Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7692. 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\exo.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 -3.58365 0.51331 0. C -2.05742 0.51331 0. C -2.92792 2.92144 0. C -4.10139 1.94555 0.00078 H -3.95694 -0.03339 -0.9032 H -4.7391 2.12777 -0.9015 H -3.30559 3.97693 0.00213 H -1.67634 -0.54094 0. C -2.07599 2.67769 1.24265 H -1.2196 3.39911 1.2555 H -2.68995 2.86845 2.15952 C -1.5588 1.24525 1.24298 H -0.43909 1.2373 1.25689 H -1.91012 0.70641 2.15961 C -1.7575 2.58542 -1.7109 C -0.64426 3.57414 -1.62947 C -1.23931 1.34711 -1.74513 O 0.55329 2.86117 -1.65313 O -0.68618 4.76883 -1.55537 C 0.26039 1.50192 -1.7434 H -1.68271 0.40552 -2.04166 O 1.11028 0.65866 -1.78132 H -2.76517 2.9223 -1.50541 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) 1.3428 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0822 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.3939 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.1977 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.5077 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0822 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.3934 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1978 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) 112.9281 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 103.944 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 111.0447 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.0602 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 109.0642 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.6865 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 109.8749 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 109.0672 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) 105.3969 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 112.5448 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 43.6568 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9509 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 118.5799 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 130.6357 calculate D2E/DX2 analytically ! ! A37 A(15,16,18) 107.5368 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 129.6904 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 122.7728 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 101.2235 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 115.2984 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 73.8962 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 106.807 calculate D2E/DX2 analytically ! ! A44 A(15,17,21) 130.6358 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 119.8155 calculate D2E/DX2 analytically ! ! A46 A(16,18,20) 108.6306 calculate D2E/DX2 analytically ! ! A47 A(17,20,18) 108.0189 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 129.3051 calculate D2E/DX2 analytically ! ! A49 A(18,20,22) 122.6592 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) -64.4932 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) 56.724 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) 65.541 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.6799 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -173.24 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 59.262 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,20) 174.087 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -70.0671 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,15) 178.2963 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,20) -66.8787 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 48.9672 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -63.6143 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,20) 51.2107 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 167.0566 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -179.9154 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 58.866 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) 59.4794 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) -61.7392 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) -58.6955 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 58.8665 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -179.9128 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) 180.0 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -61.3773 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 64.5226 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) 59.2812 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) 177.9039 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) -56.1963 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -60.9806 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 57.6422 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,23) -176.458 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) 122.5416 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -57.4584 calculate D2E/DX2 analytically ! ! D64 D(17,15,16,18) 1.5423 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,19) -178.4577 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,18) 167.7504 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -12.2496 calculate D2E/DX2 analytically ! ! D68 D(3,15,17,2) 2.1821 calculate D2E/DX2 analytically ! ! D69 D(3,15,17,20) -118.8181 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,21) 80.5075 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,2) 118.7008 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,20) -2.2994 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) -162.9738 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,2) -45.2854 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,20) -166.2856 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,21) 33.04 calculate D2E/DX2 analytically ! ! D77 D(15,16,18,20) 0.0 calculate D2E/DX2 analytically ! ! D78 D(19,16,18,20) -180.0 calculate D2E/DX2 analytically ! ! D79 D(2,17,20,18) -109.2318 calculate D2E/DX2 analytically ! ! D80 D(2,17,20,22) 69.2818 calculate D2E/DX2 analytically ! ! D81 D(15,17,20,18) 2.3395 calculate D2E/DX2 analytically ! ! D82 D(15,17,20,22) -179.1469 calculate D2E/DX2 analytically ! ! D83 D(21,17,20,18) 165.5145 calculate D2E/DX2 analytically ! ! D84 D(21,17,20,22) -15.972 calculate D2E/DX2 analytically ! ! D85 D(16,18,20,17) -1.3661 calculate D2E/DX2 analytically ! ! D86 D(16,18,20,22) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.583650 0.513308 0.000000 2 6 0 -2.057417 0.513308 0.000000 3 6 0 -2.927923 2.921439 0.000000 4 6 0 -4.101388 1.945550 0.000781 5 1 0 -3.956942 -0.033389 -0.903203 6 1 0 -4.739095 2.127772 -0.901503 7 1 0 -3.305586 3.976930 0.002127 8 1 0 -1.676341 -0.540943 0.000002 9 6 0 -2.075992 2.677695 1.242648 10 1 0 -1.219599 3.399108 1.255504 11 1 0 -2.689954 2.868455 2.159518 12 6 0 -1.558801 1.245253 1.242975 13 1 0 -0.439091 1.237302 1.256890 14 1 0 -1.910124 0.706415 2.159612 15 6 0 -1.757497 2.585417 -1.710904 16 6 0 -0.644263 3.574138 -1.629467 17 6 0 -1.239308 1.347114 -1.745126 18 8 0 0.553287 2.861168 -1.653134 19 8 0 -0.686179 4.768834 -1.555374 20 6 0 0.260391 1.501915 -1.743401 21 1 0 -1.682705 0.405523 -2.041656 22 8 0 1.110279 0.658665 -1.781321 23 1 0 -2.765167 2.922297 -1.505410 --------------------------------------------------------------------- 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 3.474766 3.681658 1.121024 2.181698 4.162517 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 3.248948 2.703846 2.100000 2.972057 3.513984 16 C 4.545750 3.744442 2.880327 4.154723 4.951319 17 C 3.039184 2.100000 2.894026 3.405557 3.162303 18 O 5.035826 3.880860 3.854258 5.023922 5.411379 19 O 5.378107 4.733813 3.295068 4.696403 5.846757 20 C 4.335140 3.064152 3.901262 4.718485 4.566069 21 H 2.791697 2.078554 3.471132 3.520406 2.580867 22 O 5.022669 3.637105 4.959872 5.656274 5.189100 23 H 2.956248 2.927524 1.514183 2.237886 3.243310 6 7 8 9 10 6 H 0.000000 7 H 2.508163 0.000000 8 H 4.161155 4.802668 0.000000 9 C 3.462935 2.176880 3.473258 0.000000 10 H 4.319239 2.501234 4.160397 1.119826 0.000000 11 H 3.757318 2.502410 4.161119 1.119817 1.805762 12 C 3.935975 3.471746 2.179287 1.522950 2.180437 13 H 4.893019 4.158940 2.504538 2.180454 2.298391 14 H 4.403834 4.159125 2.504890 2.180431 2.923154 15 C 3.123219 2.695805 3.564816 2.972108 3.122660 16 C 4.403358 3.147536 4.544694 3.332042 2.946982 17 C 3.683699 3.773372 2.607916 3.375986 3.635224 18 O 5.395566 4.344619 4.390724 3.915651 3.448576 19 O 4.881484 3.148685 5.620796 3.759438 3.172022 20 C 5.108361 4.678542 3.311141 3.969588 3.844885 21 H 3.688849 4.423317 2.250380 4.012991 4.477419 22 O 6.094878 5.804432 3.518156 4.834583 4.707512 23 H 2.211870 1.917543 3.930119 2.843697 3.199808 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 3.991209 3.249757 3.516164 4.305211 0.000000 16 C 4.363399 3.809332 3.719402 4.917658 1.491138 17 C 4.434535 3.006859 3.108779 4.013411 1.342791 18 O 5.005495 3.931863 3.477067 5.024777 2.327896 19 O 4.628928 4.583432 4.521239 5.639363 2.437052 20 C 5.079837 3.506248 3.092093 4.536239 2.290612 21 H 4.972972 3.392536 3.621994 4.218164 2.206111 22 O 5.903826 4.076082 3.459204 4.965488 3.455644 23 H 3.666095 3.438228 3.984989 4.367335 1.082180 16 17 18 19 20 16 C 0.000000 17 C 2.308050 0.000000 18 O 1.393919 2.348238 0.000000 19 O 1.197726 3.471330 2.277065 0.000000 20 C 2.263954 1.507668 1.393379 3.406481 0.000000 21 H 3.359818 1.082184 3.343770 4.502001 2.250923 22 O 3.406091 2.448639 2.275454 4.491304 1.197839 23 H 2.222278 2.206108 3.322303 2.781076 3.350839 21 22 23 21 H 0.000000 22 O 2.816490 0.000000 23 H 2.791672 4.496581 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 -2.482323 -0.928248 -0.744984 2 6 0 -1.236492 -1.346324 0.031228 3 6 0 -1.391810 1.208137 -0.055263 4 6 0 -2.575114 0.591023 -0.795764 5 1 0 -2.434710 -1.348628 -1.781813 6 1 0 -2.575753 0.944103 -1.858461 7 1 0 -1.457844 2.326694 -0.089393 8 1 0 -1.168514 -2.464631 0.069084 9 6 0 -1.410762 0.736021 1.395984 10 1 0 -0.552176 1.195202 1.949151 11 1 0 -2.353557 1.084469 1.889654 12 6 0 -1.319050 -0.783296 1.447396 13 1 0 -0.414259 -1.097710 2.027485 14 1 0 -2.215564 -1.208477 1.966513 15 6 0 0.392278 0.570320 -0.960923 16 6 0 1.485830 1.215988 -0.179418 17 6 0 0.547867 -0.762438 -0.909591 18 8 0 2.311504 0.202334 0.304089 19 8 0 1.687839 2.376204 0.038840 20 6 0 1.806818 -1.024372 -0.122510 21 1 0 0.125880 -1.545515 -1.525902 22 8 0 2.326214 -2.068039 0.152822 23 1 0 -0.461423 1.169624 -1.249267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509347 0.7573109 0.5969206 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 462.2180006549 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) = 0.145829482351 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0031 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=1.31D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=5.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.14D-04 Max=1.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.14D-04 Max=2.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.76D-05 Max=6.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.22D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.78D-06 Max=4.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.36D-07 Max=9.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 66 RMS=1.76D-07 Max=2.47D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 33 RMS=4.76D-08 Max=4.20D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=7.36D-09 Max=8.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57380 -1.47552 -1.43398 -1.40335 -1.25951 Alpha occ. eigenvalues -- -1.15463 -1.14635 -0.97721 -0.87717 -0.86347 Alpha occ. eigenvalues -- -0.84187 -0.81400 -0.69021 -0.66964 -0.66231 Alpha occ. eigenvalues -- -0.64263 -0.63471 -0.60435 -0.59787 -0.56989 Alpha occ. eigenvalues -- -0.56637 -0.56148 -0.52329 -0.50924 -0.50403 Alpha occ. eigenvalues -- -0.47627 -0.47295 -0.45614 -0.44902 -0.43945 Alpha occ. eigenvalues -- -0.43632 -0.42548 -0.36452 -0.33756 Alpha virt. eigenvalues -- -0.05865 -0.04065 0.00248 0.04989 0.05300 Alpha virt. eigenvalues -- 0.05794 0.08104 0.09358 0.10909 0.11517 Alpha virt. eigenvalues -- 0.11865 0.13063 0.13216 0.13301 0.13681 Alpha virt. eigenvalues -- 0.13953 0.14058 0.14610 0.14789 0.15127 Alpha virt. eigenvalues -- 0.15694 0.16243 0.16372 0.16822 0.17000 Alpha virt. eigenvalues -- 0.19342 0.21575 0.22089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137053 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133066 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155055 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875076 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874953 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 0.870458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.882883 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905842 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889081 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157477 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 0.907573 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891566 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.243258 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.660745 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.143546 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.251783 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 6.242200 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.670031 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817095 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.236485 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.758274 Mulliken charges: 1 1 C -0.137053 2 C -0.133066 3 C -0.143729 4 C -0.155055 5 H 0.124924 6 H 0.125047 7 H 0.129542 8 H 0.117117 9 C -0.152771 10 H 0.094158 11 H 0.110919 12 C -0.157477 13 H 0.092427 14 H 0.108434 15 C -0.243258 16 C 0.339255 17 C -0.143546 18 O -0.251783 19 O -0.242200 20 C 0.329969 21 H 0.182905 22 O -0.236485 23 H 0.241726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012129 2 C -0.015949 3 C -0.014187 4 C -0.030008 9 C 0.052306 12 C 0.043384 15 C -0.001532 16 C 0.339255 17 C 0.039359 18 O -0.251783 19 O -0.242200 20 C 0.329969 22 O -0.236485 APT charges: 1 1 C -0.137053 2 C -0.133066 3 C -0.143729 4 C -0.155055 5 H 0.124924 6 H 0.125047 7 H 0.129542 8 H 0.117117 9 C -0.152771 10 H 0.094158 11 H 0.110919 12 C -0.157477 13 H 0.092427 14 H 0.108434 15 C -0.243258 16 C 0.339255 17 C -0.143546 18 O -0.251783 19 O -0.242200 20 C 0.329969 21 H 0.182905 22 O -0.236485 23 H 0.241726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012129 2 C -0.015949 3 C -0.014187 4 C -0.030008 9 C 0.052306 12 C 0.043384 15 C -0.001532 16 C 0.339255 17 C 0.039359 18 O -0.251783 19 O -0.242200 20 C 0.329969 22 O -0.236485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8232 Y= -0.5016 Z= -1.4311 Tot= 4.1130 N-N= 4.622180006549D+02 E-N=-8.264910282136D+02 KE=-4.682414465086D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.310 -2.323 119.780 11.230 -0.140 47.124 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 0.075965308 0.114217324 -0.067623519 2 6 -0.090944033 -0.040226444 0.088929946 3 6 -0.109952207 -0.031058943 0.122325172 4 6 0.123402140 -0.043182365 -0.058904637 5 1 -0.012812806 -0.012809172 0.027588041 6 1 -0.019071774 0.001327288 0.027765768 7 1 0.010464544 -0.001522180 -0.011756898 8 1 0.005555410 0.011194344 -0.013887322 9 6 0.007844866 -0.001467457 -0.028112014 10 1 0.000546398 0.000610948 0.000310103 11 1 -0.001953785 0.000899714 -0.001519550 12 6 0.004710807 0.005024034 -0.028228477 13 1 0.000578630 0.000037468 0.000601570 14 1 -0.000808378 -0.001663348 -0.001321557 15 6 -0.005616100 0.042662909 0.001076076 16 6 -0.021422281 -0.040219094 -0.002705733 17 6 0.010130557 -0.050765439 0.004764694 18 8 0.031260211 0.011046780 -0.001702929 19 8 0.014053751 0.047415627 0.002749705 20 6 -0.045092479 0.007132753 0.007836679 21 1 -0.001304053 -0.006904077 -0.017366056 22 8 0.042037897 -0.020834676 -0.002412942 23 1 -0.017572625 0.009084007 -0.048406118 ------------------------------------------------------------------- Cartesian Forces: Max 0.123402140 RMS 0.040277352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081330126 RMS 0.015973208 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 --- -0.11427 -0.00191 0.00125 0.00322 0.00651 Eigenvalues --- 0.00905 0.01198 0.01249 0.01493 0.01547 Eigenvalues --- 0.02207 0.02230 0.02674 0.03005 0.03305 Eigenvalues --- 0.03455 0.03623 0.03668 0.03781 0.03838 Eigenvalues --- 0.03908 0.04310 0.04414 0.04740 0.05423 Eigenvalues --- 0.05953 0.06105 0.06639 0.07117 0.07344 Eigenvalues --- 0.07577 0.08590 0.09530 0.10341 0.12210 Eigenvalues --- 0.12811 0.14173 0.16506 0.16739 0.21232 Eigenvalues --- 0.24356 0.25833 0.28619 0.28988 0.31772 Eigenvalues --- 0.32226 0.32301 0.32496 0.32691 0.33591 Eigenvalues --- 0.34024 0.34476 0.35862 0.37293 0.37890 Eigenvalues --- 0.38443 0.39891 0.41164 0.44848 0.51013 Eigenvalues --- 0.73319 1.28757 1.29704 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61621 -0.47871 -0.22634 0.20227 0.18836 D70 D74 A33 R18 D73 1 0.18279 -0.15219 0.15119 0.12610 0.09376 RFO step: Lambda0=1.789764592D-03 Lambda=-1.29416180D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.05220473 RMS(Int)= 0.00211258 Iteration 2 RMS(Cart)= 0.00203583 RMS(Int)= 0.00079195 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00079193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.08133 0.00000 -0.10375 -0.10299 2.78117 R2 2.87795 -0.06078 0.00000 -0.06718 -0.06588 2.81207 R3 2.11616 -0.01173 0.00000 -0.00799 -0.00799 2.10817 R4 2.11840 -0.00864 0.00000 -0.00831 -0.00831 2.11009 R5 2.88414 -0.02272 0.00000 -0.02019 -0.01995 2.86419 R6 3.96842 0.00491 0.00000 0.08071 0.08031 4.04874 R7 2.88416 -0.07662 0.00000 -0.08615 -0.08597 2.79819 R8 2.11843 -0.00498 0.00000 -0.00685 -0.00685 2.11158 R9 2.88415 -0.02306 0.00000 -0.01158 -0.01209 2.87206 R10 3.96842 0.03941 0.00000 -0.06084 -0.06095 3.90747 R11 2.11615 -0.01130 0.00000 -0.00764 -0.00764 2.10851 R12 2.11617 0.00082 0.00000 0.00057 0.00057 2.11674 R13 2.11615 -0.00002 0.00000 0.00152 0.00152 2.11767 R14 2.87796 -0.00737 0.00000 -0.00211 -0.00251 2.87544 R15 2.11616 0.00059 0.00000 0.00058 0.00058 2.11674 R16 2.11615 -0.00003 0.00000 0.00149 0.00149 2.11765 R17 2.81784 0.01047 0.00000 0.00074 0.00118 2.81903 R18 2.53751 0.04471 0.00000 0.03202 0.03152 2.56902 R19 2.04502 0.01000 0.00000 0.00460 0.00460 2.04962 R20 2.63413 0.02335 0.00000 0.00840 0.00831 2.64244 R21 2.26337 0.04697 0.00000 0.01407 0.01407 2.27744 R22 2.84908 0.00651 0.00000 -0.00976 -0.01000 2.83908 R23 2.04503 0.01130 0.00000 0.00497 0.00497 2.05000 R24 2.63310 0.02056 0.00000 0.01145 0.01096 2.64406 R25 2.26359 0.04457 0.00000 0.01395 0.01395 2.27754 A1 1.91767 0.02195 0.00000 0.02229 0.02273 1.94040 A2 1.91065 0.01175 0.00000 0.04122 0.04009 1.95074 A3 1.92433 0.00151 0.00000 0.00964 0.00784 1.93217 A4 1.91765 0.01550 0.00000 0.03948 0.03883 1.95648 A5 1.90361 0.00374 0.00000 0.03672 0.03504 1.93865 A6 1.97097 -0.01509 0.00000 -0.04340 -0.04346 1.92751 A7 1.91767 0.00017 0.00000 0.01347 0.01170 1.92937 A8 1.81417 -0.00794 0.00000 -0.00363 -0.00298 1.81119 A9 1.93810 0.00369 0.00000 -0.04265 -0.04215 1.89594 A10 1.92091 0.01626 0.00000 0.02995 0.02984 1.95076 A11 1.90355 0.00554 0.00000 0.02159 0.02060 1.92414 A12 1.90353 -0.01822 0.00000 -0.02162 -0.02173 1.88180 A13 1.91439 -0.00147 0.00000 -0.00187 -0.00230 1.91209 A14 1.91768 -0.00303 0.00000 -0.04161 -0.04182 1.87585 A15 1.90358 0.00077 0.00000 0.01380 0.01470 1.91829 A16 1.91766 0.01460 0.00000 0.02278 0.02267 1.94032 A17 1.92433 0.00173 0.00000 0.00893 0.00765 1.93198 A18 1.91069 0.01413 0.00000 0.03672 0.03589 1.94658 A19 1.91065 0.00109 0.00000 0.00101 0.00120 1.91185 A20 1.91069 -0.00333 0.00000 -0.00647 -0.00635 1.90434 A21 1.91766 0.00126 0.00000 0.00488 0.00424 1.92190 A22 1.87565 0.00038 0.00000 0.00113 0.00106 1.87670 A23 1.92434 0.00715 0.00000 0.00790 0.00821 1.93255 A24 1.92436 -0.00660 0.00000 -0.00861 -0.00858 1.91578 A25 1.91767 0.00154 0.00000 -0.00362 -0.00346 1.91420 A26 1.91068 -0.00094 0.00000 0.00249 0.00236 1.91304 A27 1.91069 -0.00107 0.00000 -0.00107 -0.00110 1.90959 A28 1.92436 0.00861 0.00000 0.00911 0.00919 1.93356 A29 1.92433 -0.00854 0.00000 -0.00699 -0.00718 1.91715 A30 1.87561 0.00034 0.00000 0.00019 0.00024 1.87584 A31 1.83952 0.00600 0.00000 -0.04451 -0.04570 1.79383 A32 1.96428 -0.01854 0.00000 -0.02931 -0.02996 1.93432 A33 0.76196 0.02466 0.00000 0.17101 0.17133 0.93328 A34 1.90155 -0.00264 0.00000 -0.00421 -0.00550 1.89606 A35 2.06961 0.01088 0.00000 0.02451 0.02535 2.09496 A36 2.28002 -0.00531 0.00000 0.00901 0.00272 2.28274 A37 1.87687 -0.00137 0.00000 0.00271 0.00342 1.88029 A38 2.26352 0.01845 0.00000 0.02181 0.02145 2.28498 A39 2.14279 -0.01709 0.00000 -0.02452 -0.02488 2.11791 A40 1.76668 -0.00144 0.00000 0.01653 0.01512 1.78181 A41 2.01234 -0.00293 0.00000 -0.03655 -0.03620 1.97613 A42 1.28973 0.00827 0.00000 -0.01762 -0.01697 1.27276 A43 1.86413 -0.00026 0.00000 -0.00155 -0.00045 1.86368 A44 2.28002 -0.00354 0.00000 -0.00027 -0.00110 2.27892 A45 2.09117 0.00201 0.00000 0.01373 0.01284 2.10401 A46 1.89596 0.00423 0.00000 -0.00185 -0.00209 1.89387 A47 1.88528 0.00007 0.00000 0.00519 0.00487 1.89016 A48 2.25680 0.01672 0.00000 0.02401 0.02417 2.28097 A49 2.14081 -0.01671 0.00000 -0.02907 -0.02893 2.11188 D1 3.14105 -0.00484 0.00000 0.02392 0.02424 -3.11790 D2 1.03806 -0.01690 0.00000 -0.03973 -0.04084 0.99722 D3 -1.12562 -0.01385 0.00000 0.01858 0.01806 -1.10756 D4 -1.02650 0.01839 0.00000 0.07620 0.07739 -0.94911 D5 -3.12949 0.00633 0.00000 0.01255 0.01231 -3.11718 D6 0.99002 0.00938 0.00000 0.07086 0.07121 1.06123 D7 0.00091 0.00114 0.00000 0.01611 0.01602 0.01694 D8 2.10837 0.02922 0.00000 0.08216 0.08225 2.19062 D9 -2.10650 -0.02858 0.00000 -0.05568 -0.05583 -2.16233 D10 0.00096 -0.00049 0.00000 0.01037 0.01040 0.01136 D11 -1.03907 0.02617 0.00000 0.04336 0.04409 -0.99497 D12 3.12841 0.01514 0.00000 0.03279 0.03340 -3.12137 D13 1.07660 0.01590 0.00000 0.03174 0.03238 1.10898 D14 3.14114 0.00470 0.00000 -0.03626 -0.03631 3.10484 D15 1.02544 -0.00633 0.00000 -0.04683 -0.04700 0.97844 D16 -1.02637 -0.00557 0.00000 -0.04789 -0.04802 -1.07439 D17 1.14391 0.01214 0.00000 -0.01537 -0.01555 1.12835 D18 -0.97180 0.00111 0.00000 -0.02594 -0.02624 -0.99804 D19 -3.02361 0.00187 0.00000 -0.02699 -0.02727 -3.05088 D20 1.03432 -0.00880 0.00000 -0.05966 -0.05970 0.97462 D21 3.03839 -0.01127 0.00000 -0.06735 -0.06700 2.97139 D22 -1.22290 -0.00558 0.00000 -0.05555 -0.05489 -1.27779 D23 3.11186 -0.00290 0.00000 -0.03693 -0.03741 3.07444 D24 -1.16725 -0.00537 0.00000 -0.04462 -0.04471 -1.21197 D25 0.85464 0.00031 0.00000 -0.03281 -0.03260 0.82204 D26 -1.11028 -0.00543 0.00000 -0.04390 -0.04523 -1.15551 D27 0.89380 -0.00790 0.00000 -0.05159 -0.05253 0.84127 D28 2.91569 -0.00221 0.00000 -0.03979 -0.04041 2.87527 D29 -3.14012 0.00311 0.00000 -0.00379 -0.00361 3.13946 D30 1.02741 -0.01727 0.00000 -0.05264 -0.05338 0.97403 D31 -1.03919 0.01476 0.00000 0.02583 0.02656 -1.01263 D32 3.12833 -0.00561 0.00000 -0.02302 -0.02320 3.10513 D33 1.03811 0.00824 0.00000 0.04251 0.04343 1.08154 D34 -1.07755 -0.01213 0.00000 -0.00633 -0.00633 -1.08389 D35 -3.12936 -0.01587 0.00000 -0.03559 -0.03560 3.11823 D36 -1.07751 -0.01672 0.00000 -0.03741 -0.03732 -1.11484 D37 1.03819 -0.02621 0.00000 -0.04909 -0.04929 0.98890 D38 -1.02443 0.00661 0.00000 0.01338 0.01324 -1.01119 D39 1.02741 0.00575 0.00000 0.01157 0.01152 1.03893 D40 -3.14007 -0.00373 0.00000 -0.00012 -0.00045 -3.14052 D41 1.07656 0.00248 0.00000 -0.03021 -0.03033 1.04622 D42 3.12840 0.00163 0.00000 -0.03203 -0.03206 3.09634 D43 -1.03909 -0.00786 0.00000 -0.04372 -0.04402 -1.08310 D44 3.14159 0.01392 0.00000 -0.00185 -0.00236 3.13923 D45 -1.07124 0.00446 0.00000 -0.05052 -0.04981 -1.12105 D46 1.12613 0.00899 0.00000 -0.05027 -0.04772 1.07841 D47 1.03465 0.00720 0.00000 0.00052 -0.00099 1.03366 D48 3.10501 -0.00226 0.00000 -0.04815 -0.04844 3.05657 D49 -0.98081 0.00228 0.00000 -0.04789 -0.04635 -1.02716 D50 -1.06431 0.01037 0.00000 0.01969 0.01823 -1.04609 D51 1.00605 0.00091 0.00000 -0.02898 -0.02923 0.97682 D52 -3.07977 0.00545 0.00000 -0.02873 -0.02714 -3.10691 D53 0.00078 0.00186 0.00000 0.00105 0.00124 0.00202 D54 2.10825 0.00720 0.00000 0.00764 0.00784 2.11609 D55 -2.10668 0.00766 0.00000 0.00919 0.00934 -2.09734 D56 -2.10662 -0.00488 0.00000 -0.00841 -0.00837 -2.11500 D57 0.00085 0.00046 0.00000 -0.00181 -0.00177 -0.00092 D58 2.06910 0.00092 0.00000 -0.00026 -0.00027 2.06883 D59 2.10826 -0.00569 0.00000 -0.00936 -0.00940 2.09886 D60 -2.06745 -0.00035 0.00000 -0.00277 -0.00280 -2.07025 D61 0.00080 0.00011 0.00000 -0.00122 -0.00130 -0.00050 D62 2.13876 -0.01887 0.00000 -0.07109 -0.07072 2.06804 D63 -1.00284 -0.01772 0.00000 -0.06607 -0.06580 -1.06863 D64 0.02692 0.00103 0.00000 -0.00903 -0.00909 0.01782 D65 -3.11467 0.00217 0.00000 -0.00401 -0.00417 -3.11885 D66 2.92780 0.01077 0.00000 0.09965 0.09984 3.02764 D67 -0.21380 0.01191 0.00000 0.10467 0.10476 -0.10903 D68 0.03809 0.00117 0.00000 0.04875 0.04925 0.08733 D69 -2.07377 0.00525 0.00000 0.08264 0.08302 -1.99074 D70 1.40512 0.01078 0.00000 0.03933 0.03945 1.44457 D71 2.07172 -0.00405 0.00000 -0.02615 -0.02591 2.04581 D72 -0.04013 0.00003 0.00000 0.00774 0.00786 -0.03227 D73 -2.84443 0.00555 0.00000 -0.03557 -0.03571 -2.88014 D74 -0.79038 -0.01845 0.00000 -0.15484 -0.15458 -0.94496 D75 -2.90223 -0.01437 0.00000 -0.12095 -0.12080 -3.02303 D76 0.57666 -0.00884 0.00000 -0.16426 -0.16438 0.41228 D77 0.00000 -0.00205 0.00000 0.00597 0.00597 0.00597 D78 -3.14159 -0.00310 0.00000 0.00138 0.00162 -3.13998 D79 -1.90645 0.00205 0.00000 -0.00458 -0.00400 -1.91045 D80 1.20920 0.00485 0.00000 0.00058 0.00101 1.21021 D81 0.04083 -0.00136 0.00000 -0.00410 -0.00422 0.03661 D82 -3.12670 0.00143 0.00000 0.00106 0.00079 -3.12592 D83 2.88877 -0.00740 0.00000 0.03080 0.03122 2.91999 D84 -0.27876 -0.00460 0.00000 0.03596 0.03622 -0.24254 D85 -0.02384 0.00188 0.00000 -0.00171 -0.00158 -0.02542 D86 -3.14159 -0.00127 0.00000 -0.00737 -0.00690 3.13469 Item Value Threshold Converged? Maximum Force 0.081330 0.000450 NO RMS Force 0.015973 0.000300 NO Maximum Displacement 0.319528 0.001800 NO RMS Displacement 0.052515 0.001200 NO Predicted change in Energy=-5.423841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.563185 0.545067 -0.012649 2 6 0 -2.093458 0.479031 0.026597 3 6 0 -2.900023 2.902785 -0.007704 4 6 0 -4.037941 1.955372 -0.019143 5 1 0 -3.979421 -0.015239 -0.882913 6 1 0 -4.715299 2.139400 -0.886481 7 1 0 -3.245423 3.965439 -0.014681 8 1 0 -1.719581 -0.572955 0.007451 9 6 0 -2.025807 2.660035 1.211598 10 1 0 -1.156263 3.365961 1.195694 11 1 0 -2.619131 2.876228 2.137354 12 6 0 -1.546767 1.215947 1.232963 13 1 0 -0.427664 1.168272 1.227245 14 1 0 -1.900338 0.711667 2.169156 15 6 0 -1.803012 2.594985 -1.733218 16 6 0 -0.703639 3.595536 -1.608164 17 6 0 -1.257890 1.349639 -1.743764 18 8 0 0.506506 2.896010 -1.569366 19 8 0 -0.734994 4.798348 -1.539639 20 6 0 0.232071 1.527703 -1.669936 21 1 0 -1.685597 0.394605 -2.029773 22 8 0 1.121421 0.714313 -1.666572 23 1 0 -2.837638 2.915123 -1.674497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471734 0.000000 3 C 2.449212 2.554664 0.000000 4 C 1.488085 2.441862 1.480736 0.000000 5 H 1.115596 2.151364 3.232020 2.152401 0.000000 6 H 2.152405 3.234902 2.156440 1.115776 2.276839 7 H 3.435101 3.672026 1.117401 2.160665 4.139852 8 H 2.156213 1.116613 3.670755 3.430443 2.492122 9 C 2.887110 2.483060 1.519828 2.461698 3.919270 10 H 3.900103 3.252613 2.168731 3.430693 4.870661 11 H 3.308786 3.237003 2.163534 2.740707 4.396929 12 C 2.463244 1.515664 2.493186 2.884522 3.451167 13 H 3.428879 2.165982 3.262850 3.899629 4.297493 14 H 