220275 3.542093 2.237087 0.000000 20 C 2.291359 1.494849 1.410883 3.416895 0.000000 21 H 3.357414 1.094475 3.349030 4.545898 2.260577 22 O 3.421741 2.506292 2.245793 4.452960 1.219800 23 H 2.252701 2.236739 3.343106 2.939263 3.357727 21 22 23 21 H 0.000000 22 O 2.937711 0.000000 23 H 2.697721 4.541716 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 6 0 -0.832548 0.652530 1.453191 2 6 0 -1.286972 1.342266 0.325797 3 6 0 -1.323113 -1.374110 0.269324 4 6 0 -0.867936 -0.744595 1.429445 5 1 0 -0.304658 1.169929 2.267455 6 1 0 -0.391283 -1.311430 2.242170 7 1 0 -1.195136 -2.462017 0.150538 8 1 0 -1.103465 2.425314 0.239869 9 6 0 -2.369359 -0.739146 -0.583558 10 1 0 -2.210003 -1.029911 -1.656535 11 1 0 -3.367474 -1.165618 -0.285582 12 6 0 -2.419875 0.779307 -0.457038 13 1 0 -2.472952 1.247494 -1.474640 14 1 0 -3.365116 1.070900 0.082734 15 6 0 0.295204 -0.721659 -1.032101 16 6 0 1.484257 -1.132122 -0.239272 17 6 0 0.267726 0.693766 -1.033037 18 8 0 2.149106 0.025165 0.219647 19 8 0 1.979878 -2.201031 0.078320 20 6 0 1.451693 1.158990 -0.247950 21 1 0 -0.178844 1.328882 -1.804451 22 8 0 1.908908 2.251240 0.045062 23 1 0 -0.108677 -1.367908 -1.814590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2500187 0.8587176 0.6511533 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 468.3527415938 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007242 0.000658 -0.003511 Ang= -0.93 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) = -0.507745456508E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 6 0.004801286 0.000682326 0.000545847 2 6 -0.006136930 -0.000255225 -0.003298190 3 6 -0.002673994 -0.003385028 -0.001377756 4 6 0.005045937 0.001891544 0.001526919 5 1 0.000541350 -0.001369902 0.000426654 6 1 -0.000114521 0.001968412 0.000163455 7 1 0.000102927 0.000145150 -0.000162670 8 1 0.000598611 -0.000057505 0.000772679 9 6 -0.001141423 -0.000793667 0.000346624 10 1 0.000206464 -0.000090174 0.000930028 11 1 -0.000422989 -0.000244851 -0.000107678 12 6 -0.000231140 0.001737635 0.000733260 13 1 -0.000072511 0.000001180 -0.000747940 14 1 0.000741508 0.000242918 0.000403863 15 6 0.002663909 -0.010158661 -0.000063755 16 6 0.000861335 -0.003522999 0.000734059 17 6 -0.003272939 0.004584986 -0.001961041 18 8 -0.000012258 -0.001959943 -0.001066787 19 8 0.000067948 -0.000398834 -0.000540851 20 6 0.001351403 0.008947789 0.004728893 21 1 -0.001319069 0.000723514 -0.000658049 22 8 -0.001025630 0.000768768 -0.000983180 23 1 -0.000559273 0.000542567 -0.000344383 ------------------------------------------------------------------- Cartesian Forces: Max 0.010158661 RMS 0.002452559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953096 RMS 0.001323269 Search for a saddle point. Step number 44 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 27 29 36 37 43 44 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 0 0 Eigenvalues --- -0.07187 0.00093 0.00358 0.00697 0.00842 Eigenvalues --- 0.01005 0.01200 0.01495 0.01796 0.02053 Eigenvalues --- 0.02498 0.02633 0.03351 0.03362 0.03523 Eigenvalues --- 0.03606 0.03681 0.03741 0.03785 0.04096 Eigenvalues --- 0.04275 0.04540 0.04735 0.04837 0.05983 Eigenvalues --- 0.06646 0.07017 0.07297 0.07520 0.08003 Eigenvalues --- 0.09167 0.09622 0.10449 0.10816 0.12205 Eigenvalues --- 0.13240 0.13834 0.16029 0.19494 0.20051 Eigenvalues --- 0.28150 0.28519 0.30443 0.31676 0.31942 Eigenvalues --- 0.32177 0.32254 0.32356 0.32625 0.33040 Eigenvalues --- 0.33994 0.35531 0.36669 0.37329 0.39269 Eigenvalues --- 0.41173 0.43515 0.47336 0.48566 0.54112 Eigenvalues --- 0.58298 1.29193 1.37292 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D5 R1 1 0.57790 0.47485 -0.22642 -0.15712 -0.15700 D32 R7 D73 D75 R2 1 0.14464 -0.14266 0.13089 -0.12614 0.12224 RFO step: Lambda0=1.567801465D-04 Lambda=-1.31417432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02592419 RMS(Int)= 0.00050870 Iteration 2 RMS(Cart)= 0.00061348 RMS(Int)= 0.00012961 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64106 -0.00567 0.00000 -0.00901 -0.00900 2.63207 R2 2.64141 0.00016 0.00000 -0.00208 -0.00207 2.63934 R3 2.07818 0.00044 0.00000 0.00181 0.00181 2.07999 R4 2.08218 0.00014 0.00000 0.00122 0.00122 2.08340 R5 2.81133 0.00090 0.00000 0.00553 0.00559 2.81692 R6 4.08988 -0.00011 0.00000 -0.01250 -0.01248 4.07739 R7 2.63842 -0.00605 0.00000 -0.00664 -0.00664 2.63178 R8 2.08216 0.00014 0.00000 0.00126 0.00126 2.08342 R9 2.81894 -0.00081 0.00000 -0.00144 -0.00147 2.81747 R10 4.11351 0.00008 0.00000 -0.03088 -0.03092 4.08259 R11 2.07786 0.00055 0.00000 0.00268 0.00268 2.08054 R12 2.12224 -0.00009 0.00000 -0.00044 -0.00044 2.12180 R13 2.12701 -0.00005 0.00000 0.00042 0.00042 2.12743 R14 2.88099 -0.00195 0.00000 -0.00377 -0.00373 2.87725 R15 2.11913 -0.00005 0.00000 0.00092 0.00092 2.12006 R16 2.12950 0.00004 0.00000 -0.00080 -0.00080 2.12870 R17 2.80986 0.00017 0.00000 0.00527 0.00523 2.81509 R18 2.67527 -0.00895 0.00000 -0.01454 -0.01466 2.66060 R19 2.06409 0.00003 0.00000 0.00162 0.00162 2.06570 R20 2.66709 -0.00312 0.00000 -0.00481 -0.00476 2.66233 R21 2.30599 -0.00012 0.00000 0.00048 0.00048 2.30647 R22 2.82486 -0.00479 0.00000 -0.01219 -0.01221 2.81265 R23 2.06826 -0.00163 0.00000 -0.00324 -0.00324 2.06502 R24 2.66618 -0.00399 0.00000 -0.00428 -0.00422 2.66197 R25 2.30509 -0.00039 0.00000 0.00174 0.00174 2.30683 A1 2.06162 -0.00029 0.00000 -0.00053 -0.00068 2.06094 A2 2.11901 -0.00129 0.00000 -0.01368 -0.01361 2.10540 A3 2.08862 0.00156 0.00000 0.01493 0.01501 2.10363 A4 2.08732 0.00043 0.00000 0.00913 0.00916 2.09648 A5 2.07754 0.00009 0.00000 0.00622 0.00598 2.08352 A6 1.69614 -0.00084 0.00000 -0.00682 -0.00667 1.68947 A7 2.04626 -0.00053 0.00000 -0.01507 -0.01486 2.03140 A8 1.69706 0.00049 0.00000 0.01257 0.01251 1.70957 A9 1.67425 0.00038 0.00000 -0.00654 -0.00663 1.66762 A10 2.09081 -0.00007 0.00000 -0.00051 -0.00053 2.09029 A11 2.10808 0.00031 0.00000 -0.00871 -0.00896 2.09913 A12 1.69034 -0.00112 0.00000 -0.00905 -0.00884 1.68150 A13 2.02651 -0.00026 0.00000 0.00206 0.00209 2.02860 A14 1.71645 0.00033 0.00000 0.00311 0.00303 1.71948 A15 1.62284 0.00091 0.00000 0.02637 0.02624 1.64908 A16 2.06353 0.00069 0.00000 0.00301 0.00285 2.06639 A17 2.08488 0.00153 0.00000 0.01760 0.01770 2.10258 A18 2.12123 -0.00225 0.00000 -0.02038 -0.02031 2.10092 A19 1.91402 0.00043 0.00000 0.00517 0.00544 1.91946 A20 1.88526 0.00025 0.00000 -0.00515 -0.00492 1.88035 A21 1.98204 -0.00056 0.00000 0.00076 -0.00006 1.98198 A22 1.85528 -0.00016 0.00000 0.00042 0.00031 1.85559 A23 1.91970 -0.00029 0.00000 -0.00355 -0.00329 1.91640 A24 1.90289 0.00038 0.00000 0.00229 0.00251 1.90540 A25 1.97723 -0.00040 0.00000 0.00405 0.00332 1.98055 A26 1.93431 0.00003 0.00000 -0.00930 -0.00907 1.92524 A27 1.86377 0.00033 0.00000 0.00693 0.00714 1.87091 A28 1.91994 0.00001 0.00000 -0.00003 0.00024 1.92018 A29 1.90209 0.00014 0.00000 0.00017 0.00029 1.90239 A30 1.86181 -0.00008 0.00000 -0.00181 -0.00191 1.85991 A31 1.76501 0.00007 0.00000 0.00183 0.00183 1.76684 A32 1.86047 0.00047 0.00000 0.00892 0.00884 1.86931 A33 1.54686 -0.00046 0.00000 -0.00351 -0.00353 1.54333 A34 1.86698 -0.00011 0.00000 -0.00062 -0.00058 1.86640 A35 2.11104 -0.00023 0.00000 -0.01244 -0.01238 2.09866 A36 2.19432 0.00032 0.00000 0.00927 0.00915 2.20347 A37 1.90046 0.00103 0.00000 0.00314 0.00306 1.90352 A38 2.35375 0.00017 0.00000 -0.00197 -0.00194 2.35181 A39 2.02897 -0.00119 0.00000 -0.00118 -0.00114 2.02783 A40 1.88926 0.00067 0.00000 -0.00268 -0.00271 1.88655 A41 1.71728 -0.00011 0.00000 0.00873 0.00882 1.72609 A42 1.54634 -0.00014 0.00000 0.00617 0.00615 1.55249 A43 1.87071 -0.00055 0.00000 -0.00266 -0.00264 1.86807 A44 2.20008 0.00001 0.00000 -0.00186 -0.00193 2.19815 A45 2.10917 0.00037 0.00000 -0.00126 -0.00129 2.10788 A46 1.89477 -0.00407 0.00000 -0.01168 -0.01166 1.88312 A47 1.89174 0.00370 0.00000 0.01196 0.01191 1.90366 A48 2.34859 -0.00005 0.00000 0.00455 0.00457 2.35316 A49 2.04284 -0.00366 0.00000 -0.01650 -0.01648 2.02635 D1 -2.94824 0.00003 0.00000 -0.00759 -0.00761 -2.95585 D2 0.60277 0.00018 0.00000 -0.00482 -0.00491 0.59786 D3 -1.15816 0.00021 0.00000 0.00539 0.00541 -1.15275 D4 0.01415 0.00012 0.00000 -0.00144 -0.00145 0.01269 D5 -2.71802 0.00027 0.00000 0.00133 0.00124 -2.71678 D6 1.80423 0.00030 0.00000 0.01153 0.01157 1.81580 D7 0.02774 -0.00006 0.00000 -0.01153 -0.01150 0.01623 D8 2.99603 -0.00047 0.00000 -0.01214 -0.01205 2.98398 D9 -2.93787 0.00015 0.00000 -0.01457 -0.01462 -2.95249 D10 0.03042 -0.00026 0.00000 -0.01517 -0.01517 0.01525 D11 -0.67450 0.00006 0.00000 0.04893 0.04897 -0.62553 D12 -2.84234 0.00032 0.00000 0.05316 0.05323 -2.78912 D13 1.41956 0.00021 0.00000 0.05621 0.05618 1.47574 D14 2.86700 -0.00002 0.00000 0.04616 0.04620 2.91320 D15 0.69915 0.00024 0.00000 0.05040 0.05046 0.74961 D16 -1.32213 0.00014 0.00000 0.05344 0.05341 -1.26872 D17 1.09907 -0.00068 0.00000 0.03850 0.03856 1.13764 D18 -1.06877 -0.00042 0.00000 0.04274 0.04282 -1.02595 D19 -3.09005 -0.00052 0.00000 0.04578 0.04577 -3.04428 D20 0.96129 -0.00020 0.00000 0.00857 0.00863 0.96992 D21 -0.98109 0.00025 0.00000 0.00865 0.00868 -0.97241 D22 -3.09270 -0.00009 0.00000 0.00843 0.00839 -3.08431 D23 3.07631 0.00017 0.00000 0.01928 0.01938 3.09569 D24 1.13393 0.00062 0.00000 0.01936 0.01943 1.15335 D25 -0.97768 0.00027 0.00000 0.01913 0.01914 -0.95855 D26 -1.13875 -0.00021 0.00000 0.00487 0.00510 -1.13366 D27 -3.08113 0.00024 0.00000 0.00494 0.00514 -3.07599 D28 1.09044 -0.00010 0.00000 0.00472 0.00485 1.09529 D29 2.95108 -0.00040 0.00000 0.00574 0.00578 2.95686 D30 -0.01342 -0.00039 0.00000 0.00234 0.00237 -0.01106 D31 -0.56296 -0.00052 0.00000 -0.01602 -0.01590 -0.57886 D32 2.75572 -0.00050 0.00000 -0.01942 -0.01931 2.73641 D33 1.14078 -0.00008 0.00000 0.00780 0.00779 1.14856 D34 -1.82373 -0.00006 0.00000 0.00440 0.00438 -1.81936 D35 2.59737 -0.00016 0.00000 0.05794 0.05784 2.65520 D36 -1.67091 0.00001 0.00000 0.05835 0.05836 -1.61255 D37 0.44191 0.00030 0.00000 0.05810 0.05804 0.49996 D38 -0.90360 -0.00024 0.00000 0.03652 0.03647 -0.86713 D39 1.11131 -0.00007 0.00000 0.03693 0.03699 1.14830 D40 -3.05905 0.00022 0.00000 0.03669 0.03667 -3.02238 D41 0.85570 0.00055 0.00000 0.05374 0.05372 0.90942 D42 2.87061 0.00073 0.00000 0.05415 0.05424 2.92485 D43 -1.29976 0.00102 0.00000 0.05391 0.05392 -1.24583 D44 0.90427 -0.00017 0.00000 0.00850 0.00851 0.91278 D45 -1.04448 -0.00023 0.00000 0.00551 0.00546 -1.03902 D46 3.02150 -0.00050 0.00000 -0.00482 -0.00476 3.01674 D47 -1.21741 0.00010 0.00000 0.01054 0.01053 -1.20688 D48 3.11702 0.00005 0.00000 0.00755 0.00748 3.12450 D49 0.89982 -0.00023 0.00000 -0.00278 -0.00273 0.89708 D50 3.02478 0.00015 0.00000 0.00299 0.00269 3.02747 D51 1.07603 0.00009 0.00000 0.00000 -0.00036 1.07567 D52 -1.14117 -0.00018 0.00000 -0.01033 -0.01057 -1.15175 D53 0.15452 -0.00035 0.00000 -0.07145 -0.07145 0.08307 D54 2.33016 -0.00059 0.00000 -0.08072 -0.08075 2.24941 D55 -1.91755 -0.00060 0.00000 -0.08282 -0.08274 -2.00029 D56 -1.99784 -0.00028 0.00000 -0.07606 -0.07601 -2.07385 D57 0.17781 -0.00052 0.00000 -0.08533 -0.08531 0.09249 D58 2.21328 -0.00053 0.00000 -0.08744 -0.08731 2.12597 D59 2.25742 -0.00014 0.00000 -0.07589 -0.07596 2.18146 D60 -1.85012 -0.00038 0.00000 -0.08516 -0.08527 -1.93539 D61 0.18535 -0.00039 0.00000 -0.08726 -0.08726 0.09809 D62 -1.94473 -0.00055 0.00000 -0.00971 -0.00967 -1.95439 D63 1.19952 -0.00025 0.00000 -0.00333 -0.00331 1.19621 D64 -0.00095 -0.00005 0.00000 0.00060 0.00058 -0.00037 D65 -3.13989 0.00025 0.00000 0.00698 0.00694 -3.13295 D66 2.67802 0.00001 0.00000 -0.00353 -0.00350 2.67452 D67 -0.46092 0.00030 0.00000 0.00285 0.00286 -0.45806 D68 0.04914 0.00040 0.00000 -0.00752 -0.00757 0.04157 D69 1.88588 0.00032 0.00000 0.00011 0.00015 1.88603 D70 -1.73136 0.00004 0.00000 -0.01263 -0.01260 -1.74395 D71 -1.82793 0.00017 0.00000 -0.01301 -0.01307 -1.84100 D72 0.00881 0.00010 0.00000 -0.00538 -0.00535 0.00346 D73 2.67476 -0.00019 0.00000 -0.01812 -0.01810 2.65666 D74 1.80460 0.00032 0.00000 -0.00103 -0.00108 1.80352 D75 -2.64185 0.00024 0.00000 0.00661 0.00665 -2.63520 D76 0.02410 -0.00005 0.00000 -0.00614 -0.00610 0.01800 D77 -0.00785 -0.00002 0.00000 0.00480 0.00477 -0.00308 D78 3.13165 -0.00025 0.00000 -0.00025 -0.00027 3.13138 D79 1.94341 0.00037 0.00000 0.00810 0.00813 1.95153 D80 -1.20474 0.00026 0.00000 0.00939 0.00939 -1.19534 D81 -0.01385 -0.00016 0.00000 0.00832 0.00836 -0.00549 D82 3.12119 -0.00026 0.00000 0.00962 0.00962 3.13082 D83 -2.70963 0.00021 0.00000 0.02044 0.02050 -2.68913 D84 0.42541 0.00011 0.00000 0.02174 0.02176 0.44717 D85 0.01328 0.00010 0.00000 -0.00803 -0.00804 0.00524 D86 -3.12307 0.00017 0.00000 -0.00914 -0.00910 -3.13218 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.144116 0.001800 NO RMS Displacement 0.025891 0.001200 NO Predicted change in Energy=-6.529971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936339 1.445887 -0.365213 2 6 0 3.243966 1.133254 -0.001422 3 6 0 2.507706 3.746192 -0.015337 4 6 0 1.556450 2.789908 -0.362009 5 1 0 1.276671 0.679439 -0.799838 6 1 0 0.585877 3.096721 -0.781528 7 1 0 2.290850 4.815754 -0.171907 8 1 0 3.633082 0.113690 -0.158124 9 6 0 3.561776 3.427800 0.989881 10 1 0 4.480579 4.041337 0.789711 11 1 0 3.180936 3.748684 1.999530 12 6 0 3.928585 1.950922 1.040090 13 1 0 5.041058 1.828652 0.962096 14 1 0 3.628980 1.532516 2.042127 15 6 0 3.797528 3.428401 -1.719084 16 6 0 2.828688 3.553189 -2.843774 17 6 0 4.210293 2.082882 -1.680688 18 8 0 2.674151 2.295562 -3.459673 19 8 0 2.181521 4.470572 -3.322603 20 6 0 3.501365 1.377744 -2.783190 21 1 0 5.170640 1.716872 -1.309338 22 8 0 3.490292 0.232370 -3.205279 23 1 0 4.383647 4.293696 -1.398699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392829 0.000000 3 C 2.395888 2.714723 0.000000 4 C 1.396681 2.392120 1.392677 0.000000 5 H 1.100683 2.171098 3.396449 2.173488 0.000000 6 H 2.173090 3.395469 2.168476 1.100974 2.514117 7 H 3.393972 3.807663 1.102498 2.163224 4.304876 8 H 2.167157 1.102487 3.805513 3.393540 2.506899 9 C 2.899362 2.519648 1.490939 2.501169 3.997285 10 H 3.813576 3.257613 2.151149 3.382760 4.908569 11 H 3.527592 3.293668 2.124367 3.022428 4.569787 12 C 2.489776 1.490648 2.521075 2.880418 3.469101 13 H 3.398167 2.154410 3.324186 3.849644 4.312274 14 H 2.944117 2.117484 3.223473 3.414130 3.786537 15 C 3.037655 2.919673 2.160414 2.696620 3.841422 16 C 3.373466 3.755996 2.853128 2.891427 3.852904 17 C 2.703165 2.157664 2.904961 3.046586 3.369226 18 O 3.292718 3.692580 3.741053 3.330039 3.411674 19 O 4.237332 4.826668 3.401342 3.461281 4.642821 20 C 2.881069 2.804329 3.775965 3.411601 3.061140 21 H 3.380164 2.400693 3.589401 3.887314 4.061878 22 O 3.457364 3.337210 4.846458 4.285432 3.299414 23 H 3.894538 3.638633 2.394286 3.365880 4.803622 6 7 8 9 10 6 H 0.000000 7 H 2.496727 0.000000 8 H 4.309590 4.889906 0.000000 9 C 3.479005 2.211655 3.508037 0.000000 10 H 4.304625 2.513830 4.128323 1.122806 0.000000 11 H 3.859232 2.577990 4.251245 1.125787 1.799549 12 C 3.975532 3.515448 2.213247 1.522576 2.176515 13 H 4.949431 4.215731 2.485635 2.178606 2.289067 14 H 4.436242 4.179975 2.618051 2.168834 2.930520 15 C 3.362101 2.566823 3.667553 2.719204 2.671386 16 C 3.080815 3.003700 4.437332 3.905131 4.021101 17 C 3.869464 3.664597 2.555208 3.059627 3.164091 18 O 3.489298 4.160251 4.071896 4.676363 4.936413 19 O 3.300092 3.171433 5.577040 4.646503 4.730860 20 C 3.932125 4.483754 2.916530 4.294466 4.562807 21 H 4.816910 4.380640 2.501913 3.286659 3.207074 22 O 4.744966 5.625603 3.052806 5.274016 5.607926 23 H 4.029480 2.481403 4.424344 2.670311 2.205044 11 12 13 14 15 11 H 0.000000 12 C 2.170587 0.000000 13 H 2.867550 1.121886 0.000000 14 H 2.261406 1.126457 1.802256 0.000000 15 C 3.782969 3.132597 3.360699 4.215388 0.000000 16 C 4.860030 4.342976 4.727924 5.347487 1.489681 17 C 4.168750 2.738505 2.781927 3.807911 1.407931 18 O 5.671974 4.684042 5.037092 5.635933 2.361133 19 O 5.463062 5.332350 5.789243 6.285510 2.503771 20 C 5.347750 3.889540 4.074449 4.829485 2.329211 21 H 4.363002 2.667826 2.277872 3.693646 2.232187 22 O 6.288895 4.600944 4.724405 5.407854 3.538047 23 H 3.645753 3.412237 3.475916 4.475816 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.328820 0.000000 18 O 1.408843 2.360032 0.000000 19 O 1.220530 3.537352 2.234310 0.000000 20 C 2.277877 1.488390 1.408653 3.405663 0.000000 21 H 3.348327 1.092763 3.345337 4.535518 2.252493 22 O 3.405326 2.503432 2.233285 4.437229 1.220722 23 H 2.248219 2.235458 3.341037 2.929513 3.346343 21 22 23 21 H 0.000000 22 O 2.936308 0.000000 23 H 2.695805 4.533893 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 6 0 -0.828987 0.662307 1.444268 2 6 0 -1.289308 1.344613 0.320641 3 6 0 -1.314332 -1.369543 0.271109 4 6 0 -0.852077 -0.733986 1.420864 5 1 0 -0.311054 1.199457 2.253416 6 1 0 -0.364439 -1.313868 2.219671 7 1 0 -1.181472 -2.457978 0.156392 8 1 0 -1.126689 2.431097 0.227991 9 6 0 -2.391734 -0.747014 -0.550209 10 1 0 -2.293532 -1.070822 -1.620815 11 1 0 -3.377344 -1.151614 -0.186520 12 6 0 -2.415596 0.773328 -0.471282 13 1 0 -2.426943 1.211369 -1.504054 14 1 0 -3.371919 1.099728 0.026528 15 6 0 0.285685 -0.713570 -1.023893 16 6 0 1.482341 -1.127638 -0.239220 17 6 0 0.264642 0.694200 -1.027586 18 8 0 2.157178 0.023542 0.212687 19 8 0 1.978205 -2.199042 0.070463 20 6 0 1.449358 1.149974 -0.250396 21 1 0 -0.171886 1.327169 -1.804068 22 8 0 1.914797 2.237687 0.050283 23 1 0 -0.116120 -1.368058 -1.801785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599784 0.8592247 0.6514302 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 468.7872449106 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001627 -0.001399 0.000404 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) = -0.513790225824E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 6 -0.000966361 0.000062144 -0.000605542 2 6 0.001258240 -0.000139255 0.000531972 3 6 0.000836109 0.000117269 0.000047434 4 6 -0.001208024 -0.000085047 -0.000480631 5 1 -0.000332785 0.000217091 0.000191662 6 1 -0.000095016 -0.000443643 0.000085097 7 1 0.000348968 0.000019430 -0.000047731 8 1 -0.000090678 0.000088693 -0.000023514 9 6 0.000099468 0.000419995 0.000031577 10 1 -0.000070861 0.000236829 0.000135680 11 1 -0.000249489 -0.000212525 -0.000030756 12 6 -0.000064966 -0.000168533 0.000079099 13 1 0.000022408 0.000068632 -0.000303309 14 1 0.000331169 -0.000072398 0.000062714 15 6 -0.000461527 0.001488150 0.000112736 16 6 -0.000392434 0.000401193 -0.000023094 17 6 0.000521303 -0.001239720 0.000634584 18 8 -0.000063587 0.000418040 0.000284209 19 8 0.000069214 0.000122147 -0.000054550 20 6 -0.000035325 -0.000877764 -0.000616933 21 1 0.000101324 -0.000217415 -0.000022124 22 8 0.000311189 -0.000155009 0.000061786 23 1 0.000131659 -0.000048303 -0.000050365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488150 RMS 0.000440489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474352 RMS 0.000247437 Search for a saddle point. Step number 45 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 27 29 36 37 40 41 42 43 44 45 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 0 0 0 Eigenvalues --- -0.07051 -0.00135 0.00422 0.00703 0.00808 Eigenvalues --- 0.01093 0.01194 0.01490 0.01763 0.02070 Eigenvalues --- 0.02506 0.02705 0.03360 0.03413 0.03509 Eigenvalues --- 0.03615 0.03683 0.03761 0.03801 0.04118 Eigenvalues --- 0.04275 0.04574 0.04673 0.04827 0.05996 Eigenvalues --- 0.06620 0.07011 0.07301 0.07540 0.08207 Eigenvalues --- 0.09126 0.09563 0.10524 0.10784 0.12290 Eigenvalues --- 0.13242 0.13899 0.16085 0.19576 0.20097 Eigenvalues --- 0.28447 0.28586 0.30443 0.31697 0.31960 Eigenvalues --- 0.32223 0.32262 0.32364 0.32644 0.33047 Eigenvalues --- 0.34037 0.35639 0.36725 0.37358 0.39289 Eigenvalues --- 0.41202 0.43638 0.47363 0.48619 0.54168 Eigenvalues --- 0.58512 1.29194 1.37308 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D5 1 0.57791 0.47773 -0.22272 -0.15195 -0.14831 D32 R7 D73 D83 D84 1 0.13928 -0.13835 0.13416 -0.12782 -0.12541 RFO step: Lambda0=1.300141293D-05 Lambda=-1.59901769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07480591 RMS(Int)= 0.00259720 Iteration 2 RMS(Cart)= 0.00352355 RMS(Int)= 0.00068710 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00068708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 0.00147 0.00000 0.00620 0.00659 2.63866 R2 2.63934 -0.00005 0.00000 0.00689 0.00749 2.64683 R3 2.07999 -0.00003 0.00000 -0.00097 -0.00097 2.07902 R4 2.08340 -0.00011 0.00000 -0.00314 -0.00314 2.08026 R5 2.81692 0.00004 0.00000 -0.00135 -0.00169 2.81523 R6 4.07739 -0.00014 0.00000 0.04575 0.04546 4.12286 R7 2.63178 0.00122 0.00000 0.00476 0.00493 2.63671 R8 2.08342 -0.00004 0.00000 -0.00079 -0.00079 2.08263 R9 2.81747 0.00001 0.00000 -0.00234 -0.00212 2.81535 R10 4.08259 -0.00018 0.00000 0.02760 0.02761 4.11020 R11 2.08054 -0.00007 0.00000 -0.00277 -0.00277 2.07777 R12 2.12180 0.00005 0.00000 -0.00079 -0.00079 2.12101 R13 2.12743 0.00000 0.00000 0.00070 0.00070 2.12813 R14 2.87725 0.00034 0.00000 0.00370 0.00356 2.88081 R15 2.12006 0.00004 0.00000 0.00222 0.00222 2.12228 R16 2.12870 -0.00001 0.00000 -0.00125 -0.00125 2.12745 R17 2.81509 0.00003 0.00000 -0.00276 -0.00279 2.81230 R18 2.66060 0.00147 0.00000 0.00672 0.00594 2.66655 R19 2.06570 0.00002 0.00000 -0.00141 -0.00141 2.06430 R20 2.66233 0.00027 0.00000 -0.00003 0.00030 2.66263 R21 2.30647 0.00008 0.00000 0.00006 0.00006 2.30653 R22 2.81265 0.00041 0.00000 0.00577 0.00559 2.81824 R23 2.06502 0.00015 0.00000 0.00084 0.00084 2.06586 R24 2.66197 0.00063 0.00000 0.00218 0.00242 2.66439 R25 2.30683 0.00012 0.00000 -0.00096 -0.00096 2.30587 A1 2.06094 0.00001 0.00000 0.00553 0.00482 2.06576 A2 2.10540 0.00037 0.00000 0.01615 0.01650 2.12190 A3 2.10363 -0.00037 0.00000 -0.02148 -0.02116 2.08247 A4 2.09648 -0.00005 0.00000 -0.00367 -0.00379 2.09269 A5 2.08352 -0.00001 0.00000 0.02076 0.01980 2.10331 A6 1.68947 0.00024 0.00000 -0.00553 -0.00558 1.68389 A7 2.03140 0.00007 0.00000 -0.00068 -0.00049 2.03091 A8 1.70957 -0.00009 0.00000 -0.01307 -0.01238 1.69719 A9 1.66762 -0.00019 0.00000 -0.02241 -0.02311 1.64451 A10 2.09029 0.00001 0.00000 0.00916 0.00961 2.09990 A11 2.09913 0.00013 0.00000 -0.00239 -0.00310 2.09602 A12 1.68150 0.00032 0.00000 0.02605 0.02581 1.70731 A13 2.02860 -0.00015 0.00000 -0.00796 -0.00764 2.02096 A14 1.71948 -0.00009 0.00000 -0.01713 -0.01666 1.70282 A15 1.64908 -0.00022 0.00000 -0.00705 -0.00765 1.64143 A16 2.06639 -0.00024 0.00000 -0.00943 -0.01035 2.05603 A17 2.10258 -0.00033 0.00000 -0.01858 -0.01814 2.08444 A18 2.10092 0.00059 0.00000 0.02830 0.02876 2.12968 A19 1.91946 -0.00015 0.00000 -0.00041 0.00053 1.91999 A20 1.88035 -0.00003 0.00000 -0.00623 -0.00554 1.87481 A21 1.98198 0.00012 0.00000 0.00009 -0.00262 1.97936 A22 1.85559 0.00004 0.00000 0.00432 0.00392 1.85951 A23 1.91640 0.00009 0.00000 0.00614 0.00669 1.92310 A24 1.90540 -0.00008 0.00000 -0.00392 -0.00289 1.90252 A25 1.98055 0.00001 0.00000 0.00597 0.00272 1.98326 A26 1.92524 -0.00007 0.00000 -0.00824 -0.00728 1.91796 A27 1.87091 0.00004 0.00000 0.00674 0.00772 1.87863 A28 1.92018 0.00005 0.00000 -0.00347 -0.00270 1.91748 A29 1.90239 -0.00002 0.00000 0.00261 0.00370 1.90609 A30 1.85991 -0.00001 0.00000 -0.00379 -0.00425 1.85565 A31 1.76684 -0.00003 0.00000 -0.05562 -0.05397 1.71287 A32 1.86931 -0.00004 0.00000 0.01716 0.01478 1.88409 A33 1.54333 0.00008 0.00000 0.02172 0.02247 1.56580 A34 1.86640 0.00008 0.00000 0.00437 0.00436 1.87076 A35 2.09866 -0.00001 0.00000 0.01214 0.01229 2.11096 A36 2.20347 -0.00007 0.00000 -0.01080 -0.01084 2.19263 A37 1.90352 -0.00023 0.00000 -0.00368 -0.00388 1.89964 A38 2.35181 0.00004 0.00000 0.00228 0.00238 2.35419 A39 2.02783 0.00019 0.00000 0.00142 0.00152 2.02934 A40 1.88655 -0.00013 0.00000 -0.02062 -0.02289 1.86366 A41 1.72609 0.00021 0.00000 0.05400 0.05486 1.78096 A42 1.55249 0.00000 0.00000 -0.02737 -0.02580 1.52669 A43 1.86807 -0.00004 0.00000 -0.00311 -0.00258 1.86550 A44 2.19815 0.00008 0.00000 0.01817 0.01761 2.21576 A45 2.10788 -0.00008 0.00000 -0.01566 -0.01546 2.09242 A46 1.88312 0.00062 0.00000 0.00590 0.00598 1.88909 A47 1.90366 -0.00043 0.00000 -0.00344 -0.00388 1.89978 A48 2.35316 -0.00012 0.00000 -0.00564 -0.00543 2.34773 A49 2.02635 0.00055 0.00000 0.00909 0.00930 2.03566 D1 -2.95585 0.00002 0.00000 0.01613 0.01627 -2.93958 D2 0.59786 -0.00003 0.00000 -0.02861 -0.02900 0.56885 D3 -1.15275 0.00006 0.00000 -0.00376 -0.00276 -1.15551 D4 0.01269 0.00009 0.00000 0.01525 0.01519 0.02788 D5 -2.71678 0.00004 0.00000 -0.02949 -0.03008 -2.74687 D6 1.81580 0.00012 0.00000 -0.00464 -0.00384 1.81195 D7 0.01623 -0.00006 0.00000 -0.02324 -0.02332 -0.00708 D8 2.98398 0.00012 0.00000 -0.01852 -0.01871 2.96527 D9 -2.95249 -0.00020 0.00000 -0.02624 -0.02608 -2.97858 D10 0.01525 -0.00002 0.00000 -0.02152 -0.02148 -0.00622 D11 -0.62553 0.00009 0.00000 0.11608 0.11622 -0.50931 D12 -2.78912 0.00007 0.00000 0.12261 0.12337 -2.66575 D13 1.47574 0.00010 0.00000 0.12762 0.12792 1.60367 D14 2.91320 0.00007 0.00000 0.07391 0.07347 2.98667 D15 0.74961 0.00004 0.00000 0.08044 0.08062 0.83023 D16 -1.26872 0.00008 0.00000 0.08546 0.08518 -1.18354 D17 1.13764 0.00025 0.00000 0.10068 0.09962 1.23726 D18 -1.02595 0.00023 0.00000 0.10722 0.10677 -0.91918 D19 -3.04428 0.00026 0.00000 0.11223 0.11133 -2.93295 D20 0.96992 0.00002 0.00000 0.08981 0.08938 1.05930 D21 -0.97241 0.00001 0.00000 0.07707 0.07704 -0.89537 D22 -3.08431 0.00007 0.00000 0.09373 0.09388 -2.99043 D23 3.09569 0.00000 0.00000 0.08173 0.08149 -3.10601 D24 1.15335 -0.00001 0.00000 0.06899 0.06915 1.22250 D25 -0.95855 0.00005 0.00000 0.08565 0.08598 -0.87256 D26 -1.13366 0.00002 0.00000 0.07396 0.07444 -1.05922 D27 -3.07599 0.00001 0.00000 0.06122 0.06210 -3.01389 D28 1.09529 0.00007 0.00000 0.07788 0.07894 1.17423 D29 2.95686 0.00009 0.00000 -0.00681 -0.00676 2.95010 D30 -0.01106 0.00001 0.00000 -0.00670 -0.00654 -0.01759 D31 -0.57886 0.00003 0.00000 -0.01201 -0.01174 -0.59060 D32 2.73641 -0.00005 0.00000 -0.01190 -0.01151 2.72490 D33 1.14856 0.00000 0.00000 -0.00494 -0.00571 1.14286 D34 -1.81936 -0.00009 0.00000 -0.00484 -0.00548 -1.82484 D35 2.65520 0.00023 0.00000 0.10909 0.10865 2.76386 D36 -1.61255 0.00019 0.00000 0.11055 0.11050 -1.50204 D37 0.49996 0.00014 0.00000 0.10129 0.10138 0.60134 D38 -0.86713 0.00021 0.00000 0.10775 0.10761 -0.75952 D39 1.14830 0.00016 0.00000 0.10921 0.10947 1.25777 D40 -3.02238 0.00012 0.00000 0.09995 0.10034 -2.92204 D41 0.90942 -0.00003 0.00000 0.08327 0.08363 0.99304 D42 2.92485 -0.00008 0.00000 0.08473 0.08548 3.01033 D43 -1.24583 -0.00012 0.00000 0.07547 0.07636 -1.16948 D44 0.91278 0.00001 0.00000 0.07751 0.07783 0.99061 D45 -1.03902 -0.00005 0.00000 0.08979 0.09046 -0.94857 D46 3.01674 0.00001 0.00000 0.08985 0.09011 3.10685 D47 -1.20688 -0.00007 0.00000 0.06549 0.06548 -1.14140 D48 3.12450 -0.00012 0.00000 0.07776 0.07811 -3.08058 D49 0.89708 -0.00006 0.00000 0.07782 0.07776 0.97484 D50 3.02747 0.00015 0.00000 0.07797 0.07739 3.10487 D51 1.07567 0.00009 0.00000 0.09024 0.09002 1.16569 D52 -1.15175 0.00015 0.00000 0.09030 0.08967 -1.06208 D53 0.08307 -0.00008 0.00000 -0.14085 -0.14068 -0.05761 D54 2.24941 -0.00012 0.00000 -0.14997 -0.15032 2.09909 D55 -2.00029 -0.00012 0.00000 -0.15499 -0.15484 -2.15513 D56 -2.07385 -0.00004 0.00000 -0.14506 -0.14459 -2.21843 D57 0.09249 -0.00008 0.00000 -0.15419 -0.15422 -0.06173 D58 2.12597 -0.00008 0.00000 -0.15921 -0.15874 1.96723 D59 2.18146 -0.00010 0.00000 -0.15149 -0.15143 2.03002 D60 -1.93539 -0.00014 0.00000 -0.16062 -0.16107 -2.09646 D61 0.09809 -0.00014 0.00000 -0.16564 -0.16559 -0.06750 D62 -1.95439 -0.00003 0.00000 0.00084 0.00226 -1.95214 D63 1.19621 0.00007 0.00000 -0.00250 -0.00135 1.19487 D64 -0.00037 -0.00006 0.00000 -0.00155 -0.00183 -0.00220 D65 -3.13295 0.00004 0.00000 -0.00489 -0.00544 -3.13838 D66 2.67452 -0.00010 0.00000 0.00558 0.00576 2.68027 D67 -0.45806 0.00000 0.00000 0.00224 0.00215 -0.45591 D68 0.04157 -0.00010 0.00000 -0.10732 -0.10660 -0.06503 D69 1.88603 0.00008 0.00000 -0.05612 -0.05534 1.83070 D70 -1.74395 -0.00003 0.00000 -0.06310 -0.06190 -1.80585 D71 -1.84100 -0.00008 0.00000 -0.05367 -0.05371 -1.89471 D72 0.00346 0.00009 0.00000 -0.00247 -0.00245 0.00102 D73 2.65666 -0.00001 0.00000 -0.00945 -0.00901 2.64765 D74 1.80352 -0.00006 0.00000 -0.06970 -0.07007 1.73345 D75 -2.63520 0.00011 0.00000 -0.01851 -0.01881 -2.65401 D76 0.01800 0.00000 0.00000 -0.02549 -0.02538 -0.00738 D77 -0.00308 0.00000 0.00000 0.00513 0.00558 0.00251 D78 3.13138 -0.00008 0.00000 0.00778 0.00844 3.13982 D79 1.95153 -0.00016 0.00000 0.00373 0.00225 1.95378 D80 -1.19534 -0.00014 0.00000 0.00330 0.00206 -1.19329 D81 -0.00549 -0.00010 0.00000 0.00575 0.00597 0.00048 D82 3.13082 -0.00007 0.00000 0.00532 0.00578 3.13660 D83 -2.68913 -0.00005 0.00000 0.00113 0.00118 -2.68796 D84 0.44717 -0.00002 0.00000 0.00070 0.00099 0.44816 D85 0.00524 0.00006 0.00000 -0.00668 -0.00711 -0.00187 D86 -3.13218 0.00004 0.00000 -0.00629 -0.00692 -3.13909 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.317265 0.001800 NO RMS Displacement 0.074769 0.001200 NO Predicted change in Energy=-8.696868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932660 1.419421 -0.325204 2 6 0 3.246876 1.129981 0.047302 3 6 0 2.481719 3.732936 -0.046206 4 6 0 1.536568 2.761831 -0.378567 5 1 0 1.263847 0.644034 -0.727495 6 1 0 0.566635 3.021516 -0.826580 7 1 0 2.278506 4.797827 -0.244422 8 1 0 3.642781 0.111233 -0.083959 9 6 0 3.505665 3.451986 0.998861 10 1 0 4.386319 4.135254 0.867131 11 1 0 3.048424 3.706851 1.995961 12 6 0 3.965949 1.998839 1.020639 13 1 0 5.072328 1.946184 0.835114 14 1 0 3.796869 1.572074 2.048600 15 6 0 3.852265 3.390322 -1.699974 16 6 0 2.891278 3.599550 -2.816880 17 6 0 4.200402 2.022865 -1.700112 18 8 0 2.677722 2.369400 -3.469884 19 8 0 2.286585 4.560809 -3.264203 20 6 0 3.452703 1.385639 -2.822167 21 1 0 5.139072 1.583636 -1.352151 22 8 0 3.383851 0.252622 -3.269886 23 1 0 4.481955 4.207232 -1.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.394089 2.714698 0.000000 4 C 1.400644 2.401969 1.395285 0.000000 5 H 1.100169 2.183772 3.389496 2.163606 0.000000 6 H 2.164280 3.394888 2.186927 1.099509 2.479585 7 H 3.397023 3.804726 1.102079 2.171116 4.303125 8 H 2.166580 1.100826 3.803449 3.398323 2.521378 9 C 2.891162 2.522726 1.489820 2.500193 3.986308 10 H 3.849397 3.316944 2.150242 3.399873 4.947856 11 H 3.444572 3.236807 2.119500 2.969369 4.470210 12 C 2.506249 1.489754 2.519561 2.905482 3.491823 13 H 3.388412 2.149211 3.268097 3.826213 4.317623 14 H 3.022172 2.122058 3.284381 3.523581 3.870938 15 C 3.075602 2.920379 2.175024 2.739265 3.897142 16 C 3.446790 3.798521 2.803955 2.912453 3.968518 17 C 2.719774 2.181722 2.934896 3.064076 3.386814 18 O 3.368470 3.772360 3.690423 3.318506 3.535056 19 O 4.316399 4.864032 3.328506 3.482204 4.777238 20 C 2.923439 2.888179 3.762787 3.396566 3.119089 21 H 3.370856 2.396807 3.658758 3.913317 4.036139 22 O 3.484039 3.433986 4.828927 4.250684 3.333372 23 H 3.911649 3.594445 2.429053 3.418949 4.840247 6 7 8 9 10 6 H 0.000000 7 H 2.534697 0.000000 8 H 4.299292 4.883765 0.000000 9 C 3.486465 2.205212 3.514532 0.000000 10 H 4.324240 2.473343 4.201210 1.122390 0.000000 11 H 3.820432 2.608125 4.196165 1.126159 1.802152 12 C 4.001677 3.504593 2.210799 1.524458 2.182784 13 H 4.921263 4.135542 2.501068 2.179148 2.294268 14 H 4.560916 4.238969 2.589518 2.172745 2.883265 15 C 3.419679 2.564454 3.661668 2.721700 2.725833 16 C 3.114384 2.903256 4.494660 3.867703 4.011740 17 C 3.868413 3.676021 2.564611 3.132013 3.329788 18 O 3.445142 4.057122 4.182720 4.671956 4.984701 19 O 3.357031 3.029079 5.634887 4.570488 4.653804 20 C 3.871415 4.434696 3.026223 4.344289 4.694991 21 H 4.821920 4.443076 2.452585 3.418481 3.464478 22 O 4.644699 5.570827 3.199558 5.336008 5.761483 23 H 4.123039 2.530752 4.365724 2.644752 2.210566 11 12 13 14 15 11 H 0.000000 12 C 2.170348 0.000000 13 H 2.922961 1.123061 0.000000 14 H 2.262789 1.125797 1.799805 0.000000 15 C 3.795562 3.057922 3.162398 4.166641 0.000000 16 C 4.816601 4.294618 4.563733 5.348237 1.488204 17 C 4.221827 2.730940 2.682072 3.797221 1.411076 18 O 5.639296 4.686325 4.944316 5.686993 2.356781 19 O 5.383212 5.267240 5.603662 6.280077 2.503639 20 C 5.363378 3.925123 4.038948 4.886468 2.331891 21 H 4.482043 2.679318 2.218113 3.656057 2.245209 22 O 6.306612 4.668696 4.750804 5.495255 3.539660 23 H 3.665422 3.273650 3.192623 4.347104 1.092380 16 17 18 19 20 16 C 0.000000 17 C 2.333861 0.000000 18 O 1.409004 2.360240 0.000000 19 O 1.220562 3.542631 2.235524 0.000000 20 C 2.283994 1.491347 1.409936 3.411294 0.000000 21 H 3.355878 1.093207 3.340728 4.544907 2.245883 22 O 3.413176 2.502940 2.240394 4.445728 1.220214 23 H 2.253915 2.231652 3.341926 2.940490 3.349178 21 22 23 21 H 0.000000 22 O 2.920635 0.000000 23 H 2.704663 4.535250 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 6 0 -0.878435 0.757926 1.425281 2 6 0 -1.336983 1.375250 0.259800 3 6 0 -1.286932 -1.337735 0.342230 4 6 0 -0.847392 -0.641698 1.468799 5 1 0 -0.397490 1.332714 2.230689 6 1 0 -0.338273 -1.145101 2.303248 7 1 0 -1.115300 -2.423011 0.256820 8 1 0 -1.196542 2.458179 0.120668 9 6 0 -2.394207 -0.789082 -0.489927 10 1 0 -2.355360 -1.231408 -1.520751 11 1 0 -3.363309 -1.132110 -0.030137 12 6 0 -2.394316 0.733250 -0.570410 13 1 0 -2.290379 1.058826 -1.640206 14 1 0 -3.389459 1.122849 -0.216400 15 6 0 0.271404 -0.692451 -1.031060 16 6 0 1.448310 -1.157208 -0.247705 17 6 0 0.298234 0.718363 -1.026465 18 8 0 2.162496 -0.032573 0.211015 19 8 0 1.902267 -2.247732 0.059625 20 6 0 1.496958 1.126249 -0.238552 21 1 0 -0.101913 1.385799 -1.794263 22 8 0 1.991990 2.197070 0.073227 23 1 0 -0.165851 -1.318046 -1.812553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505889 0.8542310 0.6496189 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 468.0635473826 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.011771 0.002758 0.006266 Ang= 1.56 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) = -0.511459202645E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 6 0.006238014 0.000764249 0.001738387 2 6 -0.007865833 0.001202205 -0.002402924 3 6 -0.004683816 -0.001388394 -0.000024138 4 6 0.006795878 0.001010902 0.001839583 5 1 0.001293371 -0.001417057 0.000326842 6 1 0.000242229 0.002118493 0.000075994 7 1 -0.000771368 -0.000057621 -0.000622909 8 1 -0.000008106 -0.000896771 0.000491220 9 6 -0.000392634 -0.002152795 -0.000068543 10 1 0.000146132 -0.000472535 0.000327407 11 1 0.000090961 0.000095910 0.000024164 12 6 -0.000106800 0.000782181 -0.000393040 13 1 -0.000117577 0.000040371 0.000192001 14 1 -0.000351177 0.000176163 0.000015014 15 6 0.002730200 -0.006626025 -0.001524729 16 6 0.000978013 -0.001403058 0.000456503 17 6 -0.001519683 0.005552427 -0.002633315 18 8 -0.000548415 -0.001900958 -0.000802898 19 8 0.000253372 -0.000211557 -0.000128046 20 6 -0.000550614 0.002463357 0.002685622 21 1 -0.000362243 0.001050646 0.000510727 22 8 -0.000363846 0.000739923 -0.000843266 23 1 -0.001126059 0.000529946 0.000760345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007865833 RMS 0.002162787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008253548 RMS 0.001164054 Search for a saddle point. Step number 46 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 31 32 34 35 38 39 41 42 43 45 46 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 0 0 0 0 Eigenvalues --- -0.07498 0.00120 0.00230 0.00765 0.00885 Eigenvalues --- 0.01082 0.01164 0.01483 0.01752 0.02098 Eigenvalues --- 0.02566 0.02689 0.03350 0.03407 0.03506 Eigenvalues --- 0.03611 0.03684 0.03761 0.03814 0.04219 Eigenvalues --- 0.04249 0.04620 0.04659 0.04841 0.06083 Eigenvalues --- 0.06640 0.07011 0.07296 0.07544 0.08615 Eigenvalues --- 0.09136 0.09601 0.10534 0.10749 0.12416 Eigenvalues --- 0.13219 0.13932 0.16098 0.19584 0.20250 Eigenvalues --- 0.28538 0.28803 0.30454 0.31756 0.31960 Eigenvalues --- 0.32227 0.32263 0.32366 0.32649 0.33057 Eigenvalues --- 0.34050 0.35889 0.36787 0.37360 0.39365 Eigenvalues --- 0.41212 0.44033 0.47377 0.48666 0.54339 Eigenvalues --- 0.59141 1.29198 1.37320 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 R7 1 0.56675 0.48243 -0.21841 -0.16439 -0.15124 D5 D73 D32 D83 D84 1 -0.14455 0.14017 0.13676 -0.12331 -0.12095 RFO step: Lambda0=2.662531209D-04 Lambda=-9.02506361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02711763 RMS(Int)= 0.00032022 Iteration 2 RMS(Cart)= 0.00043297 RMS(Int)= 0.00010712 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63866 -0.00825 0.00000 -0.00624 -0.00614 2.63251 R2 2.64683 0.00007 0.00000 -0.00631 -0.00624 2.64060 R3 2.07902 0.00009 0.00000 0.00090 0.00090 2.07992 R4 2.08026 0.00077 0.00000 0.00287 0.00287 2.08313 R5 2.81523 -0.00050 0.00000 0.00187 0.00179 2.81702 R6 4.12286 0.00077 0.00000 -0.03461 -0.03466 4.08820 R7 2.63671 -0.00685 0.00000 -0.00388 -0.00391 2.63279 R8 2.08263 0.00020 0.00000 0.00049 0.00049 2.08311 R9 2.81535 -0.00033 0.00000 0.00152 0.00159 2.81694 R10 4.11020 0.00065 0.00000 -0.02445 -0.02442 4.08578 R11 2.07777 0.00026 0.00000 0.00208 0.00208 2.07985 R12 2.12101 -0.00021 0.00000 -0.00027 -0.00027 2.12074 R13 2.12813 0.00001 0.00000 0.00007 0.00007 2.12820 R14 2.88081 -0.00198 0.00000 -0.00287 -0.00289 2.87792 R15 2.12228 -0.00015 0.00000 -0.00094 -0.00094 2.12134 R16 2.12745 0.00000 0.00000 0.00035 0.00035 2.12780 R17 2.81230 -0.00006 0.00000 0.00165 0.00166 2.81396 R18 2.66655 -0.00605 0.00000 -0.00404 -0.00411 2.66244 R19 2.06430 0.00000 0.00000 0.00092 0.00092 2.06522 R20 2.66263 -0.00067 0.00000 -0.00005 -0.00001 2.66262 R21 2.30653 -0.00025 0.00000 0.00004 0.00004 2.30656 R22 2.81824 -0.00098 0.00000 -0.00367 -0.00370 2.81453 R23 2.06586 -0.00057 0.00000 -0.00030 -0.00030 2.06556 R24 2.66439 -0.00229 0.00000 -0.00192 -0.00191 2.66248 R25 2.30587 -0.00036 0.00000 0.00064 0.00064 2.30651 A1 2.06576 0.00010 0.00000 -0.00201 -0.00202 2.06374 A2 2.12190 -0.00206 0.00000 -0.01577 -0.01576 2.10614 A3 2.08247 0.00195 0.00000 0.01813 0.01813 2.10060 A4 2.09269 0.00027 0.00000 0.00145 0.00130 2.09399 A5 2.10331 0.00000 0.00000 -0.00763 -0.00770 2.09561 A6 1.68389 -0.00092 0.00000 0.00151 0.00146 1.68534 A7 2.03091 -0.00036 0.00000 -0.00293 -0.00307 2.02784 A8 1.69719 0.00045 0.00000 0.01493 0.01508 1.71227 A9 1.64451 0.00076 0.00000 0.00929 0.00919 1.65370 A10 2.09990 0.00016 0.00000 -0.00567 -0.00558 2.09431 A11 2.09602 -0.00078 0.00000 -0.00621 -0.00618 2.08984 A12 1.70731 -0.00144 0.00000 -0.01585 -0.01590 1.69141 A13 2.02096 0.00068 0.00000 0.00979 0.00965 2.03061 A14 1.70282 0.00014 0.00000 0.00684 0.00681 1.70963 A15 1.64143 0.00122 0.00000 0.01566 0.01555 1.65697 A16 2.05603 0.00125 0.00000 0.00712 0.00698 2.06302 A17 2.08444 0.00153 0.00000 0.01599 0.01606 2.10050 A18 2.12968 -0.00280 0.00000 -0.02273 -0.02266 2.10701 A19 1.91999 0.00053 0.00000 0.00258 0.00263 1.92262 A20 1.87481 0.00017 0.00000 -0.00072 -0.00072 1.87409 A21 1.97936 -0.00053 0.00000 0.00215 0.00207 1.98143 A22 1.85951 -0.00013 0.00000 -0.00096 -0.00098 1.85853 A23 1.92310 -0.00020 0.00000 -0.00384 -0.00388 1.91921 A24 1.90252 0.00020 0.00000 0.00068 0.00077 1.90329 A25 1.98326 -0.00008 0.00000 -0.00039 -0.00063 1.98264 A26 1.91796 0.00025 0.00000 0.00204 0.00210 1.92006 A27 1.87863 -0.00009 0.00000 -0.00189 -0.00180 1.87683 A28 1.91748 -0.00012 0.00000 0.00058 0.00061 1.91809 A29 1.90609 -0.00001 0.00000 -0.00225 -0.00215 1.90394 A30 1.85565 0.00006 0.00000 0.00198 0.00195 1.85760 A31 1.71287 0.00014 0.00000 0.02465 0.02496 1.73783 A32 1.88409 0.00007 0.00000 -0.00331 -0.00370 1.88039 A33 1.56580 -0.00051 0.00000 -0.01713 -0.01701 1.54879 A34 1.87076 -0.00027 0.00000 -0.00295 -0.00303 1.86773 A35 2.11096 -0.00009 0.00000 -0.00615 -0.00606 2.10490 A36 2.19263 0.00053 0.00000 0.00834 0.00837 2.20100 A37 1.89964 0.00096 0.00000 0.00304 0.00303 1.90267 A38 2.35419 -0.00036 0.00000 -0.00213 -0.00213 2.35206 A39 2.02934 -0.00060 0.00000 -0.00092 -0.00091 2.02843 A40 1.86366 0.00039 0.00000 0.01118 0.01085 1.87451 A41 1.78096 -0.00083 0.00000 -0.02504 -0.02495 1.75600 A42 1.52669 0.00006 0.00000 0.01590 0.01628 1.54297 A43 1.86550 0.00032 0.00000 0.00138 0.00149 1.86699 A44 2.21576 -0.00046 0.00000 -0.01317 -0.01333 2.20243 A45 2.09242 0.00029 0.00000 0.00934 0.00940 2.10182 A46 1.88909 -0.00244 0.00000 -0.00465 -0.00467 1.88443 A47 1.89978 0.00143 0.00000 0.00322 0.00314 1.90292 A48 2.34773 0.00050 0.00000 0.00431 0.00434 2.35208 A49 2.03566 -0.00193 0.00000 -0.00755 -0.00752 2.02814 D1 -2.93958 -0.00021 0.00000 -0.01441 -0.01436 -2.95394 D2 0.56885 0.00015 0.00000 0.01477 0.01476 0.58362 D3 -1.15551 -0.00017 0.00000 0.00446 0.00467 -1.15084 D4 0.02788 -0.00004 0.00000 -0.01017 -0.01019 0.01769 D5 -2.74687 0.00032 0.00000 0.01901 0.01893 -2.72794 D6 1.81195 0.00000 0.00000 0.00870 0.00884 1.82079 D7 -0.00708 0.00006 0.00000 0.00265 0.00263 -0.00445 D8 2.96527 -0.00032 0.00000 0.00282 0.00281 2.96808 D9 -2.97858 0.00030 0.00000 0.00192 0.00193 -2.97664 D10 -0.00622 -0.00008 0.00000 0.00209 0.00212 -0.00411 D11 -0.50931 0.00001 0.00000 -0.03143 -0.03140 -0.54071 D12 -2.66575 0.00003 0.00000 -0.03347 -0.03335 -2.69910 D13 1.60367 -0.00011 0.00000 -0.03585 -0.03576 1.56790 D14 2.98667 0.00024 0.00000 -0.00418 -0.00428 2.98239 D15 0.83023 0.00026 0.00000 -0.00622 -0.00623 0.82400 D16 -1.18354 0.00011 0.00000 -0.00860 -0.00865 -1.19218 D17 1.23726 -0.00060 0.00000 -0.02534 -0.02553 1.21172 D18 -0.91918 -0.00058 0.00000 -0.02738 -0.02748 -0.94667 D19 -2.93295 -0.00073 0.00000 -0.02976 -0.02989 -2.96285 D20 1.05930 -0.00015 0.00000 -0.03660 -0.03668 1.02262 D21 -0.89537 -0.00030 0.00000 -0.03174 -0.03172 -0.92709 D22 -2.99043 -0.00055 0.00000 -0.04302 -0.04289 -3.03332 D23 -3.10601 0.00003 0.00000 -0.03163 -0.03174 -3.13775 D24 1.22250 -0.00012 0.00000 -0.02678 -0.02678 1.19572 D25 -0.87256 -0.00037 0.00000 -0.03805 -0.03795 -0.91051 D26 -1.05922 -0.00014 0.00000 -0.03071 -0.03073 -1.08995 D27 -3.01389 -0.00029 0.00000 -0.02586 -0.02577 -3.03967 D28 1.17423 -0.00054 0.00000 -0.03713 -0.03693 1.13729 D29 2.95010 -0.00040 0.00000 0.00281 0.00278 2.95288 D30 -0.01759 -0.00047 0.00000 -0.00144 -0.00140 -0.01900 D31 -0.59060 -0.00009 0.00000 -0.00103 -0.00105 -0.59165 D32 2.72490 -0.00016 0.00000 -0.00528 -0.00524 2.71966 D33 1.14286 0.00029 0.00000 0.00632 0.00620 1.14906 D34 -1.82484 0.00023 0.00000 0.00207 0.00202 -1.82282 D35 2.76386 -0.00063 0.00000 -0.01943 -0.01947 2.74439 D36 -1.50204 -0.00042 0.00000 -0.01963 -0.01965 -1.52170 D37 0.60134 -0.00039 0.00000 -0.01795 -0.01790 0.58344 D38 -0.75952 -0.00043 0.00000 -0.02632 -0.02636 -0.78588 D39 1.25777 -0.00022 0.00000 -0.02652 -0.02655 1.23122 D40 -2.92204 -0.00019 0.00000 -0.02484 -0.02479 -2.94683 D41 0.99304 0.00046 0.00000 -0.00918 -0.00902 0.98402 D42 3.01033 0.00067 0.00000 -0.00937 -0.00921 3.00112 D43 -1.16948 0.00070 0.00000 -0.00769 -0.00746 -1.17694 D44 0.99061 0.00021 0.00000 -0.03112 -0.03098 0.95963 D45 -0.94857 0.00042 0.00000 -0.03692 -0.03672 -0.98529 D46 3.10685 0.00004 0.00000 -0.03818 -0.03814 3.06872 D47 -1.14140 0.00036 0.00000 -0.02306 -0.02297 -1.16437 D48 -3.08058 0.00057 0.00000 -0.02885 -0.02872 -3.10929 D49 0.97484 0.00019 0.00000 -0.03011 -0.03013 0.94472 D50 3.10487 -0.00057 0.00000 -0.03692 -0.03691 3.06795 D51 1.16569 -0.00036 0.00000 -0.04272 -0.04266 1.12303 D52 -1.06208 -0.00074 0.00000 -0.04397 -0.04407 -1.10615 D53 -0.05761 -0.00013 0.00000 0.02942 0.02945 -0.02815 D54 2.09909 0.00006 0.00000 0.03225 0.03222 2.13131 D55 -2.15513 0.00005 0.00000 0.03367 0.03367 -2.12146 D56 -2.21843 -0.00028 0.00000 0.02740 0.02747 -2.19096 D57 -0.06173 -0.00009 0.00000 0.03024 0.03023 -0.03150 D58 1.96723 -0.00010 0.00000 0.03166 0.03169 1.99892 D59 2.03002 -0.00012 0.00000 0.03035 0.03041 2.06043 D60 -2.09646 0.00006 0.00000 0.03319 0.03317 -2.06329 D61 -0.06750 0.00006 0.00000 0.03461 0.03463 -0.03287 D62 -1.95214 0.00021 0.00000 0.00544 0.00568 -1.94646 D63 1.19487 -0.00005 0.00000 0.00838 0.00857 1.20344 D64 -0.00220 0.00026 0.00000 0.01066 0.01062 0.00842 D65 -3.13838 0.00001 0.00000 0.01360 0.01350 -3.12488 D66 2.68027 0.00074 0.00000 0.01175 0.01179 2.69207 D67 -0.45591 0.00048 0.00000 0.01469 0.01468 -0.44123 D68 -0.06503 0.00042 0.00000 0.04337 0.04358 -0.02145 D69 1.83070 -0.00021 0.00000 0.02046 0.02063 1.85133 D70 -1.80585 0.00022 0.00000 0.01893 0.01921 -1.78664 D71 -1.89471 0.00034 0.00000 0.01817 0.01823 -1.87648 D72 0.00102 -0.00029 0.00000 -0.00474 -0.00472 -0.00371 D73 2.64765 0.00014 0.00000 -0.00628 -0.00614 2.64151 D74 1.73345 0.00006 0.00000 0.02212 0.02209 1.75554 D75 -2.65401 -0.00057 0.00000 -0.00079 -0.00086 -2.65487 D76 -0.00738 -0.00014 0.00000 -0.00233 -0.00227 -0.00965 D77 0.00251 -0.00013 0.00000 -0.01233 -0.01226 -0.00975 D78 3.13982 0.00008 0.00000 -0.01466 -0.01455 3.12527 D79 1.95378 0.00043 0.00000 -0.00019 -0.00042 1.95336 D80 -1.19329 0.00004 0.00000 -0.00545 -0.00566 -1.19895 D81 0.00048 0.00022 0.00000 -0.00266 -0.00263 -0.00215 D82 3.13660 -0.00017 0.00000 -0.00792 -0.00787 3.12873 D83 -2.68796 0.00009 0.00000 0.00617 0.00621 -2.68174 D84 0.44816 -0.00030 0.00000 0.00091 0.00098 0.44913 D85 -0.00187 -0.00005 0.00000 0.00937 0.00931 0.00743 D86 -3.13909 0.00025 0.00000 0.01354 0.01341 -3.12568 Item Value Threshold Converged? Maximum Force 0.008254 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.106682 0.001800 NO RMS Displacement 0.027098 0.001200 NO Predicted change in Energy=-3.397878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937997 1.434437 -0.343500 2 6 0 3.247680 1.133289 0.023479 3 6 0 2.498688 3.742202 -0.037715 4 6 0 1.553016 2.777263 -0.377778 5 1 0 1.275773 0.655369 -0.750850 6 1 0 0.585999 3.067527 -0.815923 7 1 0 2.289386 4.808440 -0.223381 8 1 0 3.635230 0.109814 -0.108704 9 6 0 3.521441 3.440420 1.003904 10 1 0 4.415771 4.105386 0.871884 11 1 0 3.072221 3.703493 2.002558 12 6 0 3.956883 1.981203 1.023610 13 1 0 5.066485 1.911473 0.868470 14 1 0 3.749922 1.548912 2.042495 15 6 0 3.828726 3.403056 -1.708240 16 6 0 2.865894 3.577540 -2.830685 17 6 0 4.200773 2.044267 -1.691731 18 8 0 2.664871 2.333363 -3.460678 19 8 0 2.253276 4.524032 -3.298306 20 6 0 3.463423 1.378144 -2.801177 21 1 0 5.153080 1.640090 -1.338873 22 8 0 3.416502 0.240466 -3.240768 23 1 0 4.437941 4.241855 -1.362364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.394506 2.714989 0.000000 4 C 1.397343 2.394900 1.393214 0.000000 5 H 1.100646 2.171731 3.395971 2.172207 0.000000 6 H 2.172111 3.395647 2.172365 1.100612 2.509687 7 H 3.394378 3.806049 1.102336 2.166047 4.307394 8 H 2.165723 1.102346 3.806706 3.394599 2.505399 9 C 2.889076 2.521712 1.490660 2.494699 3.984809 10 H 3.840637 3.304177 2.152784 3.394249 4.939177 11 H 3.455295 3.248613 2.119706 2.971849 4.483252 12 C 2.498768 1.490701 2.520686 2.894162 3.477772 13 H 3.388786 2.151193 3.281208 3.827165 4.309234 14 H 2.998191 2.121654 3.271602 3.491843 3.837006 15 C 3.051694 2.913471 2.162099 2.709354 3.870911 16 C 3.411741 3.777086 2.821813 2.894968 3.923427 17 C 2.703660 2.163380 2.918192 3.045385 3.371931 18 O 3.324638 3.730844 3.705282 3.307195 3.476841 19 O 4.286710 4.849768 3.361984 3.474342 4.734090 20 C 2.893142 2.843446 3.762473 3.388222 3.084163 21 H 3.371917 2.396539 3.627352 3.895808 4.043385 22 O 3.464926 3.388355 4.833641 4.254953 3.309767 23 H 3.894792 3.605616 2.401052 3.381897 4.820388 6 7 8 9 10 6 H 0.000000 7 H 2.506673 0.000000 8 H 4.306511 4.888920 0.000000 9 C 3.473851 2.212616 3.513372 0.000000 10 H 4.311959 2.493071 4.187528 1.122245 0.000000 11 H 3.811769 2.605483 4.205821 1.126195 1.801406 12 C 3.990844 3.511239 2.210813 1.522928 2.178474 13 H 4.924266 4.158947 2.499867 2.177885 2.288383 14 H 4.526273 4.229880 2.590717 2.169949 2.889505 15 C 3.379954 2.559195 3.666251 2.729752 2.737687 16 C 3.085012 2.940325 4.475062 3.892636 4.048426 17 C 3.857550 3.667439 2.562795 3.110817 3.296446 18 O 3.443172 4.092321 4.137813 4.678865 4.997680 19 O 3.326176 3.088261 5.618602 4.614268 4.716157 20 C 3.882630 4.448632 2.981206 4.328393 4.672921 21 H 4.813448 4.414013 2.481719 3.375209 3.392456 22 O 4.678023 5.589401 3.142410 5.316762 5.731497 23 H 4.063877 2.496916 4.392012 2.661107 2.238522 11 12 13 14 15 11 H 0.000000 12 C 2.169619 0.000000 13 H 2.911113 1.122563 0.000000 14 H 2.259002 1.125982 1.800867 0.000000 15 C 3.799024 3.082384 3.224330 4.184743 0.000000 16 C 4.839284 4.312092 4.615423 5.352076 1.489085 17 C 4.204097 2.727001 2.705868 3.793822 1.408900 18 O 5.647135 4.679973 4.968628 5.663710 2.360051 19 O 5.426151 5.295962 5.665831 6.294081 2.503386 20 C 5.351276 3.903354 4.039871 4.855142 2.329855 21 H 4.444408 2.669939 2.225649 3.662078 2.235709 22 O 6.293135 4.637575 4.732922 5.453079 3.538439 23 H 3.671202 3.321872 3.286696 4.395267 1.092866 16 17 18 19 20 16 C 0.000000 17 C 2.330246 0.000000 18 O 1.408999 2.360454 0.000000 19 O 1.220581 3.538794 2.234907 0.000000 20 C 2.279310 1.489387 1.408925 3.407082 0.000000 21 H 3.348199 1.093049 3.342733 4.534905 2.249864 22 O 3.406964 2.503657 2.234620 4.439071 1.220555 23 H 2.251358 2.234754 3.345002 2.932620 3.349732 21 22 23 21 H 0.000000 22 O 2.931187 0.000000 23 H 2.698362 4.536833 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 6 0 -0.853724 0.720338 1.427876 2 6 0 -1.313811 1.362188 0.280277 3 6 0 -1.294691 -1.352533 0.313240 4 6 0 -0.841156 -0.676855 1.444084 5 1 0 -0.363535 1.290364 2.231746 6 1 0 -0.337622 -1.219043 2.258842 7 1 0 -1.134747 -2.439159 0.219401 8 1 0 -1.173378 2.449288 0.163396 9 6 0 -2.403311 -0.774519 -0.498505 10 1 0 -2.370710 -1.182257 -1.543551 11 1 0 -3.371724 -1.130102 -0.046782 12 6 0 -2.400886 0.747991 -0.534105 13 1 0 -2.333834 1.105223 -1.596196 14 1 0 -3.381764 1.127277 -0.131792 15 6 0 0.274239 -0.702502 -1.024891 16 6 0 1.463495 -1.143284 -0.244663 17 6 0 0.281048 0.706381 -1.026075 18 8 0 2.156236 -0.006770 0.217641 19 8 0 1.941742 -2.225437 0.055408 20 6 0 1.472123 1.136008 -0.241833 21 1 0 -0.131868 1.353141 -1.804508 22 8 0 1.958521 2.213598 0.061435 23 1 0 -0.152769 -1.345134 -1.798870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8575462 0.6506052 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 468.5763245048 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004097 -0.001931 -0.002919 Ang= -0.62 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) = -0.514890939504E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 6 0.000169165 0.000031584 0.000074204 2 6 -0.000119571 0.000201822 -0.000087489 3 6 0.000006699 -0.000173133 0.000178244 4 6 0.000094328 0.000007159 -0.000078696 5 1 -0.000051133 0.000049640 -0.000002379 6 1 -0.000016445 -0.000050004 0.000005947 7 1 0.000019788 -0.000007172 0.000044586 8 1 -0.000031374 -0.000010666 -0.000029220 9 6 -0.000142190 -0.000018044 -0.000099421 10 1 0.000008413 -0.000003433 -0.000060245 11 1 0.000068296 0.000086751 0.000015090 12 6 0.000020027 -0.000060757 -0.000116179 13 1 0.000016822 -0.000065312 0.000082682 14 1 -0.000067293 -0.000010689 -0.000007897 15 6 0.000054660 -0.000470639 -0.000099023 16 6 -0.000033529 -0.000094962 0.000112994 17 6 0.000000161 0.000456294 0.000063303 18 8 0.000008120 0.000024441 0.000021043 19 8 0.000028722 0.000019579 -0.000033324 20 6 -0.000003543 -0.000008975 0.000047475 21 1 -0.000037988 0.000076144 -0.000007361 22 8 0.000024684 0.000003503 0.000013617 23 1 -0.000016820 0.000016870 -0.000037949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470639 RMS 0.000104434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431183 RMS 0.000052313 Search for a saddle point. Step number 47 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 31 32 34 35 37 38 39 40 41 42 43 45 46 47 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 0 0 0 0 0 Eigenvalues --- -0.07024 0.00071 0.00427 0.00734 0.00849 Eigenvalues --- 0.01081 0.01169 0.01475 0.01751 0.02119 Eigenvalues --- 0.02578 0.02696 0.03347 0.03400 0.03508 Eigenvalues --- 0.03616 0.03689 0.03764 0.03815 0.04203 Eigenvalues --- 0.04270 0.04605 0.04661 0.04822 0.06098 Eigenvalues --- 0.06637 0.07009 0.07293 0.07542 0.08691 Eigenvalues --- 0.09170 0.09582 0.10504 0.10772 0.12419 Eigenvalues --- 0.13231 0.13955 0.16107 0.19640 0.20305 Eigenvalues --- 0.28559 0.28810 0.30465 0.31767 0.31961 Eigenvalues --- 0.32232 0.32265 0.32367 0.32652 0.33060 Eigenvalues --- 0.34058 0.36021 0.36803 0.37371 0.39390 Eigenvalues --- 0.41235 0.44154 0.47405 0.48671 0.54407 Eigenvalues --- 0.59263 1.29199 1.37328 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D5 1 0.57013 0.48961 -0.21319 -0.15684 -0.14838 R7 D73 D32 D83 R2 1 -0.14346 0.13862 0.13566 -0.12446 0.12105 RFO step: Lambda0=1.462553581D-07 Lambda=-5.59594645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02518875 RMS(Int)= 0.00030089 Iteration 2 RMS(Cart)= 0.00039748 RMS(Int)= 0.00007811 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00017 0.00000 0.00117 0.00121 2.63372 R2 2.64060 -0.00015 0.00000 0.00018 0.00026 2.64085 R3 2.07992 0.00000 0.00000 -0.00006 -0.00006 2.07987 R4 2.08313 0.00000 0.00000 -0.00054 -0.00054 2.08259 R5 2.81702 -0.00013 0.00000 -0.00058 -0.00059 2.81643 R6 4.08820 -0.00005 0.00000 -0.00365 -0.00366 4.08454 R7 2.63279 -0.00009 0.00000 0.00015 0.00019 2.63298 R8 2.08311 -0.00002 0.00000 -0.00008 -0.00008 2.08303 R9 2.81694 -0.00017 0.00000 -0.00106 -0.00107 2.81587 R10 4.08578 0.00001 0.00000 0.00797 0.00795 4.09372 R11 2.07985 0.00000 0.00000 -0.00017 -0.00017 2.07968 R12 2.12074 0.00001 0.00000 0.00073 0.00073 2.12147 R13 2.12820 0.00001 0.00000 -0.00031 -0.00031 2.12789 R14 2.87792 -0.00002 0.00000 0.00063 0.00061 2.87852 R15 2.12134 0.00001 0.00000 -0.00039 -0.00039 2.12095 R16 2.12780 0.00001 0.00000 0.00039 0.00039 2.12819 R17 2.81396 -0.00005 0.00000 0.00019 0.00018 2.81415 R18 2.66244 -0.00043 0.00000 -0.00239 -0.00249 2.65995 R19 2.06522 -0.00001 0.00000 -0.00004 -0.00004 2.06518 R20 2.66262 -0.00007 0.00000 -0.00040 -0.00037 2.66225 R21 2.30656 0.00001 0.00000 -0.00005 -0.00005 2.30651 R22 2.81453 -0.00005 0.00000 -0.00040 -0.00042 2.81412 R23 2.06556 -0.00006 0.00000 -0.00049 -0.00049 2.06507 R24 2.66248 -0.00005 0.00000 -0.00015 -0.00012 2.66236 R25 2.30651 -0.00001 0.00000 0.00006 0.00006 2.30658 A1 2.06374 0.00000 0.00000 -0.00049 -0.00059 2.06315 A2 2.10614 0.00007 0.00000 0.00398 0.00402 2.11016 A3 2.10060 -0.00007 0.00000 -0.00408 -0.00404 2.09657 A4 2.09399 -0.00001 0.00000 -0.00056 -0.00054 2.09345 A5 2.09561 0.00004 0.00000 -0.00484 -0.00496 2.09065 A6 1.68534 0.00000 0.00000 0.00638 0.00637 1.69172 A7 2.02784 -0.00003 0.00000 0.00198 0.00203 2.02987 A8 1.71227 0.00002 0.00000 -0.00090 -0.00084 1.71144 A9 1.65370 -0.00001 0.00000 0.00327 0.00322 1.65693 A10 2.09431 -0.00001 0.00000 -0.00070 -0.00068 2.09364 A11 2.08984 0.00005 0.00000 0.00642 0.00632 2.09616 A12 1.69141 -0.00004 0.00000 -0.00385 -0.00385 1.68757 A13 2.03061 -0.00004 0.00000 -0.00349 -0.00342 2.02719 A14 1.70963 0.00001 0.00000 0.00318 0.00325 1.71288 A15 1.65697 0.00001 0.00000 -0.00493 -0.00500 1.65197 A16 2.06302 -0.00002 0.00000 -0.00036 -0.00046 2.06256 A17 2.10050 -0.00005 0.00000 -0.00359 -0.00355 2.09695 A18 2.10701 0.00006 0.00000 0.00355 0.00359 2.11061 A19 1.92262 0.00001 0.00000 -0.00240 -0.00229 1.92033 A20 1.87409 0.00000 0.00000 0.00286 0.00297 1.87706 A21 1.98143 -0.00004 0.00000 0.00114 0.00075 1.98219 A22 1.85853 -0.00002 0.00000 -0.00168 -0.00173 1.85680 A23 1.91921 0.00001 0.00000 -0.00088 -0.00078 1.91843 A24 1.90329 0.00004 0.00000 0.00091 0.00103 1.90432 A25 1.98264 -0.00003 0.00000 -0.00087 -0.00125 1.98139 A26 1.92006 -0.00001 0.00000 0.00182 0.00194 1.92200 A27 1.87683 0.00000 0.00000 -0.00233 -0.00222 1.87461 A28 1.91809 0.00004 0.00000 0.00123 0.00133 1.91941 A29 1.90394 0.00001 0.00000 -0.00028 -0.00015 1.90379 A30 1.85760 -0.00001 0.00000 0.00040 0.00035 1.85795 A31 1.73783 -0.00004 0.00000 0.01244 0.01257 1.75040 A32 1.88039 0.00001 0.00000 -0.00564 -0.00589 1.87450 A33 1.54879 0.00001 0.00000 -0.00439 -0.00428 1.54451 A34 1.86773 0.00004 0.00000 -0.00013 -0.00009 1.86763 A35 2.10490 -0.00002 0.00000 -0.00209 -0.00209 2.10280 A36 2.20100 -0.00002 0.00000 0.00159 0.00157 2.20257 A37 1.90267 0.00001 0.00000 0.00022 0.00017 1.90284 A38 2.35206 -0.00001 0.00000 0.00024 0.00025 2.35231 A39 2.02843 0.00000 0.00000 -0.00050 -0.00048 2.02795 A40 1.87451 0.00002 0.00000 0.00617 0.00591 1.88042 A41 1.75600 -0.00009 0.00000 -0.01868 -0.01854 1.73746 A42 1.54297 0.00004 0.00000 0.00757 0.00764 1.55061 A43 1.86699 0.00004 0.00000 0.00051 0.00053 1.86751 A44 2.20243 -0.00002 0.00000 0.00061 0.00058 2.20301 A45 2.10182 -0.00002 0.00000 0.00031 0.00033 2.10214 A46 1.88443 -0.00009 0.00000 -0.00064 -0.00064 1.88379 A47 1.90292 0.00000 0.00000 0.00001 -0.00003 1.90289 A48 2.35208 -0.00003 0.00000 0.00015 0.00017 2.35225 A49 2.02814 0.00003 0.00000 -0.00015 -0.00013 2.02801 D1 -2.95394 -0.00001 0.00000 -0.00217 -0.00215 -2.95609 D2 0.58362 0.00001 0.00000 0.00727 0.00723 0.59085 D3 -1.15084 0.00001 0.00000 0.00059 0.00068 -1.15017 D4 0.01769 -0.00001 0.00000 -0.00652 -0.00653 0.01116 D5 -2.72794 0.00001 0.00000 0.00292 0.00285 -2.72508 D6 1.82079 0.00000 0.00000 -0.00377 -0.00370 1.81709 D7 -0.00445 0.00000 0.00000 0.00830 0.00830 0.00385 D8 2.96808 0.00001 0.00000 0.00596 0.00595 2.97403 D9 -2.97664 -0.00001 0.00000 0.01183 0.01183 -2.96481 D10 -0.00411 0.00000 0.00000 0.00949 0.00948 0.00537 D11 -0.54071 -0.00002 0.00000 -0.03869 -0.03869 -0.57940 D12 -2.69910 -0.00004 0.00000 -0.04107 -0.04101 -2.74011 D13 1.56790 -0.00002 0.00000 -0.04121 -0.04120 1.52670 D14 2.98239 -0.00001 0.00000 -0.02911 -0.02915 2.95324 D15 0.82400 -0.00003 0.00000 -0.03149 -0.03147 0.79253 D16 -1.19218 -0.00001 0.00000 -0.03163 -0.03166 -1.22384 D17 1.21172 -0.00002 0.00000 -0.03016 -0.03026 1.18147 D18 -0.94667 -0.00004 0.00000 -0.03254 -0.03258 -0.97924 D19 -2.96285 -0.00002 0.00000 -0.03268 -0.03277 -2.99562 D20 1.02262 -0.00003 0.00000 -0.03081 -0.03087 0.99175 D21 -0.92709 -0.00004 0.00000 -0.02568 -0.02571 -0.95280 D22 -3.03332 -0.00002 0.00000 -0.02605 -0.02607 -3.05939 D23 -3.13775 -0.00004 0.00000 -0.03007 -0.03009 3.11534 D24 1.19572 -0.00005 0.00000 -0.02495 -0.02493 1.17079 D25 -0.91051 -0.00003 0.00000 -0.02532 -0.02529 -0.93580 D26 -1.08995 -0.00006 0.00000 -0.02753 -0.02750 -1.11745 D27 -3.03967 -0.00008 0.00000 -0.02241 -0.02233 -3.06199 D28 1.13729 -0.00006 0.00000 -0.02278 -0.02269 1.11460 D29 2.95288 -0.00001 0.00000 0.00091 0.00089 2.95377 D30 -0.01900 -0.00001 0.00000 0.00398 0.00399 -0.01501 D31 -0.59165 0.00000 0.00000 0.00639 0.00643 -0.58521 D32 2.71966 0.00000 0.00000 0.00946 0.00953 2.72919 D33 1.14906 0.00000 0.00000 -0.00028 -0.00039 1.14867 D34 -1.82282 0.00000 0.00000 0.00279 0.00271 -1.82011 D35 2.74439 -0.00003 0.00000 -0.03990 -0.03997 2.70442 D36 -1.52170 -0.00005 0.00000 -0.04155 -0.04157 -1.56327 D37 0.58344 -0.00002 0.00000 -0.03773 -0.03774 0.54570 D38 -0.78588 -0.00001 0.00000 -0.03410 -0.03413 -0.82000 D39 1.23122 -0.00003 0.00000 -0.03575 -0.03573 1.19549 D40 -2.94683 -0.00001 0.00000 -0.03193 -0.03190 -2.97873 D41 0.98402 0.00000 0.00000 -0.03373 -0.03369 0.95033 D42 3.00112 -0.00002 0.00000 -0.03538 -0.03529 2.96583 D43 -1.17694 0.00001 0.00000 -0.03156 -0.03146 -1.20839 D44 0.95963 -0.00002 0.00000 -0.02777 -0.02776 0.93187 D45 -0.98529 -0.00005 0.00000 -0.03101 -0.03096 -1.01626 D46 3.06872 -0.00004 0.00000 -0.02977 -0.02975 3.03897 D47 -1.16437 -0.00001 0.00000 -0.02685 -0.02688 -1.19125 D48 -3.10929 -0.00004 0.00000 -0.03008 -0.03008 -3.13937 D49 0.94472 -0.00002 0.00000 -0.02885 -0.02887 0.91585 D50 3.06795 0.00003 0.00000 -0.02282 -0.02291 3.04504 D51 1.12303 0.00000 0.00000 -0.02606 -0.02611 1.09692 D52 -1.10615 0.00001 0.00000 -0.02482 -0.02490 -1.13104 D53 -0.02815 0.00003 0.00000 0.05083 0.05082 0.02267 D54 2.13131 0.00002 0.00000 0.05352 0.05347 2.18478 D55 -2.12146 0.00003 0.00000 0.05455 0.05456 -2.06690 D56 -2.19096 0.00004 0.00000 0.05383 0.05387 -2.13709 D57 -0.03150 0.00003 0.00000 0.05652 0.05652 0.02503 D58 1.99892 0.00004 0.00000 0.05755 0.05760 2.05653 D59 2.06043 0.00003 0.00000 0.05582 0.05580 2.11623 D60 -2.06329 0.00003 0.00000 0.05851 0.05846 -2.00484 D61 -0.03287 0.00004 0.00000 0.05954 0.05954 0.02666 D62 -1.94646 -0.00001 0.00000 0.00009 0.00026 -1.94619 D63 1.20344 0.00001 0.00000 0.00666 0.00680 1.21024 D64 0.00842 0.00000 0.00000 -0.00113 -0.00116 0.00725 D65 -3.12488 0.00002 0.00000 0.00544 0.00538 -3.11950 D66 2.69207 0.00001 0.00000 -0.00182 -0.00181 2.69025 D67 -0.44123 0.00003 0.00000 0.00475 0.00473 -0.43650 D68 -0.02145 0.00005 0.00000 0.03534 0.03533 0.01388 D69 1.85133 -0.00002 0.00000 0.01705 0.01709 1.86842 D70 -1.78664 -0.00001 0.00000 0.02005 0.02012 -1.76652 D71 -1.87648 0.00007 0.00000 0.02368 0.02364 -1.85284 D72 -0.00371 0.00000 0.00000 0.00539 0.00539 0.00169 D73 2.64151 0.00001 0.00000 0.00839 0.00843 2.64994 D74 1.75554 0.00006 0.00000 0.02570 0.02562 1.78116 D75 -2.65487 -0.00001 0.00000 0.00741 0.00738 -2.64749 D76 -0.00965 0.00000 0.00000 0.01041 0.01041 0.00076 D77 -0.00975 0.00000 0.00000 -0.00388 -0.00384 -0.01359 D78 3.12527 -0.00002 0.00000 -0.00908 -0.00901 3.11627 D79 1.95336 0.00000 0.00000 -0.00863 -0.00879 1.94458 D80 -1.19895 0.00000 0.00000 -0.00767 -0.00781 -1.20675 D81 -0.00215 0.00000 0.00000 -0.00799 -0.00796 -0.01011 D82 3.12873 0.00000 0.00000 -0.00703 -0.00698 3.12175 D83 -2.68174 -0.00001 0.00000 -0.01087 -0.01087 -2.69261 D84 0.44913 -0.00001 0.00000 -0.00992 -0.00989 0.43925 D85 0.00743 0.00000 0.00000 0.00726 0.00721 0.01464 D86 -3.12568 0.00000 0.00000 0.00650 0.00643 -3.11925 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.099123 0.001800 NO RMS Displacement 0.025188 0.001200 NO Predicted change in Energy=-2.984724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933350 1.442361 -0.353170 2 6 0 3.243252 1.134255 0.009650 3 6 0 2.501615 3.744932 -0.024082 4 6 0 1.550793 2.786374 -0.368214 5 1 0 1.268187 0.673949 -0.775614 6 1 0 0.581157 3.080245 -0.797852 7 1 0 2.292454 4.813682 -0.194583 8 1 0 3.628237 0.111851 -0.135303 9 6 0 3.540266 3.433957 0.998111 10 1 0 4.446072 4.076421 0.833614 11 1 0 3.124169 3.722989 2.003730 12 6 0 3.944194 1.965563 1.028901 13 1 0 5.055805 1.871053 0.906127 14 1 0 3.697469 1.537036 2.040725 15 6 0 3.815186 3.415863 -1.714976 16 6 0 2.846780 3.562794 -2.836699 17 6 0 4.209040 2.064827 -1.685383 18 8 0 2.665648 2.309531 -3.454158 19 8 0 2.220987 4.494838 -3.315688 20 6 0 3.486137 1.376252 -2.790323 21 1 0 5.165458 1.678755 -1.324270 22 8 0 3.463853 0.235265 -3.223320 23 1 0 4.410869 4.269248 -1.381497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393704 0.000000 3 C 2.394381 2.714185 0.000000 4 C 1.397479 2.395140 1.393314 0.000000 5 H 1.100617 2.174720 3.393683 2.169834 0.000000 6 H 2.169985 3.394951 2.174555 1.100520 2.502552 7 H 3.394099 3.805773 1.102291 2.165684 4.303964 8 H 2.165725 1.102060 3.805381 3.394568 2.509142 9 C 2.893889 2.520695 1.490093 2.498841 3.990750 10 H 3.828903 3.283600 2.150916 3.389875 4.925991 11 H 3.489167 3.269874 2.121338 2.996478 4.523944 12 C 2.495466 1.490390 2.521103 2.890333 3.476428 13 H 3.394014 2.152183 3.301606 3.840165 4.313625 14 H 2.975199 2.119861 3.250892 3.460065 3.818127 15 C 3.048037 2.916706 2.166305 2.708782 3.858458 16 C 3.390945 3.762538 2.839566 2.894103 3.884000 17 C 2.709432 2.161445 2.915129 3.053169 3.377994 18 O 3.302177 3.703088 3.721922 3.315619 3.435495 19 O 4.263433 4.836984 3.387592 3.472119 4.686043 20 C 2.890542 2.820887 3.772535 3.405967 3.077595 21 H 3.383111 2.402227 3.613258 3.899572 4.061943 22 O 3.469479 3.362877 4.845492 4.280138 3.317327 23 H 3.897031 3.623092 2.400570 3.377232 4.813494 6 7 8 9 10 6 H 0.000000 7 H 2.509437 0.000000 8 H 4.305234 4.888256 0.000000 9 C 3.479500 2.209795 3.511233 0.000000 10 H 4.311800 2.497762 4.162387 1.122633 0.000000 11 H 3.837824 2.591127 4.227276 1.126031 1.800420 12 C 3.986171 3.512398 2.211661 1.523249 2.178472 13 H 4.938438 4.184105 2.493455 2.178989 2.289253 14 H 4.488921 4.207978 2.602123 2.170269 2.909639 15 C 3.378269 2.565971 3.666989 2.727040 2.707336 16 C 3.085904 2.975362 4.451654 3.899140 4.036428 17 C 3.870442 3.667696 2.560116 3.085923 3.232343 18 O 3.463389 4.127333 4.095263 4.674611 4.967575 19 O 3.321086 3.138162 5.595157 4.634093 4.726815 20 C 3.913112 4.469750 2.944153 4.311532 4.620098 21 H 4.822562 4.399785 2.496373 3.333982 3.304963 22 O 4.720884 5.613139 3.094851 5.296975 5.672561 23 H 4.052291 2.488545 4.410154 2.667994 2.223767 11 12 13 14 15 11 H 0.000000 12 C 2.170548 0.000000 13 H 2.892338 1.122357 0.000000 14 H 2.260184 1.126187 1.801100 0.000000 15 C 3.794813 3.106263 3.285689 4.201088 0.000000 16 C 4.851017 4.324156 4.663746 5.349452 1.489182 17 C 4.187601 2.728980 2.733219 3.797914 1.407585 18 O 5.656557 4.674485 4.991713 5.644036 2.360119 19 O 5.450476 5.314332 5.722251 6.294422 2.503584 20 C 5.349872 3.891474 4.046285 4.838340 2.329088 21 H 4.406964 2.666675 2.241355 3.673999 2.234597 22 O 6.292984 4.615846 4.718310 5.427647 3.537617 23 H 3.662479 3.366714 3.376463 4.436837 1.092847 16 17 18 19 20 16 C 0.000000 17 C 2.329203 0.000000 18 O 1.408805 2.360191 0.000000 19 O 1.220554 3.537683 2.234382 0.000000 20 C 2.278572 1.489166 1.408861 3.406199 0.000000 21 H 3.348628 1.092789 3.344151 4.534972 2.249652 22 O 3.406274 2.503567 2.234501 4.438154 1.220588 23 H 2.250126 2.234403 3.343981 2.930455 3.348036 21 22 23 21 H 0.000000 22 O 2.930105 0.000000 23 H 2.698764 4.534553 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 6 0 -0.842213 0.685822 1.440665 2 6 0 -1.297079 1.353369 0.304933 3 6 0 -1.309941 -1.360739 0.289198 4 6 0 -0.851084 -0.711610 1.433491 5 1 0 -0.336268 1.230841 2.252042 6 1 0 -0.356659 -1.271606 2.241631 7 1 0 -1.166811 -2.448069 0.178415 8 1 0 -1.142191 2.440044 0.206533 9 6 0 -2.399371 -0.755200 -0.527406 10 1 0 -2.335150 -1.121875 -1.586524 11 1 0 -3.378930 -1.132141 -0.119579 12 6 0 -2.402835 0.767878 -0.504861 13 1 0 -2.366763 1.166918 -1.553266 14 1 0 -3.373014 1.127249 -0.059999 15 6 0 0.280998 -0.706194 -1.027375 16 6 0 1.470553 -1.136279 -0.241469 17 6 0 0.274753 0.701377 -1.027769 18 8 0 2.151281 0.006132 0.223542 19 8 0 1.960228 -2.213806 0.056704 20 6 0 1.461799 1.142274 -0.244095 21 1 0 -0.146597 1.345063 -1.803862 22 8 0 1.941377 2.224307 0.054312 23 1 0 -0.134187 -1.353673 -1.803716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575544 0.8580862 0.6512159 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 468.6290844145 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004913 -0.000029 -0.000897 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) = -0.514873851637E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 6 0.000814741 -0.000029798 -0.000137388 2 6 -0.001226544 0.000019595 0.000214733 3 6 -0.001029518 -0.000179266 -0.000161191 4 6 0.000969739 0.000295970 0.000103350 5 1 0.000196453 -0.000294376 0.000225112 6 1 0.000031530 0.000386459 0.000108723 7 1 -0.000012871 0.000040619 -0.000161992 8 1 0.000143366 -0.000133739 -0.000116122 9 6 0.000318822 -0.000280742 0.000105610 10 1 -0.000018750 -0.000007832 0.000063954 11 1 -0.000088073 -0.000092362 -0.000009450 12 6 -0.000018343 0.000205957 0.000015607 13 1 -0.000029918 0.000064508 -0.000054970 14 1 0.000043831 0.000023369 0.000007461 15 6 -0.000034479 0.000497173 0.000082171 16 6 0.000022949 0.000307920 -0.000152371 17 6 0.000143674 -0.000537750 -0.000391154 18 8 0.000097150 -0.000029517 -0.000122856 19 8 -0.000136807 0.000050055 0.000153931 20 6 -0.000221202 -0.000321719 -0.000147342 21 1 0.000037131 0.000025013 0.000264281 22 8 0.000035114 -0.000066239 0.000049828 23 1 -0.000037996 0.000056702 0.000060076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226544 RMS 0.000300833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949773 RMS 0.000154684 Search for a saddle point. Step number 48 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 29 31 32 34 35 37 40 41 42 43 45 46 47 48 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 0 0 0 0 0 0 Eigenvalues --- -0.06791 0.00108 0.00263 0.00724 0.00801 Eigenvalues --- 0.01106 0.01207 0.01499 0.01769 0.02131 Eigenvalues --- 0.02575 0.02702 0.03348 0.03420 0.03501 Eigenvalues --- 0.03622 0.03694 0.03760 0.03820 0.04201 Eigenvalues --- 0.04292 0.04598 0.04682 0.04823 0.06113 Eigenvalues --- 0.06656 0.07011 0.07297 0.07552 0.08954 Eigenvalues --- 0.09179 0.09582 0.10490 0.10791 0.12412 Eigenvalues --- 0.13235 0.13977 0.16110 0.19697 0.20368 Eigenvalues --- 0.28561 0.28819 0.30506 0.31782 0.31961 Eigenvalues --- 0.32231 0.32264 0.32367 0.32669 0.33060 Eigenvalues --- 0.34060 0.36335 0.36839 0.37380 0.39452 Eigenvalues --- 0.41275 0.44356 0.47401 0.48697 0.54800 Eigenvalues --- 0.59347 1.29209 1.37331 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D5 1 0.57685 0.48663 -0.20945 -0.15362 -0.14787 R7 D32 D73 R2 D83 1 -0.14066 0.13762 0.13295 0.12312 -0.12076 RFO step: Lambda0=1.518164672D-06 Lambda=-3.63282050D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01005094 RMS(Int)= 0.00004781 Iteration 2 RMS(Cart)= 0.00006218 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00095 0.00000 -0.00136 -0.00136 2.63236 R2 2.64085 0.00038 0.00000 -0.00044 -0.00043 2.64043 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07986 R4 2.08259 0.00019 0.00000 0.00058 0.00058 2.08317 R5 2.81643 0.00008 0.00000 0.00027 0.00027 2.81670 R6 4.08454 0.00012 0.00000 0.00239 0.00239 4.08693 R7 2.63298 -0.00095 0.00000 -0.00064 -0.00063 2.63235 R8 2.08303 0.00007 0.00000 0.00016 0.00016 2.08319 R9 2.81587 0.00022 0.00000 0.00104 0.00104 2.81690 R10 4.09372 -0.00003 0.00000 -0.00807 -0.00807 4.08565 R11 2.07968 0.00003 0.00000 0.00023 0.00023 2.07991 R12 2.12147 -0.00003 0.00000 -0.00036 -0.00036 2.12111 R13 2.12789 0.00000 0.00000 0.00012 0.00012 2.12801 R14 2.87852 -0.00022 0.00000 -0.00053 -0.00054 2.87798 R15 2.12095 -0.00003 0.00000 0.00011 0.00011 2.12106 R16 2.12819 -0.00001 0.00000 -0.00012 -0.00012 2.12807 R17 2.81415 0.00008 0.00000 0.00013 0.00013 2.81428 R18 2.65995 0.00057 0.00000 0.00205 0.00204 2.66199 R19 2.06518 0.00004 0.00000 0.00019 0.00019 2.06537 R20 2.66225 0.00029 0.00000 0.00040 0.00041 2.66266 R21 2.30651 0.00005 0.00000 0.00001 0.00001 2.30653 R22 2.81412 0.00025 0.00000 0.00019 0.00019 2.81430 R23 2.06507 0.00011 0.00000 0.00032 0.00032 2.06539 R24 2.66236 0.00020 0.00000 0.00031 0.00032 2.66268 R25 2.30658 0.00004 0.00000 -0.00004 -0.00004 2.30654 A1 2.06315 0.00001 0.00000 0.00000 -0.00002 2.06313 A2 2.11016 -0.00038 0.00000 -0.00327 -0.00327 2.10690 A3 2.09657 0.00038 0.00000 0.00391 0.00391 2.10048 A4 2.09345 0.00005 0.00000 0.00079 0.00080 2.09424 A5 2.09065 -0.00003 0.00000 0.00219 0.00216 2.09281 A6 1.69172 -0.00009 0.00000 -0.00355 -0.00355 1.68817 A7 2.02987 0.00000 0.00000 -0.00096 -0.00096 2.02892 A8 1.71144 -0.00006 0.00000 -0.00047 -0.00046 1.71097 A9 1.65693 0.00009 0.00000 -0.00104 -0.00104 1.65589 A10 2.09364 0.00008 0.00000 0.00024 0.00024 2.09388 A11 2.09616 -0.00015 0.00000 -0.00301 -0.00303 2.09313 A12 1.68757 -0.00009 0.00000 0.00140 0.00140 1.68897 A13 2.02719 0.00009 0.00000 0.00173 0.00174 2.02894 A14 1.71288 -0.00007 0.00000 -0.00145 -0.00144 1.71144 A15 1.65197 0.00011 0.00000 0.00271 0.00269 1.65466 A16 2.06256 0.00020 0.00000 0.00094 0.00093 2.06349 A17 2.09695 0.00031 0.00000 0.00350 0.00350 2.10045 A18 2.11061 -0.00050 0.00000 -0.00400 -0.00400 2.10661 A19 1.92033 0.00000 0.00000 0.00081 0.00083 1.92116 A20 1.87706 0.00001 0.00000 -0.00139 -0.00137 1.87569 A21 1.98219 0.00000 0.00000 -0.00018 -0.00024 1.98194 A22 1.85680 0.00002 0.00000 0.00087 0.00086 1.85766 A23 1.91843 0.00003 0.00000 0.00035 0.00037 1.91880 A24 1.90432 -0.00006 0.00000 -0.00045 -0.00043 1.90389 A25 1.98139 0.00004 0.00000 0.00072 0.00066 1.98205 A26 1.92200 0.00003 0.00000 -0.00063 -0.00061 1.92139 