2.748289 2.163788 3.246396 3.302242 3.763789 15 C 3.203238 2.767412 2.067746 2.888264 3.503291 16 C 4.475269 3.783735 2.804546 4.041373 4.928939 17 C 2.993072 2.142501 2.850047 3.327148 3.163967 18 O 4.951029 3.892133 3.747436 4.892851 5.391673 19 O 5.331113 4.791140 3.259959 4.615612 5.841936 20 C 4.256306 3.063662 3.803140 4.597937 4.553762 21 H 2.759849 2.098127 3.443045 3.465855 2.597093 22 O 4.970879 3.641102 4.869627 5.556372 5.212002 23 H 2.984178 3.063016 1.668006 2.258771 3.243038 6 7 8 9 10 6 H 0.000000 7 H 2.500997 0.000000 8 H 4.138878 4.788080 0.000000 9 C 3.450560 2.166865 3.463520 0.000000 10 H 4.301934 2.487764 4.152627 1.120129 0.000000 11 H 3.752387 2.491962 4.152414 1.120623 1.807358 12 C 3.922295 3.464355 2.175297 1.521619 2.185507 13 H 4.877985 4.160083 2.487734 2.186244 2.315532 14 H 4.393102 4.143118 2.521091 2.174580 2.923448 15 C 3.066910 2.629081 3.615623 2.953949 3.096969 16 C 4.328345 3.022695 4.584612 3.251822 2.849420 17 C 3.648607 3.712469 2.641265 3.322800 3.565991 18 O 5.320342 4.199726 4.413110 3.768561 3.260554 19 O 4.831092 3.053112 5.675720 3.715896 3.116288 20 C 5.046231 4.558003 3.321948 3.831896 3.676751 21 H 3.678386 4.386856 2.255573 3.969182 4.417328 22 O 6.058607 5.689279 3.539873 4.687723 4.517926 23 H 2.179065 2.006101 4.030594 3.008934 3.356824 11 12 13 14 15 11 H 0.000000 12 C 2.173573 0.000000 13 H 2.923686 1.120133 0.000000 14 H 2.281008 1.120611 1.806779 0.000000 15 C 3.965663 3.281103 3.562504 4.334153 0.000000 16 C 4.267953 3.800699 3.742635 4.900708 1.491765 17 C 4.387086 2.993698 3.090156 4.016303 1.359469 18 O 4.848687 3.858962 3.417424 4.953867 2.334810 19 O 4.556840 4.602161 4.574664 5.640403 2.456205 20 C 4.944020 3.418813 2.993009 4.466734 2.298838 21 H 4.939118 3.367391 3.576188 4.216355 2.223376 22 O 5.756341 3.972174 3.313596 4.883016 3.477597 23 H 3.818306 3.606503 4.156870 4.528511 1.084614 16 17 18 19 20 16 C 0.000000 17 C 2.317248 0.000000 18 O 1.398318 2.352610 0.000000 19 O 1.205170 3.494092 2.271804 0.000000 20 C 2.270529 1.502379 1.399176 3.413108 0.000000 21 H 3.374605 1.084815 3.357725 4.531758 2.256290 22 O 3.411115 2.463883 2.268783 4.487954 1.205222 23 H 2.240829 2.225116 3.345851 2.825922 3.368689 21 22 23 21 H 0.000000 22 O 2.848417 0.000000 23 H 2.793999 4.529655 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 -2.483195 -0.791762 -0.746286 2 6 0 -1.326385 -1.331006 -0.013479 3 6 0 -1.311850 1.223547 0.005460 4 6 0 -2.486113 0.696187 -0.726370 5 1 0 -2.523100 -1.172276 -1.794222 6 1 0 -2.539419 1.104297 -1.763462 7 1 0 -1.302953 2.340747 0.024646 8 1 0 -1.295771 -2.446899 -0.039323 9 6 0 -1.296039 0.690193 1.428542 10 1 0 -0.390855 1.076524 1.963405 11 1 0 -2.198179 1.071315 1.973231 12 6 0 -1.306412 -0.831350 1.417319 13 1 0 -0.406492 -1.238884 1.945293 14 1 0 -2.212999 -1.209585 1.956584 15 6 0 0.388044 0.606068 -0.996866 16 6 0 1.486615 1.194268 -0.176790 17 6 0 0.501377 -0.748350 -0.967474 18 8 0 2.262069 0.139889 0.315401 19 8 0 1.749575 2.341040 0.084360 20 6 0 1.722500 -1.063829 -0.151097 21 1 0 0.044212 -1.508368 -1.592131 22 8 0 2.224795 -2.121397 0.134928 23 1 0 -0.397211 1.243073 -1.389279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2463726 0.7812358 0.6126926 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 464.1291123736 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.016154 -0.004425 0.015742 Ang= -2.63 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) = 0.921153660688E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 0.056986075 0.087478182 -0.062231915 2 6 -0.065479778 -0.038522905 0.078765198 3 6 -0.084794310 -0.014291466 0.106846917 4 6 0.093165259 -0.037338770 -0.056310287 5 1 -0.012618155 -0.013881210 0.024583179 6 1 -0.019146016 0.003451595 0.025008582 7 1 0.009550248 -0.000454558 -0.012999601 8 1 0.006386004 0.008445990 -0.013782683 9 6 0.009198958 -0.000403503 -0.021451357 10 1 0.000763662 0.000002186 0.000286649 11 1 -0.001419343 0.001466896 -0.000982913 12 6 0.006671134 0.005777104 -0.021944327 13 1 0.000473381 0.000663673 0.000602779 14 1 -0.000324244 -0.001960944 -0.000924180 15 6 -0.011073962 0.029076076 0.009261633 16 6 -0.015416251 -0.027458382 -0.003362747 17 6 0.006434448 -0.033554268 0.005387652 18 8 0.021866365 0.008404047 -0.000515789 19 8 0.011101698 0.029398449 0.002022124 20 6 -0.032273511 0.001952801 0.004987566 21 1 0.000211783 -0.003902845 -0.016212556 22 8 0.028105216 -0.010493924 -0.000301583 23 1 -0.008368663 0.006145775 -0.046732342 ------------------------------------------------------------------- Cartesian Forces: Max 0.106846917 RMS 0.032252669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052724852 RMS 0.011714953 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 --- -0.11455 -0.00320 0.00125 0.00329 0.00650 Eigenvalues --- 0.00913 0.01205 0.01248 0.01502 0.01549 Eigenvalues --- 0.02191 0.02226 0.02786 0.02997 0.03305 Eigenvalues --- 0.03453 0.03622 0.03667 0.03780 0.03839 Eigenvalues --- 0.03906 0.04306 0.04415 0.04730 0.05418 Eigenvalues --- 0.05943 0.06077 0.06640 0.07118 0.07343 Eigenvalues --- 0.07672 0.08582 0.09531 0.10312 0.12222 Eigenvalues --- 0.12804 0.14165 0.16494 0.16727 0.21189 Eigenvalues --- 0.24457 0.26056 0.28635 0.28983 0.31774 Eigenvalues --- 0.32226 0.32301 0.32494 0.32691 0.33590 Eigenvalues --- 0.34028 0.34567 0.35871 0.37293 0.37958 Eigenvalues --- 0.38447 0.39891 0.41164 0.45140 0.51062 Eigenvalues --- 0.73306 1.28757 1.29697 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61238 -0.48003 -0.22627 0.20349 0.18770 D70 A33 D74 R18 D73 1 0.18459 0.15648 -0.15462 0.12746 0.09206 RFO step: Lambda0=4.259466091D-04 Lambda=-9.50980110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05574972 RMS(Int)= 0.00254099 Iteration 2 RMS(Cart)= 0.00236098 RMS(Int)= 0.00108449 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00108446 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78117 -0.05272 0.00000 -0.07671 -0.07569 2.70549 R2 2.81207 -0.03999 0.00000 -0.04586 -0.04446 2.76762 R3 2.10817 -0.00750 0.00000 -0.00738 -0.00738 2.10079 R4 2.11009 -0.00558 0.00000 -0.00852 -0.00852 2.10157 R5 2.86419 -0.01423 0.00000 -0.01772 -0.01744 2.84675 R6 4.04874 0.00379 0.00000 0.11847 0.11839 4.16713 R7 2.79819 -0.05117 0.00000 -0.06759 -0.06753 2.73066 R8 2.11158 -0.00330 0.00000 -0.00756 -0.00756 2.10402 R9 2.87206 -0.01445 0.00000 -0.01018 -0.01070 2.86136 R10 3.90747 0.03182 0.00000 -0.04639 -0.04689 3.86058 R11 2.10851 -0.00725 0.00000 -0.00695 -0.00695 2.10156 R12 2.11674 0.00059 0.00000 0.00055 0.00055 2.11729 R13 2.11767 0.00022 0.00000 0.00172 0.00172 2.11939 R14 2.87544 -0.00379 0.00000 0.00066 0.00032 2.87577 R15 2.11674 0.00044 0.00000 0.00055 0.00055 2.11730 R16 2.11765 0.00021 0.00000 0.00198 0.00198 2.11963 R17 2.81903 0.00651 0.00000 0.00065 0.00106 2.82009 R18 2.56902 0.03072 0.00000 0.02206 0.02134 2.59037 R19 2.04962 0.00727 0.00000 0.00538 0.00538 2.05501 R20 2.64244 0.01496 0.00000 0.00552 0.00538 2.64782 R21 2.27744 0.02917 0.00000 0.01014 0.01014 2.28758 R22 2.83908 0.00332 0.00000 -0.01104 -0.01123 2.82786 R23 2.05000 0.00763 0.00000 0.00241 0.00241 2.05241 R24 2.64406 0.01329 0.00000 0.01001 0.00954 2.65360 R25 2.27754 0.02782 0.00000 0.01029 0.01029 2.28783 A1 1.94040 0.01581 0.00000 0.02144 0.02189 1.96229 A2 1.95074 0.01050 0.00000 0.04273 0.04104 1.99177 A3 1.93217 0.00141 0.00000 0.01484 0.01260 1.94476 A4 1.95648 0.01216 0.00000 0.04076 0.03958 1.99606 A5 1.93865 0.00517 0.00000 0.03835 0.03584 1.97449 A6 1.92751 -0.01338 0.00000 -0.04627 -0.04615 1.88136 A7 1.92937 0.00018 0.00000 0.01904 0.01681 1.94618 A8 1.81119 -0.00539 0.00000 -0.00531 -0.00458 1.80660 A9 1.89594 0.00004 0.00000 -0.05372 -0.05297 1.84297 A10 1.95076 0.01286 0.00000 0.03144 0.03089 1.98165 A11 1.92414 0.00648 0.00000 0.02607 0.02486 1.94901 A12 1.88180 -0.01516 0.00000 -0.02597 -0.02585 1.85595 A13 1.91209 -0.00059 0.00000 0.00634 0.00557 1.91766 A14 1.87585 -0.00274 0.00000 -0.04545 -0.04540 1.83045 A15 1.91829 -0.00145 0.00000 0.00513 0.00584 1.92413 A16 1.94032 0.01128 0.00000 0.02359 0.02301 1.96334 A17 1.93198 0.00176 0.00000 0.01476 0.01296 1.94494 A18 1.94658 0.01204 0.00000 0.03951 0.03842 1.98500 A19 1.91185 0.00096 0.00000 0.00095 0.00128 1.91312 A20 1.90434 -0.00272 0.00000 -0.00753 -0.00751 1.89683 A21 1.92190 0.00115 0.00000 0.00813 0.00746 1.92936 A22 1.87670 0.00023 0.00000 0.00084 0.00075 1.87746 A23 1.93255 0.00519 0.00000 0.00507 0.00526 1.93781 A24 1.91578 -0.00494 0.00000 -0.00787 -0.00770 1.90808 A25 1.91420 0.00126 0.00000 0.00238 0.00255 1.91675 A26 1.91304 -0.00034 0.00000 0.00274 0.00246 1.91550 A27 1.90959 -0.00122 0.00000 -0.00423 -0.00410 1.90549 A28 1.93356 0.00620 0.00000 0.00575 0.00590 1.93945 A29 1.91715 -0.00623 0.00000 -0.00699 -0.00726 1.90989 A30 1.87584 0.00023 0.00000 0.00018 0.00023 1.87607 A31 1.79383 0.00240 0.00000 -0.05238 -0.05312 1.74071 A32 1.93432 -0.01380 0.00000 -0.01778 -0.01842 1.91590 A33 0.93328 0.02183 0.00000 0.17463 0.17625 1.10953 A34 1.89606 -0.00242 0.00000 -0.00445 -0.00558 1.89047 A35 2.09496 0.00722 0.00000 0.03493 0.03607 2.13102 A36 2.28274 -0.00328 0.00000 -0.01275 -0.02108 2.26166 A37 1.88029 -0.00018 0.00000 0.00293 0.00356 1.88386 A38 2.28498 0.01360 0.00000 0.02031 0.01998 2.30496 A39 2.11791 -0.01343 0.00000 -0.02326 -0.02357 2.09434 A40 1.78181 0.00077 0.00000 0.00794 0.00620 1.78801 A41 1.97613 -0.00475 0.00000 -0.03306 -0.03275 1.94338 A42 1.27276 0.00738 0.00000 -0.01905 -0.01844 1.25432 A43 1.86368 -0.00026 0.00000 0.00077 0.00170 1.86538 A44 2.27892 -0.00268 0.00000 0.00039 -0.00054 2.27838 A45 2.10401 0.00153 0.00000 0.01151 0.01058 2.11459 A46 1.89387 0.00232 0.00000 -0.00277 -0.00306 1.89081 A47 1.89016 0.00058 0.00000 0.00394 0.00367 1.89383 A48 2.28097 0.01245 0.00000 0.02415 0.02427 2.30524 A49 2.11188 -0.01298 0.00000 -0.02797 -0.02786 2.08402 D1 -3.11790 -0.00270 0.00000 0.03188 0.03230 -3.08560 D2 0.99722 -0.01586 0.00000 -0.05220 -0.05342 0.94380 D3 -1.10756 -0.01039 0.00000 0.02101 0.02039 -1.08717 D4 -0.94911 0.01872 0.00000 0.09895 0.10031 -0.84880 D5 -3.11718 0.00557 0.00000 0.01487 0.01459 -3.10259 D6 1.06123 0.01103 0.00000 0.08808 0.08840 1.14963 D7 0.01694 0.00101 0.00000 0.01537 0.01505 0.03198 D8 2.19062 0.02607 0.00000 0.09442 0.09440 2.28502 D9 -2.16233 -0.02520 0.00000 -0.06665 -0.06698 -2.22931 D10 0.01136 -0.00014 0.00000 0.01239 0.01237 0.02373 D11 -0.99497 0.02210 0.00000 0.05196 0.05286 -0.94211 D12 -3.12137 0.01383 0.00000 0.04154 0.04228 -3.07909 D13 1.10898 0.01447 0.00000 0.04220 0.04297 1.15195 D14 3.10484 0.00244 0.00000 -0.04280 -0.04284 3.06200 D15 0.97844 -0.00584 0.00000 -0.05322 -0.05342 0.92502 D16 -1.07439 -0.00519 0.00000 -0.05256 -0.05273 -1.12712 D17 1.12835 0.00875 0.00000 -0.01684 -0.01691 1.11145 D18 -0.99804 0.00047 0.00000 -0.02726 -0.02749 -1.02554 D19 -3.05088 0.00111 0.00000 -0.02660 -0.02680 -3.07768 D20 0.97462 -0.00653 0.00000 -0.06426 -0.06389 0.91072 D21 2.97139 -0.00844 0.00000 -0.07306 -0.07235 2.89904 D22 -1.27779 -0.00375 0.00000 -0.06239 -0.06146 -1.33925 D23 3.07444 -0.00201 0.00000 -0.04246 -0.04286 3.03158 D24 -1.21197 -0.00392 0.00000 -0.05127 -0.05132 -1.26329 D25 0.82204 0.00077 0.00000 -0.04060 -0.04043 0.78161 D26 -1.15551 -0.00452 0.00000 -0.04764 -0.04895 -1.20446 D27 0.84127 -0.00644 0.00000 -0.05645 -0.05741 0.78385 D28 2.87527 -0.00174 0.00000 -0.04578 -0.04652 2.82875 D29 3.13946 0.00156 0.00000 -0.01043 -0.01033 3.12912 D30 0.97403 -0.01791 0.00000 -0.07608 -0.07699 0.89704 D31 -1.01263 0.01418 0.00000 0.03755 0.03844 -0.97419 D32 3.10513 -0.00528 0.00000 -0.02810 -0.02822 3.07691 D33 1.08154 0.00695 0.00000 0.04313 0.04384 1.12538 D34 -1.08389 -0.01252 0.00000 -0.02252 -0.02281 -1.10670 D35 3.11823 -0.01395 0.00000 -0.04401 -0.04407 3.07416 D36 -1.11484 -0.01470 0.00000 -0.04681 -0.04678 -1.16161 D37 0.98890 -0.02179 0.00000 -0.05622 -0.05640 0.93250 D38 -1.01119 0.00616 0.00000 0.01727 0.01722 -0.99397 D39 1.03893 0.00541 0.00000 0.01446 0.01451 1.05344 D40 -3.14052 -0.00168 0.00000 0.00506 0.00489 -3.13562 D41 1.04622 0.00161 0.00000 -0.03126 -0.03121 1.01501 D42 3.09634 0.00086 0.00000 -0.03406 -0.03392 3.06243 D43 -1.08310 -0.00623 0.00000 -0.04346 -0.04354 -1.12664 D44 3.13923 0.01097 0.00000 -0.01425 -0.01480 3.12444 D45 -1.12105 0.00342 0.00000 -0.05508 -0.05484 -1.17588 D46 1.07841 0.00667 0.00000 -0.07151 -0.06787 1.01054 D47 1.03366 0.00566 0.00000 -0.01171 -0.01347 1.02019 D48 3.05657 -0.00189 0.00000 -0.05255 -0.05351 3.00306 D49 -1.02716 0.00135 0.00000 -0.06898 -0.06654 -1.09370 D50 -1.04609 0.00880 0.00000 0.00461 0.00293 -1.04316 D51 0.97682 0.00125 0.00000 -0.03622 -0.03711 0.93971 D52 -3.10691 0.00450 0.00000 -0.05265 -0.05014 3.12613 D53 0.00202 0.00131 0.00000 0.00200 0.00239 0.00441 D54 2.11609 0.00573 0.00000 0.01071 0.01104 2.12713 D55 -2.09734 0.00592 0.00000 0.01009 0.01037 -2.08697 D56 -2.11500 -0.00408 0.00000 -0.00794 -0.00778 -2.12278 D57 -0.00092 0.00034 0.00000 0.00077 0.00086 -0.00006 D58 2.06883 0.00053 0.00000 0.00015 0.00019 2.06903 D59 2.09886 -0.00446 0.00000 -0.00718 -0.00710 2.09176 D60 -2.07025 -0.00004 0.00000 0.00154 0.00154 -2.06871 D61 -0.00050 0.00015 0.00000 0.00092 0.00087 0.00037 D62 2.06804 -0.01518 0.00000 -0.06274 -0.06242 2.00562 D63 -1.06863 -0.01448 0.00000 -0.05817 -0.05842 -1.12706 D64 0.01782 0.00040 0.00000 -0.01447 -0.01463 0.00319 D65 -3.11885 0.00109 0.00000 -0.00990 -0.01064 -3.12948 D66 3.02764 0.01058 0.00000 0.10709 0.10931 3.13695 D67 -0.10903 0.01127 0.00000 0.11165 0.11331 0.00428 D68 0.08733 0.00080 0.00000 0.05466 0.05506 0.14239 D69 -1.99074 0.00589 0.00000 0.08779 0.08825 -1.90250 D70 1.44457 0.01107 0.00000 0.03618 0.03591 1.48047 D71 2.04581 -0.00484 0.00000 -0.01932 -0.01924 2.02657 D72 -0.03227 0.00024 0.00000 0.01381 0.01395 -0.01831 D73 -2.88014 0.00542 0.00000 -0.03780 -0.03839 -2.91853 D74 -0.94496 -0.01758 0.00000 -0.16344 -0.16145 -1.10641 D75 -3.02303 -0.01249 0.00000 -0.13031 -0.12826 3.13189 D76 0.41228 -0.00731 0.00000 -0.18193 -0.18060 0.23167 D77 0.00597 -0.00108 0.00000 0.00834 0.00852 0.01449 D78 -3.13998 -0.00161 0.00000 0.00444 0.00523 -3.13475 D79 -1.91045 0.00065 0.00000 -0.00247 -0.00135 -1.91180 D80 1.21021 0.00312 0.00000 0.00364 0.00428 1.21449 D81 0.03661 -0.00094 0.00000 -0.00887 -0.00893 0.02769 D82 -3.12592 0.00154 0.00000 -0.00276 -0.00330 -3.12921 D83 2.91999 -0.00630 0.00000 0.03449 0.03539 2.95538 D84 -0.24254 -0.00383 0.00000 0.04061 0.04102 -0.20152 D85 -0.02542 0.00111 0.00000 -0.00027 -0.00028 -0.02570 D86 3.13469 -0.00143 0.00000 -0.00637 -0.00576 3.12893 Item Value Threshold Converged? Maximum Force 0.052725 0.000450 NO RMS Force 0.011715 0.000300 NO Maximum Displacement 0.333621 0.001800 NO RMS Displacement 0.056009 0.001200 NO Predicted change in Energy=-4.332512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.557702 0.571069 -0.023858 2 6 0 -2.134723 0.436683 0.058506 3 6 0 -2.872672 2.891134 -0.013097 4 6 0 -3.986731 1.971277 -0.040778 5 1 0 -4.021229 -0.005758 -0.853475 6 1 0 -4.707284 2.165663 -0.865263 7 1 0 -3.178891 3.961303 -0.038160 8 1 0 -1.769832 -0.613032 0.016926 9 6 0 -1.970928 2.641502 1.177380 10 1 0 -1.083993 3.324261 1.127088 11 1 0 -2.535923 2.888859 2.114093 12 6 0 -1.536118 1.183821 1.221609 13 1 0 -0.419579 1.094539 1.194702 14 1 0 -1.888563 0.718237 2.179280 15 6 0 -1.843060 2.599285 -1.753295 16 6 0 -0.765817 3.617902 -1.583002 17 6 0 -1.265345 1.356223 -1.747404 18 8 0 0.456505 2.940476 -1.481596 19 8 0 -0.795276 4.826315 -1.517665 20 6 0 0.209120 1.563077 -1.597431 21 1 0 -1.671677 0.387584 -2.023493 22 8 0 1.136737 0.786521 -1.550467 23 1 0 -2.890087 2.876331 -1.851041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431682 0.000000 3 C 2.419108 2.563986 0.000000 4 C 1.464560 2.407233 1.445001 0.000000 5 H 1.111689 2.141581 3.227600 2.137835 0.000000 6 H 2.138278 3.234315 2.149022 1.112096 2.277253 7 H 3.411362 3.677306 1.113401 2.147747 4.136647 8 H 2.144816 1.112104 3.673736 3.405382 2.489010 9 C 2.871849 2.477889 1.514165 2.448790 3.916133 10 H 3.876077 3.253307 2.164947 3.408865 4.861997 11 H 3.314667 3.224836 2.153681 2.755044 4.403567 12 C 2.452235 1.506437 2.495154 2.866917 3.449182 13 H 3.406864 2.159961 3.271727 3.875520 4.286906 14 H 2.767942 2.153498 3.239825 3.301678 3.777571 15 C 3.169323 2.836289 2.042931 2.814682 3.512883 16 C 4.416870 3.832571 2.726103 3.932444 4.925529 17 C 2.973546 2.205149 2.819091 3.270598 3.201406 18 O 4.883947 3.918590 3.639003 4.770498 5.396752 19 O 5.288627 4.852557 3.213134 4.529661 5.847808 20 C 4.201090 3.082935 3.710969 4.493881 4.572807 21 H 2.754867 2.133434 3.428096 3.434926 2.654063 22 O 4.941124 3.662462 4.782077 5.471081 5.264800 23 H 3.016378 3.188860 1.838086 2.301913 3.252854 6 7 8 9 10 6 H 0.000000 7 H 2.498881 0.000000 8 H 4.138602 4.786755 0.000000 9 C 3.447675 2.163005 3.461081 0.000000 10 H 4.294188 2.480368 4.147904 1.120420 0.000000 11 H 3.756912 2.489124 4.153100 1.121533 1.808826 12 C 3.921141 3.464120 2.175905 1.521791 2.189710 13 H 4.875979 4.165584 2.475103 2.190908 2.327590 14 H 4.394255 4.135150 2.542076 2.170146 2.923320 15 C 3.029919 2.565390 3.668518 2.933768 3.065678 16 C 4.261374 2.885721 4.633424 3.166285 2.744458 17 C 3.644216 3.656448 2.691716 3.271720 3.488375 18 O 5.257843 4.042487 4.453039 3.612751 3.053794 19 O 4.775825 2.935779 5.735087 3.663173 3.055200 20 C 5.007016 4.434121 3.355272 3.689876 3.492408 21 H 3.703778 4.357144 2.274681 3.926230 4.346907 22 O 6.043518 5.566952 3.586588 4.532073 4.305934 23 H 2.186095 2.132395 4.113384 3.173536 3.511676 11 12 13 14 15 11 H 0.000000 12 C 2.168707 0.000000 13 H 2.922974 1.120426 0.000000 14 H 2.266037 1.121659 1.808013 0.000000 15 C 3.939620 3.308747 3.602950 4.359537 0.000000 16 C 4.163327 3.792619 3.768671 4.880921 1.492325 17 C 4.344479 2.986316 3.072423 4.026695 1.370763 18 O 4.678276 3.789947 3.367132 4.882592 2.340562 19 O 4.469145 4.617384 4.628633 5.633737 2.472456 20 C 4.802954 3.337166 2.900137 4.401997 2.304227 21 H 4.911508 3.344108 3.524813 4.221335 2.234726 22 O 5.597968 3.871228 3.170638 4.802928 3.493772 23 H 3.980939 3.760186 4.307521 4.680161 1.087462 16 17 18 19 20 16 C 0.000000 17 C 2.322013 0.000000 18 O 1.401164 2.354840 0.000000 19 O 1.210537 3.509314 2.263768 0.000000 20 C 2.274426 1.496438 1.404224 3.415245 0.000000 21 H 3.383721 1.086091 3.367501 4.552612 2.258475 22 O 3.411376 2.476558 2.259862 4.478134 1.210668 23 H 2.265898 2.227387 3.367533 2.881287 3.375505 21 22 23 21 H 0.000000 22 O 2.875777 0.000000 23 H 2.776350 4.546752 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 -2.498366 -0.645241 -0.741426 2 6 0 -1.432403 -1.309872 -0.054620 3 6 0 -1.224500 1.242394 0.074775 4 6 0 -2.398221 0.813062 -0.650541 5 1 0 -2.638516 -0.977943 -1.792862 6 1 0 -2.507171 1.290950 -1.648795 7 1 0 -1.124382 2.349149 0.143556 8 1 0 -1.445424 -2.417790 -0.150139 9 6 0 -1.169456 0.633491 1.460020 10 1 0 -0.214378 0.931688 1.964248 11 1 0 -2.016569 1.046634 2.067925 12 6 0 -1.296569 -0.881029 1.383085 13 1 0 -0.409350 -1.384717 1.846220 14 1 0 -2.205606 -1.208564 1.952727 15 6 0 0.385548 0.637597 -1.027738 16 6 0 1.489155 1.167774 -0.174510 17 6 0 0.460170 -0.731134 -1.027201 18 8 0 2.213616 0.075881 0.321660 19 8 0 1.810855 2.295048 0.127424 20 6 0 1.640701 -1.101571 -0.185508 21 1 0 -0.033091 -1.465283 -1.657528 22 8 0 2.123354 -2.172131 0.108882 23 1 0 -0.324467 1.292653 -1.527091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427458 0.8027232 0.6270527 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 465.7904549497 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.017349 -0.005851 0.017296 Ang= -2.89 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) = 0.497219181527E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0011 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 0.039537899 0.063661884 -0.055969261 2 6 -0.043856230 -0.035739115 0.068993495 3 6 -0.062370274 0.000507074 0.091450486 4 6 0.064752701 -0.032129545 -0.052301530 5 1 -0.011764885 -0.013357954 0.021613787 6 1 -0.017490678 0.004929579 0.022109631 7 1 0.007973779 0.000658548 -0.012949579 8 1 0.006590581 0.006126037 -0.013265616 9 6 0.009351755 -0.000435169 -0.015854725 10 1 0.000940160 -0.000459758 0.000166125 11 1 -0.000805702 0.001812871 -0.000610285 12 6 0.007292176 0.006255842 -0.016781031 13 1 0.000457110 0.001130086 0.000467377 14 1 0.000133793 -0.002089647 -0.000620060 15 6 -0.014263262 0.016887312 0.010771016 16 6 -0.009814518 -0.017203665 -0.003962516 17 6 0.004959211 -0.021173159 0.004862878 18 8 0.014183112 0.006308809 0.000005966 19 8 0.007814394 0.017269342 0.001528187 20 6 -0.021342236 -0.001125894 0.003068572 21 1 0.001002936 -0.001966300 -0.014003333 22 8 0.017596800 -0.004511664 0.000679606 23 1 -0.000878620 0.004644488 -0.039399188 ------------------------------------------------------------------- Cartesian Forces: Max 0.091450486 RMS 0.025373763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028834572 RMS 0.008332972 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 --- -0.11455 -0.00197 0.00125 0.00347 0.00654 Eigenvalues --- 0.00910 0.01217 0.01250 0.01499 0.01550 Eigenvalues --- 0.02158 0.02213 0.02951 0.02982 0.03315 Eigenvalues --- 0.03442 0.03618 0.03665 0.03779 0.03837 Eigenvalues --- 0.03897 0.04290 0.04416 0.04706 0.05373 Eigenvalues --- 0.05910 0.06024 0.06633 0.07117 0.07341 Eigenvalues --- 0.07682 0.08538 0.09519 0.10240 0.12197 Eigenvalues --- 0.12787 0.14131 0.16446 0.16714 0.21119 Eigenvalues --- 0.24479 0.26283 0.28634 0.28967 0.31770 Eigenvalues --- 0.32226 0.32300 0.32488 0.32691 0.33588 Eigenvalues --- 0.34029 0.34624 0.35873 0.37289 0.38026 Eigenvalues --- 0.38456 0.39883 0.41161 0.45400 0.51122 Eigenvalues --- 0.73305 1.28757 1.29693 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 D70 1 0.60950 0.48076 0.22634 -0.20504 -0.18661 R7 A33 D74 R18 D73 1 -0.18655 -0.16139 0.15394 -0.12852 -0.09096 RFO step: Lambda0=6.601242393D-05 Lambda=-6.82584752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06140454 RMS(Int)= 0.00308129 Iteration 2 RMS(Cart)= 0.00280899 RMS(Int)= 0.00146386 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00146379 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00146379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70549 -0.02839 0.00000 -0.03513 -0.03374 2.67175 R2 2.76762 -0.02321 0.00000 -0.03403 -0.03256 2.73505 R3 2.10079 -0.00429 0.00000 -0.00728 -0.00728 2.09351 R4 2.10157 -0.00312 0.00000 -0.00866 -0.00866 2.09291 R5 2.84675 -0.00750 0.00000 -0.01619 -0.01599 2.83077 R6 4.16713 0.00366 0.00000 0.14419 0.14450 4.31163 R7 2.73066 -0.02883 0.00000 -0.03523 -0.03543 2.69523 R8 2.10402 -0.00127 0.00000 -0.00635 -0.00635 2.09768 R9 2.86136 -0.00782 0.00000 -0.00996 -0.01034 2.85102 R10 3.86058 0.02604 0.00000 -0.02749 -0.02844 3.83214 R11 2.10156 -0.00420 0.00000 -0.00707 -0.00707 2.09449 R12 2.11729 0.00046 0.00000 0.00099 0.00099 2.11827 R13 2.11939 0.00030 0.00000 0.00190 0.00190 2.12129 R14 2.87577 -0.00100 0.00000 0.00285 0.00260 2.87837 R15 2.11730 0.00035 0.00000 0.00079 0.00079 2.11808 R16 2.11963 0.00030 0.00000 0.00262 0.00262 2.12225 R17 2.82009 0.00414 0.00000 0.00016 0.00050 2.82059 R18 2.59037 0.02120 0.00000 0.01491 0.01382 2.60418 R19 2.05501 0.00557 0.00000 0.00825 0.00825 2.06326 R20 2.64782 0.00907 0.00000 0.00349 0.00333 2.65115 R21 2.28758 0.01713 0.00000 0.00746 0.00746 2.29505 R22 2.82786 0.00161 0.00000 -0.01079 -0.01093 2.81693 R23 2.05241 0.00494 0.00000 0.00090 0.00090 2.05332 R24 2.65360 0.00851 0.00000 0.01017 0.00978 2.66338 R25 2.28783 0.01640 0.00000 0.00765 0.00765 2.29548 A1 1.96229 0.01066 0.00000 0.02483 0.02517 1.98746 A2 1.99177 0.00829 0.00000 0.03756 0.03483 2.02660 A3 1.94476 0.00153 0.00000 0.02536 0.02244 1.96720 A4 1.99606 0.00882 0.00000 0.03776 0.03600 2.03206 A5 1.97449 0.00510 0.00000 0.03434 0.03099 2.00547 A6 1.88136 -0.01088 0.00000 -0.04835 -0.04814 1.83322 A7 1.94618 0.00037 0.00000 0.02680 0.02445 1.97063 A8 1.80660 -0.00368 0.00000 -0.00591 -0.00504 1.80156 A9 1.84297 -0.00226 0.00000 -0.06238 -0.06151 1.78146 A10 1.98165 0.00934 0.00000 0.03092 0.02984 2.01149 A11 1.94901 0.00656 0.00000 0.03018 0.02866 1.97767 A12 1.85595 -0.01211 0.00000 -0.03926 -0.03891 1.81704 A13 1.91766 0.00010 0.00000 0.01369 0.01256 1.93023 A14 1.83045 -0.00197 0.00000 -0.03740 -0.03689 1.79356 A15 1.92413 -0.00326 0.00000 -0.00528 -0.00485 1.91928 A16 1.96334 0.00777 0.00000 0.02242 0.02110 1.98443 A17 1.94494 0.00188 0.00000 0.02613 0.02380 1.96875 A18 1.98500 0.00954 0.00000 0.03840 0.03682 2.02182 A19 1.91312 0.00083 0.00000 0.00101 0.00144 1.91457 A20 1.89683 -0.00225 0.00000 -0.00946 -0.00954 1.88729 A21 1.92936 0.00124 0.00000 0.01366 0.01301 1.94237 A22 1.87746 0.00015 0.00000 0.00015 0.00005 1.87750 A23 1.93781 0.00331 0.00000 -0.00009 -0.00012 1.93769 A24 1.90808 -0.00345 0.00000 -0.00594 -0.00556 1.90252 A25 1.91675 0.00156 0.00000 0.01038 0.01033 1.92708 A26 1.91550 -0.00019 0.00000 0.00260 0.00226 1.91777 A27 1.90549 -0.00128 0.00000 -0.00743 -0.00710 1.89840 A28 1.93945 0.00403 0.00000 0.00225 0.00244 1.94189 A29 1.90989 -0.00445 0.00000 -0.00804 -0.00824 1.90165 A30 1.87607 0.00020 0.00000 -0.00029 -0.00028 1.87579 A31 1.74071 0.00027 0.00000 -0.05275 -0.05269 1.68802 A32 1.91590 -0.00950 0.00000 -0.00185 -0.00284 1.91307 A33 1.10953 0.01761 0.00000 0.17585 0.17884 1.28837 A34 1.89047 -0.00204 0.00000 -0.00232 -0.00330 1.88718 A35 2.13102 0.00419 0.00000 0.04148 0.04067 2.17169 A36 2.26166 -0.00207 0.00000 -0.03797 -0.04733 2.21433 A37 1.88386 0.00030 0.00000 0.00136 0.00184 1.88570 A38 2.30496 0.00929 0.00000 0.01840 0.01815 2.32311 A39 2.09434 -0.00959 0.00000 -0.01978 -0.02001 2.07433 A40 1.78801 0.00186 0.00000 -0.00463 -0.00682 1.78119 A41 1.94338 -0.00519 0.00000 -0.01355 -0.01312 1.93027 A42 1.25432 0.00607 0.00000 -0.02654 -0.02599 1.22833 A43 1.86538 -0.00034 0.00000 0.00105 0.00181 1.86719 A44 2.27838 -0.00165 0.00000 0.00368 0.00257 2.28095 A45 2.11459 0.00103 0.00000 0.00671 0.00596 2.12055 A46 1.89081 0.00147 0.00000 -0.00226 -0.00264 1.88818 A47 1.89383 0.00063 0.00000 0.00259 0.00232 1.89614 A48 2.30524 0.00861 0.00000 0.02322 0.02333 2.32857 A49 2.08402 -0.00921 0.00000 -0.02567 -0.02556 2.05846 D1 -3.08560 -0.00107 0.00000 0.03706 0.03740 -3.04820 D2 0.94380 -0.01445 0.00000 -0.06800 -0.06914 0.87466 D3 -1.08717 -0.00767 0.00000 0.01975 0.01908 -1.06809 D4 -0.84880 0.01788 0.00000 0.12777 0.12903 -0.71978 D5 -3.10259 0.00450 0.00000 0.02271 0.02249 -3.08010 D6 1.14963 0.01128 0.00000 0.11046 0.11071 1.26034 D7 0.03198 0.00052 0.00000 0.01410 0.01361 0.04560 D8 2.28502 0.02176 0.00000 0.10792 0.10805 2.39307 D9 -2.22931 -0.02127 0.00000 -0.08049 -0.08125 -2.31055 D10 0.02373 -0.00003 0.00000 0.01333 0.01319 0.03692 D11 -0.94211 0.01799 0.00000 0.06172 0.06262 -0.87949 D12 -3.07909 0.01207 0.00000 0.05042 0.05119 -3.02790 D13 1.15195 0.01269 0.00000 0.05362 0.05439 1.20634 D14 3.06200 0.00079 0.00000 -0.04571 -0.04586 3.01614 D15 0.92502 -0.00514 0.00000 -0.05701 -0.05730 0.86772 D16 -1.12712 -0.00452 0.00000 -0.05381 -0.05410 -1.18122 D17 1.11145 0.00612 0.00000 -0.01766 -0.01759 1.09386 D18 -1.02554 0.00020 0.00000 -0.02896 -0.02902 -1.05455 D19 -3.07768 0.00082 0.00000 -0.02576 -0.02582 -3.10350 D20 0.91072 -0.00414 0.00000 -0.07796 -0.07695 0.83377 D21 2.89904 -0.00571 0.00000 -0.08481 -0.08371 2.81532 D22 -1.33925 -0.00207 0.00000 -0.08244 -0.08141 -1.42066 D23 3.03158 -0.00110 0.00000 -0.06062 -0.06071 2.97087 D24 -1.26329 -0.00266 0.00000 -0.06747 -0.06747 -1.33076 D25 0.78161 0.00097 0.00000 -0.06511 -0.06517 0.71644 D26 -1.20446 -0.00323 0.00000 -0.05910 -0.06003 -1.26449 D27 0.78385 -0.00480 0.00000 -0.06595 -0.06679 0.71707 D28 2.82875 -0.00116 0.00000 -0.06358 -0.06448 2.76427 D29 3.12912 0.00046 0.00000 -0.01379 -0.01381 3.11531 D30 0.89704 -0.01726 0.00000 -0.10322 -0.10417 0.79287 D31 -0.97419 0.01327 0.00000 0.05340 0.05443 -0.91976 