A27 1.87461 -0.00002 0.00000 0.00065 0.00066 1.87527 A28 1.91941 -0.00003 0.00000 -0.00058 -0.00056 1.91885 A29 1.90379 -0.00004 0.00000 -0.00004 -0.00002 1.90377 A30 1.85795 0.00002 0.00000 -0.00013 -0.00014 1.85781 A31 1.75040 0.00003 0.00000 -0.00486 -0.00484 1.74556 A32 1.87450 -0.00007 0.00000 0.00303 0.00299 1.87749 A33 1.54451 -0.00002 0.00000 0.00261 0.00263 1.54714 A34 1.86763 -0.00001 0.00000 -0.00016 -0.00015 1.86748 A35 2.10280 -0.00003 0.00000 0.00057 0.00057 2.10337 A36 2.20257 0.00007 0.00000 -0.00106 -0.00107 2.20150 A37 1.90284 -0.00006 0.00000 -0.00022 -0.00023 1.90261 A38 2.35231 -0.00006 0.00000 -0.00027 -0.00027 2.35204 A39 2.02795 0.00012 0.00000 0.00055 0.00055 2.02850 A40 1.88042 -0.00008 0.00000 -0.00276 -0.00281 1.87761 A41 1.73746 0.00006 0.00000 0.00848 0.00850 1.74597 A42 1.55061 -0.00004 0.00000 -0.00470 -0.00470 1.54591 A43 1.86751 0.00001 0.00000 0.00001 0.00002 1.86753 A44 2.20301 -0.00005 0.00000 -0.00124 -0.00124 2.20177 A45 2.10214 0.00007 0.00000 0.00133 0.00134 2.10348 A46 1.88379 0.00018 0.00000 0.00076 0.00075 1.88454 A47 1.90289 -0.00012 0.00000 -0.00032 -0.00033 1.90256 A48 2.35225 -0.00003 0.00000 -0.00012 -0.00012 2.35213 A49 2.02801 0.00015 0.00000 0.00044 0.00044 2.02845 D1 -2.95609 0.00002 0.00000 0.00243 0.00244 -2.95365 D2 0.59085 -0.00005 0.00000 -0.00299 -0.00300 0.58785 D3 -1.15017 -0.00010 0.00000 -0.00012 -0.00011 -1.15028 D4 0.01116 0.00015 0.00000 0.00693 0.00693 0.01809 D5 -2.72508 0.00008 0.00000 0.00151 0.00150 -2.72359 D6 1.81709 0.00003 0.00000 0.00438 0.00438 1.82147 D7 0.00385 0.00000 0.00000 -0.00306 -0.00306 0.00078 D8 2.97403 0.00003 0.00000 -0.00060 -0.00060 2.97343 D9 -2.96481 -0.00005 0.00000 -0.00679 -0.00680 -2.97161 D10 0.00537 -0.00002 0.00000 -0.00433 -0.00433 0.00104 D11 -0.57940 0.00009 0.00000 0.01537 0.01537 -0.56402 D12 -2.74011 0.00008 0.00000 0.01609 0.01610 -2.72401 D13 1.52670 0.00005 0.00000 0.01621 0.01621 1.54292 D14 2.95324 0.00002 0.00000 0.00978 0.00977 2.96301 D15 0.79253 0.00000 0.00000 0.01049 0.01050 0.80303 D16 -1.22384 -0.00002 0.00000 0.01062 0.01061 -1.21323 D17 1.18147 0.00004 0.00000 0.01104 0.01102 1.19249 D18 -0.97924 0.00002 0.00000 0.01175 0.01174 -0.96750 D19 -2.99562 0.00000 0.00000 0.01187 0.01186 -2.98376 D20 0.99175 0.00002 0.00000 0.01296 0.01294 1.00469 D21 -0.95280 0.00001 0.00000 0.01032 0.01031 -0.94249 D22 -3.05939 -0.00006 0.00000 0.00918 0.00918 -3.05021 D23 3.11534 0.00004 0.00000 0.01282 0.01281 3.12815 D24 1.17079 0.00003 0.00000 0.01017 0.01018 1.18097 D25 -0.93580 -0.00004 0.00000 0.00904 0.00905 -0.92675 D26 -1.11745 0.00005 0.00000 0.01154 0.01154 -1.10591 D27 -3.06199 0.00004 0.00000 0.00890 0.00891 -3.05309 D28 1.11460 -0.00003 0.00000 0.00776 0.00778 1.12238 D29 2.95377 0.00001 0.00000 0.00010 0.00009 2.95387 D30 -0.01501 -0.00011 0.00000 -0.00316 -0.00315 -0.01816 D31 -0.58521 0.00008 0.00000 -0.00251 -0.00250 -0.58771 D32 2.72919 -0.00004 0.00000 -0.00576 -0.00575 2.72344 D33 1.14867 0.00013 0.00000 0.00088 0.00086 1.14953 D34 -1.82011 0.00001 0.00000 -0.00237 -0.00239 -1.82250 D35 2.70442 -0.00005 0.00000 0.01563 0.01561 2.72003 D36 -1.56327 -0.00002 0.00000 0.01631 0.01631 -1.54695 D37 0.54570 -0.00009 0.00000 0.01467 0.01467 0.56037 D38 -0.82000 0.00002 0.00000 0.01284 0.01284 -0.80717 D39 1.19549 0.00005 0.00000 0.01353 0.01353 1.20903 D40 -2.97873 -0.00003 0.00000 0.01189 0.01189 -2.96684 D41 0.95033 0.00002 0.00000 0.01292 0.01293 0.96326 D42 2.96583 0.00005 0.00000 0.01361 0.01363 2.97945 D43 -1.20839 -0.00003 0.00000 0.01197 0.01198 -1.19641 D44 0.93187 0.00010 0.00000 0.01174 0.01174 0.94361 D45 -1.01626 0.00012 0.00000 0.01293 0.01294 -1.00331 D46 3.03897 0.00007 0.00000 0.01246 0.01246 3.05142 D47 -1.19125 0.00006 0.00000 0.01149 0.01148 -1.17977 D48 -3.13937 0.00008 0.00000 0.01268 0.01268 -3.12669 D49 0.91585 0.00002 0.00000 0.01220 0.01220 0.92805 D50 3.04504 -0.00004 0.00000 0.00940 0.00939 3.05444 D51 1.09692 -0.00002 0.00000 0.01059 0.01059 1.10751 D52 -1.13104 -0.00008 0.00000 0.01012 0.01011 -1.12094 D53 0.02267 -0.00005 0.00000 -0.02020 -0.02020 0.00247 D54 2.18478 0.00000 0.00000 -0.02094 -0.02095 2.16383 D55 -2.06690 -0.00002 0.00000 -0.02145 -0.02145 -2.08835 D56 -2.13709 -0.00007 0.00000 -0.02140 -0.02140 -2.15849 D57 0.02503 -0.00003 0.00000 -0.02215 -0.02215 0.00288 D58 2.05653 -0.00004 0.00000 -0.02266 -0.02265 2.03388 D59 2.11623 -0.00008 0.00000 -0.02239 -0.02240 2.09384 D60 -2.00484 -0.00003 0.00000 -0.02314 -0.02315 -2.02798 D61 0.02666 -0.00005 0.00000 -0.02365 -0.02365 0.00302 D62 -1.94619 0.00003 0.00000 -0.00246 -0.00243 -1.94863 D63 1.21024 -0.00005 0.00000 -0.00706 -0.00703 1.20321 D64 0.00725 -0.00005 0.00000 -0.00116 -0.00116 0.00609 D65 -3.11950 -0.00012 0.00000 -0.00576 -0.00576 -3.12526 D66 2.69025 0.00004 0.00000 -0.00275 -0.00275 2.68751 D67 -0.43650 -0.00004 0.00000 -0.00734 -0.00735 -0.44384 D68 0.01388 -0.00004 0.00000 -0.01450 -0.01451 -0.00063 D69 1.86842 0.00000 0.00000 -0.00607 -0.00607 1.86234 D70 -1.76652 0.00010 0.00000 -0.00539 -0.00538 -1.77190 D71 -1.85284 -0.00004 0.00000 -0.01022 -0.01023 -1.86307 D72 0.00169 0.00000 0.00000 -0.00179 -0.00179 -0.00010 D73 2.64994 0.00010 0.00000 -0.00111 -0.00110 2.64884 D74 1.78116 -0.00009 0.00000 -0.00910 -0.00911 1.77205 D75 -2.64749 -0.00005 0.00000 -0.00067 -0.00067 -2.64816 D76 0.00076 0.00005 0.00000 0.00002 0.00001 0.00078 D77 -0.01359 0.00007 0.00000 0.00378 0.00379 -0.00980 D78 3.11627 0.00013 0.00000 0.00741 0.00742 3.12369 D79 1.94458 -0.00002 0.00000 0.00456 0.00453 1.94911 D80 -1.20675 -0.00003 0.00000 0.00395 0.00393 -1.20282 D81 -0.01011 0.00004 0.00000 0.00419 0.00419 -0.00592 D82 3.12175 0.00003 0.00000 0.00359 0.00360 3.12534 D83 -2.69261 -0.00001 0.00000 0.00440 0.00440 -2.68821 D84 0.43925 -0.00002 0.00000 0.00380 0.00380 0.44305 D85 0.01464 -0.00007 0.00000 -0.00490 -0.00491 0.00973 D86 -3.11925 -0.00006 0.00000 -0.00442 -0.00443 -3.12368 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.039724 0.001800 NO RMS Displacement 0.010051 0.001200 NO Predicted change in Energy=-1.761312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935668 1.438904 -0.349673 2 6 0 3.244707 1.133417 0.015713 3 6 0 2.501257 3.743781 -0.030923 4 6 0 1.552972 2.782522 -0.373167 5 1 0 1.272246 0.664409 -0.763661 6 1 0 0.584474 3.077397 -0.804988 7 1 0 2.291754 4.811496 -0.207925 8 1 0 3.631583 0.110746 -0.124582 9 6 0 3.533151 3.436470 0.999983 10 1 0 4.434887 4.087475 0.848526 11 1 0 3.103148 3.715968 2.002510 12 6 0 3.948828 1.971586 1.027334 13 1 0 5.059868 1.886340 0.892643 14 1 0 3.716836 1.542033 2.042134 15 6 0 3.819727 3.410924 -1.711764 16 6 0 2.853626 3.569253 -2.834017 17 6 0 4.205158 2.056222 -1.688188 18 8 0 2.666694 2.320051 -3.458429 19 8 0 2.230690 4.506762 -3.306034 20 6 0 3.477228 1.377037 -2.795769 21 1 0 5.159567 1.663575 -1.328340 22 8 0 3.445138 0.237382 -3.231595 23 1 0 4.421770 4.258291 -1.374061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392987 0.000000 3 C 2.394567 2.714571 0.000000 4 C 1.397253 2.394314 1.392981 0.000000 5 H 1.100616 2.172094 3.395571 2.172025 0.000000 6 H 2.172026 3.395504 2.171935 1.100641 2.509432 7 H 3.394299 3.806100 1.102378 2.165605 4.306573 8 H 2.165825 1.102367 3.805963 3.394231 2.506279 9 C 2.892022 2.521118 1.490641 2.496858 3.988289 10 H 3.833628 3.291893 2.151855 3.391293 4.931411 11 H 3.475744 3.261437 2.120825 2.986338 4.507318 12 C 2.496540 1.490534 2.521119 2.891219 3.475696 13 H 3.391781 2.151908 3.293866 3.834545 4.310747 14 H 2.983947 2.120438 3.259278 3.472003 3.823445 15 C 3.048579 2.915796 2.162032 2.706457 3.864182 16 C 3.398970 3.769244 2.830541 2.892478 3.901955 17 C 2.706158 2.162710 2.915075 3.048095 3.375480 18 O 3.312881 3.716432 3.715128 3.312566 3.456503 19 O 4.270698 4.841662 3.373677 3.469007 4.705948 20 C 2.891993 2.831581 3.768073 3.398110 3.082085 21 H 3.376654 2.398799 3.616236 3.895116 4.053204 22 O 3.468087 3.374620 4.840459 4.269500 3.315797 23 H 3.896026 3.616875 2.399398 3.377822 4.817476 6 7 8 9 10 6 H 0.000000 7 H 2.505672 0.000000 8 H 4.306837 4.888675 0.000000 9 C 3.475853 2.211517 3.512090 0.000000 10 H 4.310458 2.496661 4.172123 1.122441 0.000000 11 H 3.825381 2.597031 4.219170 1.126092 1.800896 12 C 3.987368 3.512385 2.211398 1.522964 2.178350 13 H 4.932517 4.174955 2.495491 2.178369 2.288568 14 H 4.502793 4.216991 2.598175 2.169956 2.901649 15 C 3.376440 2.560827 3.666841 2.726967 2.718681 16 C 3.083494 2.958923 4.461785 3.896016 4.041048 17 C 3.864220 3.666583 2.561001 3.095632 3.257864 18 O 3.456872 4.112621 4.114192 4.677026 4.979975 19 O 3.317882 3.113658 5.604382 4.624252 4.721721 20 C 3.901598 4.460694 2.960162 4.318810 4.641602 21 H 4.817081 4.403304 2.488985 3.348055 3.337544 22 O 4.705051 5.603159 3.115177 5.305484 5.696508 23 H 4.055021 2.490557 4.403149 2.664792 2.229180 11 12 13 14 15 11 H 0.000000 12 C 2.170025 0.000000 13 H 2.899672 1.122417 0.000000 14 H 2.259242 1.126124 1.801003 0.000000 15 C 3.795046 3.096937 3.262705 4.194650 0.000000 16 C 4.845182 4.319959 4.646257 5.350851 1.489252 17 C 4.194095 2.728906 2.723982 3.797124 1.408663 18 O 5.653401 4.678394 4.984698 5.653699 2.360155 19 O 5.437571 5.306335 5.700855 6.292944 2.503517 20 C 5.351077 3.897693 4.045803 4.846643 2.330036 21 H 4.419926 2.666451 2.234352 3.668289 2.235042 22 O 6.293916 4.625975 4.726072 5.439499 3.538583 23 H 3.665258 3.349536 3.342345 4.421016 1.092945 16 17 18 19 20 16 C 0.000000 17 C 2.329985 0.000000 18 O 1.409020 2.360134 0.000000 19 O 1.220562 3.538516 2.234956 0.000000 20 C 2.279507 1.489265 1.409028 3.407258 0.000000 21 H 3.349035 1.092958 3.344048 4.535781 2.250714 22 O 3.407245 2.503581 2.234936 4.439373 1.220568 23 H 2.250627 2.234883 3.343898 2.931737 3.348886 21 22 23 21 H 0.000000 22 O 2.931838 0.000000 23 H 2.697960 4.535631 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 6 0 -0.846372 0.699572 1.435596 2 6 0 -1.304418 1.357235 0.296260 3 6 0 -1.302588 -1.357335 0.297635 4 6 0 -0.845937 -0.697681 1.436372 5 1 0 -0.348960 1.256275 2.244310 6 1 0 -0.349000 -1.253157 2.246255 7 1 0 -1.152257 -2.444433 0.193445 8 1 0 -1.155000 2.444240 0.189931 9 6 0 -2.400793 -0.762653 -0.516190 10 1 0 -2.349505 -1.144807 -1.570325 11 1 0 -3.375464 -1.132407 -0.090298 12 6 0 -2.402871 0.760309 -0.515387 13 1 0 -2.355665 1.143752 -1.569220 14 1 0 -3.377325 1.126831 -0.086136 15 6 0 0.277486 -0.704643 -1.025900 16 6 0 1.467308 -1.139565 -0.242933 17 6 0 0.277192 0.704020 -1.026288 18 8 0 2.154633 0.000458 0.218882 19 8 0 1.950302 -2.219322 0.058087 20 6 0 1.466746 1.139943 -0.243445 21 1 0 -0.142987 1.348488 -1.802606 22 8 0 1.949259 2.220050 0.057113 23 1 0 -0.141898 -1.349472 -1.802328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577416 0.8580554 0.6508926 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 468.6153215565 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001899 -0.000071 0.000450 Ang= 0.22 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) = -0.515043790007E-01 A.U. after 14 cycles NFock= 13 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 6 -0.000016848 0.000024015 -0.000036253 2 6 0.000065567 -0.000001669 0.000028997 3 6 0.000122112 0.000021915 0.000122156 4 6 -0.000096422 -0.000017151 -0.000035329 5 1 -0.000042877 0.000018549 0.000007843 6 1 -0.000012957 -0.000049075 -0.000013648 7 1 0.000011595 -0.000004643 -0.000009863 8 1 -0.000022011 -0.000001669 -0.000010596 9 6 -0.000029705 0.000011186 -0.000039961 10 1 -0.000001672 0.000008943 0.000018834 11 1 -0.000012370 -0.000010390 -0.000003651 12 6 0.000005593 0.000012453 -0.000019511 13 1 -0.000000284 -0.000002671 -0.000012821 14 1 0.000010826 -0.000000352 0.000002830 15 6 0.000037288 -0.000195092 -0.000043949 16 6 0.000052701 -0.000112128 0.000021610 17 6 -0.000040159 0.000125339 0.000026107 18 8 0.000015944 0.000006076 -0.000012726 19 8 -0.000004600 -0.000025077 0.000001322 20 6 -0.000003546 0.000136251 0.000042362 21 1 -0.000014769 0.000027821 -0.000030425 22 8 -0.000011068 0.000029370 0.000012325 23 1 -0.000012340 -0.000002001 -0.000015654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195092 RMS 0.000047950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197131 RMS 0.000027375 Search for a saddle point. Step number 49 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 29 31 32 34 35 37 39 40 41 42 43 45 46 47 48 49 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 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00095 0.00375 0.00792 0.00855 Eigenvalues --- 0.01119 0.01207 0.01501 0.01764 0.02135 Eigenvalues --- 0.02581 0.02708 0.03352 0.03412 0.03503 Eigenvalues --- 0.03625 0.03698 0.03762 0.03821 0.04201 Eigenvalues --- 0.04295 0.04600 0.04676 0.04830 0.06122 Eigenvalues --- 0.06656 0.07011 0.07298 0.07551 0.08933 Eigenvalues --- 0.09191 0.09572 0.10494 0.10783 0.12415 Eigenvalues --- 0.13238 0.13996 0.16113 0.19761 0.20425 Eigenvalues --- 0.28565 0.28962 0.30524 0.31784 0.31966 Eigenvalues --- 0.32240 0.32276 0.32373 0.32692 0.33075 Eigenvalues --- 0.34077 0.36386 0.36872 0.37410 0.39475 Eigenvalues --- 0.41287 0.44378 0.47418 0.48706 0.54951 Eigenvalues --- 0.59528 1.29215 1.37347 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D5 1 0.57430 0.49012 -0.21141 -0.15052 -0.14854 R7 D32 D73 D83 R2 1 -0.13749 0.13660 0.13567 -0.12496 0.12339 RFO step: Lambda0=7.729674345D-09 Lambda=-1.50936991D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196098 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00006 0.00000 0.00019 0.00019 2.63256 R2 2.64043 -0.00006 0.00000 -0.00002 -0.00002 2.64041 R3 2.07986 0.00001 0.00000 0.00002 0.00002 2.07989 R4 2.08317 0.00000 0.00000 0.00004 0.00004 2.08322 R5 2.81670 -0.00001 0.00000 -0.00004 -0.00004 2.81666 R6 4.08693 -0.00001 0.00000 -0.00088 -0.00088 4.08605 R7 2.63235 0.00010 0.00000 0.00030 0.00030 2.63265 R8 2.08319 -0.00001 0.00000 -0.00006 -0.00006 2.08314 R9 2.81690 -0.00005 0.00000 -0.00044 -0.00044 2.81647 R10 4.08565 0.00003 0.00000 0.00068 0.00068 4.08633 R11 2.07991 0.00000 0.00000 -0.00003 -0.00003 2.07988 R12 2.12111 0.00000 0.00000 -0.00005 -0.00005 2.12106 R13 2.12801 0.00000 0.00000 0.00008 0.00008 2.12808 R14 2.87798 -0.00001 0.00000 -0.00002 -0.00002 2.87796 R15 2.12106 0.00000 0.00000 0.00005 0.00005 2.12111 R16 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12804 R17 2.81428 -0.00004 0.00000 0.00002 0.00002 2.81430 R18 2.66199 -0.00020 0.00000 -0.00068 -0.00068 2.66130 R19 2.06537 -0.00001 0.00000 -0.00005 -0.00005 2.06532 R20 2.66266 -0.00009 0.00000 -0.00018 -0.00018 2.66248 R21 2.30653 -0.00002 0.00000 0.00003 0.00003 2.30656 R22 2.81430 -0.00007 0.00000 -0.00017 -0.00017 2.81413 R23 2.06539 -0.00003 0.00000 -0.00006 -0.00006 2.06533 R24 2.66268 -0.00009 0.00000 -0.00023 -0.00023 2.66245 R25 2.30654 -0.00003 0.00000 0.00003 0.00003 2.30657 A1 2.06313 0.00000 0.00000 0.00019 0.00019 2.06332 A2 2.10690 0.00004 0.00000 0.00052 0.00052 2.10742 A3 2.10048 -0.00004 0.00000 -0.00067 -0.00067 2.09981 A4 2.09424 -0.00002 0.00000 -0.00059 -0.00059 2.09365 A5 2.09281 0.00001 0.00000 0.00047 0.00046 2.09328 A6 1.68817 0.00001 0.00000 0.00045 0.00045 1.68862 A7 2.02892 0.00001 0.00000 0.00020 0.00020 2.02912 A8 1.71097 0.00001 0.00000 0.00048 0.00048 1.71145 A9 1.65589 -0.00002 0.00000 -0.00114 -0.00114 1.65474 A10 2.09388 -0.00002 0.00000 -0.00015 -0.00015 2.09373 A11 2.09313 0.00003 0.00000 -0.00036 -0.00036 2.09277 A12 1.68897 0.00000 0.00000 -0.00044 -0.00044 1.68853 A13 2.02894 -0.00001 0.00000 0.00046 0.00046 2.02939 A14 1.71144 0.00001 0.00000 -0.00044 -0.00044 1.71100 A15 1.65466 -0.00001 0.00000 0.00106 0.00106 1.65572 A16 2.06349 -0.00003 0.00000 -0.00035 -0.00035 2.06314 A17 2.10045 -0.00004 0.00000 -0.00074 -0.00074 2.09971 A18 2.10661 0.00007 0.00000 0.00106 0.00106 2.10767 A19 1.92116 0.00000 0.00000 0.00029 0.00030 1.92146 A20 1.87569 0.00000 0.00000 -0.00039 -0.00039 1.87530 A21 1.98194 -0.00001 0.00000 0.00002 0.00002 1.98196 A22 1.85766 0.00000 0.00000 0.00014 0.00014 1.85780 A23 1.91880 0.00000 0.00000 0.00012 0.00013 1.91893 A24 1.90389 0.00001 0.00000 -0.00021 -0.00021 1.90369 A25 1.98205 0.00000 0.00000 0.00001 0.00000 1.98205 A26 1.92139 0.00000 0.00000 -0.00020 -0.00019 1.92119 A27 1.87527 0.00000 0.00000 0.00039 0.00039 1.87566 A28 1.91885 0.00000 0.00000 0.00001 0.00001 1.91886 A29 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A30 1.85781 0.00000 0.00000 -0.00019 -0.00019 1.85762 A31 1.74556 0.00000 0.00000 -0.00001 -0.00001 1.74555 A32 1.87749 0.00001 0.00000 0.00036 0.00036 1.87785 A33 1.54714 -0.00001 0.00000 -0.00032 -0.00032 1.54682 A34 1.86748 -0.00001 0.00000 -0.00010 -0.00010 1.86738 A35 2.10337 0.00000 0.00000 -0.00004 -0.00004 2.10333 A36 2.20150 0.00000 0.00000 0.00015 0.00015 2.20165 A37 1.90261 0.00004 0.00000 0.00031 0.00031 1.90292 A38 2.35204 0.00000 0.00000 -0.00006 -0.00006 2.35198 A39 2.02850 -0.00004 0.00000 -0.00025 -0.00025 2.02825 A40 1.87761 0.00002 0.00000 -0.00021 -0.00021 1.87739 A41 1.74597 -0.00001 0.00000 0.00036 0.00036 1.74633 A42 1.54591 0.00000 0.00000 0.00084 0.00084 1.54675 A43 1.86753 -0.00001 0.00000 -0.00005 -0.00005 1.86748 A44 2.20177 0.00000 0.00000 0.00018 0.00017 2.20194 A45 2.10348 0.00001 0.00000 -0.00066 -0.00066 2.10282 A46 1.88454 -0.00008 0.00000 -0.00052 -0.00052 1.88402 A47 1.90256 0.00006 0.00000 0.00038 0.00038 1.90294 A48 2.35213 -0.00002 0.00000 -0.00003 -0.00003 2.35210 A49 2.02845 -0.00004 0.00000 -0.00035 -0.00035 2.02810 D1 -2.95365 0.00000 0.00000 -0.00017 -0.00017 -2.95382 D2 0.58785 0.00000 0.00000 -0.00044 -0.00044 0.58741 D3 -1.15028 0.00002 0.00000 0.00053 0.00053 -1.14975 D4 0.01809 0.00000 0.00000 0.00004 0.00004 0.01813 D5 -2.72359 0.00000 0.00000 -0.00024 -0.00024 -2.72382 D6 1.82147 0.00002 0.00000 0.00073 0.00073 1.82220 D7 0.00078 0.00000 0.00000 -0.00128 -0.00128 -0.00049 D8 2.97343 0.00000 0.00000 -0.00138 -0.00138 2.97206 D9 -2.97161 -0.00001 0.00000 -0.00160 -0.00160 -2.97321 D10 0.00104 -0.00001 0.00000 -0.00170 -0.00170 -0.00066 D11 -0.56402 0.00000 0.00000 0.00396 0.00396 -0.56006 D12 -2.72401 0.00000 0.00000 0.00410 0.00410 -2.71991 D13 1.54292 0.00000 0.00000 0.00422 0.00422 1.54713 D14 2.96301 0.00000 0.00000 0.00388 0.00388 2.96689 D15 0.80303 0.00000 0.00000 0.00401 0.00401 0.80704 D16 -1.21323 0.00000 0.00000 0.00413 0.00413 -1.20910 D17 1.19249 0.00000 0.00000 0.00389 0.00390 1.19638 D18 -0.96750 0.00000 0.00000 0.00403 0.00403 -0.96346 D19 -2.98376 0.00000 0.00000 0.00415 0.00415 -2.97961 D20 1.00469 0.00000 0.00000 -0.00012 -0.00012 1.00457 D21 -0.94249 0.00001 0.00000 -0.00014 -0.00014 -0.94263 D22 -3.05021 0.00000 0.00000 0.00035 0.00035 -3.04986 D23 3.12815 -0.00001 0.00000 -0.00051 -0.00051 3.12764 D24 1.18097 0.00000 0.00000 -0.00053 -0.00053 1.18044 D25 -0.92675 -0.00001 0.00000 -0.00005 -0.00005 -0.92680 D26 -1.10591 -0.00001 0.00000 -0.00045 -0.00045 -1.10636 D27 -3.05309 0.00000 0.00000 -0.00048 -0.00047 -3.05356 D28 1.12238 -0.00001 0.00000 0.00001 0.00001 1.12239 D29 2.95387 -0.00001 0.00000 -0.00044 -0.00044 2.95343 D30 -0.01816 0.00000 0.00000 -0.00015 -0.00015 -0.01832 D31 -0.58771 0.00000 0.00000 -0.00050 -0.00050 -0.58821 D32 2.72344 0.00001 0.00000 -0.00022 -0.00021 2.72323 D33 1.14953 -0.00002 0.00000 0.00040 0.00040 1.14993 D34 -1.82250 -0.00001 0.00000 0.00068 0.00068 -1.82181 D35 2.72003 0.00001 0.00000 0.00448 0.00448 2.72452 D36 -1.54695 0.00000 0.00000 0.00459 0.00459 -1.54236 D37 0.56037 0.00001 0.00000 0.00408 0.00408 0.56444 D38 -0.80717 0.00001 0.00000 0.00430 0.00430 -0.80287 D39 1.20903 0.00001 0.00000 0.00440 0.00441 1.21343 D40 -2.96684 0.00001 0.00000 0.00389 0.00389 -2.96295 D41 0.96326 0.00001 0.00000 0.00443 0.00443 0.96769 D42 2.97945 0.00001 0.00000 0.00454 0.00454 2.98400 D43 -1.19641 0.00002 0.00000 0.00403 0.00403 -1.19238 D44 0.94361 -0.00002 0.00000 -0.00024 -0.00024 0.94337 D45 -1.00331 -0.00002 0.00000 -0.00023 -0.00023 -1.00355 D46 3.05142 -0.00002 0.00000 -0.00034 -0.00034 3.05108 D47 -1.17977 -0.00001 0.00000 0.00012 0.00012 -1.17964 D48 -3.12669 0.00000 0.00000 0.00013 0.00013 -3.12656 D49 0.92805 -0.00001 0.00000 0.00002 0.00002 0.92806 D50 3.05444 0.00000 0.00000 -0.00048 -0.00048 3.05395 D51 1.10751 0.00000 0.00000 -0.00048 -0.00048 1.10703 D52 -1.12094 0.00000 0.00000 -0.00059 -0.00059 -1.12153 D53 0.00247 0.00000 0.00000 -0.00534 -0.00534 -0.00287 D54 2.16383 -0.00001 0.00000 -0.00559 -0.00559 2.15824 D55 -2.08835 -0.00001 0.00000 -0.00582 -0.00582 -2.09418 D56 -2.15849 0.00000 0.00000 -0.00584 -0.00584 -2.16432 D57 0.00288 -0.00001 0.00000 -0.00609 -0.00609 -0.00321 D58 2.03388 -0.00001 0.00000 -0.00632 -0.00632 2.02756 D59 2.09384 0.00000 0.00000 -0.00596 -0.00596 2.08788 D60 -2.02798 -0.00001 0.00000 -0.00621 -0.00621 -2.03419 D61 0.00302 -0.00001 0.00000 -0.00645 -0.00645 -0.00343 D62 -1.94863 -0.00001 0.00000 -0.00122 -0.00122 -1.94985 D63 1.20321 -0.00001 0.00000 -0.00174 -0.00174 1.20146 D64 0.00609 0.00000 0.00000 -0.00086 -0.00086 0.00523 D65 -3.12526 0.00000 0.00000 -0.00138 -0.00138 -3.12664 D66 2.68751 0.00000 0.00000 -0.00083 -0.00083 2.68668 D67 -0.44384 0.00000 0.00000 -0.00134 -0.00134 -0.44519 D68 -0.00063 0.00001 0.00000 -0.00001 -0.00001 -0.00064 D69 1.86234 0.00000 0.00000 0.00028 0.00028 1.86263 D70 -1.77190 -0.00001 0.00000 -0.00104 -0.00104 -1.77294 D71 -1.86307 0.00001 0.00000 -0.00011 -0.00011 -1.86318 D72 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00009 D73 2.64884 -0.00001 0.00000 -0.00113 -0.00113 2.64770 D74 1.77205 0.00001 0.00000 -0.00008 -0.00008 1.77198 D75 -2.64816 0.00000 0.00000 0.00022 0.00022 -2.64794 D76 0.00078 -0.00001 0.00000 -0.00110 -0.00110 -0.00033 D77 -0.00980 0.00000 0.00000 0.00120 0.00120 -0.00859 D78 3.12369 0.00000 0.00000 0.00162 0.00162 3.12531 D79 1.94911 0.00002 0.00000 0.00044 0.00044 1.94954 D80 -1.20282 0.00001 0.00000 0.00058 0.00058 -1.20223 D81 -0.00592 0.00000 0.00000 0.00054 0.00054 -0.00538 D82 3.12534 0.00000 0.00000 0.00069 0.00069 3.12603 D83 -2.68821 0.00001 0.00000 0.00150 0.00150 -2.68671 D84 0.44305 0.00001 0.00000 0.00165 0.00165 0.44470 D85 0.00973 0.00000 0.00000 -0.00108 -0.00108 0.00865 D86 -3.12368 0.00000 0.00000 -0.00120 -0.00120 -3.12488 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010675 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-7.506213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935157 1.439763 -0.349192 2 6 0 3.244325 1.133862 0.015774 3 6 0 2.501607 3.744350 -0.030815 4 6 0 1.552863 2.783470 -0.373495 5 1 0 1.270662 0.665642 -0.762187 6 1 0 0.584662 3.077678 -0.806398 7 1 0 2.292919 4.812044 -0.208719 8 1 0 3.630015 0.110662 -0.124114 9 6 0 3.531808 3.436477 1.001281 10 1 0 4.432616 4.089617 0.853745 11 1 0 3.098678 3.712404 2.003498 12 6 0 3.950111 1.972305 1.025973 13 1 0 5.060866 1.889096 0.887495 14 1 0 3.722485 1.541561 2.041240 15 6 0 3.820281 3.410030 -1.711671 16 6 0 2.854366 3.568480 -2.834083 17 6 0 4.205115 2.055537 -1.687957 18 8 0 2.667738 2.319737 -3.459287 19 8 0 2.230888 4.505935 -3.305531 20 6 0 3.477272 1.376701 -2.795690 21 1 0 5.159640 1.662494 -1.328947 22 8 0 3.444428 0.236912 -3.231156 23 1 0 4.422476 4.257285 -1.374038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.394442 2.714489 0.000000 4 C 1.397242 2.394531 1.393139 0.000000 5 H 1.100628 2.172510 3.395376 2.171616 0.000000 6 H 2.171553 3.395321 2.172708 1.100626 2.508081 7 H 3.394113 3.805863 1.102348 2.165629 4.306273 8 H 2.165575 1.102390 3.806009 3.394209 2.506330 9 C 2.891355 2.521092 1.490409 2.496527 3.987496 10 H 3.834851 3.294043 2.151848 3.391919 4.932828 11 H 3.471862 3.259009 2.120364 2.983715 4.502601 12 C 2.496942 1.490512 2.520934 2.891937 3.476253 13 H 3.391364 2.151766 3.291666 3.833547 4.310909 14 H 2.986482 2.120700 3.261324 3.475708 3.825948 15 C 3.048277 2.914916 2.162395 2.706377 3.864421 16 C 3.398685 3.768437 2.830845 2.892169 3.902223 17 C 2.706322 2.162245 2.915502 3.048301 3.376370 18 