D32 3.07691 -0.00446 0.00000 -0.03603 -0.03593 3.04098 D33 1.12538 0.00540 0.00000 0.03943 0.03969 1.16507 D34 -1.10670 -0.01233 0.00000 -0.05000 -0.05067 -1.15737 D35 3.07416 -0.01189 0.00000 -0.05928 -0.05949 3.01467 D36 -1.16161 -0.01254 0.00000 -0.06398 -0.06409 -1.22571 D37 0.93250 -0.01743 0.00000 -0.06892 -0.06910 0.86340 D38 -0.99397 0.00537 0.00000 0.01445 0.01456 -0.97941 D39 1.05344 0.00472 0.00000 0.00975 0.00996 1.06340 D40 -3.13562 -0.00017 0.00000 0.00481 0.00495 -3.13067 D41 1.01501 0.00118 0.00000 -0.02592 -0.02558 0.98943 D42 3.06243 0.00053 0.00000 -0.03062 -0.03019 3.03224 D43 -1.12664 -0.00436 0.00000 -0.03556 -0.03519 -1.16183 D44 3.12444 0.00774 0.00000 -0.04344 -0.04358 3.08085 D45 -1.17588 0.00231 0.00000 -0.07132 -0.07176 -1.24765 D46 1.01054 0.00492 0.00000 -0.09758 -0.09318 0.91736 D47 1.02019 0.00383 0.00000 -0.04142 -0.04290 0.97730 D48 3.00306 -0.00160 0.00000 -0.06930 -0.07108 2.93198 D49 -1.09370 0.00101 0.00000 -0.09557 -0.09249 -1.18619 D50 -1.04316 0.00644 0.00000 -0.03391 -0.03512 -1.07828 D51 0.93971 0.00102 0.00000 -0.06179 -0.06331 0.87640 D52 3.12613 0.00363 0.00000 -0.08805 -0.08472 3.04142 D53 0.00441 0.00099 0.00000 0.00831 0.00883 0.01325 D54 2.12713 0.00446 0.00000 0.02008 0.02042 2.14755 D55 -2.08697 0.00436 0.00000 0.01602 0.01636 -2.07062 D56 -2.12278 -0.00316 0.00000 -0.00228 -0.00196 -2.12474 D57 -0.00006 0.00031 0.00000 0.00949 0.00962 0.00957 D58 2.06903 0.00021 0.00000 0.00544 0.00556 2.07458 D59 2.09176 -0.00319 0.00000 0.00132 0.00153 2.09328 D60 -2.06871 0.00029 0.00000 0.01309 0.01311 -2.05560 D61 0.00037 0.00019 0.00000 0.00903 0.00905 0.00942 D62 2.00562 -0.01125 0.00000 -0.05108 -0.05145 1.95417 D63 -1.12706 -0.01089 0.00000 -0.04719 -0.04866 -1.17572 D64 0.00319 -0.00016 0.00000 -0.02485 -0.02496 -0.02177 D65 -3.12948 0.00020 0.00000 -0.02095 -0.02218 3.13153 D66 3.13695 0.00935 0.00000 0.12065 0.12552 -3.02071 D67 0.00428 0.00971 0.00000 0.12454 0.12831 0.13259 D68 0.14239 0.00050 0.00000 0.07222 0.07245 0.21484 D69 -1.90250 0.00560 0.00000 0.08907 0.08947 -1.81303 D70 1.48047 0.00999 0.00000 0.03355 0.03257 1.51304 D71 2.02657 -0.00459 0.00000 0.00905 0.00894 2.03551 D72 -0.01831 0.00052 0.00000 0.02591 0.02595 0.00764 D73 -2.91853 0.00490 0.00000 -0.02961 -0.03095 -2.94948 D74 -1.10641 -0.01507 0.00000 -0.15136 -0.14679 -1.25319 D75 3.13189 -0.00997 0.00000 -0.13451 -0.12977 3.00212 D76 0.23167 -0.00558 0.00000 -0.19003 -0.18667 0.04500 D77 0.01449 -0.00035 0.00000 0.01234 0.01261 0.02710 D78 -3.13475 -0.00055 0.00000 0.00922 0.01050 -3.12425 D79 -1.91180 -0.00028 0.00000 -0.00756 -0.00559 -1.91738 D80 1.21449 0.00182 0.00000 0.00369 0.00477 1.21926 D81 0.02769 -0.00075 0.00000 -0.01889 -0.01879 0.00889 D82 -3.12921 0.00135 0.00000 -0.00765 -0.00844 -3.13765 D83 2.95538 -0.00506 0.00000 0.02990 0.03125 2.98663 D84 -0.20152 -0.00296 0.00000 0.04115 0.04161 -0.15991 D85 -0.02570 0.00060 0.00000 0.00321 0.00305 -0.02265 D86 3.12893 -0.00136 0.00000 -0.00683 -0.00592 3.12301 Item Value Threshold Converged? Maximum Force 0.028835 0.000450 NO RMS Force 0.008333 0.000300 NO Maximum Displacement 0.323934 0.001800 NO RMS Displacement 0.061602 0.001200 NO Predicted change in Energy=-3.367005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573098 0.598997 -0.040570 2 6 0 -2.181915 0.385885 0.093993 3 6 0 -2.843670 2.891438 -0.008615 4 6 0 -3.952036 1.995617 -0.065410 5 1 0 -4.084376 0.003106 -0.822113 6 1 0 -4.715434 2.219880 -0.837019 7 1 0 -3.103618 3.969723 -0.052461 8 1 0 -1.835150 -0.663737 0.025801 9 6 0 -1.912414 2.616597 1.146105 10 1 0 -1.000824 3.262988 1.058391 11 1 0 -2.439575 2.901125 2.095442 12 6 0 -1.532990 1.142911 1.211913 13 1 0 -0.421221 1.007144 1.169216 14 1 0 -1.887294 0.718270 2.189350 15 6 0 -1.875683 2.592160 -1.765242 16 6 0 -0.834211 3.643743 -1.572015 17 6 0 -1.252658 1.363104 -1.746469 18 8 0 0.404217 3.004449 -1.411380 19 8 0 -0.878305 4.856467 -1.523700 20 6 0 0.200434 1.614846 -1.529205 21 1 0 -1.625178 0.376020 -2.006325 22 8 0 1.169180 0.887739 -1.437668 23 1 0 -2.917251 2.794802 -2.022460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413830 0.000000 3 C 2.405904 2.593500 0.000000 4 C 1.447328 2.397911 1.426253 0.000000 5 H 1.107836 2.145957 3.247090 2.135466 0.000000 6 H 2.136942 3.263286 2.154238 1.108355 2.304895 7 H 3.403285 3.703361 1.110042 2.148739 4.157921 8 H 2.149271 1.107521 3.695615 3.400249 2.494526 9 C 2.869979 2.481057 1.508692 2.452232 3.927039 10 H 3.862791 3.256188 2.161627 3.402765 4.865329 11 H 3.338744 3.224689 2.142531 2.788684 4.428997 12 C 2.454913 1.497978 2.502982 2.865387 3.456298 13 H 3.400661 2.154555 3.287265 3.868854 4.288612 14 H 2.797982 2.141915 3.235485 3.313415 3.795727 15 C 3.135030 2.901411 2.027882 2.748915 3.531433 16 C 4.372334 3.899426 2.654827 3.834972 4.937628 17 C 2.979664 2.281618 2.808427 3.242326 3.274547 18 O 4.846066 3.976318 3.539673 4.669723 5.431645 19 O 5.252393 4.929750 3.165356 4.445098 5.858859 20 C 4.181809 3.133800 3.634343 4.419354 4.632201 21 H 2.776383 2.172876 3.435534 3.435770 2.754828 22 O 4.952217 3.718559 4.707437 5.416395 5.362960 23 H 3.029782 3.289829 2.017504 2.353619 3.255239 6 7 8 9 10 6 H 0.000000 7 H 2.505082 0.000000 8 H 4.166022 4.804591 0.000000 9 C 3.456455 2.164827 3.467224 0.000000 10 H 4.298718 2.480969 4.145059 1.120942 0.000000 11 H 3.773984 2.489245 4.166172 1.122540 1.810090 12 C 3.935217 3.472230 2.182233 1.523169 2.191231 13 H 4.892440 4.179070 2.469501 2.194204 2.331749 14 H 4.405918 4.132446 2.567802 2.166250 2.922411 15 C 3.010710 2.517761 3.716227 2.911681 3.031219 16 C 4.198987 2.750548 4.702051 3.099310 2.663037 17 C 3.681301 3.618035 2.754692 3.220793 3.397089 18 O 5.211167 3.883725 4.531649 3.472454 2.853200 19 O 4.706026 2.811205 5.812845 3.635142 3.036672 20 C 5.001094 4.317751 3.428351 3.553155 3.294699 21 H 3.783752 4.349491 2.292317 3.878209 4.256393 22 O 6.063337 5.447405 3.684402 4.377334 4.071981 23 H 2.229185 2.301318 4.162669 3.328852 3.658350 11 12 13 14 15 11 H 0.000000 12 C 2.166526 0.000000 13 H 2.918701 1.120842 0.000000 14 H 2.253595 1.123047 1.809279 0.000000 15 C 3.913862 3.328845 3.638513 4.376116 0.000000 16 C 4.071721 3.806928 3.825776 4.880086 1.492591 17 C 4.305178 2.979781 3.052739 4.038471 1.378075 18 O 4.516152 3.754965 3.366014 4.841786 2.343745 19 O 4.399899 4.658614 4.719959 5.650617 2.485999 20 C 4.665000 3.277378 2.835001 4.357764 2.306754 21 H 4.885068 3.309634 3.454256 4.217763 2.243246 22 O 5.436883 3.793035 3.056056 4.746157 3.504789 23 H 4.146877 3.886655 4.428621 4.807508 1.091828 16 17 18 19 20 16 C 0.000000 17 C 2.325262 0.000000 18 O 1.402926 2.356168 0.000000 19 O 1.214487 3.520419 2.255537 0.000000 20 C 2.277881 1.490655 1.409399 3.416403 0.000000 21 H 3.390025 1.086569 3.373580 4.567839 2.257253 22 O 3.409865 2.487293 2.250849 4.466587 1.214715 23 H 2.294048 2.212872 3.383713 2.942197 3.369800 21 22 23 21 H 0.000000 22 O 2.897182 0.000000 23 H 2.742303 4.547284 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 -2.524411 -0.475025 -0.746662 2 6 0 -1.556445 -1.282667 -0.106606 3 6 0 -1.133618 1.261175 0.169677 4 6 0 -2.312419 0.945575 -0.568579 5 1 0 -2.768206 -0.743197 -1.793538 6 1 0 -2.467197 1.523252 -1.501737 7 1 0 -0.931984 2.345044 0.299155 8 1 0 -1.624279 -2.372690 -0.290593 9 6 0 -1.048591 0.543660 1.494100 10 1 0 -0.046501 0.729468 1.960793 11 1 0 -1.826359 0.977832 2.177230 12 6 0 -1.307742 -0.948555 1.332301 13 1 0 -0.449039 -1.554766 1.721432 14 1 0 -2.216254 -1.228014 1.930417 15 6 0 0.381301 0.664956 -1.039393 16 6 0 1.496708 1.142158 -0.169925 17 6 0 0.427212 -0.711793 -1.078710 18 8 0 2.176938 0.017501 0.320619 19 8 0 1.874259 2.247137 0.163923 20 6 0 1.571696 -1.133893 -0.221949 21 1 0 -0.099122 -1.420319 -1.712425 22 8 0 2.038673 -2.215515 0.073956 23 1 0 -0.252166 1.316860 -1.644231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2398152 0.8167075 0.6360285 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 466.7297884783 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.021272 -0.005996 0.017859 Ang= -3.26 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) = 0.167884214786E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0004 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 0.034941137 0.043320692 -0.047453827 2 6 -0.037191937 -0.027325949 0.056230217 3 6 -0.048192692 0.005518911 0.074519818 4 6 0.047427753 -0.024333823 -0.045366043 5 1 -0.010366141 -0.011415213 0.018589728 6 1 -0.014448452 0.005410399 0.019040588 7 1 0.005904899 0.001171452 -0.011709157 8 1 0.005967830 0.004306422 -0.011781025 9 6 0.007914657 -0.001291999 -0.011709293 10 1 0.000903502 -0.000703771 0.000008816 11 1 -0.000131555 0.001792026 -0.000289298 12 6 0.006373874 0.006106014 -0.012546101 13 1 0.000437326 0.001458918 0.000261086 14 1 0.000582151 -0.002078039 -0.000378571 15 6 -0.016069727 0.007126785 0.005409706 16 6 -0.004727706 -0.009692460 -0.004067150 17 6 0.004626533 -0.013757430 0.006933236 18 8 0.008188793 0.004252277 -0.000140474 19 8 0.004730769 0.009092197 0.000891771 20 6 -0.012104439 -0.002200603 0.002056347 21 1 0.001173368 -0.000658647 -0.011790349 22 8 0.009621324 -0.001235033 0.000926165 23 1 0.004438733 0.005136874 -0.027636190 ------------------------------------------------------------------- Cartesian Forces: Max 0.074519818 RMS 0.019988352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020599958 RMS 0.006106145 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 --- -0.11410 0.00123 0.00253 0.00435 0.00753 Eigenvalues --- 0.00924 0.01219 0.01295 0.01486 0.01544 Eigenvalues --- 0.02135 0.02194 0.02961 0.03029 0.03313 Eigenvalues --- 0.03419 0.03612 0.03665 0.03779 0.03825 Eigenvalues --- 0.03885 0.04257 0.04402 0.04672 0.05281 Eigenvalues --- 0.05857 0.05971 0.06615 0.07111 0.07335 Eigenvalues --- 0.07475 0.08464 0.09487 0.10161 0.12131 Eigenvalues --- 0.12759 0.14076 0.16356 0.16712 0.21064 Eigenvalues --- 0.24450 0.26227 0.28584 0.28939 0.31768 Eigenvalues --- 0.32225 0.32299 0.32477 0.32689 0.33587 Eigenvalues --- 0.34025 0.34604 0.35863 0.37280 0.38001 Eigenvalues --- 0.38440 0.39863 0.41154 0.45310 0.51104 Eigenvalues --- 0.73292 1.28756 1.29691 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 D70 1 0.61498 0.47776 0.22628 -0.20627 -0.18870 R7 A33 D74 R18 D73 1 -0.18399 -0.15873 0.14311 -0.12996 -0.09271 RFO step: Lambda0=1.272668759D-04 Lambda=-4.99652423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.04463890 RMS(Int)= 0.00268748 Iteration 2 RMS(Cart)= 0.00270637 RMS(Int)= 0.00152198 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00152196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67175 -0.02025 0.00000 -0.06795 -0.06708 2.60468 R2 2.73505 -0.01234 0.00000 -0.05146 -0.04888 2.68617 R3 2.09351 -0.00219 0.00000 -0.00902 -0.00902 2.08448 R4 2.09291 -0.00149 0.00000 -0.00573 -0.00573 2.08719 R5 2.83077 -0.00361 0.00000 -0.01380 -0.01420 2.81657 R6 4.31163 0.00261 0.00000 0.01561 0.01478 4.32641 R7 2.69523 -0.01907 0.00000 -0.07949 -0.07812 2.61711 R8 2.09768 0.00022 0.00000 -0.00579 -0.00579 2.09188 R9 2.85102 -0.00425 0.00000 -0.01729 -0.01759 2.83343 R10 3.83214 0.02060 0.00000 0.11469 0.11455 3.94669 R11 2.09449 -0.00221 0.00000 -0.00901 -0.00901 2.08547 R12 2.11827 0.00033 0.00000 0.00148 0.00148 2.11975 R13 2.12129 0.00027 0.00000 0.00293 0.00293 2.12423 R14 2.87837 -0.00087 0.00000 -0.00212 -0.00305 2.87532 R15 2.11808 0.00025 0.00000 0.00092 0.00092 2.11900 R16 2.12225 0.00027 0.00000 0.00309 0.00309 2.12534 R17 2.82059 0.00265 0.00000 0.00059 0.00087 2.82146 R18 2.60418 0.01432 0.00000 0.02284 0.02149 2.62567 R19 2.06326 0.00323 0.00000 0.00554 0.00554 2.06880 R20 2.65115 0.00515 0.00000 0.00471 0.00474 2.65589 R21 2.29505 0.00894 0.00000 0.00711 0.00711 2.30216 R22 2.81693 0.00080 0.00000 -0.00662 -0.00682 2.81011 R23 2.05332 0.00302 0.00000 0.00508 0.00508 2.05840 R24 2.66338 0.00507 0.00000 0.00514 0.00485 2.66823 R25 2.29548 0.00848 0.00000 0.00707 0.00707 2.30255 A1 1.98746 0.00743 0.00000 0.03653 0.03499 2.02245 A2 2.02660 0.00542 0.00000 0.05125 0.04501 2.07161 A3 1.96720 0.00135 0.00000 0.04094 0.03424 2.00144 A4 2.03206 0.00584 0.00000 0.04146 0.03864 2.07070 A5 2.00547 0.00401 0.00000 0.04394 0.03923 2.04470 A6 1.83322 -0.00805 0.00000 -0.06826 -0.06672 1.76650 A7 1.97063 0.00021 0.00000 0.01694 0.01379 1.98441 A8 1.80156 -0.00288 0.00000 -0.02360 -0.02349 1.77808 A9 1.78146 -0.00248 0.00000 -0.04474 -0.04289 1.73857 A10 2.01149 0.00679 0.00000 0.05144 0.04814 2.05963 A11 1.97767 0.00512 0.00000 0.04987 0.04499 2.02266 A12 1.81704 -0.00954 0.00000 -0.07134 -0.06958 1.74746 A13 1.93023 0.00013 0.00000 0.02136 0.01772 1.94795 A14 1.79356 -0.00129 0.00000 -0.02718 -0.02680 1.76676 A15 1.91928 -0.00314 0.00000 -0.04547 -0.04352 1.87576 A16 1.98443 0.00506 0.00000 0.03613 0.03495 2.01938 A17 1.96875 0.00184 0.00000 0.04352 0.03623 2.00498 A18 2.02182 0.00659 0.00000 0.05364 0.04694 2.06876 A19 1.91457 0.00068 0.00000 0.00233 0.00250 1.91706 A20 1.88729 -0.00149 0.00000 -0.00877 -0.00819 1.87910 A21 1.94237 0.00089 0.00000 0.01439 0.01305 1.95542 A22 1.87750 0.00001 0.00000 -0.00206 -0.00226 1.87524 A23 1.93769 0.00217 0.00000 0.00032 0.00120 1.93890 A24 1.90252 -0.00241 0.00000 -0.00712 -0.00730 1.89523 A25 1.92708 0.00142 0.00000 0.01587 0.01444 1.94152 A26 1.91777 -0.00001 0.00000 0.00355 0.00405 1.92181 A27 1.89840 -0.00112 0.00000 -0.01274 -0.01245 1.88594 A28 1.94189 0.00251 0.00000 0.00092 0.00154 1.94343 A29 1.90165 -0.00306 0.00000 -0.00753 -0.00740 1.89425 A30 1.87579 0.00010 0.00000 -0.00108 -0.00129 1.87450 A31 1.68802 0.00010 0.00000 -0.01593 -0.01574 1.67227 A32 1.91307 -0.00672 0.00000 -0.03285 -0.03373 1.87933 A33 1.28837 0.01262 0.00000 0.10572 0.10590 1.39427 A34 1.88718 -0.00172 0.00000 -0.00780 -0.00853 1.87865 A35 2.17169 0.00140 0.00000 -0.01135 -0.01298 2.15871 A36 2.21433 -0.00073 0.00000 0.00860 0.00819 2.22251 A37 1.88570 0.00040 0.00000 0.00645 0.00680 1.89250 A38 2.32311 0.00563 0.00000 0.02011 0.01994 2.34305 A39 2.07433 -0.00604 0.00000 -0.02659 -0.02677 2.04756 A40 1.78119 0.00182 0.00000 0.03308 0.03248 1.81367 A41 1.93027 -0.00413 0.00000 -0.05423 -0.05414 1.87613 A42 1.22833 0.00453 0.00000 0.04506 0.04610 1.27444 A43 1.86719 -0.00024 0.00000 0.00051 0.00146 1.86865 A44 2.28095 -0.00104 0.00000 -0.00742 -0.00977 2.27119 A45 2.12055 0.00070 0.00000 0.00027 0.00087 2.12142 A46 1.88818 0.00117 0.00000 -0.00406 -0.00431 1.88387 A47 1.89614 0.00040 0.00000 0.00471 0.00430 1.90045 A48 2.32857 0.00529 0.00000 0.02078 0.02092 2.34950 A49 2.05846 -0.00568 0.00000 -0.02542 -0.02527 2.03319 D1 -3.04820 -0.00021 0.00000 0.02974 0.02967 -3.01852 D2 0.87466 -0.01203 0.00000 -0.09723 -0.09951 0.77515 D3 -1.06809 -0.00608 0.00000 -0.02307 -0.02491 -1.09300 D4 -0.71978 0.01582 0.00000 0.18799 0.19015 -0.52962 D5 -3.08010 0.00401 0.00000 0.06102 0.06097 -3.01913 D6 1.26034 0.00996 0.00000 0.13518 0.13557 1.39590 D7 0.04560 0.00021 0.00000 -0.00414 -0.00419 0.04141 D8 2.39307 0.01712 0.00000 0.15769 0.15901 2.55208 D9 -2.31055 -0.01705 0.00000 -0.16183 -0.16319 -2.47374 D10 0.03692 -0.00013 0.00000 -0.00001 0.00001 0.03693 D11 -0.87949 0.01391 0.00000 0.10810 0.10898 -0.77051 D12 -3.02790 0.00979 0.00000 0.09382 0.09426 -2.93365 D13 1.20634 0.01032 0.00000 0.10052 0.10076 1.30710 D14 3.01614 0.00007 0.00000 -0.02477 -0.02432 2.99182 D15 0.86772 -0.00404 0.00000 -0.03905 -0.03905 0.82868 D16 -1.18122 -0.00351 0.00000 -0.03235 -0.03254 -1.21376 D17 1.09386 0.00462 0.00000 0.01956 0.02007 1.11393 D18 -1.05455 0.00050 0.00000 0.00528 0.00534 -1.04921 D19 -3.10350 0.00104 0.00000 0.01199 0.01184 -3.09166 D20 0.83377 -0.00235 0.00000 -0.00965 -0.00922 0.82455 D21 2.81532 -0.00336 0.00000 -0.01394 -0.01380 2.80152 D22 -1.42066 -0.00066 0.00000 0.00836 0.00744 -1.41322 D23 2.97087 -0.00072 0.00000 -0.00455 -0.00384 2.96704 D24 -1.33076 -0.00173 0.00000 -0.00884 -0.00842 -1.33918 D25 0.71644 0.00097 0.00000 0.01346 0.01282 0.72926 D26 -1.26449 -0.00247 0.00000 -0.01143 -0.01166 -1.27614 D27 0.71707 -0.00347 0.00000 -0.01572 -0.01624 0.70083 D28 2.76427 -0.00078 0.00000 0.00658 0.00500 2.76927 D29 3.11531 -0.00008 0.00000 -0.02678 -0.02723 3.08808 D30 0.79287 -0.01528 0.00000 -0.18871 -0.19141 0.60145 D31 -0.91976 0.01131 0.00000 0.09953 0.10189 -0.81787 D32 3.04098 -0.00388 0.00000 -0.06239 -0.06230 2.97868 D33 1.16507 0.00415 0.00000 0.02553 0.02756 1.19263 D34 -1.15737 -0.01104 0.00000 -0.13639 -0.13663 -1.29400 D35 3.01467 -0.00986 0.00000 -0.09105 -0.09169 2.92297 D36 -1.22571 -0.01032 0.00000 -0.09722 -0.09767 -1.32338 D37 0.86340 -0.01369 0.00000 -0.10293 -0.10411 0.75930 D38 -0.97941 0.00423 0.00000 0.04374 0.04367 -0.93574 D39 1.06340 0.00377 0.00000 0.03757 0.03770 1.10110 D40 -3.13067 0.00039 0.00000 0.03186 0.03126 -3.09941 D41 0.98943 0.00099 0.00000 -0.00263 -0.00293 0.98650 D42 3.03224 0.00052 0.00000 -0.00880 -0.00891 3.02333 D43 -1.16183 -0.00285 0.00000 -0.01451 -0.01534 -1.17717 D44 3.08085 0.00559 0.00000 0.03548 0.03517 3.11602 D45 -1.24765 0.00193 0.00000 0.01115 0.01113 -1.23652 D46 0.91736 0.00484 0.00000 0.04866 0.04774 0.96510 D47 0.97730 0.00253 0.00000 0.01927 0.01901 0.99630 D48 2.93198 -0.00114 0.00000 -0.00505 -0.00503 2.92695 D49 -1.18619 0.00177 0.00000 0.03245 0.03158 -1.15462 D50 -1.07828 0.00447 0.00000 0.02936 0.03017 -1.04811 D51 0.87640 0.00080 0.00000 0.00503 0.00613 0.88253 D52 3.04142 0.00371 0.00000 0.04254 0.04274 3.08415 D53 0.01325 0.00064 0.00000 -0.00020 -0.00049 0.01276 D54 2.14755 0.00333 0.00000 0.01599 0.01602 2.16357 D55 -2.07062 0.00305 0.00000 0.01050 0.01074 -2.05987 D56 -2.12474 -0.00238 0.00000 -0.01355 -0.01392 -2.13866 D57 0.00957 0.00031 0.00000 0.00264 0.00259 0.01215 D58 2.07458 0.00003 0.00000 -0.00284 -0.00269 2.07190 D59 2.09328 -0.00220 0.00000 -0.00679 -0.00735 2.08593 D60 -2.05560 0.00050 0.00000 0.00941 0.00916 -2.04644 D61 0.00942 0.00021 0.00000 0.00392 0.00388 0.01330 D62 1.95417 -0.00814 0.00000 -0.05592 -0.05632 1.89785 D63 -1.17572 -0.00784 0.00000 -0.05333 -0.05338 -1.22910 D64 -0.02177 -0.00042 0.00000 -0.01168 -0.01160 -0.03337 D65 3.13153 -0.00011 0.00000 -0.00909 -0.00867 3.12286 D66 -3.02071 0.00717 0.00000 0.06232 0.06140 -2.95931 D67 0.13259 0.00747 0.00000 0.06491 0.06434 0.19692 D68 0.21484 0.00031 0.00000 0.00176 0.00122 0.21607 D69 -1.81303 0.00421 0.00000 0.04731 0.04676 -1.76627 D70 1.51304 0.00783 0.00000 0.08888 0.08810 1.60114 D71 2.03551 -0.00323 0.00000 -0.03409 -0.03410 2.00141 D72 0.00764 0.00067 0.00000 0.01146 0.01144 0.01907 D73 -2.94948 0.00428 0.00000 0.05304 0.05278 -2.89670 D74 -1.25319 -0.01083 0.00000 -0.11254 -0.11286 -1.36606 D75 3.00212 -0.00693 0.00000 -0.06699 -0.06733 2.93479 D76 0.04500 -0.00332 0.00000 -0.02541 -0.02598 0.01902 D77 0.02710 0.00002 0.00000 0.00669 0.00665 0.03375 D78 -3.12425 -0.00015 0.00000 0.00486 0.00460 -3.11965 D79 -1.91738 -0.00076 0.00000 -0.02124 -0.02107 -1.93846 D80 1.21926 0.00100 0.00000 -0.00497 -0.00456 1.21470 D81 0.00889 -0.00069 0.00000 -0.00766 -0.00772 0.00117 D82 -3.13765 0.00106 0.00000 0.00861 0.00879 -3.12886 D83 2.98663 -0.00412 0.00000 -0.04558 -0.04613 2.94050 D84 -0.15991 -0.00236 0.00000 -0.02932 -0.02962 -0.18953 D85 -0.02265 0.00041 0.00000 0.00033 0.00045 -0.02220 D86 3.12301 -0.00107 0.00000 -0.01318 -0.01282 3.11019 Item Value Threshold Converged? Maximum Force 0.020600 0.000450 NO RMS Force 0.006106 0.000300 NO Maximum Displacement 0.241355 0.001800 NO RMS Displacement 0.045178 0.001200 NO Predicted change in Energy=-3.466527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.535594 0.615129 -0.086530 2 6 0 -2.194491 0.366130 0.111583 3 6 0 -2.883215 2.897001 0.029801 4 6 0 -3.916425 1.984517 -0.103744 5 1 0 -4.095823 -0.027457 -0.786509 6 1 0 -4.748298 2.226477 -0.787369 7 1 0 -3.130156 3.974402 -0.030419 8 1 0 -1.828934 -0.671719 0.015987 9 6 0 -1.899534 2.616390 1.126062 10 1 0 -0.996444 3.270417 1.003822 11 1 0 -2.386666 2.893235 2.100558 12 6 0 -1.508203 1.146996 1.179641 13 1 0 -0.397355 1.017156 1.098844 14 1 0 -1.824201 0.728967 2.174782 15 6 0 -1.897190 2.603596 -1.787752 16 6 0 -0.847221 3.640213 -1.559276 17 6 0 -1.279345 1.360127 -1.736663 18 8 0 0.377461 2.989526 -1.331230 19 8 0 -0.848891 4.857873 -1.521409 20 6 0 0.159872 1.599412 -1.449085 21 1 0 -1.643219 0.382046 -2.048807 22 8 0 1.135935 0.882966 -1.312547 23 1 0 -2.905133 2.829872 -2.150179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378335 0.000000 3 C 2.376146 2.624183 0.000000 4 C 1.421461 2.372889 1.384913 0.000000 5 H 1.103061 2.139287 3.269440 2.132227 0.000000 6 H 2.135009 3.284956 2.143806 1.103585 2.346474 7 H 3.384116 3.730316 1.106977 2.140850 4.185578 8 H 2.139901 1.104491 3.721217 3.380465 2.489550 9 C 2.855191 2.485928 1.499386 2.445309 3.933388 10 H 3.832324 3.265929 2.155936 3.377356 4.866972 11 H 3.360530 3.221679 2.129462 2.832822 4.448238 12 C 2.448752 1.490466 2.505056 2.854479 3.455556 13 H 3.378652 2.151329 3.294871 3.842638 4.280706 14 H 2.838196 2.127335 3.228440 3.338486 3.808109 15 C 3.087479 2.949935 2.088499 2.701194 3.571963 16 C 4.306676 3.914911 2.687527 3.778877 4.960080 17 C 2.892857 2.289440 2.838094 3.163934 3.280355 18 O 4.743315 3.947006 3.534540 4.577578 5.423024 19 O 5.222847 4.965185 3.223313 4.435731 5.911776 20 C 4.059783 3.082157 3.623702 4.309808 4.603982 21 H 2.736045 2.229673 3.490444 3.393913 2.788612 22 O 4.837152 3.658825 4.691674 5.310458 5.336373 23 H 3.092121 3.419153 2.181124 2.434180 3.382554 6 7 8 9 10 6 H 0.000000 7 H 2.499320 0.000000 8 H 4.191372 4.825118 0.000000 9 C 3.453796 2.167043 3.471154 0.000000 10 H 4.286559 2.473454 4.148409 1.121725 0.000000 11 H 3.789723 2.502551 4.167181 1.124093 1.810474 12 C 3.941144 3.476952 2.182815 1.521555 2.191285 13 H 4.893972 4.181954 2.464609 2.194273 2.333479 14 H 4.423484 4.135369 2.573391 2.160522 2.918098 15 C 3.044963 2.547063 3.739762 2.913843 3.008135 16 C 4.220532 2.767829 4.694461 3.060493 2.593933 17 C 3.699372 3.629216 2.739019 3.187166 3.352537 18 O 5.210703 3.868522 4.481951 3.370789 2.723780 19 O 4.761138 2.864916 5.822410 3.624527 2.986399 20 C 4.992114 4.298543 3.355566 3.450620 3.185290 21 H 3.825528 4.380627 2.325572 3.890730 4.252005 22 O 6.058467 5.422210 3.601735 4.262118 3.951269 23 H 2.370357 2.419498 4.255774 3.433738 3.712802 11 12 13 14 15 11 H 0.000000 12 C 2.160818 0.000000 13 H 2.912124 1.121326 0.000000 14 H 2.237394 1.124682 1.810134 0.000000 15 C 3.929686 3.328425 3.619218 4.384203 0.000000 16 C 4.040081 3.762272 3.761437 4.834566 1.493054 17 C 4.277949 2.933024 2.989254 3.999329 1.389446 18 O 4.407589 3.640758 3.224258 4.716944 2.351891 19 O 4.398091 4.636914 4.671265 5.626804 2.500326 20 C 4.556182 3.146006 2.672352 4.222159 2.313998 21 H 4.906732 3.320580 3.444307 4.241676 2.251208 22 O 5.300867 3.643100 2.860733 4.576853 3.519409 23 H 4.282709 3.983866 4.486763 4.928235 1.094762 16 17 18 19 20 16 C 0.000000 17 C 2.327443 0.000000 18 O 1.405434 2.358883 0.000000 19 O 1.218250 3.530702 2.242950 0.000000 20 C 2.278430 1.487046 1.411967 3.411803 0.000000 21 H 3.389529 1.089256 3.375947 4.576257 2.256720 22 O 3.405319 2.498226 2.239024 4.447813 1.218457 23 H 2.289284 2.230321 3.386974 2.955718 3.376362 21 22 23 21 H 0.000000 22 O 2.918338 0.000000 23 H 2.755822 4.563146 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 -2.481431 -0.396162 -0.734932 2 6 0 -1.603236 -1.254233 -0.108597 3 6 0 -1.134288 1.304977 0.233265 4 6 0 -2.246815 0.990637 -0.529270 5 1 0 -2.849097 -0.656633 -1.741769 6 1 0 -2.496151 1.636157 -1.388942 7 1 0 -0.886011 2.374498 0.374265 8 1 0 -1.669175 -2.334178 -0.330569 9 6 0 -0.971606 0.527992 1.505266 10 1 0 0.056771 0.691491 1.922369 11 1 0 -1.706638 0.936790 2.251052 12 6 0 -1.253505 -0.954266 1.308865 13 1 0 -0.382307 -1.581856 1.632154 14 1 0 -2.130736 -1.239627 1.952249 15 6 0 0.384475 0.703053 -1.067840 16 6 0 1.514056 1.112973 -0.181712 17 6 0 0.371305 -0.685419 -1.118139 18 8 0 2.130336 -0.047062 0.318049 19 8 0 1.965942 2.185489 0.178347 20 6 0 1.474644 -1.164273 -0.243698 21 1 0 -0.150799 -1.358405 -1.797091 22 8 0 1.910394 -2.260444 0.061538 23 1 0 -0.160821 1.396218 -1.716437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360749 0.8382806 0.6501236 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 468.2754705680 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.008995 -0.006157 0.014172 Ang= -2.05 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) = -0.179650955735E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9996 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 0.008751978 0.014010389 -0.037931789 2 6 -0.008443395 -0.027693462 0.045535367 3 6 -0.023527895 0.021751453 0.059719164 4 6 0.010202898 -0.011548376 -0.036729475 5 1 -0.008064922 -0.009325330 0.013142295 6 1 -0.011176690 0.004077417 0.013271839 7 1 0.004285858 0.001683263 -0.010273169 8 1 0.004880302 0.002114721 -0.009170515 9 6 0.008209684 0.000083806 -0.005997981 10 1 0.000975880 -0.000892013 0.000031973 11 1 0.000235897 0.002037720 -0.000143434 12 6 0.006236918 0.005074092 -0.005877216 13 1 0.000500253 0.001492037 -0.000056471 14 1 0.001279046 -0.001908893 -0.000076102 15 6 -0.002613297 -0.005035685 -0.003536252 16 6 -0.001705994 -0.002826987 -0.000656371 17 6 -0.001384895 0.001367340 0.000268077 18 8 0.002586930 0.001241918 -0.000883699 19 8 0.001416860 0.001810712 -0.000117771 20 6 -0.002170486 -0.001450550 0.001154348 21 1 0.001263397 0.001316950 -0.007885515 22 8 0.001972884 0.000002804 0.000761732 23 1 0.006288790 0.002616673 -0.014549035 ------------------------------------------------------------------- Cartesian Forces: Max 0.059719164 RMS 0.013357533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019594722 RMS 0.003966304 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 --- -0.11367 0.00123 0.00253 0.00442 0.00756 Eigenvalues --- 0.00906 0.01212 0.01272 0.01397 0.01545 Eigenvalues --- 0.01882 0.02176 0.02542 0.02981 0.03354 Eigenvalues --- 0.03439 0.03598 0.03649 0.03748 0.03790 Eigenvalues --- 0.03873 0.04209 0.04370 0.04600 0.04848 Eigenvalues --- 0.05692 0.05851 0.06566 0.07094 0.07209 Eigenvalues --- 0.07323 0.08259 0.09430 0.10008 0.12006 Eigenvalues --- 0.12721 0.14017 0.16203 0.16692 0.20939 Eigenvalues --- 0.24406 0.26569 0.28563 0.28890 0.31768 Eigenvalues --- 0.32225 0.32297 0.32468 0.32687 0.33579 Eigenvalues --- 0.34025 0.34704 0.35901 0.37267 0.38046 Eigenvalues --- 0.38469 0.39838 0.41147 0.45760 0.51138 Eigenvalues --- 0.73217 1.28756 1.29686 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61943 -0.48509 -0.22456 0.20919 0.18811 D70 A33 D74 R18 D73 1 0.18048 0.14993 -0.13374 0.13168 0.08742 RFO step: Lambda0=5.865038249D-04 Lambda=-3.46390819D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.05388376 RMS(Int)= 0.00312422 Iteration 2 RMS(Cart)= 0.00260016 RMS(Int)= 0.00162302 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00162299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60468 0.00823 0.00000 0.06126 0.06179 2.66647 R2 2.68617 0.00789 0.00000 -0.01175 -0.00981 2.67637 R3 2.08448 0.00119 0.00000 -0.00646 -0.00646 2.07802 R4 2.08719 0.00042 0.00000 -0.00668 -0.00668 2.08050 R5 2.81657 0.00379 0.00000 -0.00566 -0.00598 2.81060 R6 4.32641 0.00759 0.00000 0.00194 0.00130 4.32771 R7 2.61711 0.01025 0.00000 0.05492 0.05616 2.67327 R8 2.09188 0.00124 0.00000 -0.00932 -0.00932 2.08256 R9 2.83343 0.00291 0.00000 -0.01480 -0.01485 2.81858 R10 3.94669 0.01959 0.00000 0.12013 0.11985 4.06654 R11 2.08547 0.00110 0.00000 -0.00746 -0.00746 2.07801 R12 2.11975 0.00026 0.00000 0.00270 0.00270 2.12245 R13 2.12423 0.00028 0.00000 0.00268 0.00268 2.12690 R14 2.87532 0.00458 0.00000 0.00776 0.00730 2.88262 R15 2.11900 0.00033 0.00000 0.00279 0.00279 2.12179 R16 2.12534 0.00028 0.00000 0.00240 0.00240 2.12774 R17 2.82146 0.00029 0.00000 -0.00586 -0.00556 2.81590 R18 2.62567 0.00285 0.00000 0.00684 0.00562 2.63129 R19 2.06880 -0.00043 0.00000 0.00035 