O 3.314169 3.716827 3.716389 3.313624 3.458642 19 O 4.269521 4.840352 3.372991 3.467484 4.705156 20 C 2.892653 2.831530 3.768583 3.398437 3.083807 21 H 3.377398 2.399200 3.617238 3.895935 4.054514 22 O 3.468496 3.374480 4.840787 4.269566 3.317360 23 H 3.895573 3.615990 2.399393 3.377557 4.817488 6 7 8 9 10 6 H 0.000000 7 H 2.506669 0.000000 8 H 4.306144 4.888556 0.000000 9 C 3.475933 2.211589 3.512435 0.000000 10 H 4.311246 2.495803 4.175220 1.122414 0.000000 11 H 3.823437 2.598530 4.216823 1.126133 1.801003 12 C 3.988193 3.512103 2.211533 1.522953 2.178412 13 H 4.931370 4.172150 2.496700 2.178383 2.288696 14 H 4.507176 4.219246 2.597072 2.169926 2.899486 15 C 3.376272 2.560731 3.666384 2.728374 2.723628 16 C 3.082847 2.958751 4.461174 3.896969 4.045062 17 C 3.863885 3.666466 2.561032 3.097150 3.263356 18 O 3.457094 4.113184 4.114532 4.678717 4.984929 19 O 3.315968 3.112523 5.603339 4.624366 4.724458 20 C 3.900999 4.460571 2.960322 4.320027 4.646608 21 H 4.817285 4.403710 2.489891 3.350644 3.344194 22 O 4.704005 5.602939 3.115140 5.306446 5.701427 23 H 4.054936 2.490128 4.402815 2.666299 2.234106 11 12 13 14 15 11 H 0.000000 12 C 2.169893 0.000000 13 H 2.901740 1.122442 0.000000 14 H 2.259008 1.126109 1.800881 0.000000 15 C 3.796659 3.094932 3.256985 4.193458 0.000000 16 C 4.845884 4.318387 4.641025 5.350776 1.489264 17 C 4.194789 2.727155 2.719001 3.795263 1.408301 18 O 5.653959 4.677900 4.980665 5.654543 2.360351 19 O 5.437697 5.304427 5.695445 6.292881 2.503512 20 C 5.350798 3.896592 4.041803 4.845947 2.329630 21 H 4.422091 2.665445 2.230184 3.665816 2.234780 22 O 6.292868 4.624982 4.722909 5.438528 3.538188 23 H 3.668390 3.347284 3.336224 4.419193 1.092920 16 17 18 19 20 16 C 0.000000 17 C 2.329619 0.000000 18 O 1.408925 2.360284 0.000000 19 O 1.220578 3.538160 2.234713 0.000000 20 C 2.278899 1.489176 1.408908 3.406687 0.000000 21 H 3.348508 1.092926 3.343634 4.535375 2.250194 22 O 3.406638 2.503498 2.234602 4.438780 1.220585 23 H 2.250589 2.234611 3.343869 2.931817 3.348472 21 22 23 21 H 0.000000 22 O 2.931319 0.000000 23 H 2.697848 4.535290 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 6 0 -0.846239 0.698936 1.436071 2 6 0 -1.303284 1.357652 0.296816 3 6 0 -1.303859 -1.356837 0.296891 4 6 0 -0.846216 -0.698306 1.436073 5 1 0 -0.349288 1.254413 2.245928 6 1 0 -0.348682 -1.253668 2.245648 7 1 0 -1.153613 -2.443812 0.191619 8 1 0 -1.153232 2.444744 0.192035 9 6 0 -2.402571 -0.760959 -0.514947 10 1 0 -2.355505 -1.145174 -1.568502 11 1 0 -3.376852 -1.127404 -0.085213 12 6 0 -2.400957 0.761992 -0.516773 13 1 0 -2.349696 1.143513 -1.571140 14 1 0 -3.375878 1.131596 -0.091282 15 6 0 0.276848 -0.703740 -1.026279 16 6 0 1.466426 -1.139900 -0.243607 17 6 0 0.277648 0.704561 -1.025844 18 8 0 2.155451 -0.000928 0.217973 19 8 0 1.947982 -2.220216 0.057780 20 6 0 1.467685 1.138998 -0.243079 21 1 0 -0.141131 1.349944 -1.802112 22 8 0 1.950815 2.218563 0.058505 23 1 0 -0.143005 -1.347903 -1.802972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579436 0.8580327 0.6509470 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 468.6235586553 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000003 0.000362 Ang= -0.05 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) = -0.515044303270E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 6 0.000016132 0.000022871 0.000022031 2 6 -0.000055890 -0.000025653 -0.000035486 3 6 -0.000144193 -0.000033837 -0.000105562 4 6 0.000068378 -0.000015019 -0.000004465 5 1 0.000024175 -0.000026727 0.000006856 6 1 0.000010482 0.000051624 0.000018306 7 1 0.000012703 0.000016613 0.000008523 8 1 0.000016574 0.000020022 -0.000000231 9 6 0.000040511 -0.000005313 0.000036071 10 1 0.000001972 -0.000000138 -0.000011762 11 1 0.000010874 0.000012370 0.000004425 12 6 0.000014458 -0.000017708 0.000030777 13 1 0.000004791 -0.000003992 0.000009871 14 1 -0.000010402 -0.000003213 -0.000001954 15 6 -0.000060354 0.000194282 -0.000011928 16 6 -0.000074730 0.000120241 -0.000016405 17 6 0.000079493 -0.000205634 0.000013702 18 8 0.000017461 0.000043881 0.000067286 19 8 0.000019874 0.000023924 -0.000002056 20 6 -0.000029550 -0.000176180 -0.000086442 21 1 0.000017682 0.000007274 0.000019045 22 8 0.000028693 -0.000014360 0.000023958 23 1 -0.000009134 0.000014672 0.000015441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205634 RMS 0.000055912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231226 RMS 0.000029793 Search for a saddle point. Step number 50 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 29 31 32 34 35 37 39 40 41 42 43 45 46 47 48 49 50 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06780 0.00043 0.00364 0.00827 0.00862 Eigenvalues --- 0.01125 0.01209 0.01497 0.01759 0.02133 Eigenvalues --- 0.02580 0.02711 0.03354 0.03423 0.03503 Eigenvalues --- 0.03627 0.03700 0.03764 0.03834 0.04202 Eigenvalues --- 0.04300 0.04597 0.04669 0.04832 0.06124 Eigenvalues --- 0.06653 0.07009 0.07298 0.07554 0.08954 Eigenvalues --- 0.09197 0.09586 0.10488 0.10792 0.12430 Eigenvalues --- 0.13240 0.14006 0.16117 0.19811 0.20468 Eigenvalues --- 0.28566 0.29064 0.30529 0.31786 0.31969 Eigenvalues --- 0.32243 0.32287 0.32378 0.32713 0.33092 Eigenvalues --- 0.34093 0.36428 0.36906 0.37439 0.39492 Eigenvalues --- 0.41289 0.44409 0.47425 0.48728 0.55019 Eigenvalues --- 0.59738 1.29218 1.37359 Eigenvectors required to have negative eigenvalues: R10 R6 R18 R1 D5 1 0.57426 0.49094 -0.20853 -0.14957 -0.14815 D32 R7 D73 D83 R2 1 0.13724 -0.13710 0.13628 -0.12637 0.12427 RFO step: Lambda0=3.630145829D-08 Lambda=-7.70875879D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102146 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 -0.00002 0.00000 -0.00009 -0.00009 2.63246 R2 2.64041 0.00004 0.00000 0.00000 0.00000 2.64040 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R4 2.08322 -0.00001 0.00000 -0.00006 -0.00006 2.08316 R5 2.81666 0.00002 0.00000 0.00004 0.00004 2.81670 R6 4.08605 -0.00001 0.00000 0.00038 0.00038 4.08643 R7 2.63265 -0.00007 0.00000 -0.00018 -0.00018 2.63247 R8 2.08314 0.00001 0.00000 0.00004 0.00004 2.08317 R9 2.81647 0.00007 0.00000 0.00024 0.00024 2.81671 R10 4.08633 -0.00003 0.00000 -0.00010 -0.00010 4.08623 R11 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R12 2.12106 0.00000 0.00000 0.00003 0.00003 2.12108 R13 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R14 2.87796 0.00003 0.00000 0.00003 0.00003 2.87799 R15 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R16 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.81430 0.00000 0.00000 -0.00003 -0.00003 2.81427 R18 2.66130 0.00023 0.00000 0.00033 0.00033 2.66164 R19 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R20 2.66248 0.00006 0.00000 0.00008 0.00008 2.66257 R21 2.30656 0.00001 0.00000 -0.00002 -0.00002 2.30654 R22 2.81413 0.00006 0.00000 0.00009 0.00009 2.81423 R23 2.06533 0.00002 0.00000 0.00001 0.00001 2.06534 R24 2.66245 0.00009 0.00000 0.00012 0.00012 2.66257 R25 2.30657 0.00000 0.00000 -0.00003 -0.00003 2.30655 A1 2.06332 0.00001 0.00000 -0.00005 -0.00005 2.06327 A2 2.10742 -0.00004 0.00000 -0.00029 -0.00029 2.10712 A3 2.09981 0.00003 0.00000 0.00033 0.00033 2.10014 A4 2.09365 0.00002 0.00000 0.00027 0.00027 2.09393 A5 2.09328 -0.00001 0.00000 -0.00022 -0.00022 2.09306 A6 1.68862 -0.00001 0.00000 -0.00006 -0.00006 1.68856 A7 2.02912 -0.00001 0.00000 -0.00008 -0.00008 2.02904 A8 1.71145 -0.00001 0.00000 -0.00030 -0.00030 1.71115 A9 1.65474 0.00002 0.00000 0.00042 0.00042 1.65516 A10 2.09373 0.00002 0.00000 0.00023 0.00023 2.09395 A11 2.09277 -0.00002 0.00000 0.00025 0.00025 2.09302 A12 1.68853 0.00001 0.00000 0.00011 0.00011 1.68864 A13 2.02939 0.00000 0.00000 -0.00038 -0.00038 2.02902 A14 1.71100 -0.00001 0.00000 0.00009 0.00009 1.71109 A15 1.65572 0.00001 0.00000 -0.00047 -0.00047 1.65526 A16 2.06314 0.00002 0.00000 0.00011 0.00011 2.06325 A17 2.09971 0.00005 0.00000 0.00044 0.00044 2.10015 A18 2.10767 -0.00006 0.00000 -0.00053 -0.00053 2.10714 A19 1.92146 0.00000 0.00000 -0.00016 -0.00016 1.92130 A20 1.87530 0.00000 0.00000 0.00016 0.00016 1.87546 A21 1.98196 0.00001 0.00000 0.00002 0.00002 1.98198 A22 1.85780 0.00000 0.00000 -0.00009 -0.00009 1.85771 A23 1.91893 0.00001 0.00000 -0.00002 -0.00002 1.91890 A24 1.90369 -0.00001 0.00000 0.00009 0.00009 1.90377 A25 1.98205 0.00000 0.00000 -0.00006 -0.00006 1.98199 A26 1.92119 0.00000 0.00000 0.00010 0.00010 1.92130 A27 1.87566 0.00000 0.00000 -0.00018 -0.00018 1.87547 A28 1.91886 0.00001 0.00000 0.00003 0.00003 1.91889 A29 1.90376 0.00000 0.00000 0.00004 0.00004 1.90379 A30 1.85762 0.00000 0.00000 0.00008 0.00008 1.85770 A31 1.74555 -0.00001 0.00000 0.00020 0.00020 1.74575 A32 1.87785 -0.00002 0.00000 -0.00028 -0.00028 1.87757 A33 1.54682 0.00001 0.00000 -0.00011 -0.00011 1.54671 A34 1.86738 0.00002 0.00000 0.00008 0.00008 1.86746 A35 2.10333 -0.00002 0.00000 -0.00001 -0.00001 2.10332 A36 2.20165 0.00000 0.00000 0.00003 0.00003 2.20168 A37 1.90292 -0.00006 0.00000 -0.00021 -0.00021 1.90271 A38 2.35198 0.00001 0.00000 0.00006 0.00006 2.35204 A39 2.02825 0.00006 0.00000 0.00015 0.00015 2.02840 A40 1.87739 -0.00002 0.00000 0.00017 0.00017 1.87757 A41 1.74633 0.00001 0.00000 -0.00049 -0.00049 1.74584 A42 1.54675 0.00001 0.00000 -0.00008 -0.00008 1.54668 A43 1.86748 0.00000 0.00000 0.00004 0.00004 1.86752 A44 2.20194 0.00000 0.00000 -0.00025 -0.00025 2.20169 A45 2.10282 0.00001 0.00000 0.00040 0.00040 2.10322 A46 1.88402 0.00012 0.00000 0.00033 0.00033 1.88435 A47 1.90294 -0.00008 0.00000 -0.00025 -0.00025 1.90269 A48 2.35210 0.00000 0.00000 -0.00002 -0.00002 2.35209 A49 2.02810 0.00009 0.00000 0.00027 0.00027 2.02837 D1 -2.95382 0.00000 0.00000 0.00021 0.00021 -2.95360 D2 0.58741 0.00000 0.00000 0.00031 0.00031 0.58772 D3 -1.14975 -0.00002 0.00000 -0.00011 -0.00011 -1.14986 D4 0.01813 0.00001 0.00000 0.00019 0.00019 0.01833 D5 -2.72382 0.00001 0.00000 0.00028 0.00028 -2.72354 D6 1.82220 -0.00001 0.00000 -0.00013 -0.00013 1.82207 D7 -0.00049 0.00000 0.00000 0.00051 0.00051 0.00002 D8 2.97206 0.00001 0.00000 0.00060 0.00060 2.97265 D9 -2.97321 0.00000 0.00000 0.00059 0.00059 -2.97262 D10 -0.00066 0.00001 0.00000 0.00068 0.00068 0.00002 D11 -0.56006 0.00000 0.00000 -0.00199 -0.00199 -0.56205 D12 -2.71991 0.00000 0.00000 -0.00207 -0.00207 -2.72198 D13 1.54713 0.00000 0.00000 -0.00211 -0.00211 1.54502 D14 2.96689 0.00000 0.00000 -0.00198 -0.00198 2.96491 D15 0.80704 0.00000 0.00000 -0.00206 -0.00206 0.80499 D16 -1.20910 0.00000 0.00000 -0.00210 -0.00210 -1.21120 D17 1.19638 0.00001 0.00000 -0.00185 -0.00185 1.19454 D18 -0.96346 0.00000 0.00000 -0.00192 -0.00192 -0.96539 D19 -2.97961 0.00000 0.00000 -0.00197 -0.00197 -2.98157 D20 1.00457 -0.00001 0.00000 -0.00050 -0.00050 1.00407 D21 -0.94263 -0.00001 0.00000 -0.00040 -0.00040 -0.94303 D22 -3.04986 -0.00002 0.00000 -0.00076 -0.00076 -3.05062 D23 3.12764 0.00001 0.00000 -0.00030 -0.00030 3.12734 D24 1.18044 0.00001 0.00000 -0.00020 -0.00020 1.18023 D25 -0.92680 0.00000 0.00000 -0.00056 -0.00056 -0.92736 D26 -1.10636 0.00000 0.00000 -0.00035 -0.00035 -1.10671 D27 -3.05356 0.00000 0.00000 -0.00025 -0.00025 -3.05381 D28 1.12239 -0.00001 0.00000 -0.00061 -0.00061 1.12179 D29 2.95343 0.00001 0.00000 0.00019 0.00019 2.95362 D30 -0.01832 0.00000 0.00000 0.00000 0.00000 -0.01832 D31 -0.58821 0.00001 0.00000 0.00038 0.00038 -0.58783 D32 2.72323 -0.00001 0.00000 0.00019 0.00019 2.72342 D33 1.14993 0.00002 0.00000 -0.00005 -0.00005 1.14988 D34 -1.82181 0.00000 0.00000 -0.00024 -0.00024 -1.82205 D35 2.72452 0.00000 0.00000 -0.00223 -0.00223 2.72229 D36 -1.54236 -0.00001 0.00000 -0.00233 -0.00233 -1.54469 D37 0.56444 -0.00001 0.00000 -0.00210 -0.00210 0.56235 D38 -0.80287 0.00000 0.00000 -0.00192 -0.00192 -0.80479 D39 1.21343 0.00000 0.00000 -0.00201 -0.00201 1.21142 D40 -2.96295 -0.00001 0.00000 -0.00178 -0.00178 -2.96473 D41 0.96769 -0.00001 0.00000 -0.00213 -0.00213 0.96556 D42 2.98400 -0.00002 0.00000 -0.00223 -0.00223 2.98177 D43 -1.19238 -0.00002 0.00000 -0.00199 -0.00199 -1.19437 D44 0.94337 0.00003 0.00000 -0.00035 -0.00035 0.94302 D45 -1.00355 0.00001 0.00000 -0.00044 -0.00044 -1.00399 D46 3.05108 0.00001 0.00000 -0.00037 -0.00037 3.05071 D47 -1.17964 0.00001 0.00000 -0.00063 -0.00063 -1.18028 D48 -3.12656 -0.00001 0.00000 -0.00072 -0.00072 -3.12728 D49 0.92806 -0.00001 0.00000 -0.00065 -0.00065 0.92742 D50 3.05395 0.00001 0.00000 -0.00017 -0.00017 3.05378 D51 1.10703 0.00000 0.00000 -0.00025 -0.00025 1.10678 D52 -1.12153 0.00000 0.00000 -0.00018 -0.00018 -1.12171 D53 -0.00287 0.00001 0.00000 0.00269 0.00269 -0.00018 D54 2.15824 0.00001 0.00000 0.00281 0.00281 2.16105 D55 -2.09418 0.00001 0.00000 0.00294 0.00294 -2.09123 D56 -2.16432 0.00000 0.00000 0.00290 0.00290 -2.16142 D57 -0.00321 0.00000 0.00000 0.00302 0.00302 -0.00019 D58 2.02756 0.00001 0.00000 0.00315 0.00315 2.03071 D59 2.08788 0.00000 0.00000 0.00297 0.00297 2.09085 D60 -2.03419 0.00001 0.00000 0.00309 0.00309 -2.03111 D61 -0.00343 0.00001 0.00000 0.00322 0.00322 -0.00021 D62 -1.94985 0.00002 0.00000 0.00063 0.00063 -1.94922 D63 1.20146 0.00002 0.00000 0.00103 0.00103 1.20249 D64 0.00523 0.00000 0.00000 0.00043 0.00043 0.00566 D65 -3.12664 0.00000 0.00000 0.00084 0.00084 -3.12581 D66 2.68668 0.00001 0.00000 0.00064 0.00064 2.68732 D67 -0.44519 0.00001 0.00000 0.00104 0.00104 -0.44415 D68 -0.00064 -0.00001 0.00000 0.00058 0.00058 -0.00006 D69 1.86263 -0.00001 0.00000 0.00012 0.00012 1.86275 D70 -1.77294 0.00000 0.00000 0.00066 0.00066 -1.77228 D71 -1.86318 0.00000 0.00000 0.00043 0.00043 -1.86275 D72 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D73 2.64770 0.00001 0.00000 0.00051 0.00051 2.64822 D74 1.77198 -0.00001 0.00000 0.00023 0.00023 1.77220 D75 -2.64794 -0.00001 0.00000 -0.00024 -0.00024 -2.64818 D76 -0.00033 0.00000 0.00000 0.00031 0.00031 -0.00002 D77 -0.00859 0.00000 0.00000 -0.00067 -0.00067 -0.00927 D78 3.12531 0.00000 0.00000 -0.00099 -0.00099 3.12431 D79 1.94954 -0.00002 0.00000 -0.00037 -0.00038 1.94917 D80 -1.20223 -0.00002 0.00000 -0.00038 -0.00038 -1.20261 D81 -0.00538 0.00000 0.00000 -0.00038 -0.00038 -0.00576 D82 3.12603 0.00001 0.00000 -0.00039 -0.00039 3.12564 D83 -2.68671 0.00000 0.00000 -0.00067 -0.00067 -2.68738 D84 0.44470 0.00000 0.00000 -0.00068 -0.00068 0.44402 D85 0.00865 0.00000 0.00000 0.00066 0.00066 0.00930 D86 -3.12488 0.00000 0.00000 0.00066 0.00066 -3.12422 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005310 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-3.672904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935235 1.439571 -0.349501 2 6 0 3.244332 1.133679 0.015544 3 6 0 2.501472 3.744148 -0.030678 4 6 0 1.552850 2.783260 -0.373286 5 1 0 1.271139 0.665329 -0.762926 6 1 0 0.584542 3.077991 -0.805614 7 1 0 2.292693 4.811944 -0.207983 8 1 0 3.630483 0.110745 -0.124778 9 6 0 3.532582 3.436322 1.000707 10 1 0 4.433877 4.088379 0.851253 11 1 0 3.101082 3.713942 2.003142 12 6 0 3.949460 1.971749 1.026547 13 1 0 5.060343 1.887405 0.889885 14 1 0 3.719675 1.541474 2.041535 15 6 0 3.819836 3.410603 -1.711862 16 6 0 2.853782 3.568599 -2.834195 17 6 0 4.205267 2.056099 -1.687958 18 8 0 2.667293 2.319451 -3.458730 19 8 0 2.230457 4.505873 -3.306180 20 6 0 3.477596 1.376707 -2.795527 21 1 0 5.159889 1.663708 -1.328473 22 8 0 3.445470 0.236898 -3.230954 23 1 0 4.421624 4.258165 -1.374240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.394441 2.714503 0.000000 4 C 1.397242 2.394456 1.393044 0.000000 5 H 1.100634 2.172293 3.395443 2.171822 0.000000 6 H 2.171827 3.395457 2.172305 1.100632 2.508820 7 H 3.394217 3.805945 1.102367 2.165699 4.306501 8 H 2.165673 1.102359 3.805934 3.394208 2.506252 9 C 2.891642 2.521072 1.490537 2.496736 3.987848 10 H 3.834215 3.292974 2.151856 3.391629 4.932115 11 H 3.473743 3.260188 2.120582 2.985064 4.504872 12 C 2.496762 1.490535 2.521070 2.891682 3.475967 13 H 3.391597 2.151853 3.292833 3.834145 4.310837 14 H 2.985241 2.120586 3.260347 3.473979 3.824652 15 C 3.048396 2.915394 2.162340 2.706394 3.864306 16 C 3.398558 3.768605 2.831015 2.892275 3.901781 17 C 2.706404 2.162447 2.915305 3.048351 3.376245 18 O 3.313217 3.716129 3.716020 3.313166 3.457271 19 O 4.269815 4.840815 3.373809 3.468200 4.705126 20 C 2.892382 2.831183 3.768553 3.398572 3.083176 21 H 3.377427 2.399307 3.616584 3.895704 4.054501 22 O 3.468430 3.374081 4.840837 4.269922 3.316991 23 H 3.895727 3.616618 2.399241 3.377443 4.817440 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306487 4.888545 0.000000 9 C 3.475936 2.211468 3.512231 0.000000 10 H 4.310854 2.496036 4.173685 1.122429 0.000000 11 H 3.824462 2.597725 4.217978 1.126117 1.800942 12 C 3.987888 3.512214 2.211477 1.522967 2.178419 13 H 4.932038 4.173503 2.496109 2.178412 2.288720 14 H 4.505130 4.218126 2.597663 2.169972 2.900618 15 C 3.376246 2.560776 3.666572 2.727858 2.721394 16 C 3.083065 2.959344 4.461049 3.896761 4.043439 17 C 3.864252 3.666462 2.560919 3.096198 3.260370 18 O 3.457204 4.113417 4.113557 4.677896 4.982558 19 O 3.316732 3.113900 5.603440 4.624797 4.723728 20 C 3.901779 4.460968 2.959550 4.319310 4.643990 21 H 4.817403 4.403146 2.489911 3.348936 3.340259 22 O 4.705209 5.603418 3.114237 5.305739 5.698708 23 H 4.054546 2.489814 4.403197 2.665745 2.231994 11 12 13 14 15 11 H 0.000000 12 C 2.169958 0.000000 13 H 2.900738 1.122431 0.000000 14 H 2.259148 1.126116 1.800932 0.000000 15 C 3.796034 3.096125 3.260073 4.194242 0.000000 16 C 4.845834 4.319233 4.643716 5.350865 1.489246 17 C 4.194268 2.727836 2.721192 3.796018 1.408478 18 O 5.653744 4.677880 4.982350 5.653820 2.360194 19 O 5.438202 5.305590 5.698385 6.293130 2.503516 20 C 5.350855 3.896792 4.043286 4.845918 2.329848 21 H 4.420611 2.665736 2.231829 3.666894 2.234809 22 O 6.293187 4.624936 4.723696 5.438405 3.538389 23 H 3.666976 3.348793 3.339869 4.420482 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.329813 0.000000 18 O 1.408969 2.360160 0.000000 19 O 1.220568 3.538349 2.234846 0.000000 20 C 2.279261 1.489225 1.408970 3.407022 0.000000 21 H 3.348722 1.092932 3.343805 4.535504 2.250495 22 O 3.407015 2.503522 2.234831 4.439151 1.220571 23 H 2.250577 2.234798 3.343858 2.931717 3.348738 21 22 23 21 H 0.000000 22 O 2.931630 0.000000 23 H 2.697838 4.535510 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 6 0 -0.846200 0.698611 1.436086 2 6 0 -1.303543 1.357290 0.296990 3 6 0 -1.303509 -1.357213 0.296873 4 6 0 -0.846187 -0.698631 1.436039 5 1 0 -0.349049 1.254373 2.245632 6 1 0 -0.349048 -1.254447 2.245553 7 1 0 -1.153470 -2.444234 0.191569 8 1 0 -1.153492 2.444311 0.191802 9 6 0 -2.401796 -0.761425 -0.515839 10 1 0 -2.352671 -1.144339 -1.569789 11 1 0 -3.376367 -1.129452 -0.088163 12 6 0 -2.401731 0.761543 -0.515883 13 1 0 -2.352372 1.144381 -1.569852 14 1 0 -3.376352 1.129697 -0.088432 15 6 0 0.277295 -0.704214 -1.026140 16 6 0 1.466974 -1.139658 -0.243257 17 6 0 0.277358 0.704264 -1.026069 18 8 0 2.154931 -0.000065 0.218518 19 8 0 1.949440 -2.219636 0.057843 20 6 0 1.467082 1.139603 -0.243237 21 1 0 -0.142152 1.349010 -1.802481 22 8 0 1.949730 2.219516 0.057816 23 1 0 -0.142293 -1.348828 -1.802617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8580560 0.6509268 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 468.6192412895 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 -0.000186 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) = -0.515047972484E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 6 -0.000002425 -0.000006001 -0.000007855 2 6 0.000005944 0.000003608 0.000007054 3 6 0.000003700 0.000011695 0.000014754 4 6 -0.000003335 0.000001563 -0.000009342 5 1 -0.000003879 0.000002200 0.000003804 6 1 -0.000001531 -0.000003282 0.000002346 7 1 -0.000003051 -0.000001160 -0.000003082 8 1 0.000002168 -0.000003485 -0.000003486 9 6 0.000000103 -0.000004421 -0.000002539 10 1 0.000000342 -0.000000798 0.000000004 11 1 -0.000000070 0.000000399 -0.000000523 12 6 -0.000000740 0.000000761 -0.000002559 13 1 -0.000000223 -0.000000407 0.000000289 14 1 -0.000001433 0.000001204 -0.000000266 15 6 -0.000007738 0.000001730 -0.000010572 16 6 0.000002000 -0.000010789 0.000006756 17 6 0.000019986 -0.000016173 -0.000001524 18 8 0.000002280 0.000007006 -0.000001229 19 8 0.000002839 -0.000003062 0.000000883 20 6 -0.000013408 0.000008543 -0.000002388 21 1 -0.000000919 0.000000651 0.000003526 22 8 0.000001638 0.000008743 0.000007873 23 1 -0.000002247 0.000001476 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019986 RMS 0.000005791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011017 RMS 0.000002596 Search for a saddle point. Step number 51 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 29 31 32 34 35 37 39 40 41 42 43 45 46 47 48 49 50 51 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06841 0.00051 0.00389 0.00842 0.00857 Eigenvalues --- 0.01126 0.01203 0.01490 0.01756 0.02129 Eigenvalues --- 0.02577 0.02716 0.03355 0.03428 0.03502 Eigenvalues --- 0.03629 0.03699 0.03766 0.03838 0.04209 Eigenvalues --- 0.04303 0.04589 0.04666 0.04852 0.06124 Eigenvalues --- 0.06660 0.07011 0.07300 0.07558 0.08973 Eigenvalues --- 0.09221 0.09599 0.10478 0.10814 0.12441 Eigenvalues --- 0.13240 0.14015 0.16125 0.19842 0.20498 Eigenvalues --- 0.28570 0.29194 0.30547 0.31788 0.31971 Eigenvalues --- 0.32244 0.32293 0.32382 0.32737 0.33114 Eigenvalues --- 0.34113 0.36462 0.36928 0.37465 0.39511 Eigenvalues --- 0.41301 0.44427 0.47422 0.48741 0.55126 Eigenvalues --- 0.59906 1.29220 1.37371 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D5 R1 1 0.57116 0.49326 -0.20970 -0.14918 -0.14864 D73 D32 R7 D83 R2 1 0.13684 0.13682 -0.13590 -0.12858 0.12467 RFO step: Lambda0=2.928948750D-11 Lambda=-1.40776794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029077 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00001 0.00000 0.00004 0.00004 2.63250 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64042 R3 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07988 R4 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R5 2.81670 0.00000 0.00000 -0.00002 -0.00002 2.81668 R6 4.08643 0.00000 0.00000 -0.00011 -0.00011 4.08632 R7 2.63247 0.00001 0.00000 0.00003 0.00003 2.63250 R8 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R9 2.81671 0.00000 0.00000 -0.00003 -0.00003 2.81667 R10 4.08623 0.00000 0.00000 0.00011 0.00011 4.08634 R11 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R12 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87798 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R17 2.81427 -0.00001 0.00000 -0.00001 -0.00001 2.81425 R18 2.66164 0.00000 0.00000 0.00001 0.00001 2.66165 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66257 -0.00001 0.00000 -0.00001 -0.00001 2.66256 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.81423 0.00000 0.00000 -0.00002 -0.00002 2.81421 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R25 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30655 A1 2.06327 0.00000 0.00000 -0.00004 -0.00004 2.06324 A2 2.10712 0.00000 0.00000 0.00012 0.00012 2.10724 A3 2.10014 0.00000 0.00000 -0.00007 -0.00007 2.10007 A4 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A5 2.09306 0.00000 0.00000 -0.00009 -0.00009 2.09297 A6 1.68856 0.00000 0.00000 0.00004 0.00004 1.68861 A7 2.02904 0.00000 0.00000 0.00006 0.00006 2.02910 A8 1.71115 0.00000 0.00000 -0.00005 -0.00005 1.71110 A9 1.65516 0.00000 0.00000 0.00011 0.00011 1.65527 A10 2.09395 0.00000 0.00000 -0.00011 -0.00011 2.09384 A11 2.09302 0.00000 0.00000 0.00006 0.00006 2.09307 A12 1.68864 0.00000 0.00000 -0.00008 -0.00008 1.68856 A13 2.02902 0.00000 0.00000 0.00010 0.00010 2.02912 A14 1.71109 0.00000 0.00000 0.00007 0.00007 1.71116 A15 1.65526 0.00000 0.00000 -0.00011 -0.00011 1.65514 A16 2.06325 0.00000 0.00000 0.00005 0.00005 2.06330 A17 2.10015 0.00000 0.00000 -0.00011 -0.00011 2.10004 A18 2.10714 0.00000 0.00000 0.00007 0.00007 2.10721 A19 1.92130 0.00000 0.00000 -0.00001 -0.00001 1.92129 A20 1.87546 0.00000 0.00000 0.00003 0.00003 1.87550 A21 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A22 1.85771 0.00000 0.00000 -0.00002 -0.00002 1.85769 A23 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91888 A24 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A25 1.98199 0.00000 0.00000 0.00002 0.00002 1.98201 A26 1.92130 0.00000 0.00000 0.00003 0.00003 1.92133 A27 1.87547 0.00000 0.00000 -0.00005 -0.00005 1.87542 A28 1.91889 0.00000 0.00000 0.00002 0.00002 1.91891 A29 1.90379 0.00000 0.00000 -0.00005 -0.00005 1.90375 A30 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A31 1.74575 0.00000 0.00000 0.00013 0.00013 1.74589 A32 1.87757 0.00000 0.00000 -0.00005 -0.00005 1.87752 A33 1.54671 0.00000 0.00000 -0.00001 -0.00001 1.54670 A34 1.86746 0.00000 0.00000 -0.00001 -0.00001 1.86745 A35 2.10332 0.00000 0.00000 -0.00005 -0.00005 2.10327 A36 2.20168 0.00000 0.00000 0.00003 0.00003 2.20171 A37 1.90271 0.00000 0.00000 0.00005 0.00005 1.90276 A38 2.35204 0.00000 0.00000 -0.00002 -0.00002 2.35202 A39 2.02840 0.00000 0.00000 -0.00003 -0.00003 2.02837 A40 1.87757 0.00000 0.00000 0.00006 0.00006 1.87763 A41 1.74584 0.00000 0.00000 -0.00018 -0.00018 1.74566 A42 1.54668 0.00000 0.00000 -0.00001 -0.00001 1.54666 A43 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A44 2.20169 0.00000 0.00000 0.00005 0.00005 2.20174 A45 2.10322 0.00001 0.00000 0.00004 0.00004 2.10326 A46 1.88435 0.00000 0.00000 -0.00007 -0.00007 1.88429 A47 1.90269 0.00001 0.00000 0.00007 0.00007 1.90275 A48 2.35209 -0.00001 0.00000 -0.00004 -0.00004 2.35205 A49 2.02837 0.00000 0.00000 -0.00003 -0.00003 2.02834 D1 -2.95360 0.00000 0.00000 0.00000 0.00000 -2.95360 D2 0.58772 0.00000 0.00000 0.00011 0.00011 0.58782 D3 -1.14986 0.00000 0.00000 -0.00003 -0.00003 -1.14989 D4 0.01833 0.00000 0.00000 0.00007 0.00007 0.01839 D5 -2.72354 0.00000 0.00000 0.00017 0.00017 -2.72336 D6 1.82207 0.00000 0.00000 0.00004 0.00004 1.82211 D7 0.00002 0.00000 0.00000 0.00009 0.00009 0.00011 D8 2.97265 0.00000 0.00000 0.00016 0.00016 2.97282 D9 -2.97262 0.00000 0.00000 0.00000 0.00000 -2.97261 D10 0.00002 0.00000 0.00000 0.00008 0.00008 0.00010 D11 -0.56205 0.00000 0.00000 -0.00056 -0.00056 -0.56262 D12 -2.72198 0.00000 0.00000 -0.00062 -0.00062 -2.72260 D13 1.54502 0.00000 0.00000 -0.00064 -0.00064 1.54438 D14 2.96491 0.00000 0.00000 -0.00045 -0.00045 2.96446 D15 0.80499 0.00000 0.00000 -0.00051 -0.00051 0.80448 D16 -1.21120 0.00000 0.00000 -0.00053 -0.00053 -1.21173 D17 1.19454 0.00000 0.00000 -0.00046 -0.00046 1.19407 D18 -0.96539 0.00000 0.00000 -0.00052 -0.00052 -0.96591 D19 -2.98157 0.00000 0.00000 -0.00054 -0.00054 -2.98212 D20 1.00407 0.00000 0.00000 -0.00025 -0.00025 1.00382 D21 -0.94303 0.00001 0.00000 -0.00016 -0.00016 -0.94319 D22 -3.05062 0.00000 0.00000 -0.00019 -0.00019 -3.05081 D23 3.12734 0.00000 0.00000 -0.00026 -0.00026 3.12708 D24 1.18023 0.00001 0.00000 -0.00017 -0.00017 1.18007 D25 -0.92736 0.00000 0.00000 -0.00019 -0.00019 -0.92755 D26 -1.10671 0.00000 0.00000 -0.00018 -0.00018 -1.10689 D27 -3.05381 0.00001 0.00000 -0.00009 -0.00009 -3.05390 D28 1.12179 0.00000 0.00000 -0.00012 -0.00012 1.12167 D29 2.95362 0.00000 0.00000 -0.00002 -0.00002 2.95360 D30 -0.01832 0.00000 0.00000 -0.00007 -0.00007 -0.01839 D31 -0.58783 0.00000 0.00000 0.00014 0.00014 -0.58769 D32 2.72342 0.00000 0.00000 0.00009 0.00009 2.72350 D33 1.14988 0.00000 0.00000 -0.00003 -0.00003 1.14986 D34 -1.82205 0.00000 0.00000 -0.00008 -0.00008 -1.82213 D35 2.72229 0.00000 0.00000 -0.00061 -0.00061 2.72167 D36 -1.54469 0.00000 0.00000 -0.00063 -0.00063 -1.54532 D37 0.56235 0.00000 0.00000 -0.00059 -0.00059 0.56176 D38 -0.80479 0.00000 0.00000 -0.00051 -0.00051 -0.80530 D39 1.21142 0.00000 0.00000 -0.00052 -0.00052 1.21090 D40 -2.96473 0.00000 0.00000 -0.00048 -0.00048 -2.96521 D41 0.96556 0.00000 0.00000 -0.00047 -0.00047 0.96510 D42 2.98177 0.00000 0.00000 -0.00048 -0.00048 2.98129 D43 -1.19437 0.00000 0.00000 -0.00044 -0.00044 -1.19481 D44 0.94302 0.00000 0.00000 -0.00022 -0.00022 0.94279 D45 -1.00399 0.00000 0.00000 -0.00025 -0.00025 -1.00424 D46 3.05071 0.00000 0.00000 -0.00027 -0.00027 3.05044 D47 -1.18028 0.00000 0.00000 -0.00011 -0.00011 -1.18039 D48 -3.12728 0.00000 0.00000 -0.00013 -0.00013 -3.12742 D49 0.92742 0.00000 0.00000 -0.00015 -0.00015 0.92726 D50 3.05378 0.00000 0.00000 -0.00020 -0.00020 3.05358 D51 1.10678 0.00000 0.00000 -0.00023 -0.00023 1.10655 D52 -1.12171 0.00000 0.00000 -0.00024 -0.00024 -1.12195 D53 -0.00018 0.00000 0.00000 0.00074 0.00074 0.00056 D54 2.16105 0.00000 0.00000 0.00081 0.00081 2.16186 D55 -2.09123 0.00000 0.00000 0.00082 0.00082 -2.09041 D56 -2.16142 0.00000 0.00000 0.00076 0.00076 -2.16066 D57 -0.00019 0.00000 0.00000 0.00083 0.00083 0.00064 D58 2.03071 0.00000 0.00000 0.00084 0.00084 2.03155 D59 2.09085 0.00000 0.00000 0.00080 0.00080 2.09164 D60 -2.03111 0.00000 0.00000 0.00086 0.00086 -2.03024 D61 -0.00021 0.00000 0.00000 0.00088 0.00088 0.00067 D62 -1.94922 0.00000 0.00000 -0.00005 -0.00005 -1.94928 D63 1.20249 0.00000 0.00000 -0.00003 -0.00003 1.20247 D64 0.00566 0.00000 0.00000 -0.00006 -0.00006 0.00560 D65 -3.12581 0.00000 0.00000 -0.00003 -0.00003 -3.12584 D66 2.68732 0.00000 0.00000 -0.00011 -0.00011 2.68720 D67 -0.44415 0.00000 0.00000 -0.00008 -0.00008 -0.44424 D68 -0.00006 0.00000 0.00000 0.00031 0.00031 0.00026 D69 1.86275 0.00000 0.00000 0.00013 0.00013 1.86287 D70 -1.77228 0.00000 0.00000 0.00025 0.00025 -1.77203 D71 -1.86275 0.00000 0.00000 0.00019 0.00019 -1.86256 D72 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D73 2.64822 0.00000 0.00000 0.00013 0.00013 2.64834 D74 1.77220 0.00000 0.00000 0.00027 0.00027 1.77248 D75 -2.64818 0.00000 0.00000 0.00009 0.00009 -2.64809 D76 -0.00002 0.00000 0.00000 0.00021 0.00021 0.00019 D77 -0.00927 0.00000 0.00000 0.00010 0.00010 -0.00917 D78 3.12431 0.00000 0.00000 0.00008 0.00008 3.12439 D79 1.94917 0.00000 0.00000 0.00005 0.00005 1.94922 D80 -1.20261 0.00000 0.00000 0.00006 0.00006 -1.20256 D81 -0.00576 0.00000 0.00000 0.00006 0.00006 -0.00570 D82 3.12564 0.00000 0.00000 0.00007 0.00007 3.12571 D83 -2.68738 0.00000 0.00000 -0.00006 -0.00006 -2.68744 D84 0.44402 0.00000 0.00000 -0.00005 -0.00005 0.44397 D85 0.00930 0.00000 0.00000 -0.00010 -0.00010 0.00920 D86 -3.12422 0.00000 0.00000 -0.00011 -0.00011 -3.12433 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-7.023995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0929 -DE/DX = 0.0 ! ! R20 R(16,18) 1.409 -DE/DX = 0.0 ! ! R21 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,20) 1.409 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7292 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3292 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9732 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9234 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7476 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2556 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0415 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8339 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9746 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9209 -DE/DX = 0.0 ! ! A12 A(4,3,15) 96.7518 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2541 -DE/DX = 0.0 ! ! A14 A(7,3,15) 98.0382 -DE/DX = 0.0 ! ! A15 A(9,3,15) 94.8392 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2155 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3297 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7302 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0824 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4561 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5593 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0782 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5596 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0822 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4566 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9444 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0793 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4381 -DE/DX = 0.0 ! ! A31 A(3,15,16) 100.0243 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.5771 -DE/DX = 0.0 ! ! A33 A(3,15,23) 88.6197 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.9975 -DE/DX = 0.0 ! ! A35 A(16,15,23) 120.5115 -DE/DX = 0.0 ! ! A36 A(17,15,23) 126.1468 -DE/DX = 0.0 ! ! A37 A(15,16,18) 109.0172 -DE/DX = 0.0 ! ! A38 A(15,16,19) 134.762 -DE/DX = 0.0 ! ! A39 A(18,16,19) 116.2186 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.5768 -DE/DX = 0.0 ! ! A41 A(2,17,20) 100.029 -DE/DX = 0.0 ! ! A42 A(2,17,21) 88.618 -DE/DX = 0.0 ! ! A43 A(15,17,20) 107.001 -DE/DX = 0.0 ! ! A44 A(15,17,21) 126.1478 -DE/DX = 0.0 ! ! A45 A(20,17,21) 120.5056 -DE/DX = 0.0 ! ! A46 A(16,18,20) 107.9655 -DE/DX = 0.0 ! ! A47 A(17,20,18) 109.016 -DE/DX = 0.0 ! ! A48 A(17,20,22) 134.7646 -DE/DX = 0.0 ! ! A49 A(18,20,22) 116.2171 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.229 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6737 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.882 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.05 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.397 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3206 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3185 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2033 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9577 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5232 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8768 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1224 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.3968 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4419 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.3125 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8316 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 57.5291 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) -54.0317 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -174.7876 -DE/DX = 0.0 ! ! D23 D(8,2,17,15) 179.1832 -DE/DX = 0.0 ! ! D24 D(8,2,17,20) 67.6225 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) -53.1335 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -63.4096 -DE/DX = 0.0 ! ! D27 D(12,2,17,20) -174.9703 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 64.2737 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2297 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0496 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6803 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0403 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 65.8835 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) -104.3958 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9755 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5044 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.2202 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.111 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4091 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8663 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 55.3227 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 170.8428 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -68.4326 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 54.031 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -57.5242 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 174.7929 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -67.6249 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) -179.1801 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 53.137 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) 174.9688 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 63.4137 -DE/DX = 0.0 ! ! D52 D(9,3,15,23) -64.2692 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0103 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8191 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8189 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8403 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0109 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3511 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.7968 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3738 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0118 -DE/DX = 0.0 ! ! D62 D(3,15,16,18) -111.6823 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) 68.8978 -DE/DX = 0.0 ! ! D64 D(17,15,16,18) 0.3243 -DE/DX = 0.0 ! ! D65 D(17,15,16,19) -179.0957 -DE/DX = 0.0 ! ! D66 D(23,15,16,18) 153.9719 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -25.4481 -DE/DX = 0.0 ! ! D68 D(3,15,17,2) -0.0032 -DE/DX = 0.0 ! ! D69 D(3,15,17,20) 106.7276 -DE/DX = 0.0 ! ! D70 D(3,15,17,21) -101.5442 -DE/DX = 0.0 ! ! D71 D(16,15,17,2) -106.7274 -DE/DX = 0.0 ! ! D72 D(16,15,17,20) 0.0034 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) 151.7316 -DE/DX = 0.0 ! ! D74 D(23,15,17,2) 101.5398 -DE/DX = 0.0 ! ! D75 D(23,15,17,20) -151.7294 -DE/DX = 0.0 ! ! D76 D(23,15,17,21) -0.0012 -DE/DX = 0.0 ! ! D77 D(15,16,18,20) -0.531 -DE/DX = 0.0 ! ! D78 D(19,16,18,20) 179.0099 -DE/DX = 0.0 ! ! D79 D(2,17,20,18) 111.6792 -DE/DX = 0.0 ! ! D80 D(2,17,20,22) -68.9047 -DE/DX = 0.0 ! ! D81 D(15,17,20,18) -0.33 -DE/DX = 0.0 ! ! D82 D(15,17,20,22) 179.0861 -DE/DX = 0.0 ! ! D83 D(21,17,20,18) -153.9755 -DE/DX = 0.0 ! ! D84 D(21,17,20,22) 25.4406 -DE/DX = 0.0 ! ! D85 D(16,18,20,17) 0.5331 -DE/DX = 0.0 ! ! D86 D(16,18,20,22) -179.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935235 1.439571 -0.349501 2 6 0 3.244332 1.133679 0.015544 3 6 0 2.501472 3.744148 -0.030678 4 6 0 1.552850 2.783260 -0.373286 5 1 0 1.271139 0.665329 -0.762926 6 1 0 0.584542 3.077991 -0.805614 7 1 0 2.292693 4.811944 -0.207983 8 1 0 3.630483 0.110745 -0.124778 9 6 0 3.532582 3.436322 1.000707 10 1 0 4.433877 4.088379 0.851253 11 1 0 3.101082 3.713942 2.003142 12 6 0 3.949460 1.971749 1.026547 13 1 0 5.060343 1.887405 0.889885 14 1 0 3.719675 1.541474 2.041535 15 6 0 3.819836 3.410603 -1.711862 16 6 0 2.853782 3.568599 -2.834195 17 6 0 4.205267 2.056099 -1.687958 18 8 0 2.667293 2.319451 -3.458730 19 8 0 2.230457 4.505873 -3.306180 20 6 0 3.477596 1.376707 -2.795527 21 1 0 5.159889 1.663708 -1.328473 22 8 0 3.445470 0.236898 -3.230954 23 1 0 4.421624 4.258165 -1.374240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.394441 2.714503 0.000000 4 C 1.397242 2.394456 1.393044 0.000000 5 H 1.100634 2.172293 3.395443 2.171822 0.000000 6 H 2.171827 3.395457 2.172305 1.100632 2.508820 7 H 3.394217 3.805945 1.102367 2.165699 4.306501 8 H 2.165673 1.102359 3.805934 3.394208 2.506252 9 C 2.891642 2.521072 1.490537 2.496736 3.987848 10 H 3.834215 3.292974 2.151856 3.391629 4.932115 11 H 3.473743 3.260188 2.120582 2.985064 4.504872 12 C 2.496762 1.490535 2.521070 2.891682 3.475967 13 H 3.391597 2.151853 3.292833 3.834145 4.310837 14 H 2.985241 2.120586 3.260347 3.473979 3.824652 15 C 3.048396 2.915394 2.162340 2.706394 3.864306 16 C 3.398558 3.768605 2.831015 2.892275 3.901781 17 C 2.706404 2.162447 2.915305 3.048351 3.376245 18 O 3.313217 3.716129 3.716020 3.313166 3.457271 19 O 4.269815 4.840815 3.373809 3.468200 4.705126 20 C 2.892382 2.831183 3.768553 3.398572 3.083176 21 H 3.377427 2.399307 3.616584 3.895704 4.054501 22 O 3.468430 3.374081 4.840837 4.269922 3.316991 23 H 3.895727 3.616618 2.399241 3.377443 4.817440 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306487 4.888545 0.000000 9 C 3.475936 2.211468 3.512231 0.000000 10 H 4.310854 2.496036 4.173685 1.122429 0.000000 11 H 3.824462 2.597725 4.217978 1.126117 1.800942 12 C 3.987888 3.512214 2.211477 1.522967 2.178419 13 H 4.932038 4.173503 2.496109 2.178412 2.288720 14 H 4.505130 4.218126 2.597663 2.169972 2.900618 15 C 3.376246 2.560776 3.666572 2.727858 2.721394 16 C 3.083065 2.959344 4.461049 3.896761 4.043439 17 C 3.864252 3.666462 2.560919 3.096198 3.260370 18 O 3.457204 4.113417 4.113557 4.677896 4.982558 19 O 3.316732 3.113900 5.603440 4.624797 4.723728 20 C 3.901779 4.460968 2.959550 4.319310 4.643990 21 H 4.817403 4.403146 2.489911 3.348936 3.340259 22 O 4.705209 5.603418 3.114237 5.305739 5.698708 23 H 4.054546 2.489814 4.403197 2.665745 2.231994 11 12 13 14 15 11 H 0.000000 12 C 2.169958 0.000000 13 H 2.900738 1.122431 0.000000 14 H 2.259148 1.126116 1.800932 0.000000 15 C 3.796034 3.096125 3.260073 4.194242 0.000000 16 C 4.845834 4.319233 4.643716 5.350865 1.489246 17 C 4.194268 2.727836 2.721192 3.796018 1.408478 18 O 5.653744 4.677880 4.982350 5.653820 2.360194 19 O 5.438202 5.305590 5.698385 6.293130 2.503516 20 C 5.350855 3.896792 4.043286 4.845918 2.329848 21 H 4.420611 2.665736 2.231829 3.666894 2.234809 22 O 6.293187 4.624936 4.723696 5.438405 3.538389 23 H 3.666976 3.348793 3.339869 4.420482 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.329813 0.000000 18 O 1.408969 2.360160 0.000000 19 O 1.220568 3.538349 2.234846 0.000000 20 C 2.279261 1.489225 1.408970 3.407022 0.000000 21 H 3.348722 1.092932 3.343805 4.535504 2.250495 22 O 3.407015 2.503522 2.234831 4.439151 1.220571 23 H 2.250577 2.234798 3.343858 2.931717 3.348738 21 22 23 21 H 0.000000 22 O 2.931630 0.000000 23 H 2.697838 4.535510 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 6 0 -0.846200 0.698611 1.436086 2 6 0 -1.303543 1.357290 0.296990 3 6 0 -1.303509 -1.357213 0.296873 4 6 0 -0.846187 -0.698631 1.436039 5 1 0 -0.349049 1.254373 2.245632 6 1 0 -0.349048 -1.254447 2.245553 7 1 0 -1.153470 -2.444234 0.191569 8 1 0 -1.153492 2.444311 0.191802 9 6 0 -2.401796 -0.761425 -0.515839 10 1 0 -2.352671 -1.144339 -1.569789 11 1 0 -3.376367 -1.129452 -0.088163 12 6 0 -2.401731 0.761543 -0.515883 13 1 0 -2.352372 1.144381 -1.569852 14 1 0 -3.376352 1.129697 -0.088432 15 6 0 0.277295 -0.704214 -1.026140 16 6 0 1.466974 -1.139658 -0.243257 17 6 0 0.277358 0.704264 -1.026069 18 8 0 2.154931 -0.000065 0.218518 19 8 0 1.949440 -2.219636 0.057843 20 6 0 1.467082 1.139603 -0.243237 21 1 0 -0.142152 1.349010 -1.802481 22 8 0 1.949730 2.219516 0.057816 23 1 0 -0.142293 -1.348828 -1.802617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8580560 0.6509268 ********************************************************************** 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 -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 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 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083407 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847290 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206864 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206917 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258679 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265259 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265257 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826731 Mulliken charges: 1 1 C -0.150353 2 C -0.083407 3 C -0.083434 4 C -0.150340 5 H 0.152710 6 H 0.152714 7 H 0.138720 8 H 0.138719 9 C -0.140042 10 H 0.090103 11 H 0.099378 12 C -0.140042 13 H 0.090102 14 H 0.099380 15 C -0.206864 16 C 0.321117 17 C -0.206917 18 O -0.258679 19 O -0.265259 20 C 0.321120 21 H 0.173261 22 O -0.265257 23 H 0.173269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002358 2 C 0.055312 3 C 0.055286 4 C 0.002374 9 C 0.049439 12 C 0.049439 15 C -0.033595 16 C 0.321117 17 C -0.033656 18 O -0.258679 19 O -0.265259 20 C 0.321120 22 O -0.265257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1663 N-N= 4.686192412895D+02 E-N=-8.394419668281D+02 KE=-4.711699170817D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C10H10O3|YC8512|29-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.9352353937,1.4395706627,-0.3495006389|C,3.2443317852 ,1.1336787172,0.0155442782|C,2.5014718099,3.7441482349,-0.0306778506|C ,1.5528495889,2.7832598669,-0.3732864348|H,1.2711394703,0.6653286434,- 0.7629262623|H,0.5845424257,3.0779907429,-0.8056136215|H,2.2926931286, 4.8119441086,-0.2079833371|H,3.6304828171,0.1107454511,-0.1247780398|C ,3.5325818029,3.4363223881,1.0007074487|H,4.4338765147,4.0883791553,0. 8512527973|H,3.1010822698,3.7139423337,2.003141587|C,3.9494596172,1.97 1749036,1.0265473378|H,5.0603428389,1.8874051601,0.8898849434|H,3.7196 753251,1.5414737629,2.0415349783|C,3.8198357634,3.4106032202,-1.711862 1165|C,2.8537819423,3.5685994818,-2.8341949618|C,4.2052674837,2.056099 1944,-1.6879575091|O,2.667292627,2.3194511651,-3.4587303728|O,2.230456 5221,4.5058727415,-3.3061800723|C,3.4775958736,1.3767070883,-2.7955272 878|H,5.1598887113,1.6637084052,-1.3284732899|O,3.445470021,0.23689775 05,-3.2309540452|H,4.4216239074,4.2581645394,-1.3742402004||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=8.121e-009|RMSF=5.791e-006 |Dipole=0.913988,0.2994339,2.2272305|PG=C01 [X(C10H10O3)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 09:12:46 2016. 