0.00035 2.06915 R20 2.65589 0.00100 0.00000 0.00426 0.00428 2.66016 R21 2.30216 0.00180 0.00000 0.00325 0.00325 2.30541 R22 2.81011 0.00105 0.00000 0.00011 -0.00009 2.81002 R23 2.05840 0.00066 0.00000 0.00193 0.00193 2.06033 R24 2.66823 0.00084 0.00000 0.00161 0.00133 2.66957 R25 2.30255 0.00166 0.00000 0.00262 0.00262 2.30517 A1 2.02245 0.00147 0.00000 0.02776 0.02548 2.04793 A2 2.07161 0.00293 0.00000 0.02089 0.01346 2.08507 A3 2.00144 0.00223 0.00000 0.05988 0.05365 2.05509 A4 2.07070 0.00129 0.00000 0.02406 0.02126 2.09196 A5 2.04470 0.00378 0.00000 0.02392 0.01907 2.06378 A6 1.76650 -0.00401 0.00000 -0.07292 -0.07208 1.69442 A7 1.98441 0.00106 0.00000 0.03238 0.03039 2.01480 A8 1.77808 -0.00087 0.00000 -0.01443 -0.01441 1.76366 A9 1.73857 -0.00494 0.00000 -0.04021 -0.03865 1.69991 A10 2.05963 0.00204 0.00000 0.03418 0.02920 2.08883 A11 2.02266 0.00484 0.00000 0.03956 0.03334 2.05600 A12 1.74746 -0.00533 0.00000 -0.08672 -0.08533 1.66213 A13 1.94795 0.00117 0.00000 0.04234 0.03893 1.98688 A14 1.76676 0.00034 0.00000 -0.02024 -0.01947 1.74728 A15 1.87576 -0.00614 0.00000 -0.05260 -0.05094 1.82482 A16 2.01938 -0.00038 0.00000 0.02152 0.02019 2.03957 A17 2.00498 0.00230 0.00000 0.05877 0.05223 2.05721 A18 2.06876 0.00435 0.00000 0.02761 0.01999 2.08876 A19 1.91706 0.00032 0.00000 0.00211 0.00197 1.91903 A20 1.87910 -0.00140 0.00000 -0.01276 -0.01251 1.86659 A21 1.95542 0.00181 0.00000 0.02633 0.02611 1.98153 A22 1.87524 0.00001 0.00000 -0.00360 -0.00368 1.87157 A23 1.93890 -0.00028 0.00000 -0.01467 -0.01437 1.92453 A24 1.89523 -0.00059 0.00000 0.00138 0.00114 1.89637 A25 1.94152 0.00253 0.00000 0.03226 0.03177 1.97329 A26 1.92181 -0.00037 0.00000 -0.00423 -0.00383 1.91798 A27 1.88594 -0.00115 0.00000 -0.01191 -0.01208 1.87387 A28 1.94343 -0.00009 0.00000 -0.01131 -0.01119 1.93225 A29 1.89425 -0.00119 0.00000 -0.00376 -0.00364 1.89061 A30 1.87450 0.00013 0.00000 -0.00240 -0.00257 1.87193 A31 1.67227 -0.00232 0.00000 -0.04975 -0.04965 1.62262 A32 1.87933 -0.00148 0.00000 -0.00976 -0.01021 1.86912 A33 1.39427 0.00684 0.00000 0.11179 0.11224 1.50651 A34 1.87865 -0.00037 0.00000 -0.00116 -0.00192 1.87673 A35 2.15871 -0.00067 0.00000 0.00757 0.00778 2.16648 A36 2.22251 0.00013 0.00000 -0.02156 -0.02348 2.19904 A37 1.89250 0.00067 0.00000 0.00276 0.00314 1.89564 A38 2.34305 0.00123 0.00000 0.00951 0.00931 2.35236 A39 2.04756 -0.00190 0.00000 -0.01219 -0.01239 2.03517 A40 1.81367 0.00350 0.00000 0.03866 0.03834 1.85201 A41 1.87613 -0.00431 0.00000 -0.07527 -0.07540 1.80072 A42 1.27444 0.00242 0.00000 0.06543 0.06646 1.34090 A43 1.86865 -0.00045 0.00000 -0.00020 0.00076 1.86941 A44 2.27119 0.00021 0.00000 -0.01112 -0.01453 2.25665 A45 2.12142 -0.00026 0.00000 0.00160 0.00299 2.12442 A46 1.88387 -0.00028 0.00000 -0.00194 -0.00219 1.88169 A47 1.90045 0.00042 0.00000 0.00035 -0.00002 1.90042 A48 2.34950 0.00123 0.00000 0.00775 0.00791 2.35740 A49 2.03319 -0.00166 0.00000 -0.00820 -0.00804 2.02515 D1 -3.01852 0.00075 0.00000 0.02971 0.02940 -2.98912 D2 0.77515 -0.00925 0.00000 -0.10799 -0.10851 0.66664 D3 -1.09300 -0.00240 0.00000 -0.02566 -0.02686 -1.11986 D4 -0.52962 0.01167 0.00000 0.21752 0.21762 -0.31200 D5 -3.01913 0.00167 0.00000 0.07981 0.07971 -2.93942 D6 1.39590 0.00852 0.00000 0.16215 0.16136 1.55726 D7 0.04141 -0.00038 0.00000 -0.01158 -0.01110 0.03031 D8 2.55208 0.01034 0.00000 0.15507 0.15878 2.71086 D9 -2.47374 -0.01114 0.00000 -0.17774 -0.18118 -2.65492 D10 0.03693 -0.00042 0.00000 -0.01108 -0.01131 0.02562 D11 -0.77051 0.00795 0.00000 0.10444 0.10481 -0.66570 D12 -2.93365 0.00655 0.00000 0.09928 0.09940 -2.83425 D13 1.30710 0.00726 0.00000 0.11138 0.11140 1.41850 D14 2.99182 -0.00159 0.00000 -0.02376 -0.02400 2.96781 D15 0.82868 -0.00299 0.00000 -0.02891 -0.02941 0.79927 D16 -1.21376 -0.00228 0.00000 -0.01681 -0.01741 -1.23118 D17 1.11393 0.00160 0.00000 0.00307 0.00367 1.11760 D18 -1.04921 0.00020 0.00000 -0.00208 -0.00173 -1.05095 D19 -3.09166 0.00091 0.00000 0.01001 0.01026 -3.08139 D20 0.82455 0.00113 0.00000 0.00650 0.00764 0.83219 D21 2.80152 0.00046 0.00000 -0.00684 -0.00645 2.79508 D22 -1.41322 0.00142 0.00000 0.02074 0.01926 -1.39396 D23 2.96704 0.00070 0.00000 -0.00023 0.00101 2.96804 D24 -1.33918 0.00002 0.00000 -0.01357 -0.01308 -1.35226 D25 0.72926 0.00098 0.00000 0.01401 0.01263 0.74190 D26 -1.27614 -0.00002 0.00000 0.01701 0.01736 -1.25878 D27 0.70083 -0.00069 0.00000 0.00366 0.00328 0.70410 D28 2.76927 0.00026 0.00000 0.03125 0.02899 2.79826 D29 3.08808 -0.00160 0.00000 -0.04707 -0.04717 3.04091 D30 0.60145 -0.01187 0.00000 -0.23169 -0.23239 0.36906 D31 -0.81787 0.00912 0.00000 0.11792 0.11912 -0.69876 D32 2.97868 -0.00115 0.00000 -0.06671 -0.06610 2.91258 D33 1.19263 0.00056 0.00000 0.01836 0.01949 1.21212 D34 -1.29400 -0.00971 0.00000 -0.16627 -0.16573 -1.45972 D35 2.92297 -0.00695 0.00000 -0.10674 -0.10752 2.81545 D36 -1.32338 -0.00755 0.00000 -0.11709 -0.11783 -1.44121 D37 0.75930 -0.00811 0.00000 -0.10799 -0.10909 0.65021 D38 -0.93574 0.00334 0.00000 0.04453 0.04532 -0.89041 D39 1.10110 0.00274 0.00000 0.03419 0.03501 1.13611 D40 -3.09941 0.00218 0.00000 0.04328 0.04375 -3.05566 D41 0.98650 0.00100 0.00000 0.01277 0.01228 0.99878 D42 3.02333 0.00040 0.00000 0.00243 0.00196 3.02530 D43 -1.17717 -0.00015 0.00000 0.01152 0.01070 -1.16647 D44 3.11602 0.00110 0.00000 0.02754 0.02582 -3.14134 D45 -1.23652 -0.00052 0.00000 0.00521 0.00384 -1.23268 D46 0.96510 0.00141 0.00000 0.01202 0.01197 0.97707 D47 0.99630 0.00062 0.00000 0.02724 0.02622 1.02252 D48 2.92695 -0.00100 0.00000 0.00491 0.00424 2.93118 D49 -1.15462 0.00093 0.00000 0.01172 0.01237 -1.14225 D50 -1.04811 0.00152 0.00000 0.00939 0.01001 -1.03810 D51 0.88253 -0.00010 0.00000 -0.01293 -0.01197 0.87056 D52 3.08415 0.00183 0.00000 -0.00612 -0.00384 3.08032 D53 0.01276 0.00043 0.00000 0.00521 0.00468 0.01744 D54 2.16357 0.00172 0.00000 0.01489 0.01459 2.17817 D55 -2.05987 0.00108 0.00000 0.00297 0.00278 -2.05709 D56 -2.13866 -0.00110 0.00000 -0.00586 -0.00616 -2.14482 D57 0.01215 0.00019 0.00000 0.00382 0.00375 0.01591 D58 2.07190 -0.00045 0.00000 -0.00810 -0.00806 2.06383 D59 2.08593 -0.00058 0.00000 0.00627 0.00591 2.09185 D60 -2.04644 0.00070 0.00000 0.01594 0.01583 -2.03061 D61 0.01330 0.00007 0.00000 0.00403 0.00402 0.01732 D62 1.89785 -0.00289 0.00000 -0.03666 -0.03655 1.86130 D63 -1.22910 -0.00319 0.00000 -0.04380 -0.04387 -1.27297 D64 -0.03337 -0.00033 0.00000 -0.00710 -0.00717 -0.04054 D65 3.12286 -0.00064 0.00000 -0.01424 -0.01449 3.10838 D66 -2.95931 0.00380 0.00000 0.06496 0.06566 -2.89366 D67 0.19692 0.00350 0.00000 0.05782 0.05834 0.25526 D68 0.21607 0.00016 0.00000 0.00089 0.00038 0.21645 D69 -1.76627 0.00363 0.00000 0.06826 0.06806 -1.69821 D70 1.60114 0.00619 0.00000 0.11700 0.11595 1.71709 D71 2.00141 -0.00317 0.00000 -0.05920 -0.05960 1.94182 D72 0.01907 0.00029 0.00000 0.00816 0.00808 0.02715 D73 -2.89670 0.00286 0.00000 0.05691 0.05597 -2.84073 D74 -1.36606 -0.00764 0.00000 -0.12986 -0.12906 -1.49512 D75 2.93479 -0.00417 0.00000 -0.06249 -0.06139 2.87340 D76 0.01902 -0.00161 0.00000 -0.01375 -0.01350 0.00552 D77 0.03375 0.00023 0.00000 0.00286 0.00307 0.03682 D78 -3.11965 0.00050 0.00000 0.00880 0.00906 -3.11059 D79 -1.93846 -0.00201 0.00000 -0.01674 -0.01692 -1.95538 D80 1.21470 -0.00094 0.00000 -0.00487 -0.00498 1.20972 D81 0.00117 -0.00016 0.00000 -0.00665 -0.00645 -0.00528 D82 -3.12886 0.00091 0.00000 0.00522 0.00549 -3.12337 D83 2.94050 -0.00239 0.00000 -0.05229 -0.05265 2.88784 D84 -0.18953 -0.00131 0.00000 -0.04041 -0.04071 -0.23024 D85 -0.02220 -0.00004 0.00000 0.00224 0.00200 -0.02020 D86 3.11019 -0.00087 0.00000 -0.00710 -0.00728 3.10292 Item Value Threshold Converged? Maximum Force 0.019595 0.000450 NO RMS Force 0.003966 0.000300 NO Maximum Displacement 0.249921 0.001800 NO RMS Displacement 0.053474 0.001200 NO Predicted change in Energy=-2.513640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.533307 0.616334 -0.145340 2 6 0 -2.176696 0.334679 0.121665 3 6 0 -2.910399 2.936392 0.070679 4 6 0 -3.925698 1.977140 -0.153342 5 1 0 -4.124599 -0.090536 -0.745274 6 1 0 -4.815046 2.252241 -0.738646 7 1 0 -3.143989 4.009573 -0.019991 8 1 0 -1.794907 -0.690442 -0.002698 9 6 0 -1.878653 2.629126 1.103028 10 1 0 -0.974909 3.277366 0.946486 11 1 0 -2.319657 2.907111 2.100530 12 6 0 -1.474123 1.158818 1.141105 13 1 0 -0.363109 1.049449 1.021211 14 1 0 -1.743345 0.743686 2.152514 15 6 0 -1.911653 2.607177 -1.806790 16 6 0 -0.866368 3.629259 -1.518426 17 6 0 -1.305758 1.355604 -1.734098 18 8 0 0.340519 2.967019 -1.224354 19 8 0 -0.843934 4.848430 -1.480430 20 6 0 0.116474 1.579027 -1.361932 21 1 0 -1.653855 0.396544 -2.118474 22 8 0 1.084859 0.859818 -1.180295 23 1 0 -2.874916 2.829458 -2.277567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411033 0.000000 3 C 2.411917 2.703669 0.000000 4 C 1.416272 2.415018 1.414631 0.000000 5 H 1.099642 2.174102 3.361897 2.159914 0.000000 6 H 2.161263 3.373139 2.179621 1.099637 2.442409 7 H 3.417799 3.802705 1.102045 2.181659 4.277677 8 H 2.179460 1.100955 3.795211 3.417449 2.517692 9 C 2.889227 2.513243 1.491528 2.488764 3.982092 10 H 3.849490 3.283904 2.151609 3.406958 4.911758 11 H 3.429947 3.248653 2.114268 2.919615 4.510244 12 C 2.487864 1.487303 2.523582 2.890582 3.484872 13 H 3.405670 2.146899 3.309494 3.864224 4.309158 14 H 2.915530 2.116465 3.240989 3.406031 3.842326 15 C 3.058371 2.992229 2.151921 2.680898 3.647136 16 C 4.251546 3.906547 2.680183 3.735298 5.005068 17 C 2.834193 2.290127 2.886344 3.122369 3.318880 18 O 4.657952 3.882957 3.499501 4.508606 5.432812 19 O 5.189011 4.971611 3.214359 4.416190 5.974664 20 C 3.965826 3.001348 3.613415 4.237728 4.599392 21 H 2.733844 2.301176 3.580798 3.394303 2.868363 22 O 4.738974 3.550861 4.673240 5.235334 5.313273 23 H 3.142895 3.530970 2.350947 2.518515 3.526471 6 7 8 9 10 6 H 0.000000 7 H 2.529251 0.000000 8 H 4.280448 4.889833 0.000000 9 C 3.486576 2.183548 3.499883 0.000000 10 H 4.317082 2.484977 4.161352 1.123153 0.000000 11 H 3.836240 2.528152 4.200157 1.125509 1.810319 12 C 3.986327 3.501914 2.197942 1.525418 2.185255 13 H 4.935945 4.192819 2.475007 2.190650 2.311601 14 H 4.479943 4.165045 2.589270 2.162086 2.909387 15 C 3.113936 2.584186 3.760674 2.910088 2.984489 16 C 4.253973 2.752726 4.671127 2.982785 2.492268 17 C 3.756326 3.655245 2.724576 3.162176 3.314840 18 O 5.227491 3.831345 4.407892 3.233512 2.557188 19 O 4.802100 2.850757 5.810951 3.559524 2.894014 20 C 5.016133 4.282403 3.263646 3.340549 3.066638 21 H 3.916715 4.436001 2.382843 3.925943 4.260760 22 O 6.078056 5.399113 3.476074 4.138408 3.822353 23 H 2.542746 2.561586 4.327949 3.530028 3.768974 11 12 13 14 15 11 H 0.000000 12 C 2.166092 0.000000 13 H 2.905843 1.122804 0.000000 14 H 2.239475 1.125950 1.810632 0.000000 15 C 3.939997 3.313497 3.580796 4.379157 0.000000 16 C 3.966155 3.680428 3.654921 4.750939 1.490109 17 C 4.259054 2.886844 2.928147 3.958747 1.392419 18 O 4.258518 3.486820 3.035577 4.548509 2.353933 19 O 4.332407 4.569773 4.574021 5.554831 2.503947 20 C 4.437024 2.995291 2.487935 4.063010 2.316958 21 H 4.954415 3.352345 3.456867 4.286006 2.247333 22 O 5.152277 3.467951 2.641817 4.372624 3.524890 23 H 4.413850 4.054698 4.512155 5.025586 1.094950 16 17 18 19 20 16 C 0.000000 17 C 2.325744 0.000000 18 O 1.407699 2.359391 0.000000 19 O 1.219970 3.532346 2.237904 0.000000 20 C 2.279017 1.487000 1.412674 3.409608 0.000000 21 H 3.380922 1.090280 3.374065 4.569722 2.259355 22 O 3.404618 2.503507 2.235237 4.440648 1.219845 23 H 2.291341 2.220330 3.386326 2.972636 3.369033 21 22 23 21 H 0.000000 22 O 2.931783 0.000000 23 H 2.726788 4.556677 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 -2.463492 -0.347697 -0.721251 2 6 0 -1.607182 -1.267665 -0.079842 3 6 0 -1.113253 1.360949 0.315441 4 6 0 -2.220228 1.030002 -0.500807 5 1 0 -2.963339 -0.635963 -1.657343 6 1 0 -2.565402 1.741620 -1.264781 7 1 0 -0.823701 2.416910 0.440379 8 1 0 -1.664325 -2.337725 -0.332449 9 6 0 -0.862423 0.520297 1.521694 10 1 0 0.194754 0.661076 1.873876 11 1 0 -1.538825 0.903922 2.335378 12 6 0 -1.153711 -0.961003 1.303051 13 1 0 -0.255011 -1.584157 1.557426 14 1 0 -1.980831 -1.266253 2.003379 15 6 0 0.374157 0.726783 -1.104491 16 6 0 1.502647 1.093454 -0.203109 17 6 0 0.318313 -0.663310 -1.162388 18 8 0 2.072020 -0.088356 0.307532 19 8 0 2.000720 2.143966 0.166586 20 6 0 1.387041 -1.181709 -0.267820 21 1 0 -0.183503 -1.304622 -1.887378 22 8 0 1.791115 -2.290002 0.042715 23 1 0 -0.101867 1.419729 -1.806019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200277 0.8646905 0.6660240 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 469.3421111907 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.005514 -0.010813 0.009019 Ang= -1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.384605171286E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.038479896 0.007226536 -0.016075215 2 6 -0.040486947 -0.001289074 0.020344526 3 6 -0.038264848 -0.016088529 0.028460220 4 6 0.034964331 0.010117009 -0.016076779 5 1 -0.004285030 -0.004359823 0.008908817 6 1 -0.005565591 0.001805827 0.008830041 7 1 0.001565794 0.000641918 -0.006801008 8 1 0.001951212 0.001706206 -0.005639761 9 6 0.002951805 -0.002514001 -0.003902361 10 1 0.000400908 -0.000391712 0.000419273 11 1 0.000866400 0.001031604 0.000251761 12 6 0.000322549 0.003097967 -0.003754576 13 1 0.000215381 0.000971385 0.000616066 14 1 0.001404393 -0.001086769 0.000118508 15 6 -0.001171449 -0.006034970 -0.004282496 16 6 -0.000077495 0.000755927 -0.001154578 17 6 -0.000605096 0.000678021 0.000787464 18 8 0.000572369 -0.000057524 -0.001030251 19 8 0.000147042 -0.000430048 -0.000163359 20 6 0.000421762 -0.000700751 -0.001392327 21 1 0.001208280 0.001715316 -0.004765785 22 8 -0.000055707 0.000022775 0.000703947 23 1 0.005040042 0.003182710 -0.004402127 ------------------------------------------------------------------- Cartesian Forces: Max 0.040486947 RMS 0.011090036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031063003 RMS 0.004012024 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 --- -0.11105 0.00122 0.00176 0.00405 0.00608 Eigenvalues --- 0.00937 0.01170 0.01248 0.01482 0.01540 Eigenvalues --- 0.02114 0.02207 0.02373 0.02985 0.03268 Eigenvalues --- 0.03383 0.03569 0.03638 0.03715 0.03749 Eigenvalues --- 0.03865 0.04152 0.04308 0.04559 0.04705 Eigenvalues --- 0.05394 0.05898 0.06504 0.06906 0.07118 Eigenvalues --- 0.07303 0.07966 0.09347 0.09871 0.11890 Eigenvalues --- 0.12659 0.13939 0.16026 0.16695 0.21002 Eigenvalues --- 0.24340 0.27351 0.28813 0.28851 0.31783 Eigenvalues --- 0.32225 0.32299 0.32467 0.32683 0.33572 Eigenvalues --- 0.34026 0.34891 0.36002 0.37251 0.38134 Eigenvalues --- 0.38535 0.39831 0.41135 0.46655 0.51316 Eigenvalues --- 0.73151 1.28756 1.29684 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.62181 -0.50895 -0.22073 0.19480 0.17610 D70 R18 A33 D74 A15 1 0.15138 0.13466 0.12324 -0.10260 0.07660 RFO step: Lambda0=4.206488169D-03 Lambda=-2.21235796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.04413107 RMS(Int)= 0.00190566 Iteration 2 RMS(Cart)= 0.00156711 RMS(Int)= 0.00111516 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00111516 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66647 -0.03106 0.00000 -0.06529 -0.06545 2.60102 R2 2.67637 -0.00122 0.00000 -0.03179 -0.03034 2.64603 R3 2.07802 0.00025 0.00000 0.00077 0.00077 2.07880 R4 2.08050 -0.00027 0.00000 0.00528 0.00528 2.08579 R5 2.81060 -0.00111 0.00000 0.00375 0.00379 2.81439 R6 4.32771 0.00468 0.00000 -0.19583 -0.19634 4.13137 R7 2.67327 -0.02905 0.00000 -0.07121 -0.06970 2.60356 R8 2.08256 0.00085 0.00000 0.00228 0.00228 2.08485 R9 2.81858 -0.00068 0.00000 0.00607 0.00554 2.82412 R10 4.06654 0.01073 0.00000 0.02789 0.02777 4.09431 R11 2.07801 0.00025 0.00000 0.00122 0.00122 2.07923 R12 2.12245 0.00004 0.00000 0.00041 0.00041 2.12286 R13 2.12690 0.00014 0.00000 0.00071 0.00071 2.12761 R14 2.88262 -0.00424 0.00000 -0.01145 -0.01207 2.87055 R15 2.12179 0.00005 0.00000 0.00065 0.00065 2.12245 R16 2.12774 0.00017 0.00000 0.00033 0.00033 2.12807 R17 2.81590 0.00004 0.00000 -0.00649 -0.00637 2.80953 R18 2.63129 -0.00321 0.00000 0.02141 0.02104 2.65233 R19 2.06915 -0.00190 0.00000 -0.01006 -0.01006 2.05909 R20 2.66016 0.00092 0.00000 0.00449 0.00439 2.66455 R21 2.30541 -0.00043 0.00000 0.00068 0.00068 2.30609 R22 2.81002 -0.00021 0.00000 0.00210 0.00209 2.81211 R23 2.06033 -0.00021 0.00000 0.00422 0.00422 2.06455 R24 2.66957 0.00050 0.00000 -0.00373 -0.00396 2.66561 R25 2.30517 0.00005 0.00000 0.00076 0.00076 2.30594 A1 2.04793 0.00359 0.00000 0.01484 0.01322 2.06114 A2 2.08507 -0.00032 0.00000 0.01624 0.01310 2.09817 A3 2.05509 -0.00031 0.00000 0.02248 0.01956 2.07465 A4 2.09196 0.00141 0.00000 -0.00068 -0.00121 2.09075 A5 2.06378 0.00116 0.00000 0.02088 0.02099 2.08477 A6 1.69442 -0.00356 0.00000 -0.05943 -0.05998 1.63445 A7 2.01480 -0.00060 0.00000 -0.00143 -0.00190 2.01290 A8 1.76366 -0.00239 0.00000 -0.00973 -0.01011 1.75355 A9 1.69991 0.00213 0.00000 0.03412 0.03502 1.73493 A10 2.08883 0.00202 0.00000 0.01853 0.01652 2.10535 A11 2.05600 0.00086 0.00000 0.02136 0.02027 2.07627 A12 1.66213 -0.00425 0.00000 -0.07364 -0.07324 1.58888 A13 1.98688 -0.00010 0.00000 0.00722 0.00640 1.99328 A14 1.74728 -0.00145 0.00000 -0.00742 -0.00735 1.73994 A15 1.82482 0.00103 0.00000 0.00053 0.00110 1.82592 A16 2.03957 0.00303 0.00000 0.01573 0.01605 2.05562 A17 2.05721 -0.00009 0.00000 0.02140 0.01776 2.07497 A18 2.08876 -0.00013 0.00000 0.01475 0.01108 2.09984 A19 1.91903 0.00101 0.00000 0.00328 0.00326 1.92229 A20 1.86659 0.00052 0.00000 0.00136 0.00182 1.86841 A21 1.98153 -0.00167 0.00000 0.00015 -0.00057 1.98096 A22 1.87157 -0.00065 0.00000 -0.00778 -0.00789 1.86368 A23 1.92453 0.00139 0.00000 -0.00100 -0.00060 1.92393 A24 1.89637 -0.00062 0.00000 0.00354 0.00356 1.89993 A25 1.97329 -0.00141 0.00000 -0.00557 -0.00568 1.96761 A26 1.91798 0.00098 0.00000 0.00708 0.00738 1.92536 A27 1.87387 0.00033 0.00000 0.00029 0.00008 1.87395 A28 1.93225 0.00128 0.00000 -0.00004 -0.00025 1.93200 A29 1.89061 -0.00052 0.00000 0.00740 0.00770 1.89830 A30 1.87193 -0.00069 0.00000 -0.00947 -0.00948 1.86245 A31 1.62262 0.00133 0.00000 0.00039 0.00130 1.62391 A32 1.86912 -0.00198 0.00000 -0.03629 -0.03702 1.83210 A33 1.50651 0.00214 0.00000 0.06748 0.06735 1.57386 A34 1.87673 0.00036 0.00000 -0.00261 -0.00290 1.87384 A35 2.16648 -0.00108 0.00000 -0.03954 -0.04028 2.12620 A36 2.19904 0.00015 0.00000 0.02807 0.02816 2.22720 A37 1.89564 -0.00063 0.00000 0.00211 0.00231 1.89795 A38 2.35236 0.00045 0.00000 0.00090 0.00079 2.35315 A39 2.03517 0.00018 0.00000 -0.00297 -0.00308 2.03209 A40 1.85201 -0.00148 0.00000 0.04378 0.04405 1.89606 A41 1.80072 0.00005 0.00000 -0.04315 -0.04340 1.75733 A42 1.34090 0.00249 0.00000 0.10317 0.10531 1.44620 A43 1.86941 0.00126 0.00000 -0.00279 -0.00259 1.86682 A44 2.25665 -0.00168 0.00000 -0.02620 -0.03345 2.22320 A45 2.12442 -0.00001 0.00000 -0.00370 -0.00514 2.11927 A46 1.88169 -0.00003 0.00000 0.00289 0.00275 1.88444 A47 1.90042 -0.00096 0.00000 0.00062 0.00060 1.90102 A48 2.35740 0.00063 0.00000 -0.00351 -0.00353 2.35387 A49 2.02515 0.00033 0.00000 0.00265 0.00261 2.02776 D1 -2.98912 0.00067 0.00000 -0.00357 -0.00413 -2.99326 D2 0.66664 -0.00332 0.00000 -0.04292 -0.04349 0.62315 D3 -1.11986 -0.00402 0.00000 -0.05335 -0.05370 -1.17357 D4 -0.31200 0.00736 0.00000 0.12494 0.12483 -0.18717 D5 -2.93942 0.00337 0.00000 0.08559 0.08548 -2.85394 D6 1.55726 0.00267 0.00000 0.07516 0.07526 1.63252 D7 0.03031 0.00003 0.00000 -0.00472 -0.00479 0.02552 D8 2.71086 0.00621 0.00000 0.11368 0.11442 2.82528 D9 -2.65492 -0.00652 0.00000 -0.12934 -0.13026 -2.78518 D10 0.02562 -0.00034 0.00000 -0.01094 -0.01105 0.01458 D11 -0.66570 0.00489 0.00000 0.04946 0.04916 -0.61654 D12 -2.83425 0.00350 0.00000 0.04818 0.04803 -2.78622 D13 1.41850 0.00362 0.00000 0.05551 0.05535 1.47385 D14 2.96781 0.00052 0.00000 0.01197 0.01168 2.97950 D15 0.79927 -0.00087 0.00000 0.01069 0.01055 0.80982 D16 -1.23118 -0.00075 0.00000 0.01803 0.01788 -1.21330 D17 1.11760 0.00227 0.00000 0.00530 0.00500 1.12260 D18 -1.05095 0.00088 0.00000 0.00401 0.00387 -1.04708 D19 -3.08139 0.00100 0.00000 0.01135 0.01119 -3.07020 D20 0.83219 -0.00099 0.00000 0.03865 0.03899 0.87118 D21 2.79508 -0.00013 0.00000 0.03422 0.03339 2.82847 D22 -1.39396 0.00019 0.00000 0.05016 0.04650 -1.34746 D23 2.96804 -0.00125 0.00000 0.01687 0.01851 2.98656 D24 -1.35226 -0.00039 0.00000 0.01244 0.01292 -1.33934 D25 0.74190 -0.00007 0.00000 0.02838 0.02602 0.76792 D26 -1.25878 -0.00186 0.00000 0.02281 0.02408 -1.23470 D27 0.70410 -0.00100 0.00000 0.01838 0.01849 0.72260 D28 2.79826 -0.00068 0.00000 0.03432 0.03160 2.82986 D29 3.04091 -0.00119 0.00000 -0.03244 -0.03275 3.00816 D30 0.36906 -0.00752 0.00000 -0.15490 -0.15559 0.21347 D31 -0.69876 0.00370 0.00000 0.05383 0.05435 -0.64441 D32 2.91258 -0.00263 0.00000 -0.06864 -0.06850 2.84408 D33 1.21212 0.00263 0.00000 0.01694 0.01738 1.22950 D34 -1.45972 -0.00370 0.00000 -0.10553 -0.10547 -1.56519 D35 2.81545 -0.00401 0.00000 -0.05508 -0.05522 2.76023 D36 -1.44121 -0.00397 0.00000 -0.06183 -0.06186 -1.50307 D37 0.65021 -0.00540 0.00000 -0.05640 -0.05653 0.59368 D38 -0.89041 0.00128 0.00000 0.02973 0.02951 -0.86090 D39 1.13611 0.00132 0.00000 0.02298 0.02287 1.15898 D40 -3.05566 -0.00010 0.00000 0.02841 0.02821 -3.02746 D41 0.99878 0.00011 0.00000 0.02436 0.02419 1.02297 D42 3.02530 0.00015 0.00000 0.01761 0.01755 3.04285 D43 -1.16647 -0.00128 0.00000 0.02304 0.02288 -1.14359 D44 -3.14134 0.00138 0.00000 0.03400 0.03392 -3.10743 D45 -1.23268 0.00189 0.00000 0.02546 0.02554 -1.20714 D46 0.97707 0.00247 0.00000 0.07236 0.07141 1.04849 D47 1.02252 0.00072 0.00000 0.03587 0.03558 1.05810 D48 2.93118 0.00124 0.00000 0.02733 0.02721 2.95839 D49 -1.14225 0.00182 0.00000 0.07423 0.07308 -1.06917 D50 -1.03810 0.00105 0.00000 0.03072 0.03111 -1.00699 D51 0.87056 0.00156 0.00000 0.02218 0.02273 0.89329 D52 3.08032 0.00214 0.00000 0.06908 0.06860 -3.13427 D53 0.01744 0.00014 0.00000 0.00309 0.00265 0.02009 D54 2.17817 0.00136 0.00000 0.00825 0.00795 2.18612 D55 -2.05709 0.00094 0.00000 0.00118 0.00092 -2.05618 D56 -2.14482 -0.00104 0.00000 -0.00057 -0.00075 -2.14558 D57 0.01591 0.00018 0.00000 0.00459 0.00455 0.02046 D58 2.06383 -0.00024 0.00000 -0.00248 -0.00249 2.06134 D59 2.09185 -0.00068 0.00000 0.00732 0.00703 2.09888 D60 -2.03061 0.00055 0.00000 0.01248 0.01233 -2.01828 D61 0.01732 0.00012 0.00000 0.00541 0.00529 0.02261 D62 1.86130 -0.00158 0.00000 -0.03179 -0.03220 1.82910 D63 -1.27297 -0.00179 0.00000 -0.03927 -0.03900 -1.31198 D64 -0.04054 -0.00001 0.00000 0.00701 0.00704 -0.03350 D65 3.10838 -0.00022 0.00000 -0.00047 0.00024 3.10861 D66 -2.89366 0.00189 0.00000 0.04909 0.04698 -2.84667 D67 0.25526 0.00168 0.00000 0.04162 0.04017 0.29543 D68 0.21645 -0.00072 0.00000 -0.02659 -0.02796 0.18849 D69 -1.69821 -0.00067 0.00000 0.00433 0.00338 -1.69484 D70 1.71709 0.00096 0.00000 0.13781 0.13494 1.85203 D71 1.94182 0.00015 0.00000 -0.04043 -0.04086 1.90096 D72 0.02715 0.00021 0.00000 -0.00951 -0.00952 0.01763 D73 -2.84073 0.00184 0.00000 0.12397 0.12204 -2.71869 D74 -1.49512 -0.00204 0.00000 -0.09794 -0.09877 -1.59389 D75 2.87340 -0.00198 0.00000 -0.06701 -0.06743 2.80597 D76 0.00552 -0.00035 0.00000 0.06647 0.06413 0.06965 D77 0.03682 -0.00021 0.00000 -0.00107 -0.00112 0.03570 D78 -3.11059 -0.00004 0.00000 0.00488 0.00428 -3.10630 D79 -1.95538 0.00083 0.00000 -0.02020 -0.02048 -1.97585 D80 1.20972 0.00104 0.00000 -0.00683 -0.00648 1.20324 D81 -0.00528 -0.00032 0.00000 0.00908 0.00907 0.00379 D82 -3.12337 -0.00011 0.00000 0.02245 0.02306 -3.10031 D83 2.88784 -0.00214 0.00000 -0.11639 -0.11841 2.76943 D84 -0.23024 -0.00193 0.00000 -0.10303 -0.10442 -0.33466 D85 -0.02020 0.00031 0.00000 -0.00461 -0.00460 -0.02481 D86 3.10292 0.00015 0.00000 -0.01521 -0.01575 3.08717 Item Value Threshold Converged? Maximum Force 0.031063 0.000450 NO RMS Force 0.004012 0.000300 NO Maximum Displacement 0.147208 0.001800 NO RMS Displacement 0.044129 0.001200 NO Predicted change in Energy=-1.186575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.455408 0.637402 -0.207831 2 6 0 -2.142585 0.365296 0.103506 3 6 0 -2.932070 2.937547 0.096140 4 6 0 -3.872362 1.974052 -0.196629 5 1 0 -4.060333 -0.103108 -0.751728 6 1 0 -4.801142 2.245525 -0.720353 7 1 0 -3.175243 4.009002 -0.003961 8 1 0 -1.747213 -0.656251 -0.032104 9 6 0 -1.885688 2.639802 1.120756 10 1 0 -0.996515 3.309933 0.971565 11 1 0 -2.323579 2.899480 2.124964 12 6 0 -1.450070 1.184660 1.136515 13 1 0 -0.336300 1.102448 1.017254 14 1 0 -1.701713 0.742044 2.140969 15 6 0 -1.945524 2.608338 -1.804537 16 6 0 -0.879502 3.602959 -1.513472 17 6 0 -1.369023 1.333111 -1.697752 18 8 0 0.308148 2.913655 -1.193305 19 8 0 -0.822051 4.821791 -1.494661 20 6 0 0.055194 1.531253 -1.314601 21 1 0 -1.707592 0.410137 -2.174280 22 8 0 1.007023 0.791204 -1.126572 23 1 0 -2.859521 2.882996 -2.330324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376400 0.000000 3 C 2.378434 2.690691 0.000000 4 C 1.400218 2.381241 1.377747 0.000000 5 H 1.100051 2.151414 3.352229 2.158254 0.000000 6 H 2.158643 3.358859 2.153831 1.100280 2.462897 7 H 3.389358 3.788737 1.103254 2.159657 4.272235 8 H 2.149965 1.103752 3.786254 3.385532 2.484824 9 C 2.870326 2.504830 1.494458 2.474995 3.969739 10 H 3.818318 3.276872 2.156713 3.379312 4.899547 11 H 3.440925 3.246712 2.118451 2.940228 4.506351 12 C 2.475508 1.489309 2.520182 2.875398 3.469478 13 H 3.383184 2.154296 3.309692 3.838872 4.295472 14 H 2.933132 2.118387 3.242736 3.419639 3.826887 15 C 2.951916 2.951390 2.166616 2.588511 3.596215 16 C 4.139386 3.833074 2.691961 3.653029 4.942961 17 C 2.656478 2.186229 2.869735 2.988458 3.193875 18 O 4.507420 3.765892 3.487441 4.399191 5.327239 19 O 5.108779 4.915110 3.245490 4.370230 5.940796 20 C 3.787906 2.863690 3.590487 4.107509 4.463801 21 H 2.640725 2.319384 3.611365 3.323125 2.796867 22 O 4.558621 3.408009 4.649544 5.106106 5.159302 23 H 3.146864 3.574401 2.428161 2.530747 3.584792 6 7 8 9 10 6 H 0.000000 7 H 2.503321 0.000000 8 H 4.268546 4.879001 0.000000 9 C 3.470593 2.191495 3.494600 0.000000 10 H 4.297760 2.487409 4.159509 1.123370 0.000000 11 H 3.829074 2.547291 4.198614 1.125884 1.805519 12 C 3.975309 3.500545 2.200663 1.519029 2.179382 13 H 4.925517 4.189336 2.486935 2.185125 2.304552 14 H 4.478179 4.176725 2.584482 2.162445 2.908413 15 C 3.075978 2.591552 3.719999 2.926074 3.016553 16 C 4.225035 2.777394 4.592194 2.979804 2.504988 17 C 3.683375 3.645786 2.622017 3.149344 3.342430 18 O 5.174449 3.840356 4.279851 3.200435 2.558484 19 O 4.803111 2.901780 5.744907 3.568306 2.898004 20 C 4.944423 4.277001 3.111052 3.305581 3.081614 21 H 3.879769 4.451530 2.393256 3.982510 4.337141 22 O 6.001237 5.394982 3.298303 4.103117 3.841918 23 H 2.601590 2.603754 4.364095 3.594085 3.815172 11 12 13 14 15 11 H 0.000000 12 C 2.163483 0.000000 13 H 2.899245 1.123150 0.000000 14 H 2.245329 1.126127 1.804710 0.000000 15 C 3.958366 3.304863 3.580476 4.371443 0.000000 16 C 3.977242 3.632650 3.598916 4.713365 1.486739 17 C 4.240029 2.839309 2.913928 3.898182 1.403553 18 O 4.235220 3.392464 2.929565 4.457894 2.354965 19 O 4.364809 4.532794 4.514331 5.534976 2.501518 20 C 4.400138 2.897226 2.403058 3.956076 2.324440 21 H 5.005973 3.409922 3.541980 4.327999 2.241743 22 O 5.109816 3.363581 2.548995 4.244584 3.532584 23 H 4.487437 4.109729 4.554478 5.090841 1.089624 16 17 18 19 20 16 C 0.000000 17 C 2.329334 0.000000 18 O 1.410021 2.359129 0.000000 19 O 1.220331 3.537134 2.238113 0.000000 20 C 2.281484 1.488106 1.410579 3.410223 0.000000 21 H 3.364002 1.092515 3.360524 4.550688 2.259063 22 O 3.408025 2.503099 2.235549 4.441467 1.220248 23 H 2.259661 2.241401 3.365692 2.934032 3.369639 21 22 23 21 H 0.000000 22 O 2.934628 0.000000 23 H 2.732458 4.557936 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 -2.356557 -0.326899 -0.742991 2 6 0 -1.560428 -1.231523 -0.077928 3 6 0 -1.112776 1.389101 0.336502 4 6 0 -2.135852 1.037142 -0.516509 5 1 0 -2.909595 -0.633133 -1.643258 6 1 0 -2.533422 1.766839 -1.237686 7 1 0 -0.815618 2.445271 0.452135 8 1 0 -1.612431 -2.302920 -0.338066 9 6 0 -0.851540 0.543663 1.540825 10 1 0 0.201680 0.697242 1.900134 11 1 0 -1.531189 0.914471 2.358256 12 6 0 -1.118612 -0.934234 1.312921 13 1 0 -0.213501 -1.545977 1.573707 14 1 0 -1.943054 -1.264367 2.005359 15 6 0 0.366986 0.750312 -1.111419 16 6 0 1.503955 1.067440 -0.207470 17 6 0 0.247413 -0.647309 -1.159593 18 8 0 2.022417 -0.137997 0.308553 19 8 0 2.050094 2.095009 0.160009 20 6 0 1.297101 -1.203954 -0.263625 21 1 0 -0.199041 -1.247755 -1.955666 22 8 0 1.664314 -2.327978 0.037589 23 1 0 -0.016576 1.475632 -1.828406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150644 0.8993288 0.6891694 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 472.0760741372 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000596 -0.000371 0.009769 Ang= -1.12 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) = -0.454434475709E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 -0.005854342 -0.003424072 -0.013715690 2 6 0.004306743 -0.012235718 0.020659985 3 6 -0.003980560 0.012547877 0.024433010 4 6 -0.007329218 -0.000982426 -0.014423886 5 1 -0.003407946 -0.002663752 0.004860671 6 1 -0.004127116 0.000379111 0.004963028 7 1 0.001464782 0.000675054 -0.004281707 8 1 0.002477583 0.001452859 -0.002981595 9 6 0.001844436 0.002652933 -0.002681110 10 1 0.000262221 -0.000048582 -0.000325495 11 1 0.000185381 0.000964523 -0.000127224 12 6 0.000975133 -0.000258506 -0.000540188 13 1 0.000065224 0.000395466 0.000723266 14 1 0.000845165 -0.000806434 0.000041290 15 6 0.006342128 -0.005034776 0.000623511 16 6 0.001696248 0.000017397 -0.000425527 17 6 0.000024685 0.003845945 -0.006389057 18 8 0.000879678 0.000676061 -0.000367056 19 8 0.000360197 -0.000487003 0.000160304 20 6 0.000507177 0.000354014 -0.004596844 21 1 0.001705716 0.001552107 -0.003460649 22 8 0.000123329 0.000119878 0.001046205 23 1 0.000633358 0.000308042 -0.003195241 ------------------------------------------------------------------- Cartesian Forces: Max 0.024433010 RMS 0.005625513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013832576 RMS 0.002454162 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 --- -0.10864 -0.00027 0.00142 0.00448 0.00488 Eigenvalues --- 0.01021 0.01080 0.01243 0.01502 0.01537 Eigenvalues --- 0.02096 0.02175 0.02556 0.02986 0.03197 Eigenvalues --- 0.03346 0.03558 0.03632 0.03688 0.03738 Eigenvalues --- 0.03871 0.04111 0.04258 0.04544 0.04631 Eigenvalues --- 0.05095 0.05940 0.06481 0.06876 0.07113 Eigenvalues --- 0.07296 0.07843 0.09294 0.09817 0.11838 Eigenvalues --- 0.12612 0.13891 0.15920 0.16686 0.21022 Eigenvalues --- 0.24304 0.27719 0.28792 0.29545 0.31802 Eigenvalues --- 0.32224 0.32302 0.32473 0.32680 0.33568 Eigenvalues --- 0.34030 0.35110 0.36269 0.37247 0.38255 Eigenvalues --- 0.38700 0.39874 0.41128 0.48341 0.52019 Eigenvalues --- 0.73094 1.28756 1.29682 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 0.60611 0.51345 0.21993 -0.21572 -0.19843 D70 R18 A33 D74 D31 1 -0.13915 -0.13663 -0.11694 0.10149 0.08121 RFO step: Lambda0=1.136729082D-03 Lambda=-1.11691396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.07720441 RMS(Int)= 0.00360380 Iteration 2 RMS(Cart)= 0.00391647 RMS(Int)= 0.00188177 Iteration 3 RMS(Cart)= 0.00001194 RMS(Int)= 0.00188172 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60102 0.01381 0.00000 0.07652 0.07581 2.67683 R2 2.64603 0.00829 0.00000 -0.02935 -0.02840 2.61763 R3 2.07880 0.00126 0.00000 -0.00513 -0.00513 2.07367 R4 2.08579 -0.00009 0.00000 -0.00454 -0.00454 2.08125 R5 2.81439 0.00254 0.00000 0.00266 0.00314 2.81753 R6 4.13137 0.01156 0.00000 -0.11481 -0.11634 4.01504 R7 2.60356 0.01383 0.00000 0.06403 0.06566 2.66922 R8 2.08485 0.00072 0.00000 -0.00223 -0.00223 2.08262 R9 2.82412 0.00054 0.00000 -0.01320 -0.01368 2.81043 R10 4.09431 0.01052 0.00000 0.05552 0.05638 4.15069 R11 2.07923 0.00122 0.00000 -0.00546 -0.00546 2.07377 R12 2.12286 0.00022 0.00000 0.00106 0.00106 2.12392 R13 2.12761 0.00004 0.00000 0.00086 0.00086 2.12847 R14 2.87055 0.00468 0.00000 0.01267 0.01270 2.88324 R15 2.12245 -0.00004 0.00000 0.00024 0.00024 2.12268 R16 2.12807 0.00016 0.00000 0.00066 0.00066 2.12873 R17 2.80953 0.00179 0.00000 -0.01541 -0.01416 2.79537 R18 2.65233 -0.00075 0.00000 0.00776 0.00917 2.66150 R19 2.05909 0.00109 0.00000 0.00299 0.00299 2.06208 R20 2.66455 -0.00095 0.00000 0.00160 0.00007 2.66462 R21 2.30609 -0.00047 0.00000 0.00042 0.00042 2.30651 R22 2.81211 0.00072 0.00000 0.01019 0.01029 2.82240 R23 2.06455 -0.00033 0.00000 0.00271 0.00271 2.06726 R24 2.66561 -0.00046 0.00000 -0.00161 -0.00380 2.66180 R25 2.30594 0.00018 0.00000 0.00064 0.00064 2.30657 A1 2.06114 -0.00146 0.00000 0.00372 0.00197 2.06311 A2 2.09817 0.00160 0.00000 0.00477 0.00085 2.09902 A3 2.07465 0.00067 0.00000 0.03501 0.03108 2.10573 A4 2.09075 -0.00051 0.00000 -0.00232 -0.00265 2.08810 A5 2.08477 0.00066 0.00000 -0.01131 -0.01084 2.07394 A6 1.63445 0.00103 0.00000 -0.02319 -0.02354 1.61091 A7 2.01290 0.00081 0.00000 0.01608 0.01600 2.02890 A8 1.75355 -0.00040 0.00000 -0.02697 -0.02626 1.72730 A9 1.73493 -0.00279 0.00000 0.04474 0.04388 1.77881 A10 2.10535 -0.00091 0.00000 -0.00469 -0.00634 2.09901 A11 2.07627 0.00158 0.00000 0.01525 0.01363 2.08990 A12 1.58888 0.00064 0.00000 -0.02449 -0.02393 1.56496 A13 1.99328 0.00074 0.00000 0.02794 0.02761 2.02089 A14 1.73994 0.00033 0.00000 0.01102 0.01148 1.75142 A15 1.82592 -0.00402 0.00000 -0.06763 -0.06770 1.75822 A16 2.05562 -0.00187 0.00000 0.00778 0.00871 2.06432 A17 2.07497 0.00075 0.00000 0.04417 0.03995 2.11492 A18 2.09984 0.00196 0.00000 -0.00956 -0.01477 2.08507 A19 1.92229 -0.00029 0.00000 0.00254 0.00249 1.92478 A20 1.86841 -0.00098 0.00000 -0.00244 -0.00206 1.86636 A21 1.98096 0.00161 0.00000 0.00444 0.00389 1.98485 A22 1.86368 0.00012 0.00000 -0.00380 -0.00389 1.85979 A23 1.92393 -0.00072 0.00000 -0.00441 -0.00455 1.91938 A24 1.89993 0.00018 0.00000 0.00327 0.00375 1.90368 A25 1.96761 0.00135 0.00000 0.01607 0.01634 1.98395 A26 1.92536 -0.00018 0.00000 0.00528 0.00547 1.93084 A27 1.87395 -0.00040 0.00000 -0.00181 -0.00223 1.87172 A28 1.93200 -0.00082 0.00000 -0.00998 -0.01084 1.92116 A29 1.89830 0.00019 0.00000 0.00327 0.00381 1.90212 A30 1.86245 -0.00021 0.00000 -0.01428 -0.01425 1.84820 A31 1.62391 0.00027 0.00000 0.10262 0.10253 1.72645 A32 1.83210 0.00264 0.00000 0.04875 0.04417 1.87627 A33 1.57386 -0.00085 0.00000 -0.01164 -0.00909 1.56477 A34 1.87384 -0.00056 0.00000 0.01721 0.01413 1.88796 A35 2.12620 -0.00003 0.00000 -0.02009 -0.02459 2.10161 A36 2.22720 -0.00010 0.00000 -0.04319 -0.04497 2.18223 A37 1.89795 0.00087 0.00000 -0.00425 -0.00181 1.89614 A38 2.35315 0.00004 0.00000 0.00879 0.00742 2.36057 A39 2.03209 -0.00091 0.00000 -0.00453 -0.00588 2.02621 A40 1.89606 -0.00056 0.00000 -0.01214 -0.01426 1.88180 A41 1.75733 0.00056 0.00000 0.03797 0.03711 1.79444 A42 1.44620 0.00147 0.00000 0.15070 0.15509 1.60130 A43 1.86682 -0.00047 0.00000 -0.01987 -0.01911 1.84771 A44 2.22320 0.00066 0.00000 -0.03003 -0.03847 2.18473 A45 2.11927 -0.00085 0.00000 -0.02709 -0.03938 2.07989 A46 1.88444 -0.00103 0.00000 -0.00086 -0.00189 1.88255 A47 1.90102 0.00116 0.00000 0.00799 0.00885 1.90988 A48 2.35387 -0.00013 0.00000 -0.00333 -0.00378 2.35009 A49 2.02776 -0.00102 0.00000 -0.00474 -0.00513 2.02263 D1 -2.99326 0.00059 0.00000 -0.01181 -0.01146 -3.00471 D2 0.62315 -0.00188 0.00000 -0.02185 -0.02161 0.60155 D3 -1.17357 0.00063 0.00000 -0.05797 -0.05664 -1.23021 D4 -0.18717 0.00335 0.00000 0.13830 0.13813 -0.04904 D5 -2.85394 0.00088 0.00000 0.12826 0.12798 -2.72596 D6 1.63252 0.00339 0.00000 0.09213 0.09294 1.72547 D7 0.02552 -0.00048 0.00000 -0.00916 -0.00864 0.01688 D8 2.82528 0.00257 0.00000 0.12132 0.12455 2.94983 D9 -2.78518 -0.00338 0.00000 -0.15137 -0.15286 -2.93805 D10 0.01458 -0.00034 0.00000 -0.02089 -0.01968 -0.00510 D11 -0.61654 0.00061 0.00000 -0.00016 -0.00073 -0.61727 D12 -2.78622 0.00083 0.00000 -0.00290 -0.00286 -2.78907 D13 1.47385 0.00139 0.00000 0.01233 0.01247 1.48632 D14 2.97950 -0.00140 0.00000 -0.00533 -0.00595 2.97355 D15 0.80982 -0.00119 0.00000 -0.00807 -0.00808 0.80174 D16 -1.21330 -0.00062 0.00000 0.00716 0.00725 -1.20605 D17 1.12260 0.00032 0.00000 -0.00360 -0.00539 1.11721 D18 -1.04708 0.00054 0.00000 -0.00634 -0.00752 -1.05460 D19 -3.07020 0.00110 0.00000 0.00890 0.00781 -3.06239 D20 0.87118 0.00190 0.00000 0.11352 0.11230 0.98348 D21 2.82847 0.00144 0.00000 0.10408 0.10225 2.93072 D22 -1.34746 0.00077 0.00000 0.09709 0.09749 -1.24997 D23 2.98656 0.00156 0.00000 0.10018 0.09988 3.08643 D24 -1.33934 0.00109 0.00000 0.09074 0.08982 -1.24951 D25 0.76792 0.00043 0.00000 0.08375 0.08506 0.85299 D26 -1.23470 0.00146 0.00000 0.12278 0.12185 -1.11284 D27 0.72260 0.00100 0.00000 0.11334 0.11180 0.83439 D28 2.82986 0.00033 0.00000 0.10635 0.10704 2.93690 D29 3.00816 -0.00106 0.00000 -0.04640 -0.04626 2.96190 D30 0.21347 -0.00388 0.00000 -0.18982 -0.18818 0.02529 D31 -0.64441 0.00227 0.00000 0.04607 0.04581 -0.59860 D32 2.84408 -0.00056 0.00000 -0.09734 -0.09611 2.74797 D33 1.22950 -0.00171 0.00000 -0.04372 -0.04443 1.18507 D34 -1.56519 -0.00453 0.00000 -0.18713 -0.18635 -1.75154 D35 2.76023 -0.00118 0.00000 -0.06289 -0.06315 2.69708 D36 -1.50307 -0.00173 0.00000 -0.06744 -0.06761 -1.57069 D37 0.59368 -0.00119 0.00000 -0.06232 -0.06197 0.53171 D38 -0.86090 0.00145 0.00000 0.01491 0.01555 -0.84535 D39 1.15898 0.00090 0.00000 0.01037 0.01109 1.17007 D40 -3.02746 0.00144 0.00000 0.01548 0.01674 -3.01072 D41 1.02297 -0.00008 0.00000 0.00191 0.00162 1.02459 D42 3.04285 -0.00063 0.00000 -0.00264 -0.00284 3.04001 D43 -1.14359 -0.00010 0.00000 0.00248 0.00281 -1.14078 D44 -3.10743 -0.00079 0.00000 0.04553 0.04142 -3.06601 D45 -1.20714 -0.00090 0.00000 0.10159 0.10227 -1.10487 D46 1.04849 -0.00071 0.00000 0.06265 0.06097 1.10945 D47 1.05810 -0.00003 0.00000 0.05411 0.05162 1.10972 D48 2.95839 -0.00014 0.00000 0.11017 0.11247 3.07086 D49 -1.06917 0.00004 0.00000 0.07123 0.07117 -0.99800 D50 -1.00699 0.00037 0.00000 0.04211 0.03983 -0.96716 D51 0.89329 0.00026 0.00000 0.09817 0.10068 0.99397 D52 -3.13427 0.00045 0.00000 0.05923 0.05938 -3.07489 D53 0.02009 0.00049 0.00000 0.04095 0.04056 0.06065 D54 2.18612 0.00063 0.00000 0.05217 0.05154 2.23766 D55 -2.05618 0.00002 0.00000 0.03107 0.03044 -2.02574 D56 -2.14558 0.00023 0.00000 0.03774 0.03793 -2.10765 D57 0.02046 0.00038 0.00000 0.04896 0.04891 0.06937 D58 2.06134 -0.00023 0.00000 0.02786 0.02781 2.08915 D59 2.09888 0.00040 0.00000 0.04293 0.04303 2.14190 D60 -2.01828 0.00054 0.00000 0.05415 0.05401 -1.96427 D61 0.02261 -0.00007 0.00000 0.03305 0.03291 0.05552 D62 1.82910 0.00237 0.00000 0.09796 0.09778 1.92688 D63 -1.31198 0.00155 0.00000 0.07081 0.07069 -1.24129 D64 -0.03350 -0.00044 0.00000 0.00866 0.00851 -0.02499 D65 3.10861 -0.00126 0.00000 -0.01849 -0.01858 3.09003 D66 -2.84667 0.00153 0.00000 0.14664 0.14631 -2.70036 D67 0.29543 0.00071 0.00000 0.11949 0.11922 0.41466 D68 0.18849 -0.00072 0.00000 -0.11582 -0.11821 0.07028 D69 -1.69484 -0.00090 0.00000 -0.14487 -0.14573 -1.84057 D70 1.85203 0.00105 0.00000 0.06163 0.05802 1.91005 D71 1.90096 0.00034 0.00000 0.01912 0.01829 1.91925 D72 0.01763 0.00016 0.00000 -0.00993 -0.00924 0.00839 D73 -2.71869 0.00210 0.00000 0.19656 0.19451 -2.52417 D74 -1.59389 -0.00177 0.00000 -0.12251 -0.12164 -1.71553 D75 2.80597 -0.00195 0.00000 -0.15156 -0.14916 2.65680 D76 0.06965 0.00000 0.00000 0.05493 0.05458 0.12424 D77 0.03570 0.00050 0.00000 -0.00380 -0.00416 0.03153 D78 -3.10630 0.00115 0.00000 0.01771 0.01708 -3.08923 D79 -1.97585 0.00068 0.00000 0.01249 0.01435 -1.96150 D80 1.20324 0.00027 0.00000 0.01531 0.01649 1.21973 D81 0.00379 0.00014 0.00000 0.00816 0.00713 0.01091 D82 -3.10031 -0.00027 0.00000 0.01099 0.00926 -3.09105 D83 2.76943 -0.00125 0.00000 -0.18434 -0.18204 2.58739 D84 -0.33466 -0.00166 0.00000 -0.18152 -0.17991 -0.51457 D85 -0.02481 -0.00040 0.00000 -0.00256 -0.00173 -0.02654 D86 3.08717 -0.00007 0.00000 -0.00482 -0.00345 3.08372 Item Value Threshold Converged? Maximum Force 0.013833 0.000450 NO RMS Force 0.002454 0.000300 NO Maximum Displacement 0.345854 0.001800 NO RMS Displacement 0.076449 0.001200 NO Predicted change in Energy=-8.562700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446322 0.625054 -0.253925 2 6 0 -2.094902 0.389640 0.099291 3 6 0 -3.013869 2.953502 0.144795 4 6 0 -3.914465 1.928294 -0.219904 5 1 0 -4.045936 -0.173024 -0.709650 6 1 0 -4.888753 2.193346 -0.649756 7 1 0 -3.296866 4.011402 0.020982 8 1 0 -1.661473 -0.612805 -0.042871 9 6 0 -1.954160 2.680832 1.152010 10 1 0 -1.083750 3.375349 0.999524 11 1 0 -2.389190 2.928126 2.161084 12 6 0 -1.471169 1.233565 1.158416 13 1 0 -0.350976 1.200606 1.082088 14 1 0 -1.726617 0.766405 2.151117 15 6 0 -1.901354 2.621838 -1.719800 16 6 0 -0.788090 3.569433 -1.494251 17 6 0 -1.380723 1.313944 -1.675481 18 8 0 0.395048 2.832402 -1.281568 19 8 0 -0.674045 4.784527 -1.477064 20 6 0 0.080409 1.465021 -1.405375 21 1 0 -1.725609 0.477189 -2.289985 22 8 0 1.019537 0.691268 -1.309590 23 1 0 -2.779794 2.927360 -2.290526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416517 0.000000 3 C 2.401596 2.723961 0.000000 4 C 1.385189 2.404195 1.412491 0.000000 5 H 1.097338 2.185752 3.401530 2.161636 0.000000 6 H 2.167217 3.408817 2.173555 1.097389 2.512695 7 H 3.400774 3.816807 1.102075 2.186046 4.313276 8 H 2.182321 1.101348 3.818736 3.400661 2.514689 9 C 2.903347 2.525389 1.487216 2.508238 3.998224 10 H 3.836275 3.278308 2.152644 3.404985 4.928161 11 H 3.500563 3.283521 2.110992 2.999206 4.539059 12 C 2.503243 1.490972 2.523001 2.890002 3.478159 13 H 3.420141 2.159823 3.322975 3.863052 4.330117 14 H 2.959999 2.118390 3.235080 3.429053 3.800757 15 C 2.919395 2.886046 2.196453 2.604478 3.664818 16 C 4.156198 3.789224 2.831949 3.753868 5.023460 17 C 2.600402 2.124665 2.944269 2.985963 3.201134 18 O 4.548028 3.751494 3.697281 4.529508 5.392774 19 O 5.146144 4.880446 3.384945 4.498759 6.044492 20 C 3.803842 2.855247 3.767381 4.192729 4.493767 21 H 2.669880 2.419231 3.704038 3.343954 2.881693 22 O 4.589414 3.431567 4.847814 5.202117 5.173582 23 H 3.145253 3.552510 2.446684 2.563804 3.703332 6 7 8 9 10 6 H 0.000000 7 H 2.507852 0.000000 8 H 4.319506 4.905291 0.000000 9 C 3.477908 2.202839 3.515886 0.000000 10 H 4.312228 2.501998 4.162418 1.123930 0.000000 11 H 3.832564 2.564644 4.233815 1.126338 1.803719 12 C 3.983786 3.513305 2.210970 1.525747 2.182334 13 H 4.957443 4.207706 2.504276 2.183153 2.296363 14 H 4.458717 4.187262 2.592305 2.171410 2.923360 15 C 3.202055 2.628434 3.651377 2.872901 2.937853 16 C 4.407066 2.963989 4.512253 3.025232 2.518729 17 C 3.759220 3.718316 2.540984 3.192478 3.390167 18 O 5.359677 4.088632 4.199179 3.385861 2.772186 19 O 5.016216 3.117860 5.671254 3.602256 2.878737 20 C 5.078778 4.463691 3.034457 3.486815 3.284533 21 H 3.954874 4.505561 2.498344 4.093361 4.430822 22 O 6.131844 5.605805 3.239291 4.342892 4.118266 23 H 2.771031 2.604915 4.339973 3.548732 3.728497 11 12 13 14 15 11 H 0.000000 12 C 2.172474 0.000000 13 H 2.881471 1.123274 0.000000 14 H 2.261005 1.126475 1.795478 0.000000 15 C 3.923399 3.224359 3.503448 4.296180 0.000000 16 C 4.041815 3.599934 3.527029 4.693241 1.479245 17 C 4.282735 2.836479 2.945744 3.881017 1.408406 18 O 4.428656 3.463029 2.967521 4.533556 2.347306 19 O 4.429905 4.493383 4.415667 5.515152 2.498485 20 C 4.578124 3.005659 2.538401 4.049943 2.316133 21 H 5.124397 3.539536 3.712657 4.450509 2.226099 22 O 5.354300 3.548064 2.803186 4.418540 3.525192 23 H 4.468714 4.059143 4.500596 5.050456 1.091205 16 17 18 19 20 16 C 0.000000 17 C 2.339079 0.000000 18 O 1.410058 2.369440 0.000000 19 O 1.220555 3.547352 2.234272 0.000000 20 C 2.278320 1.493549 1.408566 3.404917 0.000000 21 H 3.327779 1.093947 3.325826 4.507747 2.240546 22 O 3.403740 2.506562 2.230522 4.432949 1.220586 23 H 2.239017 2.222339 3.332661 2.923177 3.332069 21 22 23 21 H 0.000000 22 O 2.922813 0.000000 23 H 2.667329 4.516332 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 -2.288799 -0.606917 -0.775414 2 6 0 -1.399392 -1.352663 0.036583 3 6 0 -1.349081 1.364386 0.223865 4 6 0 -2.268961 0.774181 -0.670903 5 1 0 -2.843358 -1.098789 -1.584534 6 1 0 -2.800489 1.406269 -1.393541 7 1 0 -1.184301 2.454014 0.212538 8 1 0 -1.301579 -2.438733 -0.117860 9 6 0 -1.008007 0.671613 1.494907 10 1 0 0.011049 0.986745 1.849076 11 1 0 -1.742199 1.029126 2.270655 12 6 0 -1.080561 -0.849661 1.403453 13 1 0 -0.124870 -1.304539 1.779600 14 1 0 -1.890776 -1.219980 2.092918 15 6 0 0.305258 0.701783 -1.060085 16 6 0 1.439257 1.144268 -0.219597 17 6 0 0.292432 -0.706491 -1.074451 18 8 0 2.088223 0.004488 0.298098 19 8 0 1.922398 2.222526 0.086488 20 6 0 1.436368 -1.134045 -0.214628 21 1 0 0.008486 -1.325442 -1.930602 22 8 0 1.922764 -2.210418 0.093056 23 1 0 -0.070112 1.339840 -1.861777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143400 0.8670338 0.6690977 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 469.2833151636 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998490 0.034566 0.006587 -0.042176 Ang= 6.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486578271316E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 0.013247270 -0.004377097 0.004311340 2 6 -0.011135025 0.007649362 -0.008482838 3 6 -0.004177724 -0.012687587 -0.008640762 4 6 0.008928494 0.012922149 0.002279278 5 1 -0.000804895 -0.001588027 0.001013362 6 1 -0.002227437 -0.000570000 0.000965143 7 1 0.000668269 -0.000732605 -0.002021607 8 1 0.000738703 0.000386981 -0.000559283 9 6 0.000222414 -0.002709721 -0.000433153 10 1 -0.000117124 -0.000095032 -0.000849837 11 1 0.000765818 -0.000008262 0.000439193 12 6 -0.001225500 0.000937233 -0.000103088 13 1 -0.000005369 0.000276697 -0.002005161 14 1 -0.000306017 0.000039476 0.000015934 15 6 -0.014013883 0.010834047 0.005526234 16 6 0.002903167 0.000005600 -0.000238684 17 6 0.006321187 -0.008367372 0.006467279 18 8 0.000641883 -0.000415639 0.001063104 19 8 -0.000275931 0.000447875 0.001279609 20 6 0.001666867 -0.001976837 -0.000879035 21 1 -0.000647807 -0.000707493 0.000776348 22 8 -0.000516346 -0.000470042 0.001500014 23 1 -0.000651015 0.001206291 -0.001423390 ------------------------------------------------------------------- Cartesian Forces: Max 0.014013883 RMS 0.004706923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011811865 RMS 0.002083288 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 --- -0.10988 -0.00028 0.00145 0.00480 0.00681 Eigenvalues --- 0.01005 0.01230 0.01343 0.01462 0.01650 Eigenvalues --- 0.02077 0.02147 0.02520 0.03000 0.03077 Eigenvalues --- 0.03488 0.03554 0.03647 0.03662 0.03729 Eigenvalues --- 0.03888 0.04065 0.04176 0.04372 0.04705 Eigenvalues --- 0.04841 0.05896 0.06451 0.06622 0.07112 Eigenvalues --- 0.07285 0.07741 0.09267 0.09755 0.11803 Eigenvalues --- 0.12579 0.13862 0.15874 0.16682 0.21131 Eigenvalues --- 0.24245 0.27861 0.28766 0.29660 0.31823 Eigenvalues --- 0.32224 0.32308 0.32507 0.32680 0.33565 Eigenvalues --- 0.34031 0.35128 0.36290 0.37242 0.38260 Eigenvalues --- 0.38746 0.39887 0.41129 0.48885 0.52347 Eigenvalues --- 0.73145 1.28756 1.29687 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 0.61461 0.50655 0.21968 -0.21195 -0.19970 R18 D70 D74 A33 D83 1 -0.13787 -0.13355 0.11262 -0.11159 0.07875 RFO step: Lambda0=1.249800139D-04 Lambda=-7.05214135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.12474637 RMS(Int)= 0.00517666 Iteration 2 RMS(Cart)= 0.00728426 RMS(Int)= 0.00150373 Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00150362 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00150362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67683 -0.01181 0.00000 -0.05309 -0.05199 2.62484 R2 2.61763 0.00515 0.00000 0.04880 0.04852 2.66615 R3 2.07367 0.00117 0.00000 0.00190 0.00190 2.07557 R4 2.08125 0.00001 0.00000 0.00403 0.00403 2.08528 R5 2.81753 -0.00356 0.00000 0.00664 0.00684 2.82437 R6 4.01504 -0.00760 0.00000 -0.08388 -0.08175 3.93329 R7 2.66922 -0.01156 0.00000 -0.05888 -0.06023 2.60899 R8 2.08262 -0.00065 0.00000 0.00186 0.00186 2.08448 R9 2.81043 -0.00092 0.00000 -0.00107 -0.00114 2.80929 R10 4.15069 -0.00892 0.00000 0.03812 0.03612 4.18682 R11 2.07377 0.00146 0.00000 0.00220 0.00220 2.07596 R12 2.12392 -0.00003 0.00000 0.00332 0.00332 2.12724 R13 2.12847 0.00010 0.00000 -0.00242 -0.00242 2.12605 R14 2.88324 -0.00451 0.00000 -0.00293 -0.00289 2.88035 R15 2.12268 0.00012 0.00000 0.00206 0.00206 2.12474 R16 2.12873 0.00007 0.00000 -0.00161 -0.00161 2.12712 R17 2.79537 0.00249 0.00000 0.00316 0.00269 2.79806 R18 2.66150 0.00760 0.00000 0.00990 0.01021 2.67171 R19 2.06208 0.00161 0.00000 0.00697 0.00697 2.06905 R20 2.66462 0.00278 0.00000 0.00388 0.00361 2.66823 R21 2.30651 0.00044 0.00000 0.00013 0.00013 2.30664 R22 2.82240 0.00009 0.00000 -0.00066 -0.00018 2.82222 R23 2.06726 0.00031 0.00000 0.00189 0.00189 2.06916 R24 2.66180 0.00150 0.00000 -0.00157 -0.00127 2.66053 R25 2.30657 0.00002 0.00000 -0.00037 -0.00037 2.30620 A1 2.06311 0.00056 0.00000 -0.01474 -0.01496 2.04816 A2 2.09902 -0.00066 0.00000 0.01419 0.01383 2.11285 A3 2.10573 0.00016 0.00000 0.00808 0.00767 2.11340 A4 2.08810 0.00046 0.00000 0.01378 0.01375 2.10185 A5 2.07394 -0.00019 0.00000 0.01164 0.01321 2.08715 A6 1.61091 0.00287 0.00000 0.07593 0.07636 1.68726 A7 2.02890 -0.00035 0.00000 -0.02207 -0.02357 2.00533 A8 1.72730 -0.00068 0.00000 -0.03515 -0.03540 1.69190 A9 1.77881 -0.00200 0.00000 -0.04709 -0.04995 1.72886 A10 2.09901 0.00061 0.00000 0.00025 -0.00036 2.09865 A11 2.08990 -0.00071 0.00000 0.02897 0.03233 2.12223 A12 1.56496 0.00289 0.00000 0.09394 0.09368 1.65863 A13 2.02089 0.00019 0.00000 -0.00371 -0.00850 2.01240 A14 1.75142 -0.00147 0.00000 -0.01429 -0.01373 1.73768 A15 1.75822 -0.00172 0.00000 -0.14334 -0.14616 1.61206 A16 2.06432 -0.00024 0.00000 0.00461 0.00181 2.06613 A17 2.11492 -0.00068 0.00000 -0.01820 -0.01766 2.09727 A18 2.08507 0.00108 0.00000 0.02318 0.02407 2.10914 A19 1.92478 -0.00079 0.00000 -0.01944 -0.01864 1.90615 A20 1.86636 0.00081 0.00000 0.02287 0.02286 1.88922 A21 1.98485 0.00023 0.00000 -0.01365 -0.01505 1.96980 A22 1.85979 0.00008 0.00000 0.00243 0.00235 1.86214 A23 1.91938 0.00047 0.00000 0.00330 0.00183 1.92121 A24 1.90368 -0.00080 0.00000 0.00637 0.00828 1.91196 A25 1.98395 0.00023 0.00000 0.00181 0.00022 1.98417 A26 1.93084 -0.00106 0.00000 -0.01470 -0.01464 1.91620 A27 1.87172 0.00027 0.00000 0.00333 0.00420 1.87591 A28 1.92116 0.00055 0.00000 -0.00329 -0.00355 1.91761 A29 1.90212 -0.00059 0.00000 0.00515 0.00627 1.90838 A30 1.84820 0.00063 0.00000 0.00882 0.00861 1.85681 A31 1.72645 0.00024 0.00000 0.01102 0.01240 1.73885 A32 1.87627 -0.00117 0.00000 0.01181 0.00642 1.88269 A33 1.56477 0.00095 0.00000 -0.03325 -0.03109 1.53368 A34 1.88796 -0.00218 0.00000 -0.01024 -0.00913 1.87883 A35 2.10161 0.00164 0.00000 0.06149 0.06117 2.16279 A36 2.18223 0.00063 0.00000 -0.04105 -0.04140 2.14083 A37 1.89614 -0.00022 0.00000 0.00448 0.00371 1.89986 A38 2.36057 0.00005 0.00000 0.00121 0.00148 2.36205 A39 2.02621 0.00020 0.00000 -0.00520 -0.00493 2.02128 A40 1.88180 -0.00083 0.00000 -0.01170 -0.01570 1.86610 A41 1.79444 -0.00107 0.00000 -0.08675 -0.08434 1.71009 A42 1.60130 0.00038 0.00000 0.09239 0.09409 1.69539 A43 1.84771 0.00147 0.00000 0.00839 0.00705 1.85476 A44 2.18473 -0.00071 0.00000 -0.03269 -0.03258 2.15216 A45 2.07989 0.00005 0.00000 0.01978 0.02114 2.10102 A46 1.88255 0.00195 0.00000 0.00243 0.00248 1.88503 A47 1.90988 -0.00102 0.00000 -0.00410 -0.00376 1.90611 A48 2.35009 0.00003 0.00000 -0.00077 -0.00148 2.34861 A49 2.02263 0.00102 0.00000 0.00647 0.00574 2.02838 D1 -3.00471 0.00014 0.00000 0.00659 0.00667 -2.99805 D2 0.60155 0.00044 0.00000 0.00448 0.00464 0.60619 D3 -1.23021 0.00112 0.00000 0.01269 0.01430 -1.21591 D4 -0.04904 0.00053 0.00000 0.05255 0.05213 0.00309 D5 -2.72596 0.00082 0.00000 0.05045 0.05010 -2.67586 D6 1.72547 0.00151 0.00000 0.05866 0.05976 1.78523 D7 0.01688 -0.00023 0.00000 -0.01907 -0.01882 -0.00194 D8 2.94983 0.00080 0.00000 0.03616 0.03488 2.98471 D9 -2.93805 -0.00053 0.00000 -0.06589 -0.06498 -3.00303 D10 -0.00510 0.00050 0.00000 -0.01065 -0.01127 -0.01637 D11 -0.61727 -0.00005 0.00000 -0.01739 -0.01831 -0.63558 D12 -2.78907 -0.00012 0.00000 -0.00277 -0.00242 -2.79150 D13 1.48632 -0.00047 0.00000 -0.00749 -0.00736 1.47896 D14 2.97355 0.00001 0.00000 -0.02844 -0.02937 2.94418 D15 0.80174 -0.00005 0.00000 -0.01383 -0.01349 0.78826 D16 -1.20605 -0.00040 0.00000 -0.01855 -0.01842 -1.22447 D17 1.11721 0.00209 0.00000 0.04796 0.04578 1.16299 D18 -1.05460 0.00202 0.00000 0.06257 0.06167 -0.99293 D19 -3.06239 0.00167 0.00000 0.05785 0.05674 -3.00565 D20 0.98348 -0.00151 0.00000 0.09955 0.09972 1.08320 D21 2.93072 -0.00064 0.00000 0.06677 0.06844 2.99916 D22 -1.24997 -0.00066 0.00000 0.09869 0.09796 -1.15200 D23 3.08643 -0.00054 0.00000 0.12443 0.12368 -3.07307 D24 -1.24951 0.00033 0.00000 0.09165 0.09241 -1.15711 D25 0.85299 0.00031 0.00000 0.12356 0.12193 0.97491 D26 -1.11284 -0.00174 0.00000 0.07515 0.07605 -1.03680 D27 0.83439 -0.00087 0.00000 0.04237 0.04477 0.87917 D28 2.93690 -0.00089 0.00000 0.07429 0.07429 3.01119 D29 2.96190 0.00005 0.00000 -0.03137 -0.03192 2.92998 D30 0.02529 -0.00075 0.00000 -0.08059 -0.08087 -0.05558 D31 -0.59860 0.00036 0.00000 0.03710 0.03715 -0.56145 D32 2.74797 -0.00044 0.00000 -0.01212 -0.01180 2.73618 D33 1.18507 -0.00002 0.00000 -0.07065 -0.07276 1.11231 D34 -1.75154 -0.00082 0.00000 -0.11987 -0.12171 -1.87325 D35 2.69708 0.00022 0.00000 -0.06823 -0.06979 2.62728 D36 -1.57069 0.00036 0.00000 -0.06265 -0.06419 -1.63488 D37 0.53171 0.00005 0.00000 -0.04728 -0.04740 0.48431 D38 -0.84535 0.00063 0.00000 -0.00225 -0.00263 -0.84798 D39 1.17007 0.00076 0.00000 0.00333 0.00297 1.17304 D40 -3.01072 0.00045 0.00000 0.01870 0.01976 -2.99096 D41 1.02459 -0.00199 0.00000 -0.10103 -0.09693 0.92766 D42 3.04001 -0.00185 0.00000 -0.09545 -0.09133 2.94868 D43 -1.14078 -0.00216 0.00000 -0.08008 -0.07454 -1.21532 D44 -3.06601 0.00327 0.00000 0.15157 0.15350 -2.91251 D45 -1.10487 0.00064 0.00000 0.14841 0.15059 -0.95429 D46 1.10945 0.00142 0.00000 0.09411 0.09595 1.20540 D47 1.10972 0.00219 0.00000 0.13314 0.13440 1.24412 D48 3.07086 -0.00044 0.00000 0.12998 0.13149 -3.08084 D49 -0.99800 0.00034 0.00000 0.07567 0.07685 -0.92115 D50 -0.96716 0.00300 0.00000 0.18663 0.18408 -0.78309 D51 0.99397 0.00036 0.00000 0.18347 0.18116 1.17514 D52 -3.07489 0.00114 0.00000 0.12917 0.12652 -2.94836 D53 0.06065 -0.00009 0.00000 0.03465 0.03537 0.09602 D54 2.23766 -0.00089 0.00000 0.01394 0.01351 2.25117 D55 -2.02574 -0.00016 0.00000 0.02566 0.02547 -2.00027 D56 -2.10765 0.00042 0.00000 0.06779 0.06911 -2.03854 D57 0.06937 -0.00038 0.00000 0.04708 0.04725 0.11662 D58 2.08915 0.00034 0.00000 0.05880 0.05921 2.14837 D59 2.14190 0.00052 0.00000 0.05929 0.06036 2.20227 D60 -1.96427 -0.00028 0.00000 0.03859 0.03850 -1.92576 D61 0.05552 0.00045 0.00000 0.05030 0.05047 0.10598 D62 1.92688 -0.00194 0.00000 0.04911 0.04484 1.97172 D63 -1.24129 -0.00068 0.00000 0.07378 0.07047 -1.17082 D64 -0.02499 -0.00011 0.00000 0.03467 0.03547 0.01048 D65 3.09003 0.00116 0.00000 0.05934 0.06110 -3.13206 D66 -2.70036 -0.00033 0.00000 0.02935 0.02847 -2.67189 D67 0.41466 0.00093 0.00000 0.05402 0.05410 0.46876 D68 0.07028 0.00041 0.00000 -0.13742 -0.13601 -0.06573 D69 -1.84057 0.00131 0.00000 -0.03829 -0.03828 -1.87885 D70 1.91005 -0.00014 0.00000 -0.04117 -0.04173 1.86832 D71 1.91925 -0.00074 0.00000 -0.12414 -0.12308 1.79617 D72 0.00839 0.00016 0.00000 -0.02501 -0.02535 -0.01696 D73 -2.52417 -0.00129 0.00000 -0.02789 -0.02879 -2.55297 D74 -1.71553 -0.00022 0.00000 -0.08360 -0.08206 -1.79758 D75 2.65680 0.00069 0.00000 0.01554 0.01567 2.67248 D76 0.12424 -0.00076 0.00000 0.01266 0.01223 0.13647 D77 0.03153 0.00008 0.00000 -0.02924 -0.03045 0.00108 D78 -3.08923 -0.00091 0.00000 -0.04865 -0.05054 -3.13977 D79 -1.96150 0.00065 0.00000 0.05247 0.05445 -1.90705 D80 1.21973 -0.00042 0.00000 -0.00176 0.00002 1.21974 D81 0.01091 -0.00015 0.00000 0.00749 0.00726 0.01818 D82 -3.09105 -0.00123 0.00000 -0.04674 -0.04717 -3.13822 D83 2.58739 0.00083 0.00000 -0.01150 -0.01171 2.57568 D84 -0.51457 -0.00025 0.00000 -0.06573 -0.06615 -0.58071 D85 -0.02654 0.00005 0.00000 0.01398 0.01480 -0.01174 D86 3.08372 0.00089 0.00000 0.05673 0.05789 -3.14158 Item Value Threshold Converged? Maximum Force 0.011812 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.664492 0.001800 NO RMS Displacement 0.125963 0.001200 NO Predicted change in Energy=-5.085920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446011 0.571646 -0.225449 2 6 0 -2.091117 0.424357 0.042703 3 6 0 -3.125452 2.923092 0.115626 4 6 0 -3.976210 1.878510 -0.186312 5 1 0 -4.047667 -0.273962 -0.585052 6 1 0 -5.001189 2.068979 -0.532657 7 1 0 -3.449898 3.966090 -0.038102 8 1 0 -1.594851 -0.550071 -0.105219 9 6 0 -1.969984 2.745949 1.034065 10 1 0 -1.151987 3.462335 0.742780 11 1 0 -2.297218 3.033562 2.071345 12 6 0 -1.435866 1.318423 1.045247 13 1 0 -0.323747 1.325169 0.879886 14 1 0 -1.602971 0.865794 2.062219 15 6 0 -1.854785 2.664350 -1.680814 16 6 0 -0.709449 3.521838 -1.299640 17 6 0 -1.399976 1.325852 -1.701396 18 8 0 0.426842 2.706211 -1.106653 19 8 0 -0.540740 4.718128 -1.125430 20 6 0 0.050907 1.371497 -1.350318 21 1 0 -1.776773 0.573456 -2.401995 22 8 0 0.928400 0.532705 -1.224682 23 1 0 -2.703328 3.009365 -2.280594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389006 0.000000 3 C 2.397580 2.705336 0.000000 4 C 1.410864 2.391774 1.380619 0.000000 5 H 1.098343 2.170210 3.400381 2.190260 0.000000 6 H 2.180587 3.391804 2.160595 1.098551 2.530084 7 H 3.399612 3.794296 1.103060 2.157999 4.316772 8 H 2.167833 1.103482 3.801892 3.402272 2.514514 9 C 2.914211 2.527303 1.486612 2.503340 4.007264 10 H 3.815246 3.255977 2.139782 3.368672 4.909992 11 H 3.557530 3.311468 2.126737 3.041410 4.589143 12 C 2.492595 1.494591 2.508757 2.878156 3.466276 13 H 3.396777 2.153122 3.314665 3.844925 4.309390 14 H 2.952414 2.124053 3.215532 3.422535 3.779369 15 C 3.004912 2.836182 2.215568 2.711370 3.826631 16 C 4.164888 3.647640 2.863310 3.822533 5.105138 17 C 2.633155 2.081406 2.971535 3.039391 3.288753 18 O 4.509088 3.587198 3.762951 4.573728 5.401363 19 O 5.142361 4.712183 3.382766 4.554978 6.124664 20 C 3.759459 2.725041 3.826970 4.222517 4.482352 21 H 2.742938 2.469330 3.698398 3.383777 3.029250 22 O 4.487255 3.276505 4.893271 5.190820 5.081445 23 H 3.273786 3.529132 2.434647 2.699089 3.932219 6 7 8 9 10 6 H 0.000000 7 H 2.500024 0.000000 8 H 4.318017 4.882767 0.000000 9 C 3.478665 2.197370 3.507483 0.000000 10 H 4.287719 2.478697 4.124880 1.125689 0.000000 11 H 3.875913 2.578381 4.251256 1.125058 1.805682 12 C 3.970471 3.498587 2.200027 1.524217 2.183675 13 H 4.942367 4.194042 2.470356 2.180019 2.296140 14 H 4.441725 4.175443 2.588924 2.174116 2.947258 15 C 3.401851 2.633898 3.589230 2.718547 2.646604 16 C 4.595443 3.049409 4.334861 2.763536 2.090659 17 C 3.858358 3.733575 2.470799 3.134379 3.255772 18 O 5.495367 4.214049 3.961500 3.213880 2.546532 19 O 5.221587 3.195472 5.468629 3.255096 2.332562 20 C 5.165146 4.550765 2.819790 3.414440 3.193684 21 H 4.015953 4.460639 2.563316 4.069836 4.315737 22 O 6.164338 5.689077 2.965198 4.289640 4.096541 23 H 3.036409 2.549796 4.316314 3.405018 3.428211 11 12 13 14 15 11 H 0.000000 12 C 2.176352 0.000000 13 H 2.869281 1.124366 0.000000 14 H 2.276242 1.125624 1.801486 0.000000 15 C 3.796152 3.068945 3.270270 4.160350 0.000000 16 C 3.758053 3.298669 3.118406 4.376648 1.480667 17 C 4.237322 2.746888 2.796656 3.797060 1.413807 18 O 4.198492 3.166435 2.533179 4.189155 2.353133 19 O 4.017754 4.131717 3.947221 5.111743 2.500634 20 C 4.470340 2.819937 2.261929 3.825763 2.326448 21 H 5.131643 3.543257 3.667028 4.477151 2.213148 22 O 5.246208 3.370413 2.573922 4.162032 3.535263 23 H 4.370914 3.940427 4.299716 4.966458 1.094896 16 17 18 19 20 16 C 0.000000 17 C 2.336791 0.000000 18 O 1.411966 2.365665 0.000000 19 O 1.220624 3.546486 2.232573 0.000000 20 C 2.281376 1.493453 1.407892 3.405960 0.000000 21 H 3.323752 1.094950 3.329035 4.509513 2.254620 22 O 3.409264 2.505529 2.233745 4.436890 1.220389 23 H 2.280450 2.206448 3.356784 2.988488 3.336741 21 22 23 21 H 0.000000 22 O 2.950540 0.000000 23 H 2.609003 4.520868 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 -2.286442 -0.878043 -0.526566 2 6 0 -1.218232 -1.384617 0.202577 3 6 0 -1.509068 1.302924 0.095898 4 6 0 -2.429333 0.524641 -0.577522 5 1 0 -2.911135 -1.534678 -1.147007 6 1 0 -3.163369 0.980444 -1.255940 7 1 0 -1.466545 2.390940 -0.080608 8 1 0 -0.977721 -2.460982 0.167016 9 6 0 -0.867731 0.837784 1.353812 10 1 0 0.157275 1.295396 1.438251 11 1 0 -1.468583 1.228676 2.220954 12 6 0 -0.771772 -0.680782 1.443178 13 1 0 0.281720 -0.983043 1.694158 14 1 0 -1.417214 -1.045939 2.289993 15 6 0 0.221344 0.663144 -1.130925 16 6 0 1.325292 1.182701 -0.292036 17 6 0 0.281892 -0.748849 -1.092675 18 8 0 2.050938 0.091704 0.234095 19 8 0 1.725532 2.290735 0.027323 20 6 0 1.455541 -1.094269 -0.236151 21 1 0 0.008553 -1.385613 -1.940455 22 8 0 1.969643 -2.138207 0.131600 23 1 0 -0.220831 1.213140 -1.968051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401958 0.9046998 0.6834136 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 473.1621957191 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998396 0.038616 -0.027416 -0.031034 Ang= 6.49 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) = -0.444535559516E-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 -0.013845846 0.016239933 0.000047195 2 6 0.012465224 -0.002062350 -0.000052145 3 6 0.009445557 0.010026157 -0.001399202 4 6 -0.001120318 -0.023067846 -0.004039734 5 1 -0.000688563 0.000906930 -0.000862183 6 1 -0.000642304 -0.000477331 -0.000468176 7 1 0.000046330 0.000087242 -0.000556032 8 1 -0.000497020 -0.001271589 0.000576530 9 6 -0.001299512 -0.004932995 0.003853502 10 1 -0.000825254 -0.000176089 0.010014316 11 1 0.000130382 -0.000392575 0.000000990 12 6 -0.001239342 0.000551852 0.003176143 13 1 -0.000252939 0.000212402 0.003523293 14 1 -0.000297133 0.000213272 -0.000158378 15 6 -0.011241300 -0.001506947 -0.003717900 16 6 0.000803310 0.000321241 -0.008577778 17 6 0.002054886 0.002685267 -0.000188170 18 8 0.000881755 -0.000353664 -0.001000151 19 8 0.000923211 0.002711453 -0.001937988 20 6 0.001275327 -0.001315085 -0.002434221 21 1 -0.000195707 -0.002690467 0.003699616 22 8 0.000811933 -0.000218740 -0.001092448 23 1 0.003307324 0.004509928 0.001592924 ------------------------------------------------------------------- Cartesian Forces: Max 0.023067846 RMS 0.005159247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018671212 RMS 0.003987394 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 --- -0.10933 -0.01589 0.00142 0.00649 0.00693 Eigenvalues --- 0.01054 0.01242 0.01350 0.01504 0.01850 Eigenvalues --- 0.02123 0.02221 0.02689 0.02962 0.03058 Eigenvalues --- 0.03477 0.03591 0.03645 0.03719 0.03850 Eigenvalues --- 0.03974 0.04113 0.04274 0.04608 0.04778 Eigenvalues --- 0.05695 0.06167 0.06451 0.07039 0.07284 Eigenvalues --- 0.07598 0.08540 0.09444 0.10374 0.11792 Eigenvalues --- 0.12548 0.13798 0.15818 0.16716 0.23106 Eigenvalues --- 0.24330 0.27914 0.28741 0.29613 0.31861 Eigenvalues --- 0.32229 0.32308 0.32555 0.32677 0.33565 Eigenvalues --- 0.34035 0.35156 0.36371 0.37230 0.38252 Eigenvalues --- 0.38756 0.39866 0.41138 0.48978 0.52462 Eigenvalues --- 0.73080 1.28758 1.29691 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 0.62015 0.50521 0.21570 -0.20636 -0.20139 R18 D70 D74 A33 A42 1 -0.13592 -0.12511 0.11955 -0.10669 -0.08323 RFO step: Lambda0=1.222950543D-04 Lambda=-2.31395940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.11714976 RMS(Int)= 0.00444397 Iteration 2 RMS(Cart)= 0.00574567 RMS(Int)= 0.00116593 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00116585 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62484 0.00834 0.00000 0.01134 0.01097 2.63581 R2 2.66615 -0.01867 0.00000 -0.04383 -0.04487 2.62127 R3 2.07557 -0.00004 0.00000 0.00084 0.00084 2.07641 R4 2.08528 0.00082 0.00000 0.00018 0.00018 2.08546 R5 2.82437 0.00376 0.00000 0.00536 0.00472 2.82909 R6 3.93329 0.00490 0.00000 0.00982 0.00920 3.94249 R7 2.60899 0.01026 0.00000 0.01435 0.01373 2.62272 R8 2.08448 0.00015 0.00000 -0.00201 -0.00201 2.08247 R9 2.80929 0.00779 0.00000 0.00630 0.00768 2.81697 R10 4.18682 0.00728 0.00000 0.07507 0.07563 4.26245 R11 2.07596 0.00066 0.00000 0.00189 0.00189 2.07785 R12 2.12724 -0.00330 0.00000 -0.00690 -0.00690 2.12034 R13 2.12605 -0.00014 0.00000 -0.00051 -0.00051 2.12554 R14 2.88035 -0.00053 0.00000 -0.00482 -0.00392 2.87644 R15 2.12474 -0.00077 0.00000 -0.00244 -0.00244 2.12230 R16 2.12712 -0.00018 0.00000 -0.00035 -0.00035 2.12677 R17 2.79806 0.00108 0.00000 0.00536 0.00514 2.80320 R18 2.67171 0.00732 0.00000 0.01433 0.01471 2.68642 R19 2.06905 -0.00201 0.00000 -0.01041 -0.01041 2.05864 R20 2.66823 0.00016 0.00000 -0.00080 -0.00107 2.66716 R21 2.30664 0.00251 0.00000 0.00151 0.00151 2.30815 R22 2.82222 0.00123 0.00000 0.00002 0.00032 2.82253 R23 2.06916 -0.00045 0.00000 -0.00153 -0.00153 2.06763 R24 2.66053 -0.00087 0.00000 -0.00483 -0.00479 2.65574 R25 2.30620 0.00062 0.00000 0.00038 0.00038 2.30658 A1 2.04816 0.00246 0.00000 -0.00347 -0.00422 2.04393 A2 2.11285 -0.00004 0.00000 0.00307 0.00338 2.11623 A3 2.11340 -0.00239 0.00000 0.00326 0.00340 2.11681 A4 2.10185 0.00051 0.00000 0.00610 0.00377 2.10562 A5 2.08715 -0.00209 0.00000 -0.01493 -0.01236 2.07479 A6 1.68726 -0.00967 0.00000 -0.08609 -0.08569 1.60157 A7 2.00533 0.00024 0.00000 0.00341 0.00333 2.00866 A8 1.69190 -0.00060 0.00000 -0.01478 -0.01464 1.67726 A9 1.72886 0.01387 0.00000 0.11807 0.11596 1.84482 A10 2.09865 0.00066 0.00000 -0.01123 -0.01290 2.08574 A11 2.12223 -0.00334 0.00000 -0.01113 -0.00990 2.11233 A12 1.65863 -0.00881 0.00000 -0.04465 -0.04442 1.61421 A13 2.01240 0.00150 0.00000 0.02283 0.02338 2.03578 A14 1.73768 -0.00214 0.00000 -0.03078 -0.03112 1.70657 A15 1.61206 0.01486 0.00000 0.07649 0.07481 1.68687 A16 2.06613 0.00132 0.00000 0.00954 0.00844 2.07457 A17 2.09727 -0.00110 0.00000 -0.00916 -0.00906 2.08820 A18 2.10914 -0.00007 0.00000 0.00532 0.00548 2.11462 A19 1.90615 0.00431 0.00000 0.02202 0.02191 1.92806 A20 1.88922 -0.00023 0.00000 0.00801 0.00814 1.89736 A21 1.96980 -0.00117 0.00000 -0.00727 -0.00738 1.96242 A22 1.86214 -0.00254 0.00000 -0.02576 -0.02578 1.83636 A23 1.92121 -0.00219 0.00000 -0.01294 -0.01312 1.90809 A24 1.91196 0.00176 0.00000 0.01517 0.01548 1.92745 A25 1.98417 -0.00080 0.00000 0.00024 -0.00223 1.98194 A26 1.91620 0.00368 0.00000 0.01905 0.02001 1.93621 A27 1.87591 -0.00178 0.00000 -0.01685 -0.01622 1.85969 A28 1.91761 -0.00213 0.00000 -0.01516 -0.01467 1.90294 A29 1.90838 0.00187 0.00000 0.01347 0.01444 1.92283 A30 1.85681 -0.00083 0.00000 -0.00074 -0.00100 1.85581 A31 1.73885 0.00911 0.00000 0.14452 0.14536 1.88421 A32 1.88269 -0.00411 0.00000 -0.04551 -0.04682 1.83587 A33 1.53368 -0.00185 0.00000 -0.06323 -0.05639 1.47729 A34 1.87883 -0.00214 0.00000 -0.01514 -0.01435 1.86448 A35 2.16279 -0.00464 0.00000 -0.08034 -0.07827 2.08452 A36 2.14083 0.00528 0.00000 0.07917 0.07646 2.21729 A37 1.89986 0.00153 0.00000 0.01011 0.00980 1.90966 A38 2.36205 -0.00076 0.00000 -0.00632 -0.00618 2.35586 A39 2.02128 -0.00077 0.00000 -0.00379 -0.00367 2.01761 A40 1.86610 0.00103 0.00000 0.02581 0.02235 1.88845 A41 1.71009 0.00653 0.00000 0.02508 0.02723 1.73733 A42 1.69539 -0.00558 0.00000 -0.04309 -0.04279 1.65260 A43 1.85476 -0.00077 0.00000 0.00640 0.00537 1.86013 A44 2.15216 0.00282 0.00000 0.01544 0.01712 2.16928 A45 2.10102 -0.00281 0.00000 -0.02407 -0.02440 2.07662 A46 1.88503 0.00047 0.00000 -0.00171 -0.00183 1.88320 A47 1.90611 0.00093 0.00000 0.00043 0.00088 1.90699 A48 2.34861 -0.00032 0.00000 -0.00299 -0.00322 2.34540 A49 2.02838 -0.00059 0.00000 0.00248 0.00224 2.03061 D1 -2.99805 0.00068 0.00000 0.02758 0.02858 -2.96946 D2 0.60619 0.00390 0.00000 0.04003 0.04046 0.64665 D3 -1.21591 -0.00596 0.00000 -0.04232 -0.04048 -1.25638 D4 0.00309 0.00073 0.00000 0.05061 0.05091 0.05400 D5 -2.67586 0.00395 0.00000 0.06306 0.06279 -2.61307 D6 1.78523 -0.00591 0.00000 -0.01928 -0.01815 1.76708 D7 -0.00194 -0.00023 0.00000 -0.01909 -0.01874 -0.02069 D8 2.98471 0.00078 0.00000 0.02259 0.02204 3.00675 D9 -3.00303 -0.00047 0.00000 -0.04212 -0.04108 -3.04411 D10 -0.01637 0.00053 0.00000 -0.00043 -0.00030 -0.01667 D11 -0.63558 -0.00187 0.00000 -0.03138 -0.03129 -0.66686 D12 -2.79150 -0.00131 0.00000 -0.02627 -0.02574 -2.81724 D13 1.47896 -0.00127 0.00000 -0.02607 -0.02584 1.45312 D14 2.94418 0.00107 0.00000 -0.02062 -0.02045 2.92372 D15 0.78826 0.00162 0.00000 -0.01551 -0.01491 0.77335 D16 -1.22447 0.00167 0.00000 -0.01531 -0.01501 -1.23948 D17 1.16299 -0.00537 0.00000 -0.06482 -0.06634 1.09665 D18 -0.99293 -0.00482 0.00000 -0.05972 -0.06079 -1.05372 D19 -3.00565 -0.00477 0.00000 -0.05951 -0.06089 -3.06655 D20 1.08320 0.00137 0.00000 0.11561 0.11496 1.19816 D21 2.99916 0.00324 0.00000 0.13853 0.13787 3.13703 D22 -1.15200 0.00051 0.00000 0.10897 0.10806 -1.04394 D23 -3.07307 -0.00032 0.00000 0.10013 0.10116 -2.97191 D24 -1.15711 0.00155 0.00000 0.12306 0.12406 -1.03304 D25 0.97491 -0.00118 0.00000 0.09349 0.09426 1.06917 D26 -1.03680 0.00278 0.00000 0.12566 0.12836 -0.90844 D27 0.87917 0.00466 0.00000 0.14859 0.15126 1.03043 D28 3.01119 0.00192 0.00000 0.11902 0.12146 3.13265 D29 2.92998 0.00005 0.00000 -0.01655 -0.01699 2.91299 D30 -0.05558 -0.00087 0.00000 -0.05720 -0.05708 -0.11265 D31 -0.56145 -0.00365 0.00000 -0.01053 -0.01050 -0.57195 D32 2.73618 -0.00457 0.00000 -0.05118 -0.05059 2.68559 D33 1.11231 0.00791 0.00000 0.05032 0.04865 1.16096 D34 -1.87325 0.00699 0.00000 0.00967 0.00856 -1.86469 D35 2.62728 0.00303 0.00000 0.00780 0.00743 2.63472 D36 -1.63488 0.00221 0.00000 -0.00662 -0.00693 -1.64181 D37 0.48431 0.00351 0.00000 0.01341 0.01355 0.49785 D38 -0.84798 -0.00060 0.00000 0.00751 0.00714 -0.84084 D39 1.17304 -0.00142 0.00000 -0.00691 -0.00722 1.16582 D40 -2.99096 -0.00012 0.00000 0.01313 0.01326 -2.97770 D41 0.92766 0.00453 0.00000 0.01399 0.01484 0.94250 D42 2.94868 0.00371 0.00000 -0.00043 0.00048 2.94916 D43 -1.21532 0.00501 0.00000 0.01961 0.02096 -1.19436 D44 -2.91251 -0.00379 0.00000 0.03056 0.03111 -2.88139 D45 -0.95429 -0.00363 0.00000 0.05995 0.05881 -0.89547 D46 1.20540 0.00062 0.00000 0.11351 0.11527 1.32067 D47 1.24412 -0.00181 0.00000 0.05989 0.05926 1.30339 D48 -3.08084 -0.00165 0.00000 0.08928 0.08696 -2.99388 D49 -0.92115 0.00260 0.00000 0.14283 0.14342 -0.77773 D50 -0.78309 -0.00615 0.00000 0.02461 0.02462 -0.75847 D51 1.17514 -0.00599 0.00000 0.05401 0.05231 1.22745 D52 -2.94836 -0.00174 0.00000 0.10756 0.10877 -2.83959 D53 0.09602 -0.00136 0.00000 0.00396 0.00360 0.09962 D54 2.25117 0.00125 0.00000 0.01749 0.01695 2.26812 D55 -2.00027 0.00012 0.00000 0.01572 0.01556 -1.98471 D56 -2.03854 -0.00451 0.00000 -0.00994 -0.00994 -2.04848 D57 0.11662 -0.00190 0.00000 0.00360 0.00340 0.12002 D58 2.14837 -0.00304 0.00000 0.00182 0.00202 2.15038 D59 2.20227 -0.00119 0.00000 0.01995 0.01996 2.22223 D60 -1.92576 0.00142 0.00000 0.03349 0.03331 -1.89245 D61 0.10598 0.00028 0.00000 0.03172 0.03192 0.13791 D62 1.97172 -0.00218 0.00000 0.01945 0.01984 1.99156 D63 -1.17082 -0.00262 0.00000 0.03161 0.03244 -1.13838 D64 0.01048 -0.00078 0.00000 0.01425 0.01427 0.02476 D65 -3.13206 -0.00122 0.00000 0.02641 0.02687 -3.10519 D66 -2.67189 0.00081 0.00000 0.02374 0.02129 -2.65059 D67 0.46876 0.00037 0.00000 0.03590 0.03389 0.50265 D68 -0.06573 0.00073 0.00000 -0.10053 -0.09857 -0.16430 D69 -1.87885 -0.00662 0.00000 -0.14055 -0.13997 -2.01882 D70 1.86832 -0.00422 0.00000 -0.12773 -0.12730 1.74102 D71 1.79617 0.00838 0.00000 0.03742 0.03922 1.83539 D72 -0.01696 0.00103 0.00000 -0.00261 -0.00218 -0.01913 D73 -2.55297 0.00343 0.00000 0.01022 0.01049 -2.54248 D74 -1.79758 0.00367 0.00000 -0.02280 -0.02127 -1.81886 D75 2.67248 -0.00368 0.00000 -0.06282 -0.06267 2.60981 D76 0.13647 -0.00128 0.00000 -0.05000 -0.05000 0.08646 D77 0.00108 0.00016 0.00000 -0.02048 -0.02102 -0.01993 D78 -3.13977 0.00050 0.00000 -0.02997 -0.03090 3.11252 D79 -1.90705 -0.00422 0.00000 -0.04824 -0.04640 -1.95345 D80 1.21974 -0.00189 0.00000 -0.05520 -0.05361 1.16614 D81 0.01818 -0.00094 0.00000 -0.00979 -0.01050 0.00768 D82 -3.13822 0.00139 0.00000 -0.01675 -0.01770 3.12727 D83 2.57568 -0.00092 0.00000 -0.00600 -0.00569 2.56999 D84 -0.58071 0.00141 0.00000 -0.01296 -0.01289 -0.59360 D85 -0.01174 0.00045 0.00000 0.01884 0.01951 0.00777 D86 -3.14158 -0.00140 0.00000 0.02442 0.02531 -3.11627 Item Value Threshold Converged? Maximum Force 0.018671 0.000450 NO RMS Force 0.003987 0.000300 NO Maximum Displacement 0.496925 0.001800 NO RMS Displacement 0.117637 0.001200 NO Predicted change in Energy=-1.466908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.376867 0.566666 -0.252891 2 6 0 -2.028272 0.460693 0.087055 3 6 0 -3.145027 2.910335 0.150177 4 6 0 -3.936942 1.835462 -0.228955 5 1 0 -3.938705 -0.297972 -0.632465 6 1 0 -4.957013 1.986963 -0.610421 7 1 0 -3.501139 3.937353 -0.030950 8 1 0 -1.482150 -0.485878 -0.066672 9 6 0 -2.060301 2.747251 1.159575 10 1 0 -1.235000 3.483685 0.971140 11 1 0 -2.467892 3.013693 2.173491 12 6 0 -1.484961 1.338080 1.171620 13 1 0 -0.364989 1.399302 1.115007 14 1 0 -1.725189 0.829163 2.146249 15 6 0 -1.834618 2.715179 -1.675317 16 6 0 -0.605344 3.512337 -1.443218 17 6 0 -1.439968 1.349814 -1.706239 18 8 0 0.507688 2.647587 -1.369614 19 8 0 -0.361209 4.700305 -1.298312 20 6 0 0.041613 1.330094 -1.518005 21 1 0 -1.904028 0.588221 -2.340092 22 8 0 0.881951 0.447415 -1.450559 23 1 0 -2.674709 3.167526 -2.201044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394812 0.000000 3 C 2.389350 2.692929 0.000000 4 C 1.387119 2.373367 1.387884 0.000000 5 H 1.098790 2.177851 3.396422 2.171258 0.000000 6 H 2.154515 3.375425 2.171271 1.099552 2.501673 7 H 3.380271 3.777622 1.101994 2.155708 4.300147 8 H 2.175426 1.103575 3.787670 3.382448 2.527863 9 C 2.912620 2.525801 1.490674 2.506223 4.001648 10 H 3.820320 3.247979 2.156598 3.384873 4.917571 11 H 3.563917 3.326302 2.136117 3.052554 4.582991 12 C 2.490706 1.497089 2.504226 2.867265 3.457202 13 H 3.411134 2.168913 3.307980 3.841266 4.325026 14 H 2.924520 2.113743 3.214268 3.397953 3.727108 15 C 3.002987 2.868128 2.255589 2.699191 3.820184 16 C 4.216063 3.698511 3.057990 3.922485 5.127092 17 C 2.545018 2.086274 2.964579 2.941615 3.179918 18 O 4.546105 3.651778 3.964988 4.659977 5.384248 19 O 5.222458 4.761580 3.612722 4.704967 6.182605 20 C 3.724156 2.759800 3.928697 4.212594 4.390639 21 H 2.554628 2.433669 3.624049 3.185160 2.800221 22 O 4.425625 3.291479 4.984464 5.161465 4.946070 23 H 3.324575 3.602808 2.411553 2.693838 4.008467 6 7 8 9 10 6 H 0.000000 7 H 2.501875 0.000000 8 H 4.299451 4.862362 0.000000 9 C 3.478773 2.215786 3.505861 0.000000 10 H 4.312180 2.519005 4.110422 1.122036 0.000000 11 H 3.872992 2.603902 4.270482 1.124787 1.785094 12 C 3.956244 3.502480 2.204586 1.522144 2.169399 13 H 4.940560 4.194087 2.489642 2.166342 2.263243 14 H 4.402774 4.189873 2.585618 2.182862 2.944088 15 C 3.378410 2.641013 3.599824 2.844042 2.820262 16 C 4.685866 3.249734 4.318494 3.078439 2.495278 17 C 3.738500 3.708151 2.461651 3.248158 3.429836 18 O 5.556596 4.418848 3.933919 3.605732 3.035647 19 O 5.381156 3.470946 5.447012 3.569670 2.719207 20 C 5.122641 4.643299 2.779564 3.687250 3.530373 21 H 3.777428 4.370308 2.549531 4.115034 4.449222 22 O 6.096683 5.779831 2.893986 4.556193 4.423239 23 H 3.022040 2.446412 4.396033 3.442076 3.497924 11 12 13 14 15 11 H 0.000000 12 C 2.185767 0.000000 13 H 2.854619 1.123073 0.000000 14 H 2.307492 1.125436 1.799629 0.000000 15 C 3.911964 3.181778 3.417199 4.263026 0.000000 16 C 4.098574 3.512619 3.326740 4.619279 1.483389 17 C 4.344815 2.878234 3.019512 3.897959 1.421593 18 O 4.641304 3.484728 2.914296 4.544634 2.363138 19 O 4.397293 4.320641 4.089101 5.358281 2.500758 20 C 4.770666 3.092664 2.665120 4.098692 2.337402 21 H 5.154928 3.615249 3.868359 4.496364 2.229505 22 O 5.562460 3.642991 3.007170 4.458692 3.545845 23 H 4.382122 4.017118 4.411079 5.026777 1.089386 16 17 18 19 20 16 C 0.000000 17 C 2.332869 0.000000 18 O 1.411400 2.364507 0.000000 19 O 1.221420 3.543432 2.230183 0.000000 20 C 2.277351 1.493621 1.405359 3.401301 0.000000 21 H 3.322863 1.094142 3.316503 4.513849 2.238688 22 O 3.406735 2.504197 2.233244 4.433474 1.220590 23 H 2.230575 2.252442 3.330055 2.918324 3.349792 21 22 23 21 H 0.000000 22 O 2.927931 0.000000 23 H 2.695570 4.540051 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 -2.194695 -0.916624 -0.654206 2 6 0 -1.220140 -1.347302 0.245939 3 6 0 -1.591830 1.306607 -0.019546 4 6 0 -2.367543 0.452841 -0.791281 5 1 0 -2.720598 -1.626348 -1.307701 6 1 0 -3.030649 0.841314 -1.577660 7 1 0 -1.557871 2.380277 -0.265450 8 1 0 -0.919944 -2.408553 0.284748 9 6 0 -1.160046 0.921539 1.354280 10 1 0 -0.183942 1.411883 1.610694 11 1 0 -1.900579 1.333382 2.093971 12 6 0 -1.025518 -0.585568 1.519971 13 1 0 -0.025657 -0.815975 1.976570 14 1 0 -1.799033 -0.967053 2.242987 15 6 0 0.306340 0.692226 -1.071766 16 6 0 1.453482 1.158633 -0.255081 17 6 0 0.316537 -0.728466 -1.022213 18 8 0 2.156822 0.042522 0.246574 19 8 0 1.894326 2.250194 0.070524 20 6 0 1.495107 -1.117442 -0.191206 21 1 0 0.015059 -1.376350 -1.850769 22 8 0 1.963255 -2.181360 0.181292 23 1 0 -0.062176 1.317911 -1.883846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232631 0.8481236 0.6566170 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 468.1442265891 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 0.011287 0.030577 0.004565 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) = -0.468121375753E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.005081359 -0.005697594 0.003879937 2 6 0.012429817 -0.002532903 -0.000207568 3 6 0.009429592 0.007842259 -0.002637184 4 6 -0.010401174 0.001086787 0.001088069 5 1 0.000495309 0.000195125 -0.002183075 6 1 -0.000010434 0.001839111 -0.001587794 7 1 0.001130850 0.000585535 0.001140169 8 1 -0.000624200 -0.001211315 0.001149261 9 6 -0.001297231 -0.001851261 -0.003700580 10 1 0.000481721 0.002171250 -0.001934732 11 1 -0.001721997 -0.002091940 -0.000215181 12 6 0.000512106 -0.000107783 -0.003001532 13 1 0.000188652 -0.001466507 -0.002203467 14 1 -0.000563124 0.001061572 0.000382362 15 6 -0.001419477 -0.006445443 0.003359839 16 6 -0.001502820 0.001846414 0.004779930 17 6 0.001725733 0.008735532 -0.000408892 18 8 -0.000512750 -0.000681811 0.000536446 19 8 -0.000382077 -0.000832179 -0.000815475 20 6 -0.000577014 -0.000003244 0.003365560 21 1 -0.000913593 -0.001322097 0.001210619 22 8 -0.000064344 -0.000093625 -0.000848698 23 1 -0.001322185 -0.001025881 -0.001148012 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429817 RMS 0.003314358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008471535 RMS 0.001945354 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 --- -0.10887 0.00022 0.00146 0.00644 0.00821 Eigenvalues --- 0.01062 0.01254 0.01407 0.01511 0.01873 Eigenvalues --- 0.02118 0.02200 0.02677 0.02928 0.03052 Eigenvalues --- 0.03466 0.03572 0.03645 0.03718 0.03857 Eigenvalues --- 0.03952 0.04101 0.04242 0.04623 0.04765 Eigenvalues --- 0.05693 0.06176 0.06448 0.07042 0.07283 Eigenvalues --- 0.07601 0.08881 0.09525 0.11605 0.11866 Eigenvalues --- 0.12602 0.13810 0.15878 0.16738 0.23870 Eigenvalues --- 0.25737 0.27944 0.28761 0.29900 0.31919 Eigenvalues --- 0.32240 0.32320 0.32588 0.32687 0.33571 Eigenvalues --- 0.34044 0.35309 0.37057 0.37238 0.38273 Eigenvalues --- 0.38782 0.39895 0.41138 0.49055 0.52492 Eigenvalues --- 0.73134 1.28761 1.29702 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.62302 -0.49629 -0.22175 0.20230 0.20206 R18 D74 D70 A33 A42 1 0.13734 -0.12739 0.11514 0.10045 0.08403 RFO step: Lambda0=2.596394198D-04 Lambda=-4.70927905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06284292 RMS(Int)= 0.00148065 Iteration 2 RMS(Cart)= 0.00183442 RMS(Int)= 0.00055904 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00055904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 0.00847 0.00000 0.00492 0.00495 2.64076 R2 2.62127 0.00791 0.00000 0.02670 0.02663 2.64790 R3 2.07641 0.00035 0.00000 0.00097 0.00097 2.07738 R4 2.08546 0.00057 0.00000 -0.00101 -0.00101 2.08445 R5 2.82909 -0.00386 0.00000 -0.00958 -0.00969 2.81940 R6 3.94249 -0.00273 0.00000 0.07326 0.07313 4.01562 R7 2.62272 0.00637 0.00000 0.00774 0.00764 2.63036 R8 2.08247 -0.00001 0.00000 0.00117 0.00117 2.08364 R9 2.81697 -0.00441 0.00000 -0.00587 -0.00555 2.81141 R10 4.26245 -0.00687 0.00000 -0.08069 -0.08067 4.18178 R11 2.07785 0.00081 0.00000 -0.00042 -0.00042 2.07743 R12 2.12034 0.00210 0.00000 0.00360 0.00360 2.12394 R13 2.12554 -0.00007 0.00000 0.00225 0.00225 2.12779 R14 2.87644 0.00134 0.00000 -0.00141 -0.00117 2.87527 R15 2.12230 0.00022 0.00000 0.00059 0.00059 2.12289 R16 2.12677 -0.00003 0.00000 0.00131 0.00131 2.12808 R17 2.80320 -0.00052 0.00000 0.00466 0.00450 2.80770 R18 2.68642 -0.00419 0.00000 -0.01436 -0.01463 2.67179 R19 2.05864 0.00115 0.00000 0.00466 0.00466 2.06330 R20 2.66716 0.00010 0.00000 -0.00079 -0.00077 2.66639 R21 2.30815 -0.00098 0.00000 -0.00115 -0.00115 2.30700 R22 2.82253 -0.00073 0.00000 -0.00432 -0.00423 2.81831 R23 2.06763 0.00061 0.00000 -0.00001 -0.00001 2.06761 R24 2.65574 -0.00056 0.00000 0.00297 0.00315 2.65889 R25 2.30658 -0.00002 0.00000 -0.00017 -0.00017 2.30641 A1 2.04393 -0.00080 0.00000 0.01205 0.01192 2.05585 A2 2.11623 0.00031 0.00000 -0.00579 -0.00614 2.11009 A3 2.11681 0.00031 0.00000 -0.01084 -0.01123 2.10557 A4 2.10562 -0.00002 0.00000 0.00195 0.00126 2.10688 A5 2.07479 -0.00027 0.00000 0.00089 0.00101 2.07580 A6 1.60157 0.00289 0.00000 0.01976 0.01897 1.62054 A7 2.00866 0.00058 0.00000 0.00457 0.00506 2.01372 A8 1.67726 0.00244 0.00000 0.02867 0.02944 1.70670 A9 1.84482 -0.00609 0.00000 -0.06559 -0.06599 1.77883 A10 2.08574 -0.00052 0.00000 0.01246 0.01215 2.09789 A11 2.11233 0.00014 0.00000 -0.01314 -0.01301 2.09932 A12 1.61421 0.00355 0.00000 0.00231 0.00244 1.61665 A13 2.03578 0.00054 0.00000 -0.00863 -0.00882 2.02695 A14 1.70657 0.00143 0.00000 0.00541 0.00628 1.71284 A15 1.68687 -0.00556 0.00000 0.02035 0.01931 1.70618 A16 2.07457 -0.00219 0.00000 -0.00878 -0.00900 2.06557 A17 2.08820 0.00268 0.00000 0.01263 0.01226 2.10046 A18 2.11462 -0.00062 0.00000 -0.00800 -0.00822 2.10639 A19 1.92806 -0.00239 0.00000 -0.00635 -0.00671 1.92135 A20 1.89736 -0.00089 0.00000 -0.01518 -0.01494 1.88242 A21 1.96242 0.00281 0.00000 0.01823 0.01805 1.98047 A22 1.83636 0.00142 0.00000 0.01156 0.01158 1.84793 A23 1.90809 0.00021 0.00000 0.01155 0.01130 1.91939 A24 1.92745 -0.00129 0.00000 -0.02071 -0.02030 1.90715 A25 1.98194 0.00098 0.00000 0.00242 0.00171 1.98365 A26 1.93621 -0.00225 0.00000 -0.01152 -0.01116 1.92506 A27 1.85969 0.00066 0.00000 0.00729 0.00730 1.86699 A28 1.90294 0.00114 0.00000 0.01640 0.01625 1.91919 A29 1.92283 -0.00122 0.00000 -0.01803 -0.01738 1.90544 A30 1.85581 0.00064 0.00000 0.00275 0.00273 1.85854 A31 1.88421 -0.00421 0.00000 -0.07500 -0.07433 1.80989 A32 1.83587 0.00254 0.00000 0.02284 0.02046 1.85634 A33 1.47729 0.00031 0.00000 0.05336 0.05425 1.53154 A34 1.86448 0.00030 0.00000 0.00164 0.00204 1.86653 A35 2.08452 0.00066 0.00000 -0.00707 -0.00630 2.07822 A36 2.21729 -0.00046 0.00000 -0.00010 -0.00128 2.21601 A37 1.90966 -0.00037 0.00000 -0.00352 -0.00387 1.90579 A38 2.35586 -0.00014 0.00000 -0.00135 -0.00121 2.35465 A39 2.01761 0.00051 0.00000 0.00499 0.00513 2.02274 A40 1.88845 0.00135 0.00000 0.00603 0.00385 1.89230 A41 1.73733 -0.00349 0.00000 0.00709 0.00842 1.74574 A42 1.65260 0.00040 0.00000 -0.05755 -0.05688 1.59572 A43 1.86013 0.00101 0.00000 0.00472 0.00440 1.86453 A44 2.16928 -0.00084 0.00000 0.01291 0.01274 2.18202 