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=2,116=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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9352353937,1.4395706627,-0.3495006389 C,0,3.2443317852,1.1336787172,0.0155442782 C,0,2.5014718099,3.7441482349,-0.0306778506 C,0,1.5528495889,2.7832598669,-0.3732864348 H,0,1.2711394703,0.6653286434,-0.7629262623 H,0,0.5845424257,3.0779907429,-0.8056136215 H,0,2.2926931286,4.8119441086,-0.2079833371 H,0,3.6304828171,0.1107454511,-0.1247780398 C,0,3.5325818029,3.4363223881,1.0007074487 H,0,4.4338765147,4.0883791553,0.8512527973 H,0,3.1010822698,3.7139423337,2.003141587 C,0,3.9494596172,1.971749036,1.0265473378 H,0,5.0603428389,1.8874051601,0.8898849434 H,0,3.7196753251,1.5414737629,2.0415349783 C,0,3.8198357634,3.4106032202,-1.7118621165 C,0,2.8537819423,3.5685994818,-2.8341949618 C,0,4.2052674837,2.0560991944,-1.6879575091 O,0,2.667292627,2.3194511651,-3.4587303728 O,0,2.2304565221,4.5058727415,-3.3061800723 C,0,3.4775958736,1.3767070883,-2.7955272878 H,0,5.1598887113,1.6637084052,-1.3284732899 O,0,3.445470021,0.2368977505,-3.2309540452 H,0,4.4216239074,4.2581645394,-1.3742402004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1623 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.409 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.409 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7292 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3292 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9234 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.7476 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.2556 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 98.0415 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.8339 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9746 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9209 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 96.7518 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.2541 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 98.0382 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 94.8392 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2155 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3297 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7302 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.0824 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.4561 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5593 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0782 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5596 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.0822 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.4566 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9444 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0793 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4381 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 100.0243 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.5771 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 88.6197 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.9975 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 120.5115 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 126.1468 calculate D2E/DX2 analytically ! ! A37 A(15,16,18) 109.0172 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 134.762 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 116.2186 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.5768 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 100.029 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 88.618 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 107.001 calculate D2E/DX2 analytically ! ! A44 A(15,17,21) 126.1478 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 120.5056 calculate D2E/DX2 analytically ! ! A46 A(16,18,20) 107.9655 calculate D2E/DX2 analytically ! ! A47 A(17,20,18) 109.016 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 134.7646 calculate D2E/DX2 analytically ! ! A49 A(18,20,22) 116.2171 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.229 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6737 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -65.882 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.05 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -156.0473 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 104.397 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3206 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3185 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.2033 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -155.9577 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 88.5232 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.8768 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1224 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.3968 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 68.4419 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.3125 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -170.8316 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 57.5291 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,20) -54.0317 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -174.7876 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,15) 179.1832 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,20) 67.6225 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) -53.1335 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -63.4096 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,20) -174.9703 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 64.2737 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2297 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.0496 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.6803 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 156.0403 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 65.8835 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) -104.3958 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 155.9755 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -88.5044 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.2202 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.111 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.4091 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.8663 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 55.3227 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 170.8428 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -68.4326 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 54.031 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -57.5242 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 174.7929 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -67.6249 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) -179.1801 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) 53.137 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) 174.9688 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 63.4137 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,23) -64.2692 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0103 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 123.8191 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.8189 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -123.8403 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0109 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.3511 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.7968 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3738 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0118 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,18) -111.6823 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) 68.8978 calculate D2E/DX2 analytically ! ! D64 D(17,15,16,18) 0.3243 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,19) -179.0957 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,18) 153.9719 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -25.4481 calculate D2E/DX2 analytically ! ! D68 D(3,15,17,2) -0.0032 calculate D2E/DX2 analytically ! ! D69 D(3,15,17,20) 106.7276 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,21) -101.5442 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,2) -106.7274 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,20) 0.0034 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) 151.7316 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,2) 101.5398 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,20) -151.7294 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,21) -0.0012 calculate D2E/DX2 analytically ! ! D77 D(15,16,18,20) -0.531 calculate D2E/DX2 analytically ! ! D78 D(19,16,18,20) 179.0099 calculate D2E/DX2 analytically ! ! D79 D(2,17,20,18) 111.6792 calculate D2E/DX2 analytically ! ! D80 D(2,17,20,22) -68.9047 calculate D2E/DX2 analytically ! ! D81 D(15,17,20,18) -0.33 calculate D2E/DX2 analytically ! ! D82 D(15,17,20,22) 179.0861 calculate D2E/DX2 analytically ! ! D83 D(21,17,20,18) -153.9755 calculate D2E/DX2 analytically ! ! D84 D(21,17,20,22) 25.4406 calculate D2E/DX2 analytically ! ! D85 D(16,18,20,17) 0.5331 calculate D2E/DX2 analytically ! ! D86 D(16,18,20,22) -179.0048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935235 1.439571 -0.349501 2 6 0 3.244332 1.133679 0.015544 3 6 0 2.501472 3.744148 -0.030678 4 6 0 1.552850 2.783260 -0.373286 5 1 0 1.271139 0.665329 -0.762926 6 1 0 0.584542 3.077991 -0.805614 7 1 0 2.292693 4.811944 -0.207983 8 1 0 3.630483 0.110745 -0.124778 9 6 0 3.532582 3.436322 1.000707 10 1 0 4.433877 4.088379 0.851253 11 1 0 3.101082 3.713942 2.003142 12 6 0 3.949460 1.971749 1.026547 13 1 0 5.060343 1.887405 0.889885 14 1 0 3.719675 1.541474 2.041535 15 6 0 3.819836 3.410603 -1.711862 16 6 0 2.853782 3.568599 -2.834195 17 6 0 4.205267 2.056099 -1.687958 18 8 0 2.667293 2.319451 -3.458730 19 8 0 2.230457 4.505873 -3.306180 20 6 0 3.477596 1.376707 -2.795527 21 1 0 5.159889 1.663708 -1.328473 22 8 0 3.445470 0.236898 -3.230954 23 1 0 4.421624 4.258165 -1.374240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.394441 2.714503 0.000000 4 C 1.397242 2.394456 1.393044 0.000000 5 H 1.100634 2.172293 3.395443 2.171822 0.000000 6 H 2.171827 3.395457 2.172305 1.100632 2.508820 7 H 3.394217 3.805945 1.102367 2.165699 4.306501 8 H 2.165673 1.102359 3.805934 3.394208 2.506252 9 C 2.891642 2.521072 1.490537 2.496736 3.987848 10 H 3.834215 3.292974 2.151856 3.391629 4.932115 11 H 3.473743 3.260188 2.120582 2.985064 4.504872 12 C 2.496762 1.490535 2.521070 2.891682 3.475967 13 H 3.391597 2.151853 3.292833 3.834145 4.310837 14 H 2.985241 2.120586 3.260347 3.473979 3.824652 15 C 3.048396 2.915394 2.162340 2.706394 3.864306 16 C 3.398558 3.768605 2.831015 2.892275 3.901781 17 C 2.706404 2.162447 2.915305 3.048351 3.376245 18 O 3.313217 3.716129 3.716020 3.313166 3.457271 19 O 4.269815 4.840815 3.373809 3.468200 4.705126 20 C 2.892382 2.831183 3.768553 3.398572 3.083176 21 H 3.377427 2.399307 3.616584 3.895704 4.054501 22 O 3.468430 3.374081 4.840837 4.269922 3.316991 23 H 3.895727 3.616618 2.399241 3.377443 4.817440 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306487 4.888545 0.000000 9 C 3.475936 2.211468 3.512231 0.000000 10 H 4.310854 2.496036 4.173685 1.122429 0.000000 11 H 3.824462 2.597725 4.217978 1.126117 1.800942 12 C 3.987888 3.512214 2.211477 1.522967 2.178419 13 H 4.932038 4.173503 2.496109 2.178412 2.288720 14 H 4.505130 4.218126 2.597663 2.169972 2.900618 15 C 3.376246 2.560776 3.666572 2.727858 2.721394 16 C 3.083065 2.959344 4.461049 3.896761 4.043439 17 C 3.864252 3.666462 2.560919 3.096198 3.260370 18 O 3.457204 4.113417 4.113557 4.677896 4.982558 19 O 3.316732 3.113900 5.603440 4.624797 4.723728 20 C 3.901779 4.460968 2.959550 4.319310 4.643990 21 H 4.817403 4.403146 2.489911 3.348936 3.340259 22 O 4.705209 5.603418 3.114237 5.305739 5.698708 23 H 4.054546 2.489814 4.403197 2.665745 2.231994 11 12 13 14 15 11 H 0.000000 12 C 2.169958 0.000000 13 H 2.900738 1.122431 0.000000 14 H 2.259148 1.126116 1.800932 0.000000 15 C 3.796034 3.096125 3.260073 4.194242 0.000000 16 C 4.845834 4.319233 4.643716 5.350865 1.489246 17 C 4.194268 2.727836 2.721192 3.796018 1.408478 18 O 5.653744 4.677880 4.982350 5.653820 2.360194 19 O 5.438202 5.305590 5.698385 6.293130 2.503516 20 C 5.350855 3.896792 4.043286 4.845918 2.329848 21 H 4.420611 2.665736 2.231829 3.666894 2.234809 22 O 6.293187 4.624936 4.723696 5.438405 3.538389 23 H 3.666976 3.348793 3.339869 4.420482 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.329813 0.000000 18 O 1.408969 2.360160 0.000000 19 O 1.220568 3.538349 2.234846 0.000000 20 C 2.279261 1.489225 1.408970 3.407022 0.000000 21 H 3.348722 1.092932 3.343805 4.535504 2.250495 22 O 3.407015 2.503522 2.234831 4.439151 1.220571 23 H 2.250577 2.234798 3.343858 2.931717 3.348738 21 22 23 21 H 0.000000 22 O 2.931630 0.000000 23 H 2.697838 4.535510 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 6 0 -0.846200 0.698611 1.436086 2 6 0 -1.303543 1.357290 0.296990 3 6 0 -1.303509 -1.357213 0.296873 4 6 0 -0.846187 -0.698631 1.436039 5 1 0 -0.349049 1.254373 2.245632 6 1 0 -0.349048 -1.254447 2.245553 7 1 0 -1.153470 -2.444234 0.191569 8 1 0 -1.153492 2.444311 0.191802 9 6 0 -2.401796 -0.761425 -0.515839 10 1 0 -2.352671 -1.144339 -1.569789 11 1 0 -3.376367 -1.129452 -0.088163 12 6 0 -2.401731 0.761543 -0.515883 13 1 0 -2.352372 1.144381 -1.569852 14 1 0 -3.376352 1.129697 -0.088432 15 6 0 0.277295 -0.704214 -1.026140 16 6 0 1.466974 -1.139658 -0.243257 17 6 0 0.277358 0.704264 -1.026069 18 8 0 2.154931 -0.000065 0.218518 19 8 0 1.949440 -2.219636 0.057843 20 6 0 1.467082 1.139603 -0.243237 21 1 0 -0.142152 1.349010 -1.802481 22 8 0 1.949730 2.219516 0.057816 23 1 0 -0.142293 -1.348828 -1.802617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578043 0.8580560 0.6509268 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 468.6192412895 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Endo optimization.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) = -0.515047972445E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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 -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 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 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083407 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847290 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140042 13 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909898 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206864 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206917 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258679 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265259 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265257 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826731 Mulliken charges: 1 1 C -0.150353 2 C -0.083407 3 C -0.083434 4 C -0.150340 5 H 0.152710 6 H 0.152714 7 H 0.138720 8 H 0.138719 9 C -0.140042 10 H 0.090103 11 H 0.099378 12 C -0.140042 13 H 0.090102 14 H 0.099380 15 C -0.206864 16 C 0.321117 17 C -0.206917 18 O -0.258679 19 O -0.265259 20 C 0.321120 21 H 0.173261 22 O -0.265257 23 H 0.173269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002358 2 C 0.055312 3 C 0.055286 4 C 0.002374 9 C 0.049439 12 C 0.049439 15 C -0.033595 16 C 0.321117 17 C -0.033656 18 O -0.258679 19 O -0.265259 20 C 0.321120 22 O -0.265257 APT charges: 1 1 C -0.189034 2 C -0.066462 3 C -0.066577 4 C -0.188955 5 H 0.147442 6 H 0.147449 7 H 0.098175 8 H 0.098165 9 C -0.041891 10 H 0.036084 11 H 0.050498 12 C -0.041915 13 H 0.036082 14 H 0.050504 15 C -0.150617 16 C 1.114997 17 C -0.150732 18 O -0.809766 19 O -0.711023 20 C 1.115047 21 H 0.116783 22 O -0.711043 23 H 0.116788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041592 2 C 0.031702 3 C 0.031598 4 C -0.041506 9 C 0.044690 12 C 0.044671 15 C -0.033828 16 C 1.114997 17 C -0.033948 18 O -0.809766 19 O -0.711023 20 C 1.115047 22 O -0.711043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1663 N-N= 4.686192412895D+02 E-N=-8.394419668282D+02 KE=-4.711699170757D+01 Exact polarizability: 98.591 0.002 121.595 -0.849 -0.001 82.626 Approx polarizability: 66.326 0.003 116.029 -0.815 -0.001 72.223 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 --- -806.3532 -1.5702 -1.1253 -0.3530 -0.0104 0.5548 Low frequencies --- 1.6980 62.4344 111.7353 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5161113 23.5729981 8.9859472 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 -- -806.3532 62.4344 111.7353 Red. masses -- 6.7019 4.3327 6.8009 Frc consts -- 2.5674 0.0100 0.0500 IR Inten -- 71.5836 1.5331 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 10 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 19 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.6048 166.3907 188.0506 Red. masses -- 7.1833 15.5210 2.2255 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2326 0.9929 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 8 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 9 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 10 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 11 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 12 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 14 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 15 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 16 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 19 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 21 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7775 241.4455 340.3350 Red. masses -- 4.0735 3.2210 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6969 0.6171 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 6 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 7 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 8 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 9 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 10 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 11 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 12 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 15 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 16 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 17 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 18 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 19 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 21 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2919 447.5225 492.3672 Red. masses -- 10.8452 7.7055 2.1132 Frc consts -- 0.9833 0.9092 0.3018 IR Inten -- 18.4971 0.2213 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 2 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 4 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 5 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 6 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 7 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 8 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 9 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 10 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 11 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 12 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 13 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 14 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 15 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 16 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 17 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 18 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 19 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 20 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 21 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 22 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 23 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 13 14 15 A A A Frequencies -- 549.6574 583.1991 600.5838 Red. masses -- 6.4143 5.5391 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8685 0.8288 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 8 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 9 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 10 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 11 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 12 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 13 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 14 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 15 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 16 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 17 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 18 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 19 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 20 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 21 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8599 698.3420 732.3310 Red. masses -- 7.2715 12.1317 5.9009 Frc consts -- 1.9686 3.4859 1.8646 IR Inten -- 6.6265 1.3989 5.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 2 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 4 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 5 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 7 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 8 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 9 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 10 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 11 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 12 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 13 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 14 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 15 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 16 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 17 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 18 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 19 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 20 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 21 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 22 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 23 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3455 800.3280 801.8138 Red. masses -- 6.3594 1.2579 1.1392 Frc consts -- 2.2408 0.4747 0.4315 IR Inten -- 2.2943 0.9024 62.5835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 9 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 10 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 11 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 12 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 15 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 16 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 22 23 24 A A A Frequencies -- 879.6667 895.8329 974.0071 Red. masses -- 1.5250 1.1396 1.5961 Frc consts -- 0.6953 0.5388 0.8922 IR Inten -- 1.6587 15.7512 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 6 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 8 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 9 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 10 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 11 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 12 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 14 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7601 982.9066 995.1574 Red. masses -- 1.3121 1.4264 1.8994 Frc consts -- 0.7436 0.8119 1.1083 IR Inten -- 1.7841 6.1714 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 5 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 8 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 9 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 10 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 11 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 12 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 21 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7320 1060.4009 1071.3742 Red. masses -- 2.1780 1.6522 1.9841 Frc consts -- 1.4384 1.0946 1.3419 IR Inten -- 1.7672 2.3264 7.1463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 0.03 0.02 -0.02 7 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 8 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 9 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 10 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 11 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 12 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 14 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 15 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 16 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 17 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 18 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 19 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 21 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0584 1099.5399 1099.6931 Red. masses -- 1.6035 2.3221 1.7803 Frc consts -- 1.1308 1.6540 1.2685 IR Inten -- 5.1846 7.7872 13.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 7 1 0.03 0.03 -0.16 0.03 -0.01 0.06 0.05 0.11 -0.16 8 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.05 0.11 0.16 9 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 10 1 0.06 -0.05 0.05 0.00 -0.03 0.00 0.08 -0.25 0.10 11 1 -0.05 0.19 -0.01 0.00 -0.02 0.03 0.23 -0.18 0.23 12 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 13 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 14 1 -0.05 -0.19 -0.01 0.02 0.03 0.04 -0.23 -0.18 -0.22 15 6 -0.11 -0.03 -0.07 0.12 -0.01 0.10 -0.04 -0.02 0.01 16 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 17 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 0.00 18 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 19 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.01 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 21 1 0.27 0.55 0.16 0.43 0.42 0.28 0.00 0.13 0.15 22 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 1 0.27 -0.55 0.16 0.42 -0.43 0.29 0.02 0.11 -0.13 34 35 36 A A A Frequencies -- 1165.4633 1170.7372 1182.0115 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6771 1.5632 0.7485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 10 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 12 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5432 1204.1035 1208.8956 Red. masses -- 1.4137 1.1513 3.0549 Frc consts -- 1.2025 0.9835 2.6304 IR Inten -- 1.1201 33.6172 233.5151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.15 0.08 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.15 -0.08 7 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 8 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 9 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 11 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 12 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 14 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 15 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 16 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 17 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 18 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 20 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 21 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.32 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.32 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4257 1306.5310 1335.6772 Red. masses -- 1.1164 2.8462 1.3215 Frc consts -- 1.0121 2.8626 1.3891 IR Inten -- 2.6924 10.9458 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 7 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 8 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 11 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 15 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 17 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 21 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4369 1391.4543 1403.8547 Red. masses -- 1.1149 7.9590 1.4337 Frc consts -- 1.2717 9.0792 1.6648 IR Inten -- 3.0140 207.2322 10.