A45 2.07662 0.00074 0.00000 0.01353 0.01283 2.08945 A46 1.88320 -0.00041 0.00000 0.00039 0.00037 1.88357 A47 1.90699 -0.00054 0.00000 -0.00266 -0.00264 1.90435 A48 2.34540 0.00002 0.00000 0.00377 0.00370 2.34910 A49 2.03061 0.00052 0.00000 -0.00081 -0.00088 2.02973 D1 -2.96946 -0.00034 0.00000 -0.00072 -0.00030 -2.96977 D2 0.64665 -0.00118 0.00000 -0.01946 -0.01937 0.62728 D3 -1.25638 0.00425 0.00000 0.04492 0.04589 -1.21049 D4 0.05400 -0.00193 0.00000 -0.04475 -0.04476 0.00924 D5 -2.61307 -0.00278 0.00000 -0.06349 -0.06383 -2.67690 D6 1.76708 0.00265 0.00000 0.00089 0.00144 1.76852 D7 -0.02069 0.00004 0.00000 0.00144 0.00153 -0.01915 D8 3.00675 -0.00131 0.00000 -0.03975 -0.04028 2.96647 D9 -3.04411 0.00164 0.00000 0.04512 0.04551 -2.99860 D10 -0.01667 0.00028 0.00000 0.00393 0.00369 -0.01298 D11 -0.66686 0.00051 0.00000 0.04366 0.04334 -0.62352 D12 -2.81724 0.00001 0.00000 0.02912 0.02927 -2.78797 D13 1.45312 0.00004 0.00000 0.02762 0.02767 1.48079 D14 2.92372 -0.00015 0.00000 0.02655 0.02619 2.94992 D15 0.77335 -0.00064 0.00000 0.01201 0.01212 0.78547 D16 -1.23948 -0.00062 0.00000 0.01051 0.01052 -1.22896 D17 1.09665 0.00013 0.00000 0.02744 0.02629 1.12294 D18 -1.05372 -0.00036 0.00000 0.01289 0.01222 -1.04151 D19 -3.06655 -0.00034 0.00000 0.01140 0.01061 -3.05594 D20 1.19816 -0.00114 0.00000 -0.10570 -0.10543 1.09273 D21 3.13703 -0.00107 0.00000 -0.09572 -0.09582 3.04121 D22 -1.04394 -0.00089 0.00000 -0.09438 -0.09443 -1.13837 D23 -2.97191 -0.00050 0.00000 -0.09802 -0.09741 -3.06933 D24 -1.03304 -0.00043 0.00000 -0.08804 -0.08780 -1.12085 D25 1.06917 -0.00025 0.00000 -0.08670 -0.08641 0.98277 D26 -0.90844 -0.00061 0.00000 -0.10018 -0.09970 -1.00814 D27 1.03043 -0.00054 0.00000 -0.09020 -0.09009 0.94034 D28 3.13265 -0.00036 0.00000 -0.08885 -0.08869 3.04395 D29 2.91299 0.00054 0.00000 0.03173 0.03168 2.94468 D30 -0.11265 0.00170 0.00000 0.07218 0.07225 -0.04040 D31 -0.57195 0.00120 0.00000 -0.00120 -0.00112 -0.57307 D32 2.68559 0.00236 0.00000 0.03924 0.03945 2.72504 D33 1.16096 -0.00312 0.00000 0.02227 0.02106 1.18202 D34 -1.86469 -0.00196 0.00000 0.06272 0.06163 -1.80306 D35 2.63472 0.00076 0.00000 0.05178 0.05139 2.68611 D36 -1.64181 0.00064 0.00000 0.05353 0.05321 -1.58859 D37 0.49785 0.00024 0.00000 0.02864 0.02875 0.52660 D38 -0.84084 0.00120 0.00000 0.02377 0.02388 -0.81696 D39 1.16582 0.00109 0.00000 0.02552 0.02571 1.19153 D40 -2.97770 0.00069 0.00000 0.00063 0.00124 -2.97646 D41 0.94250 -0.00003 0.00000 0.03894 0.03930 0.98180 D42 2.94916 -0.00014 0.00000 0.04069 0.04112 2.99028 D43 -1.19436 -0.00054 0.00000 0.01580 0.01666 -1.17770 D44 -2.88139 -0.00060 0.00000 -0.06606 -0.06636 -2.94776 D45 -0.89547 -0.00091 0.00000 -0.08634 -0.08716 -0.98264 D46 1.32067 -0.00108 0.00000 -0.07009 -0.06924 1.25143 D47 1.30339 -0.00091 0.00000 -0.07987 -0.08005 1.22334 D48 -2.99388 -0.00122 0.00000 -0.10015 -0.10085 -3.09472 D49 -0.77773 -0.00139 0.00000 -0.08390 -0.08292 -0.86065 D50 -0.75847 -0.00055 0.00000 -0.07651 -0.07666 -0.83513 D51 1.22745 -0.00086 0.00000 -0.09679 -0.09746 1.12999 D52 -2.83959 -0.00103 0.00000 -0.08054 -0.07953 -2.91913 D53 0.09962 0.00014 0.00000 -0.04247 -0.04276 0.05686 D54 2.26812 -0.00122 0.00000 -0.04327 -0.04364 2.22448 D55 -1.98471 -0.00049 0.00000 -0.04064 -0.04096 -2.02566 D56 -2.04848 0.00113 0.00000 -0.05519 -0.05523 -2.10371 D57 0.12002 -0.00024 0.00000 -0.05599 -0.05611 0.06391 D58 2.15038 0.00050 0.00000 -0.05336 -0.05343 2.09695 D59 2.22223 0.00002 0.00000 -0.06414 -0.06410 2.15813 D60 -1.89245 -0.00135 0.00000 -0.06494 -0.06498 -1.95744 D61 0.13791 -0.00061 0.00000 -0.06231 -0.06230 0.07560 D62 1.99156 0.00129 0.00000 -0.02967 -0.03089 1.96067 D63 -1.13838 0.00074 0.00000 -0.04320 -0.04431 -1.18269 D64 0.02476 0.00019 0.00000 -0.02195 -0.02181 0.00295 D65 -3.10519 -0.00036 0.00000 -0.03548 -0.03522 -3.14041 D66 -2.65059 -0.00057 0.00000 -0.01210 -0.01170 -2.66230 D67 0.50265 -0.00112 0.00000 -0.02563 -0.02512 0.47753 D68 -0.16430 0.00020 0.00000 0.10099 0.10195 -0.06234 D69 -2.01882 0.00316 0.00000 0.08852 0.08893 -1.92988 D70 1.74102 0.00138 0.00000 0.03622 0.03611 1.77713 D71 1.83539 -0.00328 0.00000 0.02722 0.02792 1.86330 D72 -0.01913 -0.00032 0.00000 0.01475 0.01490 -0.00424 D73 -2.54248 -0.00210 0.00000 -0.03756 -0.03793 -2.58040 D74 -1.81886 -0.00203 0.00000 0.01400 0.01512 -1.80373 D75 2.60981 0.00093 0.00000 0.00153 0.00210 2.61191 D76 0.08646 -0.00085 0.00000 -0.05077 -0.05072 0.03574 D77 -0.01993 0.00004 0.00000 0.02003 0.01965 -0.00028 D78 3.11252 0.00047 0.00000 0.03061 0.03018 -3.14049 D79 -1.95345 -0.00006 0.00000 -0.01385 -0.01235 -1.96580 D80 1.16614 -0.00018 0.00000 0.00478 0.00597 1.17211 D81 0.00768 0.00034 0.00000 -0.00309 -0.00344 0.00423 D82 3.12727 0.00022 0.00000 0.01554 0.01487 -3.14105 D83 2.56999 0.00134 0.00000 0.04586 0.04620 2.61619 D84 -0.59360 0.00122 0.00000 0.06450 0.06452 -0.52908 D85 0.00777 -0.00022 0.00000 -0.01054 -0.01015 -0.00238 D86 -3.11627 -0.00012 0.00000 -0.02547 -0.02478 -3.14105 Item Value Threshold Converged? Maximum Force 0.008472 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.249960 0.001800 NO RMS Displacement 0.062965 0.001200 NO Predicted change in Energy=-2.882162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416898 0.576804 -0.229820 2 6 0 -2.067947 0.413802 0.096636 3 6 0 -3.093289 2.926277 0.128384 4 6 0 -3.938054 1.877475 -0.223528 5 1 0 -4.006545 -0.261095 -0.628202 6 1 0 -4.940255 2.076239 -0.629249 7 1 0 -3.408638 3.970465 -0.032817 8 1 0 -1.566783 -0.558141 -0.047810 9 6 0 -2.011385 2.715244 1.127535 10 1 0 -1.175622 3.445856 0.951593 11 1 0 -2.427463 2.962127 2.144271 12 6 0 -1.466089 1.294838 1.139462 13 1 0 -0.347574 1.312558 1.036487 14 1 0 -1.687716 0.821940 2.137167 15 6 0 -1.865600 2.684464 -1.696784 16 6 0 -0.680596 3.543168 -1.440071 17 6 0 -1.411843 1.345407 -1.697008 18 8 0 0.460919 2.726798 -1.293858 19 8 0 -0.493482 4.745017 -1.335511 20 6 0 0.057540 1.387364 -1.445259 21 1 0 -1.835473 0.538995 -2.303117 22 8 0 0.934253 0.544117 -1.345606 23 1 0 -2.704532 3.093556 -2.263335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397431 0.000000 3 C 2.398553 2.713829 0.000000 4 C 1.401210 2.396278 1.391925 0.000000 5 H 1.099302 2.176933 3.400853 2.177598 0.000000 6 H 2.174504 3.397170 2.169760 1.099329 2.516932 7 H 3.399385 3.803165 1.102614 2.167316 4.314867 8 H 2.178108 1.103043 3.808207 3.403826 2.525377 9 C 2.896689 2.522417 1.487735 2.497856 3.990222 10 H 3.827599 3.274225 2.150601 3.386999 4.924567 11 H 3.507856 3.288772 2.123302 3.010785 4.535335 12 C 2.489209 1.491960 2.516278 2.882328 3.464026 13 H 3.400826 2.156563 3.311750 3.846858 4.316902 14 H 2.941563 2.115401 3.230957 3.427982 3.767917 15 C 3.000123 2.900553 2.212901 2.667730 3.794974 16 C 4.213238 3.752219 2.943075 3.855586 5.117956 17 C 2.600699 2.124975 2.942527 2.972538 3.233523 18 O 4.559837 3.698457 3.833400 4.606291 5.415609 19 O 5.209886 4.825910 3.494252 4.617833 6.156545 20 C 3.769088 2.800529 3.843479 4.206853 4.461142 21 H 2.607853 2.414236 3.632274 3.246085 2.856403 22 O 4.492055 3.333204 4.905959 5.174580 5.057125 23 H 3.313109 3.627091 2.428875 2.676050 3.952541 6 7 8 9 10 6 H 0.000000 7 H 2.507923 0.000000 8 H 4.319531 4.888858 0.000000 9 C 3.474608 2.207784 3.506303 0.000000 10 H 4.306666 2.496124 4.145335 1.123943 0.000000 11 H 3.845950 2.592135 4.235360 1.125978 1.795434 12 C 3.976023 3.508092 2.203018 1.521527 2.178656 13 H 4.944755 4.192611 2.482274 2.178092 2.289941 14 H 4.450319 4.193282 2.587156 2.169959 2.924511 15 C 3.311054 2.608362 3.650054 2.828246 2.840719 16 C 4.577555 3.099219 4.420911 3.008165 2.444295 17 C 3.758180 3.694273 2.523362 3.195926 3.388624 18 O 5.480658 4.255631 4.056480 3.460572 2.870080 19 O 5.234021 3.285586 5.561801 3.534204 2.717348 20 C 5.110615 4.547724 2.894180 3.558509 3.391604 21 H 3.847678 4.405008 2.522363 4.066495 4.413432 22 O 6.113135 5.685418 3.025628 4.416673 4.260139 23 H 2.950192 2.497989 4.420172 3.481605 3.577352 11 12 13 14 15 11 H 0.000000 12 C 2.171113 0.000000 13 H 2.876491 1.123385 0.000000 14 H 2.264438 1.126129 1.802271 0.000000 15 C 3.891850 3.183545 3.414279 4.266125 0.000000 16 C 4.029475 3.510837 3.349607 4.606084 1.485768 17 C 4.289603 2.837439 2.933555 3.879565 1.413849 18 O 4.496539 3.418320 2.843280 4.474041 2.361531 19 O 4.362094 4.356052 4.174858 5.373660 2.501820 20 C 4.641104 3.001798 2.515706 4.024848 2.333281 21 H 5.099145 3.543881 3.737004 4.451743 2.229705 22 O 5.415455 3.535645 2.812108 4.368251 3.541693 23 H 4.418262 4.043285 4.428999 5.055550 1.091854 16 17 18 19 20 16 C 0.000000 17 C 2.330427 0.000000 18 O 1.410990 2.361780 0.000000 19 O 1.220813 3.539974 2.232896 0.000000 20 C 2.278676 1.491384 1.407025 3.404336 0.000000 21 H 3.332213 1.094135 3.328438 4.519714 2.244805 22 O 3.407487 2.503940 2.234014 4.436901 1.220501 23 H 2.230747 2.246730 3.330837 2.911516 3.348042 21 22 23 21 H 0.000000 22 O 2.930569 0.000000 23 H 2.698634 4.536808 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 -2.275525 -0.771435 -0.673350 2 6 0 -1.317810 -1.356331 0.159411 3 6 0 -1.464188 1.352664 0.090190 4 6 0 -2.338680 0.627751 -0.714310 5 1 0 -2.850623 -1.379331 -1.386225 6 1 0 -2.956341 1.133991 -1.469783 7 1 0 -1.354878 2.440907 -0.049585 8 1 0 -1.114750 -2.439422 0.110598 9 6 0 -1.040537 0.815805 1.411424 10 1 0 -0.037723 1.236464 1.695425 11 1 0 -1.764264 1.194870 2.186250 12 6 0 -1.000030 -0.704301 1.463182 13 1 0 0.001690 -1.048742 1.837229 14 1 0 -1.761980 -1.069465 2.207664 15 6 0 0.303360 0.708067 -1.074800 16 6 0 1.452791 1.142419 -0.239543 17 6 0 0.295224 -0.705694 -1.061374 18 8 0 2.120037 0.003733 0.259527 19 8 0 1.920413 2.221153 0.089165 20 6 0 1.448272 -1.136161 -0.219111 21 1 0 -0.038959 -1.339553 -1.888220 22 8 0 1.902554 -2.215571 0.124578 23 1 0 -0.043466 1.359064 -1.879821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222044 0.8634495 0.6642031 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 469.2095979688 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.025225 -0.006597 0.015672 Ang= -3.49 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) = -0.496769823567E-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 -0.002592400 0.005728285 0.000189010 2 6 0.000312525 0.000556556 0.000405524 3 6 0.003078189 0.000895739 -0.002938863 4 6 0.001155198 -0.006468836 0.000280622 5 1 0.000139005 0.000478022 -0.000426048 6 1 -0.000032773 -0.000251863 -0.000094434 7 1 0.000644039 -0.000315362 -0.000013768 8 1 -0.000545080 -0.000023575 -0.000389703 9 6 0.000720446 0.000358773 0.000208967 10 1 0.000249066 0.000316220 -0.000498426 11 1 -0.000640678 -0.000366603 -0.000084065 12 6 0.000457895 -0.000114241 -0.000722020 13 1 0.000116588 0.000017627 -0.000890695 14 1 0.000269566 0.000099516 0.000155180 15 6 -0.001123544 -0.000724342 0.001182265 16 6 -0.000056172 0.000627323 0.002734083 17 6 -0.000082917 0.001719127 -0.001421336 18 8 -0.000119198 0.000118818 0.000536851 19 8 -0.000038413 -0.000449301 -0.000209680 20 6 -0.000706785 -0.000221510 0.001519096 21 1 -0.000085429 -0.000410639 0.000595216 22 8 -0.000050418 0.000078763 -0.000214051 23 1 -0.001068711 -0.001648499 0.000096275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468836 RMS 0.001377913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519497 RMS 0.000807231 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10565 -0.00113 0.00126 0.00608 0.00754 Eigenvalues --- 0.01086 0.01225 0.01332 0.01484 0.01919 Eigenvalues --- 0.02103 0.02375 0.02717 0.03002 0.03049 Eigenvalues --- 0.03482 0.03595 0.03647 0.03722 0.03860 Eigenvalues --- 0.03998 0.04130 0.04315 0.04656 0.04774 Eigenvalues --- 0.05657 0.06381 0.06455 0.07045 0.07282 Eigenvalues --- 0.07585 0.09083 0.09559 0.11563 0.12467 Eigenvalues --- 0.13117 0.13926 0.15919 0.16747 0.23889 Eigenvalues --- 0.25731 0.27984 0.28771 0.29900 0.31916 Eigenvalues --- 0.32240 0.32323 0.32586 0.32695 0.33572 Eigenvalues --- 0.34050 0.35313 0.37057 0.37244 0.38279 Eigenvalues --- 0.38794 0.39903 0.41142 0.49074 0.52668 Eigenvalues --- 0.73275 1.28761 1.29705 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61014 -0.50922 -0.21068 0.20512 0.19857 R18 D74 D70 A33 D75 1 0.13872 -0.12765 0.11529 0.11321 -0.08971 RFO step: Lambda0=1.540279863D-04 Lambda=-2.44967897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11630721 RMS(Int)= 0.00619877 Iteration 2 RMS(Cart)= 0.00794811 RMS(Int)= 0.00206611 Iteration 3 RMS(Cart)= 0.00004037 RMS(Int)= 0.00206584 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00206584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 0.00063 0.00000 -0.01067 -0.01144 2.62932 R2 2.64790 -0.00552 0.00000 -0.05209 -0.05348 2.59442 R3 2.07738 -0.00028 0.00000 -0.00083 -0.00083 2.07655 R4 2.08445 -0.00018 0.00000 -0.00116 -0.00116 2.08329 R5 2.81940 -0.00068 0.00000 -0.00426 -0.00343 2.81597 R6 4.01562 -0.00186 0.00000 0.00909 0.00826 4.02388 R7 2.63036 0.00167 0.00000 0.01157 0.01103 2.64138 R8 2.08364 -0.00048 0.00000 -0.00262 -0.00262 2.08102 R9 2.81141 -0.00051 0.00000 0.01243 0.01328 2.82469 R10 4.18178 -0.00438 0.00000 -0.02475 -0.02441 4.15737 R11 2.07743 0.00002 0.00000 0.00021 0.00021 2.07764 R12 2.12394 0.00047 0.00000 -0.00214 -0.00214 2.12181 R13 2.12779 0.00008 0.00000 -0.00037 -0.00037 2.12742 R14 2.87527 -0.00056 0.00000 -0.00002 0.00217 2.87744 R15 2.12289 0.00020 0.00000 0.00105 0.00105 2.12394 R16 2.12808 0.00004 0.00000 -0.00045 -0.00045 2.12763 R17 2.80770 0.00029 0.00000 -0.00234 -0.00196 2.80573 R18 2.67179 -0.00268 0.00000 0.00106 0.00062 2.67241 R19 2.06330 0.00015 0.00000 -0.00255 -0.00255 2.06075 R20 2.66639 0.00010 0.00000 -0.00041 -0.00044 2.66595 R21 2.30700 -0.00047 0.00000 -0.00021 -0.00021 2.30679 R22 2.81831 -0.00050 0.00000 -0.00007 -0.00030 2.81801 R23 2.06761 0.00001 0.00000 -0.00100 -0.00100 2.06662 R24 2.65889 0.00038 0.00000 0.00654 0.00611 2.66500 R25 2.30641 -0.00011 0.00000 0.00029 0.00029 2.30670 A1 2.05585 0.00037 0.00000 0.00584 0.00525 2.06110 A2 2.11009 0.00006 0.00000 -0.01824 -0.01794 2.09215 A3 2.10557 -0.00047 0.00000 0.01380 0.01383 2.11941 A4 2.10688 -0.00004 0.00000 -0.02816 -0.02904 2.07784 A5 2.07580 0.00038 0.00000 0.02166 0.02275 2.09855 A6 1.62054 0.00054 0.00000 0.03748 0.03720 1.65774 A7 2.01372 -0.00012 0.00000 0.01164 0.01183 2.02555 A8 1.70670 0.00019 0.00000 -0.01897 -0.01520 1.69150 A9 1.77883 -0.00127 0.00000 -0.03312 -0.03740 1.74143 A10 2.09789 0.00020 0.00000 0.00100 0.00019 2.09809 A11 2.09932 0.00016 0.00000 -0.00517 -0.00436 2.09497 A12 1.61665 0.00060 0.00000 -0.03802 -0.03877 1.57788 A13 2.02695 -0.00027 0.00000 -0.00316 -0.00310 2.02386 A14 1.71284 -0.00005 0.00000 0.01223 0.01499 1.72783 A15 1.70618 -0.00082 0.00000 0.04734 0.04436 1.75054 A16 2.06557 0.00024 0.00000 -0.00118 -0.00180 2.06377 A17 2.10046 -0.00040 0.00000 -0.00621 -0.00623 2.09423 A18 2.10639 0.00012 0.00000 0.00555 0.00586 2.11225 A19 1.92135 -0.00022 0.00000 0.00528 0.00548 1.92684 A20 1.88242 0.00015 0.00000 -0.00856 -0.00814 1.87428 A21 1.98047 -0.00057 0.00000 -0.00463 -0.00563 1.97484 A22 1.84793 0.00021 0.00000 0.00614 0.00600 1.85393 A23 1.91939 0.00053 0.00000 -0.00286 -0.00341 1.91597 A24 1.90715 -0.00004 0.00000 0.00532 0.00646 1.91361 A25 1.98365 -0.00021 0.00000 -0.01278 -0.01409 1.96956 A26 1.92506 -0.00027 0.00000 0.00691 0.00747 1.93253 A27 1.86699 0.00020 0.00000 0.00776 0.00799 1.87498 A28 1.91919 0.00033 0.00000 -0.00316 -0.00398 1.91521 A29 1.90544 -0.00015 0.00000 0.00819 0.00987 1.91532 A30 1.85854 0.00011 0.00000 -0.00620 -0.00642 1.85212 A31 1.80989 -0.00202 0.00000 -0.14542 -0.13960 1.67029 A32 1.85634 0.00067 0.00000 0.02619 0.01690 1.87324 A33 1.53154 0.00040 0.00000 0.02706 0.03388 1.56542 A34 1.86653 0.00048 0.00000 0.01117 0.00978 1.87630 A35 2.07822 0.00110 0.00000 0.08364 0.08318 2.16140 A36 2.21601 -0.00119 0.00000 -0.05246 -0.05320 2.16281 A37 1.90579 -0.00053 0.00000 -0.00684 -0.00652 1.89926 A38 2.35465 0.00027 0.00000 0.00417 0.00395 2.35861 A39 2.02274 0.00026 0.00000 0.00265 0.00250 2.02524 A40 1.89230 -0.00027 0.00000 -0.02653 -0.03446 1.85784 A41 1.74574 -0.00137 0.00000 0.04443 0.04753 1.79327 A42 1.59572 0.00058 0.00000 -0.00655 -0.00249 1.59323 A43 1.86453 0.00057 0.00000 -0.00833 -0.00732 1.85722 A44 2.18202 -0.00048 0.00000 0.01447 0.01581 2.19783 A45 2.08945 0.00044 0.00000 -0.01074 -0.01254 2.07692 A46 1.88357 -0.00020 0.00000 0.00178 0.00146 1.88503 A47 1.90435 -0.00031 0.00000 0.00231 0.00180 1.90615 A48 2.34910 0.00014 0.00000 0.00272 0.00294 2.35203 A49 2.02973 0.00017 0.00000 -0.00500 -0.00475 2.02498 D1 -2.96977 0.00016 0.00000 -0.02017 -0.01869 -2.98846 D2 0.62728 -0.00037 0.00000 -0.03610 -0.03564 0.59163 D3 -1.21049 0.00071 0.00000 -0.02404 -0.01939 -1.22988 D4 0.00924 -0.00011 0.00000 -0.00906 -0.00929 -0.00005 D5 -2.67690 -0.00064 0.00000 -0.02498 -0.02624 -2.70314 D6 1.76852 0.00043 0.00000 -0.01293 -0.00999 1.75853 D7 -0.01915 0.00022 0.00000 0.05495 0.05497 0.03582 D8 2.96647 -0.00006 0.00000 0.04222 0.04064 3.00711 D9 -2.99860 0.00044 0.00000 0.04699 0.04852 -2.95008 D10 -0.01298 0.00017 0.00000 0.03426 0.03419 0.02121 D11 -0.62352 0.00046 0.00000 0.01299 0.01244 -0.61108 D12 -2.78797 0.00039 0.00000 0.02127 0.02232 -2.76564 D13 1.48079 0.00029 0.00000 0.02075 0.02157 1.50236 D14 2.94992 -0.00005 0.00000 0.00826 0.00650 2.95642 D15 0.78547 -0.00013 0.00000 0.01653 0.01639 0.80186 D16 -1.22896 -0.00023 0.00000 0.01602 0.01564 -1.21332 D17 1.12294 0.00046 0.00000 0.04432 0.04061 1.16355 D18 -1.04151 0.00038 0.00000 0.05260 0.05050 -0.99101 D19 -3.05594 0.00028 0.00000 0.05208 0.04975 -3.00619 D20 1.09273 -0.00070 0.00000 -0.18163 -0.17987 0.91286 D21 3.04121 -0.00075 0.00000 -0.18033 -0.17985 2.86136 D22 -1.13837 -0.00035 0.00000 -0.18686 -0.18647 -1.32484 D23 -3.06933 -0.00060 0.00000 -0.20588 -0.20478 3.00908 D24 -1.12085 -0.00065 0.00000 -0.20458 -0.20475 -1.32560 D25 0.98277 -0.00025 0.00000 -0.21110 -0.21138 0.77138 D26 -1.00814 -0.00101 0.00000 -0.20837 -0.20601 -1.21415 D27 0.94034 -0.00105 0.00000 -0.20707 -0.20599 0.73435 D28 3.04395 -0.00066 0.00000 -0.21359 -0.21261 2.83134 D29 2.94468 -0.00024 0.00000 -0.01511 -0.01678 2.92789 D30 -0.04040 0.00009 0.00000 -0.00123 -0.00117 -0.04157 D31 -0.57307 0.00001 0.00000 -0.03826 -0.03899 -0.61206 D32 2.72504 0.00034 0.00000 -0.02439 -0.02337 2.70167 D33 1.18202 -0.00057 0.00000 -0.00666 -0.01110 1.17092 D34 -1.80306 -0.00024 0.00000 0.00721 0.00452 -1.79854 D35 2.68611 -0.00021 0.00000 0.00511 0.00416 2.69027 D36 -1.58859 0.00000 0.00000 0.01044 0.00964 -1.57896 D37 0.52660 -0.00031 0.00000 0.00819 0.00855 0.53516 D38 -0.81696 0.00013 0.00000 -0.01625 -0.01643 -0.83339 D39 1.19153 0.00033 0.00000 -0.01092 -0.01096 1.18057 D40 -2.97646 0.00002 0.00000 -0.01317 -0.01204 -2.98850 D41 0.98180 -0.00044 0.00000 0.02225 0.02407 1.00587 D42 2.99028 -0.00023 0.00000 0.02759 0.02954 3.01983 D43 -1.17770 -0.00055 0.00000 0.02534 0.02846 -1.14924 D44 -2.94776 0.00059 0.00000 -0.13685 -0.13759 -3.08535 D45 -0.98264 0.00053 0.00000 -0.17532 -0.17671 -1.15934 D46 1.25143 -0.00047 0.00000 -0.21684 -0.21769 1.03374 D47 1.22334 0.00027 0.00000 -0.13218 -0.13218 1.09116 D48 -3.09472 0.00022 0.00000 -0.17065 -0.17130 3.01717 D49 -0.86065 -0.00078 0.00000 -0.21217 -0.21228 -1.07294 D50 -0.83513 0.00076 0.00000 -0.14280 -0.14425 -0.97938 D51 1.12999 0.00070 0.00000 -0.18126 -0.18336 0.94663 D52 -2.91913 -0.00030 0.00000 -0.22279 -0.22435 3.13971 D53 0.05686 -0.00014 0.00000 -0.00257 -0.00279 0.05408 D54 2.22448 -0.00039 0.00000 -0.00534 -0.00629 2.21820 D55 -2.02566 -0.00016 0.00000 -0.00988 -0.01062 -2.03628 D56 -2.10371 0.00016 0.00000 -0.00393 -0.00329 -2.10700 D57 0.06391 -0.00009 0.00000 -0.00670 -0.00679 0.05712 D58 2.09695 0.00014 0.00000 -0.01125 -0.01112 2.08583 D59 2.15813 -0.00036 0.00000 -0.01277 -0.01231 2.14582 D60 -1.95744 -0.00061 0.00000 -0.01554 -0.01580 -1.97324 D61 0.07560 -0.00038 0.00000 -0.02009 -0.02014 0.05547 D62 1.96067 0.00017 0.00000 -0.07047 -0.07475 1.88592 D63 -1.18269 0.00006 0.00000 -0.08426 -0.08670 -1.26939 D64 0.00295 0.00010 0.00000 -0.04170 -0.04043 -0.03749 D65 -3.14041 0.00000 0.00000 -0.05549 -0.05239 3.09039 D66 -2.66230 -0.00021 0.00000 -0.09820 -0.10372 -2.76602 D67 0.47753 -0.00031 0.00000 -0.11200 -0.11568 0.36186 D68 -0.06234 0.00026 0.00000 0.20993 0.20838 0.14604 D69 -1.92988 0.00167 0.00000 0.17431 0.17225 -1.75764 D70 1.77713 0.00055 0.00000 0.18725 0.18493 1.96206 D71 1.86330 -0.00153 0.00000 0.06189 0.06255 1.92586 D72 -0.00424 -0.00012 0.00000 0.02627 0.02642 0.02218 D73 -2.58040 -0.00124 0.00000 0.03921 0.03910 -2.54130 D74 -1.80373 -0.00030 0.00000 0.17524 0.17452 -1.62921 D75 2.61191 0.00111 0.00000 0.13962 0.13839 2.75030 D76 0.03574 -0.00001 0.00000 0.15256 0.15107 0.18681 D77 -0.00028 -0.00004 0.00000 0.03996 0.03759 0.03730 D78 -3.14049 0.00004 0.00000 0.05081 0.04697 -3.09352 D79 -1.96580 0.00076 0.00000 0.01100 0.01691 -1.94889 D80 1.17211 0.00040 0.00000 0.02342 0.02854 1.20065 D81 0.00423 0.00009 0.00000 -0.00274 -0.00416 0.00007 D82 -3.14105 -0.00027 0.00000 0.00967 0.00747 -3.13357 D83 2.61619 0.00078 0.00000 -0.00516 -0.00497 2.61122 D84 -0.52908 0.00042 0.00000 0.00726 0.00666 -0.52243 D85 -0.00238 -0.00003 0.00000 -0.02340 -0.02115 -0.02353 D86 -3.14105 0.00026 0.00000 -0.03328 -0.03035 3.11178 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.478978 0.001800 NO RMS Displacement 0.118948 0.001200 NO Predicted change in Energy=-2.029231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476133 0.654837 -0.255515 2 6 0 -2.148586 0.400858 0.074707 3 6 0 -2.997709 2.952757 0.126067 4 6 0 -3.916892 1.954209 -0.208207 5 1 0 -4.097166 -0.145833 -0.680658 6 1 0 -4.918780 2.208664 -0.582699 7 1 0 -3.254565 4.013649 -0.019653 8 1 0 -1.737796 -0.607697 -0.096812 9 6 0 -1.915825 2.671850 1.118505 10 1 0 -1.034158 3.342931 0.936789 11 1 0 -2.313673 2.943820 2.135921 12 6 0 -1.465171 1.217391 1.117182 13 1 0 -0.349142 1.166007 0.994363 14 1 0 -1.691726 0.748183 2.115256 15 6 0 -1.908765 2.601176 -1.752903 16 6 0 -0.823407 3.576591 -1.479071 17 6 0 -1.345766 1.306091 -1.677473 18 8 0 0.363251 2.868893 -1.194032 19 8 0 -0.738715 4.794210 -1.460631 20 6 0 0.090935 1.491235 -1.323403 21 1 0 -1.635213 0.444193 -2.285196 22 8 0 1.034433 0.739166 -1.138485 23 1 0 -2.812500 2.840091 -2.314494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391379 0.000000 3 C 2.378009 2.689951 0.000000 4 C 1.372907 2.370622 1.397760 0.000000 5 H 1.098864 2.160188 3.385390 2.160066 0.000000 6 H 2.145380 3.372584 2.178655 1.099441 2.495657 7 H 3.374364 3.779465 1.101227 2.171525 4.295136 8 H 2.154297 1.102429 3.783369 3.365149 2.474029 9 C 2.896693 2.510198 1.494762 2.505881 3.991813 10 H 3.822392 3.262044 2.159871 3.398488 4.916262 11 H 3.508521 3.277577 2.123087 3.007420 4.545318 12 C 2.498946 1.490146 2.518427 2.882793 3.466700 13 H 3.406107 2.160837 3.310788 3.846593 4.309791 14 H 2.968733 2.119716 3.243857 3.435745 3.795068 15 C 2.913254 2.870379 2.199985 2.614809 3.672175 16 C 4.131670 3.775661 2.773667 3.717105 5.021096 17 C 2.642833 2.129344 2.948420 3.031417 3.266792 18 O 4.530312 3.743023 3.611889 4.486437 5.408090 19 O 5.106875 4.862772 3.318376 4.442407 6.024249 20 C 3.816271 2.856412 3.711702 4.185772 4.542390 21 H 2.748266 2.415487 3.736773 3.435126 2.997313 22 O 4.596951 3.423142 4.770455 5.182410 5.227441 23 H 3.074921 3.478351 2.450170 2.537896 3.638067 6 7 8 9 10 6 H 0.000000 7 H 2.518849 0.000000 8 H 4.276287 4.864501 0.000000 9 C 3.482294 2.210894 3.502016 0.000000 10 H 4.322696 2.508954 4.143779 1.122813 0.000000 11 H 3.836395 2.583855 4.234383 1.125782 1.798435 12 C 3.974875 3.509043 2.208858 1.522676 2.176290 13 H 4.945286 4.192705 2.503008 2.176573 2.282884 14 H 4.452622 4.202804 2.594952 2.178124 2.924705 15 C 3.253250 2.609677 3.615070 2.872286 2.923967 16 C 4.409851 2.869051 4.500557 2.959617 2.436267 17 C 3.844425 3.704423 2.512919 3.163504 3.328691 18 O 5.358123 3.972181 4.207727 3.252820 2.591884 19 O 4.992871 3.002532 5.660280 3.541461 2.818000 20 C 5.114743 4.388018 3.042088 3.373996 3.130987 21 H 4.098008 4.527251 2.430231 4.077546 4.375516 22 O 6.157034 5.510856 3.253364 4.187278 3.919876 23 H 2.798970 2.615139 4.237965 3.552156 3.739811 11 12 13 14 15 11 H 0.000000 12 C 2.176773 0.000000 13 H 2.884988 1.123942 0.000000 14 H 2.282118 1.125893 1.798196 0.000000 15 C 3.924832 3.216991 3.469814 4.294572 0.000000 16 C 3.960992 3.566261 3.486219 4.655433 1.484730 17 C 4.261569 2.798611 2.855099 3.849123 1.414179 18 O 4.273186 3.378209 2.862935 4.435282 2.355009 19 O 4.340464 4.468389 4.398025 5.483205 2.502767 20 C 4.456351 2.907389 2.381487 3.943905 2.327067 21 H 5.123936 3.493269 3.595901 4.411302 2.238468 22 O 5.176104 3.400699 2.577890 4.244863 3.536525 23 H 4.479484 4.028009 4.451879 5.025425 1.090504 16 17 18 19 20 16 C 0.000000 17 C 2.338245 0.000000 18 O 1.410759 2.365756 0.000000 19 O 1.220700 3.547182 2.234335 0.000000 20 C 2.282316 1.491225 1.410260 3.408342 0.000000 21 H 3.334784 1.093607 3.326209 4.517329 2.236276 22 O 3.408600 2.505446 2.233676 4.437479 1.220652 23 H 2.279660 2.215911 3.367737 2.974600 3.351359 21 22 23 21 H 0.000000 22 O 2.920439 0.000000 23 H 2.669680 4.538257 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 -2.326208 -0.516325 -0.740032 2 6 0 -1.436159 -1.312393 -0.025871 3 6 0 -1.290188 1.353548 0.301681 4 6 0 -2.267783 0.843082 -0.557078 5 1 0 -2.946957 -0.962132 -1.529607 6 1 0 -2.865486 1.509674 -1.195182 7 1 0 -1.078907 2.434148 0.320762 8 1 0 -1.367477 -2.386264 -0.265521 9 6 0 -0.892534 0.587473 1.522056 10 1 0 0.156030 0.850881 1.825105 11 1 0 -1.558017 0.927097 2.364180 12 6 0 -1.015397 -0.920319 1.348819 13 1 0 -0.043907 -1.414278 1.623514 14 1 0 -1.784734 -1.323931 2.064956 15 6 0 0.288527 0.718872 -1.092874 16 6 0 1.423041 1.144613 -0.234943 17 6 0 0.283041 -0.695034 -1.120094 18 8 0 2.056913 -0.003787 0.284312 19 8 0 1.906894 2.217057 0.090413 20 6 0 1.406467 -1.137620 -0.245003 21 1 0 -0.003906 -1.319332 -1.970911 22 8 0 1.862493 -2.220198 0.086749 23 1 0 -0.153891 1.344184 -1.869051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207954 0.8860800 0.6802166 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 471.1566673131 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 -0.040989 -0.007217 0.014850 Ang= -5.07 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) = -0.484109043620E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 -0.000152383 -0.020458163 0.000185673 2 6 0.014315646 -0.006049502 -0.001688363 3 6 0.003401956 -0.000117943 -0.000087219 4 6 -0.009161661 0.021151346 -0.000153676 5 1 -0.001744435 -0.000558131 -0.000172810 6 1 -0.000620989 0.002227975 -0.000280949 7 1 0.000594373 0.000500024 -0.000491925 8 1 0.001670802 -0.000655467 0.001090084 9 6 -0.003632221 -0.000311979 -0.002522401 10 1 0.000168348 0.000877185 -0.000602484 11 1 -0.000147410 -0.000575094 -0.000134774 12 6 -0.001494973 0.000900971 0.000715132 13 1 -0.000210464 -0.000768296 0.000093707 14 1 -0.000433870 0.000654238 0.000088636 15 6 -0.002314698 -0.000492736 0.005698504 16 6 -0.001059784 -0.001421228 -0.002976135 17 6 0.000706171 0.000820782 0.002682205 18 8 -0.000250919 -0.001016606 -0.000406775 19 8 -0.000386954 -0.000166036 0.000869423 20 6 0.000852104 0.000840519 -0.000447579 21 1 -0.001723237 -0.000013204 0.000705355 22 8 -0.000129625 0.000218791 -0.000061751 23 1 0.001754223 0.004412553 -0.002101878 ------------------------------------------------------------------- Cartesian Forces: Max 0.021151346 RMS 0.004404807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022018432 RMS 0.002267210 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 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10141 -0.00220 0.00322 0.00654 0.00792 Eigenvalues --- 0.01093 0.01228 0.01313 0.01488 0.01929 Eigenvalues --- 0.01982 0.02531 0.02663 0.03011 0.03057 Eigenvalues --- 0.03488 0.03613 0.03639 0.03711 0.03861 Eigenvalues --- 0.03995 0.04117 0.04329 0.04639 