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.02 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 9 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 10 1 -0.43 -0.24 0.08 -0.20 -0.08 0.03 0.48 0.12 -0.03 11 1 -0.07 -0.25 -0.41 -0.03 -0.11 -0.19 0.11 0.17 0.42 12 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 13 1 0.44 -0.24 -0.08 -0.10 0.03 0.01 0.48 -0.12 -0.03 14 1 0.07 -0.25 0.41 -0.01 0.05 -0.09 0.11 -0.17 0.42 15 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 16 6 -0.01 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.27 0.00 -0.18 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 21 1 -0.03 -0.01 0.01 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 1 0.04 -0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2385 1441.3967 1480.0790 Red. masses -- 2.1008 2.3166 5.6593 Frc consts -- 2.4546 2.8357 7.3044 IR Inten -- 1.5229 3.1188 98.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 7 1 0.18 -0.04 0.16 0.01 0.07 0.06 -0.12 0.01 0.11 8 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 9 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 10 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 11 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09 12 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 13 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 14 1 0.05 0.34 -0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 49 50 51 A A A Frequencies -- 1544.9603 1672.5250 1695.4092 Red. masses -- 4.5389 9.5414 8.4345 Frc consts -- 6.3832 15.7256 14.2842 IR Inten -- 2.8009 13.5523 18.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 10 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 11 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 12 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 13 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 15 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3422 2175.7680 2985.5553 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1664 35.9178 5.7043 IR Inten -- 616.8103 199.8125 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 15 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 20 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0731 3078.3851 3079.2753 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2899 6.3390 2.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.54 11 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 12 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4799 3165.4478 3179.5058 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4200 IR Inten -- 49.6096 10.5438 46.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 -0.08 0.09 -0.13 -0.31 0.35 -0.51 7 1 -0.10 0.69 0.07 0.09 -0.65 -0.07 -0.02 0.16 0.02 8 1 0.09 0.66 -0.07 0.10 0.69 -0.07 0.02 0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8758 3220.1586 3226.9699 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8487 52.8109 86.2415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.02 0.02 0.28 -0.42 0.50 -0.27 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 -0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 -- 1434.834662103.290812772.57164 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 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 0.85806 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.5 (Joules/Mol) 116.08855 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.76 163.45 239.40 270.56 (Kelvin) 319.09 347.39 489.67 564.42 643.88 708.41 790.83 839.09 864.11 975.29 1004.76 1053.66 1112.67 1151.49 1153.63 1265.64 1288.90 1401.38 1411.09 1414.18 1431.81 1523.28 1525.68 1541.47 1574.10 1581.99 1582.21 1676.84 1684.43 1700.65 1728.75 1732.43 1739.33 1784.69 1879.80 1921.74 2001.96 2001.99 2019.83 2026.14 2073.85 2129.50 2222.85 2406.39 2439.31 3020.48 3130.44 4295.54 4327.94 4429.10 4430.38 4552.98 4554.37 4574.59 4589.51 4633.08 4642.88 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= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 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 27.561 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 0.340080D-68 -68.468418 -157.654359 Total V=0 0.421677D+17 16.624980 38.280432 Vib (Bot) 0.351664D-82 -82.453872 -189.857057 Vib (Bot) 1 0.330656D+01 0.519377 1.195909 Vib (Bot) 2 0.183233D+01 0.263003 0.605587 Vib (Bot) 3 0.180144D+01 0.255620 0.588588 Vib (Bot) 4 0.121257D+01 0.083708 0.192745 Vib (Bot) 5 0.106504D+01 0.027366 0.063014 Vib (Bot) 6 0.891235D+00 -0.050008 -0.115147 Vib (Bot) 7 0.811576D+00 -0.090671 -0.208777 Vib (Bot) 8 0.545479D+00 -0.263222 -0.606090 Vib (Bot) 9 0.456895D+00 -0.340184 -0.783302 Vib (Bot) 10 0.383962D+00 -0.415712 -0.957212 Vib (Bot) 11 0.336056D+00 -0.473588 -1.090476 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392413 Vib (V=0) 0.436040D+03 2.639526 6.077733 Vib (V=0) 1 0.384415D+01 0.584800 1.346553 Vib (V=0) 2 0.239932D+01 0.380089 0.875186 Vib (V=0) 3 0.236954D+01 0.374665 0.862698 Vib (V=0) 4 0.181162D+01 0.258066 0.594219 Vib (V=0) 5 0.167657D+01 0.224421 0.516749 Vib (V=0) 6 0.152191D+01 0.182389 0.419966 Vib (V=0) 7 0.145323D+01 0.162336 0.373792 Vib (V=0) 8 0.123996D+01 0.093409 0.215083 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110244D+01 0.042355 0.097526 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 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 0.103547D+07 6.015138 13.850368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002416 -0.000006008 -0.000007854 2 6 0.000005935 0.000003606 0.000007059 3 6 0.000003690 0.000011692 0.000014759 4 6 -0.000003333 0.000001573 -0.000009339 5 1 -0.000003878 0.000002200 0.000003803 6 1 -0.000001531 -0.000003282 0.000002346 7 1 -0.000003051 -0.000001160 -0.000003082 8 1 0.000002168 -0.000003485 -0.000003487 9 6 0.000000103 -0.000004422 -0.000002539 10 1 0.000000342 -0.000000798 0.000000004 11 1 -0.000000070 0.000000399 -0.000000523 12 6 -0.000000739 0.000000762 -0.000002560 13 1 -0.000000223 -0.000000407 0.000000289 14 1 -0.000001433 0.000001203 -0.000000266 15 6 -0.000007733 0.000001724 -0.000010578 16 6 0.000002000 -0.000010787 0.000006758 17 6 0.000019986 -0.000016164 -0.000001529 18 8 0.000002283 0.000007005 -0.000001231 19 8 0.000002839 -0.000003063 0.000000882 20 6 -0.000013411 0.000008543 -0.000002389 21 1 -0.000000920 0.000000650 0.000003527 22 8 0.000001640 0.000008743 0.000007875 23 1 -0.000002248 0.000001476 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019986 RMS 0.000005791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011017 RMS 0.000002595 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05804 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37231 0.37825 0.38935 0.39522 0.40345 Eigenvalues --- 0.40585 0.44243 0.49746 0.53872 0.60800 Eigenvalues --- 0.67286 1.17460 1.18354 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D73 D75 1 0.57044 0.57038 -0.14523 0.13514 -0.13514 R2 R7 R1 D31 D2 1 0.12683 -0.12594 -0.12594 0.11274 -0.11273 Angle between quadratic step and forces= 70.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00001 0.00000 0.00002 0.00002 2.63249 R2 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R5 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R6 4.08643 0.00000 0.00000 -0.00011 -0.00011 4.08632 R7 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81671 0.00000 0.00000 -0.00001 -0.00001 2.81670 R10 4.08623 0.00000 0.00000 0.00009 0.00009 4.08632 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.81427 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R18 2.66164 0.00000 0.00000 0.00002 0.00002 2.66166 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.66257 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R25 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A3 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A4 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A5 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A6 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A7 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A8 1.71115 0.00000 0.00000 -0.00005 -0.00005 1.71110 A9 1.65516 0.00000 0.00000 0.00004 0.00004 1.65520 A10 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A11 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A12 1.68864 0.00000 0.00000 -0.00003 -0.00003 1.68861 A13 2.02902 0.00000 0.00000 0.00005 0.00005 2.02907 A14 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A15 1.65526 0.00000 0.00000 -0.00006 -0.00006 1.65520 A16 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A17 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A18 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A27 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A28 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A29 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 1.74575 0.00000 0.00000 -0.00004 -0.00004 1.74572 A32 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.54671 0.00000 0.00000 0.00001 0.00001 1.54671 A34 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A35 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A36 2.20168 0.00000 0.00000 0.00003 0.00003 2.20170 A37 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A38 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A39 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A40 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A41 1.74584 0.00000 0.00000 -0.00012 -0.00012 1.74572 A42 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A43 1.86752 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A44 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A45 2.10322 0.00001 0.00000 0.00007 0.00007 2.10329 A46 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A47 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A48 2.35209 -0.00001 0.00000 -0.00005 -0.00005 2.35203 A49 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 D1 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D2 0.58772 0.00000 0.00000 0.00006 0.00006 0.58778 D3 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D4 0.01833 0.00000 0.00000 0.00012 0.00012 0.01845 D5 -2.72354 0.00000 0.00000 0.00015 0.00015 -2.72339 D6 1.82207 0.00000 0.00000 0.00009 0.00009 1.82216 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97265 0.00000 0.00000 0.00008 0.00008 2.97273 D9 -2.97262 0.00000 0.00000 -0.00011 -0.00011 -2.97273 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.56205 0.00000 0.00000 -0.00015 -0.00015 -0.56220 D12 -2.72198 0.00000 0.00000 -0.00017 -0.00017 -2.72214 D13 1.54502 0.00000 0.00000 -0.00018 -0.00018 1.54484 D14 2.96491 0.00000 0.00000 -0.00011 -0.00011 2.96480 D15 0.80499 0.00000 0.00000 -0.00013 -0.00013 0.80486 D16 -1.21120 0.00000 0.00000 -0.00014 -0.00014 -1.21134 D17 1.19454 0.00000 0.00000 -0.00008 -0.00008 1.19446 D18 -0.96539 0.00000 0.00000 -0.00010 -0.00010 -0.96548 D19 -2.98157 0.00000 0.00000 -0.00011 -0.00011 -2.98168 D20 1.00407 0.00000 0.00000 -0.00005 -0.00005 1.00402 D21 -0.94303 0.00001 0.00000 0.00004 0.00004 -0.94299 D22 -3.05062 0.00000 0.00000 -0.00002 -0.00002 -3.05064 D23 3.12734 0.00000 0.00000 -0.00006 -0.00006 3.12728 D24 1.18023 0.00001 0.00000 0.00004 0.00004 1.18027 D25 -0.92736 0.00000 0.00000 -0.00003 -0.00003 -0.92739 D26 -1.10671 0.00000 0.00000 -0.00003 -0.00003 -1.10674 D27 -3.05381 0.00001 0.00000 0.00006 0.00006 -3.05374 D28 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D29 2.95362 0.00000 0.00000 -0.00004 -0.00004 2.95357 D30 -0.01832 0.00000 0.00000 -0.00013 -0.00013 -0.01845 D31 -0.58783 0.00000 0.00000 0.00006 0.00006 -0.58778 D32 2.72342 0.00000 0.00000 -0.00003 -0.00003 2.72339 D33 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D34 -1.82205 0.00000 0.00000 -0.00011 -0.00011 -1.82216 D35 2.72229 0.00000 0.00000 -0.00014 -0.00014 2.72214 D36 -1.54469 0.00000 0.00000 -0.00015 -0.00015 -1.54484 D37 0.56235 0.00000 0.00000 -0.00014 -0.00014 0.56220 D38 -0.80479 0.00000 0.00000 -0.00007 -0.00007 -0.80486 D39 1.21142 0.00000 0.00000 -0.00008 -0.00008 1.21134 D40 -2.96473 0.00000 0.00000 -0.00007 -0.00007 -2.96480 D41 0.96556 0.00000 0.00000 -0.00008 -0.00008 0.96548 D42 2.98177 0.00000 0.00000 -0.00009 -0.00009 2.98168 D43 -1.19437 0.00000 0.00000 -0.00008 -0.00008 -1.19446 D44 0.94302 0.00000 0.00000 -0.00003 -0.00003 0.94299 D45 -1.00399 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D46 3.05071 0.00000 0.00000 -0.00007 -0.00007 3.05064 D47 -1.18028 0.00000 0.00000 0.00001 0.00001 -1.18027 D48 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D49 0.92742 0.00000 0.00000 -0.00003 -0.00003 0.92739 D50 3.05378 0.00000 0.00000 -0.00004 -0.00004 3.05374 D51 1.10678 0.00000 0.00000 -0.00004 -0.00004 1.10674 D52 -1.12171 0.00000 0.00000 -0.00007 -0.00007 -1.12178 D53 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D54 2.16105 0.00000 0.00000 0.00020 0.00020 2.16125 D55 -2.09123 0.00000 0.00000 0.00020 0.00020 -2.09103 D56 -2.16142 0.00000 0.00000 0.00017 0.00017 -2.16125 D57 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D58 2.03071 0.00000 0.00000 0.00020 0.00020 2.03091 D59 2.09085 0.00000 0.00000 0.00018 0.00018 2.09103 D60 -2.03111 0.00000 0.00000 0.00020 0.00020 -2.03091 D61 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D62 -1.94922 0.00000 0.00000 0.00001 0.00001 -1.94921 D63 1.20249 0.00000 0.00000 0.00004 0.00004 1.20254 D64 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D65 -3.12581 0.00000 0.00000 0.00003 0.00003 -3.12578 D66 2.68732 0.00000 0.00000 0.00003 0.00003 2.68735 D67 -0.44415 0.00000 0.00000 0.00007 0.00007 -0.44409 D68 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D69 1.86275 0.00000 0.00000 -0.00009 -0.00009 1.86265 D70 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D71 -1.86275 0.00000 0.00000 0.00009 0.00009 -1.86265 D72 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D73 2.64822 0.00000 0.00000 0.00003 0.00003 2.64825 D74 1.77220 0.00000 0.00000 0.00008 0.00008 1.77228 D75 -2.64818 0.00000 0.00000 -0.00007 -0.00007 -2.64825 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D77 -0.00927 0.00000 0.00000 0.00006 0.00006 -0.00921 D78 3.12431 0.00000 0.00000 0.00003 0.00003 3.12435 D79 1.94917 0.00000 0.00000 0.00004 0.00004 1.94921 D80 -1.20261 0.00000 0.00000 0.00008 0.00008 -1.20254 D81 -0.00576 0.00000 0.00000 0.00010 0.00010 -0.00566 D82 3.12564 0.00000 0.00000 0.00013 0.00013 3.12578 D83 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D84 0.44402 0.00000 0.00000 0.00006 0.00006 0.44409 D85 0.00930 0.00000 0.00000 -0.00010 -0.00010 0.00921 D86 -3.12422 0.00000 0.00000 -0.00012 -0.00012 -3.12435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.240532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0929 -DE/DX = 0.0 ! ! R20 R(16,18) 1.409 -DE/DX = 0.0 ! ! R21 R(16,19) 1.2206 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,20) 1.409 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7292 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3292 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9732 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9234 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7476 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2556 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0415 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8339 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9746 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9209 -DE/DX = 0.0 ! ! A12 A(4,3,15) 96.7518 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2541 -DE/DX = 0.0 ! ! A14 A(7,3,15) 98.0382 -DE/DX = 0.0 ! ! A15 A(9,3,15) 94.8392 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2155 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3297 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7302 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0824 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4561 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5593 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0782 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5596 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0822 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4566 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9444 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0793 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4381 -DE/DX = 0.0 ! ! A31 A(3,15,16) 100.0243 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.5771 -DE/DX = 0.0 ! ! A33 A(3,15,23) 88.6197 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.9975 -DE/DX = 0.0 ! ! A35 A(16,15,23) 120.5115 -DE/DX = 0.0 ! ! A36 A(17,15,23) 126.1468 -DE/DX = 0.0 ! ! A37 A(15,16,18) 109.0172 -DE/DX = 0.0 ! ! A38 A(15,16,19) 134.762 -DE/DX = 0.0 ! ! A39 A(18,16,19) 116.2186 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.5768 -DE/DX = 0.0 ! ! A41 A(2,17,20) 100.029 -DE/DX = 0.0 ! ! A42 A(2,17,21) 88.618 -DE/DX = 0.0 ! ! A43 A(15,17,20) 107.001 -DE/DX = 0.0 ! ! A44 A(15,17,21) 126.1478 -DE/DX = 0.0 ! ! A45 A(20,17,21) 120.5056 -DE/DX = 0.0 ! ! A46 A(16,18,20) 107.9655 -DE/DX = 0.0 ! ! A47 A(17,20,18) 109.016 -DE/DX = 0.0 ! ! A48 A(17,20,22) 134.7646 -DE/DX = 0.0 ! ! A49 A(18,20,22) 116.2171 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.229 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6737 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.882 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.05 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.397 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3206 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3185 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2033 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9577 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5232 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8768 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1224 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.3968 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4419 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.3125 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8316 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 57.5291 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) -54.0317 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -174.7876 -DE/DX = 0.0 ! ! D23 D(8,2,17,15) 179.1832 -DE/DX = 0.0 ! ! D24 D(8,2,17,20) 67.6225 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) -53.1335 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -63.4096 -DE/DX = 0.0 ! ! D27 D(12,2,17,20) -174.9703 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 64.2737 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2297 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0496 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6803 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0403 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 65.8835 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) -104.3958 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9755 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5044 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.2202 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.111 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4091 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8663 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 55.3227 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 170.8428 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -68.4326 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 54.031 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -57.5242 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 174.7929 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -67.6249 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) -179.1801 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) 53.137 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) 174.9688 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 63.4137 -DE/DX = 0.0 ! ! D52 D(9,3,15,23) -64.2692 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0103 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8191 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8189 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8403 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0109 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3511 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.7968 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3738 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0118 -DE/DX = 0.0 ! ! D62 D(3,15,16,18) -111.6823 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) 68.8978 -DE/DX = 0.0 ! ! D64 D(17,15,16,18) 0.3243 -DE/DX = 0.0 ! ! D65 D(17,15,16,19) -179.0957 -DE/DX = 0.0 ! ! D66 D(23,15,16,18) 153.9719 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -25.4481 -DE/DX = 0.0 ! ! D68 D(3,15,17,2) -0.0032 -DE/DX = 0.0 ! ! D69 D(3,15,17,20) 106.7276 -DE/DX = 0.0 ! ! D70 D(3,15,17,21) -101.5442 -DE/DX = 0.0 ! ! D71 D(16,15,17,2) -106.7274 -DE/DX = 0.0 ! ! D72 D(16,15,17,20) 0.0034 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) 151.7316 -DE/DX = 0.0 ! ! D74 D(23,15,17,2) 101.5398 -DE/DX = 0.0 ! ! D75 D(23,15,17,20) -151.7294 -DE/DX = 0.0 ! ! D76 D(23,15,17,21) -0.0012 -DE/DX = 0.0 ! ! D77 D(15,16,18,20) -0.531 -DE/DX = 0.0 ! ! D78 D(19,16,18,20) 179.0099 -DE/DX = 0.0 ! ! D79 D(2,17,20,18) 111.6792 -DE/DX = 0.0 ! ! D80 D(2,17,20,22) -68.9047 -DE/DX = 0.0 ! ! D81 D(15,17,20,18) -0.33 -DE/DX = 0.0 ! ! D82 D(15,17,20,22) 179.0861 -DE/DX = 0.0 ! ! D83 D(21,17,20,18) -153.9755 -DE/DX = 0.0 ! ! D84 D(21,17,20,22) 25.4406 -DE/DX = 0.0 ! ! D85 D(16,18,20,17) 0.5331 -DE/DX = 0.0 ! ! D86 D(16,18,20,22) -179.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C10H10O3|YC8512|29-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.9352353937,1.4395706627,-0.3495006389|C,3. 2443317852,1.1336787172,0.0155442782|C,2.5014718099,3.7441482349,-0.03 06778506|C,1.5528495889,2.7832598669,-0.3732864348|H,1.2711394703,0.66 53286434,-0.7629262623|H,0.5845424257,3.0779907429,-0.8056136215|H,2.2 926931286,4.8119441086,-0.2079833371|H,3.6304828171,0.1107454511,-0.12 47780398|C,3.5325818029,3.4363223881,1.0007074487|H,4.4338765147,4.088 3791553,0.8512527973|H,3.1010822698,3.7139423337,2.003141587|C,3.94945 96172,1.971749036,1.0265473378|H,5.0603428389,1.8874051601,0.889884943 4|H,3.7196753251,1.5414737629,2.0415349783|C,3.8198357634,3.4106032202 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 09:13:01 2016.