0.04751 Eigenvalues --- 0.05651 0.06391 0.06458 0.07051 0.07287 Eigenvalues --- 0.07704 0.09021 0.09544 0.11572 0.12482 Eigenvalues --- 0.13144 0.13979 0.15899 0.16739 0.23892 Eigenvalues --- 0.25772 0.27998 0.28776 0.29989 0.31911 Eigenvalues --- 0.32241 0.32325 0.32568 0.32688 0.33580 Eigenvalues --- 0.34049 0.35345 0.37239 0.37322 0.38297 Eigenvalues --- 0.38806 0.39914 0.41142 0.49136 0.53126 Eigenvalues --- 0.73280 1.28761 1.29709 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61227 -0.50678 -0.22631 0.20425 0.19744 R18 D70 A33 D74 D75 1 0.13974 0.11793 0.11581 -0.11538 -0.08132 RFO step: Lambda0=2.699191566D-07 Lambda=-4.18217486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08640197 RMS(Int)= 0.00314528 Iteration 2 RMS(Cart)= 0.00400177 RMS(Int)= 0.00103855 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00103854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 0.00910 0.00000 0.02721 0.02789 2.65721 R2 2.59442 0.02202 0.00000 0.12183 0.12276 2.71718 R3 2.07655 0.00146 0.00000 -0.00335 -0.00335 2.07321 R4 2.08329 0.00105 0.00000 0.00136 0.00136 2.08464 R5 2.81597 -0.00005 0.00000 0.00514 0.00440 2.82036 R6 4.02388 -0.00089 0.00000 -0.05263 -0.05208 3.97180 R7 2.64138 -0.00045 0.00000 -0.04319 -0.04300 2.59838 R8 2.08102 0.00041 0.00000 0.00556 0.00556 2.08658 R9 2.82469 -0.00247 0.00000 -0.01456 -0.01455 2.81014 R10 4.15737 -0.00167 0.00000 0.00013 -0.00023 4.15714 R11 2.07764 0.00118 0.00000 -0.00343 -0.00343 2.07421 R12 2.12181 0.00075 0.00000 0.00480 0.00480 2.12661 R13 2.12742 -0.00021 0.00000 -0.00230 -0.00230 2.12512 R14 2.87744 0.00278 0.00000 -0.00817 -0.00925 2.86819 R15 2.12394 -0.00018 0.00000 0.00040 0.00040 2.12434 R16 2.12763 -0.00011 0.00000 -0.00094 -0.00094 2.12669 R17 2.80573 -0.00214 0.00000 0.00043 -0.00001 2.80572 R18 2.67241 0.00449 0.00000 0.01229 0.01280 2.68522 R19 2.06075 0.00060 0.00000 0.00046 0.00046 2.06122 R20 2.66595 -0.00066 0.00000 -0.00209 -0.00298 2.66297 R21 2.30679 -0.00018 0.00000 0.00087 0.00087 2.30766 R22 2.81801 0.00040 0.00000 0.00531 0.00612 2.82412 R23 2.06662 0.00007 0.00000 0.00391 0.00391 2.07053 R24 2.66500 -0.00186 0.00000 -0.00513 -0.00526 2.65975 R25 2.30670 -0.00024 0.00000 0.00028 0.00028 2.30698 A1 2.06110 -0.00268 0.00000 -0.01082 -0.01147 2.04964 A2 2.09215 0.00231 0.00000 0.05492 0.05522 2.14736 A3 2.11941 0.00026 0.00000 -0.04140 -0.04130 2.07810 A4 2.07784 0.00043 0.00000 0.01737 0.01717 2.09501 A5 2.09855 -0.00149 0.00000 -0.02548 -0.02531 2.07324 A6 1.65774 0.00000 0.00000 0.02133 0.01986 1.67760 A7 2.02555 0.00105 0.00000 0.00359 0.00373 2.02928 A8 1.69150 0.00198 0.00000 0.02096 0.02173 1.71323 A9 1.74143 -0.00191 0.00000 -0.03113 -0.03155 1.70988 A10 2.09809 -0.00108 0.00000 0.01139 0.01183 2.10992 A11 2.09497 0.00049 0.00000 0.03316 0.03303 2.12800 A12 1.57788 0.00193 0.00000 0.00485 0.00384 1.58172 A13 2.02386 0.00052 0.00000 -0.02776 -0.02916 1.99469 A14 1.72783 0.00030 0.00000 -0.03714 -0.03622 1.69161 A15 1.75054 -0.00215 0.00000 -0.00885 -0.00942 1.74111 A16 2.06377 -0.00205 0.00000 -0.02182 -0.02314 2.04063 A17 2.09423 0.00304 0.00000 0.01518 0.01558 2.10982 A18 2.11225 -0.00099 0.00000 0.01124 0.01171 2.12396 A19 1.92684 -0.00161 0.00000 -0.01898 -0.01822 1.90861 A20 1.87428 -0.00127 0.00000 0.01208 0.01195 1.88624 A21 1.97484 0.00407 0.00000 0.00508 0.00386 1.97870 A22 1.85393 0.00081 0.00000 0.00169 0.00161 1.85554 A23 1.91597 -0.00164 0.00000 -0.00490 -0.00540 1.91057 A24 1.91361 -0.00054 0.00000 0.00541 0.00641 1.92002 A25 1.96956 0.00104 0.00000 0.01153 0.00921 1.97877 A26 1.93253 -0.00091 0.00000 -0.00301 -0.00264 1.92989 A27 1.87498 0.00020 0.00000 0.00002 0.00104 1.87603 A28 1.91521 -0.00049 0.00000 -0.01006 -0.00943 1.90578 A29 1.91532 -0.00006 0.00000 0.00276 0.00349 1.91881 A30 1.85212 0.00019 0.00000 -0.00172 -0.00208 1.85004 A31 1.67029 0.00030 0.00000 0.01407 0.01434 1.68462 A32 1.87324 0.00057 0.00000 -0.05023 -0.05244 1.82080 A33 1.56542 -0.00036 0.00000 0.02618 0.02909 1.59451 A34 1.87630 -0.00099 0.00000 -0.00671 -0.00481 1.87150 A35 2.16140 -0.00222 0.00000 -0.08828 -0.08890 2.07250 A36 2.16281 0.00289 0.00000 0.09261 0.09194 2.25475 A37 1.89926 0.00131 0.00000 0.00751 0.00692 1.90619 A38 2.35861 -0.00083 0.00000 -0.00516 -0.00496 2.35364 A39 2.02524 -0.00048 0.00000 -0.00211 -0.00193 2.02332 A40 1.85784 0.00242 0.00000 0.04716 0.04315 1.90098 A41 1.79327 -0.00055 0.00000 0.07759 0.07840 1.87167 A42 1.59323 -0.00129 0.00000 0.00712 0.01032 1.60355 A43 1.85722 -0.00115 0.00000 -0.00218 -0.00481 1.85240 A44 2.19783 0.00068 0.00000 -0.02543 -0.02827 2.16955 A45 2.07692 0.00019 0.00000 -0.04641 -0.04981 2.02711 A46 1.88503 0.00017 0.00000 -0.00223 -0.00249 1.88254 A47 1.90615 0.00064 0.00000 0.00353 0.00494 1.91109 A48 2.35203 -0.00022 0.00000 -0.00213 -0.00284 2.34919 A49 2.02498 -0.00042 0.00000 -0.00138 -0.00208 2.02290 D1 -2.98846 0.00028 0.00000 -0.01044 -0.01006 -2.99851 D2 0.59163 0.00004 0.00000 0.00008 0.00010 0.59173 D3 -1.22988 0.00266 0.00000 0.02966 0.03105 -1.19883 D4 -0.00005 -0.00051 0.00000 0.00517 0.00535 0.00530 D5 -2.70314 -0.00074 0.00000 0.01570 0.01550 -2.68764 D6 1.75853 0.00187 0.00000 0.04528 0.04646 1.80499 D7 0.03582 -0.00067 0.00000 0.02480 0.02440 0.06022 D8 3.00711 -0.00078 0.00000 0.05585 0.05506 3.06216 D9 -2.95008 -0.00005 0.00000 0.00000 0.00082 -2.94926 D10 0.02121 -0.00017 0.00000 0.03105 0.03147 0.05268 D11 -0.61108 -0.00064 0.00000 -0.07840 -0.07831 -0.68939 D12 -2.76564 -0.00007 0.00000 -0.07140 -0.07068 -2.83632 D13 1.50236 0.00007 0.00000 -0.06777 -0.06741 1.43496 D14 2.95642 -0.00075 0.00000 -0.07180 -0.07215 2.88427 D15 0.80186 -0.00017 0.00000 -0.06480 -0.06452 0.73734 D16 -1.21332 -0.00004 0.00000 -0.06117 -0.06124 -1.27456 D17 1.16355 -0.00229 0.00000 -0.08010 -0.08106 1.08249 D18 -0.99101 -0.00172 0.00000 -0.07310 -0.07343 -1.06444 D19 -3.00619 -0.00158 0.00000 -0.06948 -0.07015 -3.07634 D20 0.91286 0.00103 0.00000 -0.11826 -0.12035 0.79251 D21 2.86136 0.00041 0.00000 -0.07205 -0.07129 2.79007 D22 -1.32484 0.00017 0.00000 -0.10603 -0.10617 -1.43101 D23 3.00908 0.00180 0.00000 -0.09286 -0.09432 2.91476 D24 -1.32560 0.00119 0.00000 -0.04665 -0.04526 -1.37086 D25 0.77138 0.00095 0.00000 -0.08063 -0.08014 0.69124 D26 -1.21415 0.00297 0.00000 -0.09081 -0.09243 -1.30658 D27 0.73435 0.00235 0.00000 -0.04460 -0.04337 0.69099 D28 2.83134 0.00211 0.00000 -0.07858 -0.07825 2.75309 D29 2.92789 0.00064 0.00000 -0.03976 -0.04049 2.88741 D30 -0.04157 0.00035 0.00000 -0.07150 -0.07176 -0.11333 D31 -0.61206 0.00055 0.00000 0.00227 0.00235 -0.60972 D32 2.70167 0.00026 0.00000 -0.02947 -0.02893 2.67273 D33 1.17092 -0.00074 0.00000 -0.00077 -0.00183 1.16909 D34 -1.79854 -0.00103 0.00000 -0.03251 -0.03310 -1.83164 D35 2.69027 0.00139 0.00000 -0.08089 -0.08111 2.60915 D36 -1.57896 0.00080 0.00000 -0.08204 -0.08218 -1.66114 D37 0.53516 0.00179 0.00000 -0.06377 -0.06322 0.47194 D38 -0.83339 0.00096 0.00000 -0.03267 -0.03294 -0.86633 D39 1.18057 0.00037 0.00000 -0.03383 -0.03401 1.14656 D40 -2.98850 0.00136 0.00000 -0.01556 -0.01505 -3.00354 D41 1.00587 0.00028 0.00000 -0.08954 -0.08802 0.91785 D42 3.01983 -0.00030 0.00000 -0.09069 -0.08908 2.93074 D43 -1.14924 0.00069 0.00000 -0.07242 -0.07012 -1.21936 D44 -3.08535 -0.00169 0.00000 -0.11703 -0.11637 3.08146 D45 -1.15934 -0.00250 0.00000 -0.13017 -0.12798 -1.28733 D46 1.03374 0.00057 0.00000 -0.03206 -0.03161 1.00213 D47 1.09116 -0.00098 0.00000 -0.12573 -0.12560 0.96556 D48 3.01717 -0.00180 0.00000 -0.13887 -0.13721 2.87995 D49 -1.07294 0.00128 0.00000 -0.04076 -0.04084 -1.11378 D50 -0.97938 -0.00102 0.00000 -0.08309 -0.08290 -1.06228 D51 0.94663 -0.00183 0.00000 -0.09623 -0.09452 0.85211 D52 3.13971 0.00124 0.00000 0.00188 0.00186 3.14157 D53 0.05408 0.00038 0.00000 0.11174 0.11240 0.16647 D54 2.21820 -0.00043 0.00000 0.10854 0.10844 2.32663 D55 -2.03628 -0.00052 0.00000 0.10225 0.10250 -1.93378 D56 -2.10700 0.00079 0.00000 0.13654 0.13735 -1.96966 D57 0.05712 -0.00002 0.00000 0.13334 0.13338 0.19050 D58 2.08583 -0.00011 0.00000 0.12705 0.12745 2.21328 D59 2.14582 0.00106 0.00000 0.13419 0.13483 2.28065 D60 -1.97324 0.00025 0.00000 0.13100 0.13087 -1.84237 D61 0.05547 0.00016 0.00000 0.12471 0.12494 0.18040 D62 1.88592 0.00046 0.00000 -0.05779 -0.05957 1.82635 D63 -1.26939 0.00084 0.00000 -0.03452 -0.03570 -1.30509 D64 -0.03749 -0.00005 0.00000 -0.00770 -0.00765 -0.04513 D65 3.09039 0.00034 0.00000 0.01557 0.01623 3.10662 D66 -2.76602 -0.00008 0.00000 -0.02893 -0.02997 -2.79600 D67 0.36186 0.00030 0.00000 -0.00567 -0.00610 0.35576 D68 0.14604 -0.00039 0.00000 0.12717 0.12762 0.27365 D69 -1.75764 -0.00030 0.00000 0.02152 0.02123 -1.73641 D70 1.96206 0.00022 0.00000 0.16298 0.16177 2.12383 D71 1.92586 -0.00022 0.00000 0.12077 0.12191 2.04777 D72 0.02218 -0.00013 0.00000 0.01513 0.01552 0.03771 D73 -2.54130 0.00039 0.00000 0.15658 0.15606 -2.38524 D74 -1.62921 -0.00169 0.00000 0.08874 0.08997 -1.53924 D75 2.75030 -0.00159 0.00000 -0.01690 -0.01641 2.73389 D76 0.18681 -0.00108 0.00000 0.12455 0.12412 0.31094 D77 0.03730 0.00023 0.00000 -0.00364 -0.00428 0.03303 D78 -3.09352 -0.00006 0.00000 -0.02186 -0.02305 -3.11657 D79 -1.94889 -0.00179 0.00000 -0.10085 -0.09987 -2.04876 D80 1.20065 -0.00140 0.00000 -0.10342 -0.10272 1.09792 D81 0.00007 0.00025 0.00000 -0.01805 -0.01892 -0.01885 D82 -3.13357 0.00063 0.00000 -0.02063 -0.02178 3.12783 D83 2.61122 0.00001 0.00000 -0.14093 -0.13927 2.47195 D84 -0.52243 0.00039 0.00000 -0.14350 -0.14212 -0.66455 D85 -0.02353 -0.00026 0.00000 0.01339 0.01433 -0.00920 D86 3.11178 -0.00057 0.00000 0.01541 0.01658 3.12836 Item Value Threshold Converged? Maximum Force 0.022018 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.329331 0.001800 NO RMS Displacement 0.086386 0.001200 NO Predicted change in Energy=-3.222484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.505525 0.630392 -0.274337 2 6 0 -2.170460 0.342144 0.059928 3 6 0 -2.970397 2.929295 0.146357 4 6 0 -3.929002 2.001727 -0.187304 5 1 0 -4.186069 -0.110883 -0.711355 6 1 0 -4.935767 2.301761 -0.505392 7 1 0 -3.151841 4.008897 0.002401 8 1 0 -1.761755 -0.666647 -0.119604 9 6 0 -1.868609 2.615314 1.094425 10 1 0 -0.957493 3.215902 0.819499 11 1 0 -2.179218 2.963038 2.117779 12 6 0 -1.509790 1.141076 1.133566 13 1 0 -0.392461 1.031044 1.077060 14 1 0 -1.815558 0.697756 2.121740 15 6 0 -1.932314 2.578254 -1.761141 16 6 0 -0.882146 3.611012 -1.574172 17 6 0 -1.310857 1.311223 -1.595206 18 8 0 0.334016 2.981108 -1.242560 19 8 0 -0.852734 4.830306 -1.634906 20 6 0 0.116746 1.590538 -1.252642 21 1 0 -1.491710 0.445287 -2.241701 22 8 0 1.088276 0.897085 -0.996512 23 1 0 -2.828401 2.837645 -2.326365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406137 0.000000 3 C 2.397561 2.709376 0.000000 4 C 1.437868 2.430598 1.375004 0.000000 5 H 1.097094 2.205175 3.384703 2.191765 0.000000 6 H 2.211889 3.436075 2.163621 1.097624 2.534821 7 H 3.408221 3.796248 1.104168 2.160717 4.307164 8 H 2.178759 1.103146 3.802940 3.438279 2.556628 9 C 2.914261 2.515670 1.487062 2.502906 4.007944 10 H 3.791281 3.210408 2.141739 3.364185 4.882082 11 H 3.594794 3.332253 2.124525 3.049470 4.634700 12 C 2.495185 1.492473 2.511112 2.887561 3.483333 13 H 3.417303 2.161115 3.333964 3.879170 4.346710 14 H 2.932868 2.122141 3.196178 3.390969 3.781488 15 C 2.912000 2.893647 2.199863 2.606934 3.662365 16 C 4.178012 3.874988 2.790296 3.714368 5.051026 17 C 2.650433 2.101785 2.899185 3.051830 3.327224 18 O 4.604932 3.864324 3.584818 4.499563 5.502159 19 O 5.150507 4.975184 3.357266 4.422650 6.031535 20 C 3.872958 2.917642 3.644162 4.203819 4.658545 21 H 2.821389 2.401841 3.749618 3.547315 3.148151 22 O 4.657861 3.470358 4.680689 5.200781 5.377362 23 H 3.088896 3.514941 2.478491 2.546696 3.625649 6 7 8 9 10 6 H 0.000000 7 H 2.520825 0.000000 8 H 4.362870 4.879338 0.000000 9 C 3.473499 2.186614 3.500935 0.000000 10 H 4.291580 2.472176 4.074671 1.125355 0.000000 11 H 3.862237 2.552380 4.284247 1.124564 1.800579 12 C 3.971234 3.492889 2.213997 1.517781 2.169925 13 H 4.975993 4.199605 2.487795 2.165461 2.271388 14 H 4.382963 4.152217 2.624522 2.176055 2.961953 15 C 3.267122 2.577609 3.640483 2.856516 2.831355 16 C 4.391842 2.792026 4.603026 3.014288 2.427230 17 C 3.912651 3.635797 2.508521 3.040699 3.095718 18 O 5.364284 3.841547 4.354239 3.232160 2.444424 19 O 4.933610 2.939622 5.773989 3.658884 2.939621 20 C 5.156754 4.255262 3.147606 3.240450 2.844216 21 H 4.280513 4.526737 2.410937 3.997600 4.163249 22 O 6.205111 5.353484 3.367031 4.008427 3.586081 23 H 2.836213 2.626708 4.276399 3.559836 3.679652 11 12 13 14 15 11 H 0.000000 12 C 2.176317 0.000000 13 H 2.829876 1.124154 0.000000 14 H 2.294290 1.125395 1.796564 0.000000 15 C 3.905770 3.259346 3.580557 4.315862 0.000000 16 C 3.966455 3.718383 3.731629 4.797716 1.484722 17 C 4.155574 2.741299 2.839534 3.800888 1.420955 18 O 4.196254 3.525807 3.116272 4.599226 2.359549 19 O 4.396463 4.659032 4.690522 5.667220 2.500633 20 C 4.302899 2.922605 2.449456 3.989650 2.330837 21 H 5.081024 3.446285 3.544804 4.382720 2.230385 22 O 4.964220 3.368488 2.551515 4.265616 3.540473 23 H 4.493059 4.072863 4.558609 5.038910 1.090750 16 17 18 19 20 16 C 0.000000 17 C 2.339502 0.000000 18 O 1.409183 2.370334 0.000000 19 O 1.221159 3.549000 2.232004 0.000000 20 C 2.276727 1.494462 1.407477 3.403250 0.000000 21 H 3.292261 1.095677 3.280541 4.472682 2.208386 22 O 3.403183 2.507146 2.229932 4.432300 1.220799 23 H 2.225264 2.273214 3.346057 2.889996 3.373729 21 22 23 21 H 0.000000 22 O 2.900163 0.000000 23 H 2.741767 4.568877 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 -2.385133 -0.266341 -0.813599 2 6 0 -1.578441 -1.236048 -0.192199 3 6 0 -1.171841 1.361662 0.461480 4 6 0 -2.186761 1.105148 -0.430021 5 1 0 -3.055012 -0.493714 -1.652156 6 1 0 -2.732274 1.914957 -0.931420 7 1 0 -0.803284 2.390329 0.620218 8 1 0 -1.597221 -2.280167 -0.547720 9 6 0 -0.824644 0.412402 1.552220 10 1 0 0.274642 0.491537 1.779667 11 1 0 -1.364194 0.738533 2.483438 12 6 0 -1.171782 -1.029328 1.228846 13 1 0 -0.298265 -1.687172 1.489483 14 1 0 -2.024080 -1.373769 1.878047 15 6 0 0.326405 0.771564 -1.037332 16 6 0 1.521364 1.089078 -0.215347 17 6 0 0.222575 -0.644218 -1.099711 18 8 0 2.090652 -0.109951 0.257981 19 8 0 2.082001 2.118237 0.127796 20 6 0 1.337838 -1.179773 -0.261388 21 1 0 -0.009734 -1.206838 -2.010755 22 8 0 1.716596 -2.298259 0.048256 23 1 0 -0.042056 1.521213 -1.738758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277311 0.8762948 0.6699059 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 470.4085437232 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998699 -0.037852 0.000068 0.034175 Ang= -5.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.447563191174E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.005914601 0.036648822 0.007838571 2 6 -0.008061625 0.006845433 -0.007263396 3 6 0.011538115 0.017424784 -0.000174817 4 6 0.003497311 -0.053460709 -0.004087969 5 1 0.002363137 -0.000711629 0.000354740 6 1 0.000622105 -0.001638814 -0.002290566 7 1 -0.002038120 0.000460493 0.000377748 8 1 -0.000565815 0.000662198 0.000812966 9 6 0.001065956 -0.000350644 -0.000861079 10 1 0.000318862 0.000630893 0.001291652 11 1 -0.000628168 -0.000766769 0.000232647 12 6 0.000971532 -0.003128966 0.001979453 13 1 0.000078144 -0.001398536 -0.000512677 14 1 -0.000876714 0.000517402 0.000299817 15 6 0.004961986 0.000455278 0.007163051 16 6 -0.000390674 0.000852995 0.002525542 17 6 -0.003408140 0.004558477 -0.009914958 18 8 0.000853113 -0.000513588 -0.001024398 19 8 -0.000261206 -0.000297723 -0.000248070 20 6 0.000696302 -0.000240930 0.003135888 21 1 -0.004381659 -0.002013335 0.002429580 22 8 -0.000357677 -0.000184856 -0.000544906 23 1 -0.000082164 -0.004350274 -0.001518816 ------------------------------------------------------------------- Cartesian Forces: Max 0.053460709 RMS 0.008722120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038247778 RMS 0.003811815 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 --- -0.10191 -0.00792 0.00407 0.00690 0.00789 Eigenvalues --- 0.01083 0.01229 0.01332 0.01515 0.01940 Eigenvalues --- 0.01999 0.02586 0.02809 0.02967 0.03110 Eigenvalues --- 0.03476 0.03607 0.03634 0.03708 0.03861 Eigenvalues --- 0.03991 0.04100 0.04259 0.04628 0.04725 Eigenvalues --- 0.05716 0.06401 0.06583 0.07046 0.07291 Eigenvalues --- 0.07667 0.09027 0.09561 0.11579 0.12578 Eigenvalues --- 0.13418 0.14053 0.15872 0.16743 0.23875 Eigenvalues --- 0.26702 0.28690 0.28903 0.30031 0.31919 Eigenvalues --- 0.32241 0.32328 0.32621 0.32688 0.33643 Eigenvalues --- 0.34066 0.35399 0.37216 0.37525 0.38442 Eigenvalues --- 0.38792 0.39950 0.41146 0.49122 0.53509 Eigenvalues --- 0.73310 1.28761 1.29708 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61431 -0.49963 -0.21712 0.20567 0.19158 D70 R18 A33 D74 D73 1 0.14469 0.14117 0.12127 -0.09518 0.09422 RFO step: Lambda0=1.141197184D-03 Lambda=-1.07131011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.07132344 RMS(Int)= 0.00307476 Iteration 2 RMS(Cart)= 0.00362236 RMS(Int)= 0.00075866 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00075863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65721 -0.00819 0.00000 -0.06171 -0.06271 2.59451 R2 2.71718 -0.03825 0.00000 -0.14293 -0.14315 2.57403 R3 2.07321 -0.00113 0.00000 0.00860 0.00860 2.08181 R4 2.08464 -0.00095 0.00000 -0.00171 -0.00171 2.08293 R5 2.82036 -0.00079 0.00000 0.00422 0.00478 2.82514 R6 3.97180 -0.00142 0.00000 0.12755 0.12702 4.09882 R7 2.59838 0.01791 0.00000 0.07425 0.07503 2.67341 R8 2.08658 0.00074 0.00000 -0.00432 -0.00432 2.08225 R9 2.81014 0.00022 0.00000 -0.00239 -0.00259 2.80755 R10 4.15714 -0.00262 0.00000 0.04579 0.04593 4.20307 R11 2.07421 -0.00035 0.00000 0.00702 0.00702 2.08122 R12 2.12661 0.00028 0.00000 0.00206 0.00206 2.12867 R13 2.12512 0.00015 0.00000 0.00001 0.00001 2.12513 R14 2.86819 -0.00077 0.00000 0.01425 0.01473 2.88292 R15 2.12434 0.00024 0.00000 -0.00341 -0.00341 2.12093 R16 2.12669 0.00030 0.00000 0.00418 0.00418 2.13087 R17 2.80572 -0.00004 0.00000 -0.00339 -0.00304 2.80268 R18 2.68522 -0.00858 0.00000 -0.03794 -0.03770 2.64751 R19 2.06122 -0.00018 0.00000 0.00329 0.00329 2.06451 R20 2.66297 0.00132 0.00000 0.00646 0.00656 2.66953 R21 2.30766 -0.00029 0.00000 -0.00134 -0.00134 2.30632 R22 2.82412 0.00072 0.00000 0.00441 0.00411 2.82823 R23 2.07053 0.00088 0.00000 0.00069 0.00069 2.07122 R24 2.65975 0.00075 0.00000 0.00544 0.00515 2.66489 R25 2.30698 -0.00029 0.00000 -0.00090 -0.00090 2.30607 A1 2.04964 0.00595 0.00000 0.02429 0.02281 2.07245 A2 2.14736 -0.00528 0.00000 -0.06366 -0.06307 2.08429 A3 2.07810 -0.00071 0.00000 0.04120 0.04200 2.12010 A4 2.09501 -0.00039 0.00000 0.01226 0.01253 2.10754 A5 2.07324 0.00106 0.00000 -0.01884 -0.01933 2.05391 A6 1.67760 -0.00018 0.00000 0.01730 0.01701 1.69461 A7 2.02928 -0.00147 0.00000 0.00342 0.00384 2.03312 A8 1.71323 -0.00075 0.00000 -0.00703 -0.00671 1.70651 A9 1.70988 0.00285 0.00000 -0.00358 -0.00406 1.70582 A10 2.10992 0.00298 0.00000 0.00973 0.00948 2.11940 A11 2.12800 -0.00384 0.00000 -0.03091 -0.03236 2.09564 A12 1.58172 -0.00311 0.00000 -0.01427 -0.01432 1.56740 A13 1.99469 0.00086 0.00000 0.02765 0.02912 2.02382 A14 1.69161 0.00016 0.00000 0.03263 0.03318 1.72479 A15 1.74111 0.00316 0.00000 -0.03746 -0.03929 1.70182 A16 2.04063 0.00192 0.00000 0.03733 0.03772 2.07835 A17 2.10982 -0.00282 0.00000 0.01571 0.01545 2.12526 A18 2.12396 0.00083 0.00000 -0.05529 -0.05546 2.06850 A19 1.90861 0.00094 0.00000 0.00017 0.00107 1.90968 A20 1.88624 0.00186 0.00000 0.00711 0.00777 1.89400 A21 1.97870 -0.00394 0.00000 -0.00954 -0.01213 1.96657 A22 1.85554 -0.00072 0.00000 0.00196 0.00156 1.85710 A23 1.91057 0.00226 0.00000 0.00580 0.00623 1.91680 A24 1.92002 -0.00021 0.00000 -0.00480 -0.00368 1.91634 A25 1.97877 -0.00168 0.00000 -0.00441 -0.00686 1.97191 A26 1.92989 0.00047 0.00000 0.00523 0.00571 1.93560 A27 1.87603 -0.00017 0.00000 -0.00772 -0.00737 1.86866 A28 1.90578 0.00134 0.00000 0.02806 0.02863 1.93440 A29 1.91881 0.00015 0.00000 -0.02589 -0.02524 1.89357 A30 1.85004 -0.00004 0.00000 0.00419 0.00410 1.85414 A31 1.68462 -0.00002 0.00000 0.01764 0.01839 1.70301 A32 1.82080 -0.00015 0.00000 0.02004 0.01879 1.83959 A33 1.59451 0.00074 0.00000 -0.03929 -0.03989 1.55461 A34 1.87150 0.00238 0.00000 0.01593 0.01495 1.88645 A35 2.07250 0.00214 0.00000 0.02519 0.02543 2.09793 A36 2.25475 -0.00467 0.00000 -0.03661 -0.03577 2.21898 A37 1.90619 -0.00160 0.00000 -0.01218 -0.01196 1.89423 A38 2.35364 0.00045 0.00000 0.00374 0.00362 2.35726 A39 2.02332 0.00116 0.00000 0.00849 0.00837 2.03169 A40 1.90098 -0.00134 0.00000 -0.03561 -0.03571 1.86527 A41 1.87167 -0.00029 0.00000 0.05435 0.05411 1.92578 A42 1.60355 -0.00058 0.00000 -0.07875 -0.07737 1.52618 A43 1.85240 0.00089 0.00000 0.00113 0.00109 1.85349 A44 2.16955 -0.00052 0.00000 0.03193 0.02889 2.19845 A45 2.02711 0.00121 0.00000 0.01680 0.01693 2.04403 A46 1.88254 -0.00078 0.00000 0.00086 0.00031 1.88285 A47 1.91109 -0.00089 0.00000 -0.00654 -0.00730 1.90379 A48 2.34919 -0.00003 0.00000 0.00062 0.00099 2.35018 A49 2.02290 0.00093 0.00000 0.00595 0.00632 2.02921 D1 -2.99851 -0.00015 0.00000 -0.00565 -0.00578 -3.00430 D2 0.59173 0.00222 0.00000 0.00136 0.00066 0.59239 D3 -1.19883 -0.00124 0.00000 -0.00024 0.00019 -1.19864 D4 0.00530 -0.00044 0.00000 0.01353 0.01302 0.01833 D5 -2.68764 0.00193 0.00000 0.02054 0.01947 -2.66817 D6 1.80499 -0.00153 0.00000 0.01893 0.01899 1.82398 D7 0.06022 -0.00035 0.00000 0.02896 0.02895 0.08916 D8 3.06216 -0.00086 0.00000 0.00671 0.00686 3.06902 D9 -2.94926 0.00033 0.00000 0.01913 0.01835 -2.93092 D10 0.05268 -0.00017 0.00000 -0.00312 -0.00374 0.04894 D11 -0.68939 -0.00106 0.00000 -0.08591 -0.08579 -0.77518 D12 -2.83632 -0.00195 0.00000 -0.12344 -0.12285 -2.95917 D13 1.43496 -0.00206 0.00000 -0.12682 -0.12655 1.30841 D14 2.88427 0.00098 0.00000 -0.08168 -0.08216 2.80212 D15 0.73734 0.00009 0.00000 -0.11921 -0.11922 0.61812 D16 -1.27456 -0.00002 0.00000 -0.12259 -0.12292 -1.39748 D17 1.08249 0.00068 0.00000 -0.07259 -0.07325 1.00924 D18 -1.06444 -0.00021 0.00000 -0.11012 -0.11032 -1.17475 D19 -3.07634 -0.00032 0.00000 -0.11350 -0.11401 3.09283 D20 0.79251 -0.00009 0.00000 -0.06098 -0.05974 0.73277 D21 2.79007 0.00014 0.00000 -0.04922 -0.04943 2.74065 D22 -1.43101 0.00116 0.00000 -0.04935 -0.05143 -1.48244 D23 2.91476 -0.00070 0.00000 -0.04577 -0.04425 2.87051 D24 -1.37086 -0.00047 0.00000 -0.03400 -0.03393 -1.40479 D25 0.69124 0.00055 0.00000 -0.03413 -0.03594 0.65531 D26 -1.30658 -0.00172 0.00000 -0.04472 -0.04277 -1.34935 D27 0.69099 -0.00150 0.00000 -0.03296 -0.03245 0.65853 D28 2.75309 -0.00047 0.00000 -0.03309 -0.03446 2.71863 D29 2.88741 -0.00044 0.00000 0.00953 0.01031 2.89772 D30 -0.11333 0.00038 0.00000 0.02580 0.02590 -0.08743 D31 -0.60972 -0.00024 0.00000 0.03704 0.03764 -0.57207 D32 2.67273 0.00058 0.00000 0.05331 0.05323 2.72596 D33 1.16909 0.00097 0.00000 -0.02095 -0.02081 1.14828 D34 -1.83164 0.00179 0.00000 -0.00468 -0.00523 -1.83687 D35 2.60915 -0.00154 0.00000 -0.13819 -0.13775 2.47140 D36 -1.66114 -0.00089 0.00000 -0.13192 -0.13108 -1.79222 D37 0.47194 -0.00243 0.00000 -0.13921 -0.13820 0.33374 D38 -0.86633 -0.00088 0.00000 -0.11480 -0.11474 -0.98107 D39 1.14656 -0.00023 0.00000 -0.10853 -0.10806 1.03850 D40 -3.00354 -0.00176 0.00000 -0.11582 -0.11519 -3.11873 D41 0.91785 0.00111 0.00000 -0.08902 -0.08965 0.82820 D42 2.93074 0.00176 0.00000 -0.08275 -0.08298 2.84777 D43 -1.21936 0.00023 0.00000 -0.09005 -0.09010 -1.30946 D44 3.08146 0.00400 0.00000 -0.02234 -0.02301 3.05845 D45 -1.28733 0.00646 0.00000 0.00422 0.00323 -1.28409 D46 1.00213 0.00173 0.00000 -0.04374 -0.04433 0.95780 D47 0.96556 0.00143 0.00000 -0.03287 -0.03322 0.93234 D48 2.87995 0.00390 0.00000 -0.00631 -0.00698 2.87298 D49 -1.11378 -0.00083 0.00000 -0.05427 -0.05454 -1.16831 D50 -1.06228 -0.00020 0.00000 -0.06154 -0.06231 -1.12459 D51 0.85211 0.00227 0.00000 -0.03498 -0.03606 0.81605 D52 3.14157 -0.00246 0.00000 -0.08294 -0.08362 3.05794 D53 0.16647 -0.00113 0.00000 0.12861 0.12876 0.29523 D54 2.32663 -0.00070 0.00000 0.15341 0.15324 2.47987 D55 -1.93378 0.00011 0.00000 0.15993 0.15985 -1.77393 D56 -1.96966 -0.00128 0.00000 0.13073 0.13123 -1.83843 D57 0.19050 -0.00085 0.00000 0.15553 0.15571 0.34621 D58 2.21328 -0.00004 0.00000 0.16205 0.16232 2.37560 D59 2.28065 -0.00160 0.00000 0.12775 0.12784 2.40849 D60 -1.84237 -0.00117 0.00000 0.15254 0.15232 -1.69005 D61 0.18040 -0.00036 0.00000 0.15906 0.15893 0.33934 D62 1.82635 0.00019 0.00000 0.02051 0.02002 1.84637 D63 -1.30509 -0.00038 0.00000 0.01422 0.01398 -1.29111 D64 -0.04513 -0.00015 0.00000 -0.01070 -0.01059 -0.05572 D65 3.10662 -0.00073 0.00000 -0.01699 -0.01663 3.08999 D66 -2.79600 0.00138 0.00000 -0.01074 -0.01146 -2.80746 D67 0.35576 0.00081 0.00000 -0.01702 -0.01751 0.33825 D68 0.27365 -0.00063 0.00000 0.05811 0.05669 0.33035 D69 -1.73641 -0.00011 0.00000 0.01153 0.01083 -1.72557 D70 2.12383 -0.00277 0.00000 -0.05782 -0.05951 2.06432 D71 2.04777 0.00006 0.00000 0.09002 0.08937 2.13714 D72 0.03771 0.00058 0.00000 0.04344 0.04351 0.08122 D73 -2.38524 -0.00208 0.00000 -0.02591 -0.02683 -2.41207 D74 -1.53924 0.00066 0.00000 0.11090 0.11011 -1.42913 D75 2.73389 0.00118 0.00000 0.06432 0.06425 2.79813 D76 0.31094 -0.00148 0.00000 -0.00503 -0.00609 0.30484 D77 0.03303 -0.00043 0.00000 -0.02932 -0.02959 0.00344 D78 -3.11657 0.00002 0.00000 -0.02436 -0.02483 -3.14140 D79 -2.04876 0.00046 0.00000 -0.04815 -0.04791 -2.09667 D80 1.09792 0.00068 0.00000 -0.05441 -0.05402 1.04391 D81 -0.01885 -0.00078 0.00000 -0.06268 -0.06253 -0.08138 D82 3.12783 -0.00056 0.00000 -0.06893 -0.06864 3.05920 D83 2.47195 0.00080 0.00000 0.00800 0.00698 2.47893 D84 -0.66455 0.00103 0.00000 0.00175 0.00087 -0.66368 D85 -0.00920 0.00069 0.00000 0.05634 0.05620 0.04700 D86 3.12836 0.00051 0.00000 0.06128 0.06104 -3.09378 Item Value Threshold Converged? Maximum Force 0.038248 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.370782 0.001800 NO RMS Displacement 0.071406 0.001200 NO Predicted change in Energy=-7.975520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.514303 0.655804 -0.274104 2 6 0 -2.221257 0.330118 0.052948 3 6 0 -2.953361 2.938843 0.176496 4 6 0 -3.910543 1.954361 -0.164087 5 1 0 -4.168003 -0.108957 -0.722921 6 1 0 -4.914271 2.282778 -0.476521 7 1 0 -3.166562 4.013259 0.056853 8 1 0 -1.827384 -0.680259 -0.144375 9 6 0 -1.821103 2.596746 1.075521 10 1 0 -0.888813 3.118744 0.718830 11 1 0 -2.041989 3.005653 2.099562 12 6 0 -1.571891 1.094141 1.161829 13 1 0 -0.472382 0.873974 1.209491 14 1 0 -2.011767 0.713530 2.127821 15 6 0 -1.909438 2.581074 -1.754606 16 6 0 -0.893092 3.653888 -1.629140 17 6 0 -1.261245 1.348163 -1.604318 18 8 0 0.352825 3.059223 -1.329715 19 8 0 -0.905647 4.870822 -1.720859 20 6 0 0.162372 1.663356 -1.266848 21 1 0 -1.445581 0.447169 -2.200589 22 8 0 1.139542 0.998097 -0.963947 23 1 0 -2.849176 2.772747 -2.277765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372954 0.000000 3 C 2.393734 2.712321 0.000000 4 C 1.362116 2.353499 1.414708 0.000000 5 H 1.101644 2.141164 3.401969 2.153104 0.000000 6 H 2.155905 3.368315 2.168414 1.101336 2.517543 7 H 3.391602 3.802518 1.101880 2.200315 4.313189 8 H 2.155827 1.102240 3.803772 3.358744 2.477822 9 C 2.907864 2.518607 1.485693 2.512976 4.007888 10 H 3.734326 3.161525 2.142159 3.356513 4.821803 11 H 3.650176 3.373315 2.129142 3.117823 4.710323 12 C 2.454996 1.495000 2.506445 2.822645 3.426299 13 H 3.391451 2.166087 3.389103 3.856800 4.284622 14 H 2.833759 2.120375 3.105846 3.224570 3.667774 15 C 2.911039 2.903668 2.224170 2.631909 3.660841 16 C 4.206588 3.954857 2.831311 3.760290 5.070037 17 C 2.706493 2.169002 2.926571 3.075796 3.368873 18 O 4.673908 3.998208 3.635111 4.555844 5.553688 19 O 5.163774 5.049278 3.394942 4.467514 6.036310 20 C 3.939371 3.033326 3.663045 4.229586 4.710530 21 H 2.834517 2.386168 3.759305 3.534827 3.147119 22 O 4.717131 3.574247 4.671077 5.201690 5.427127 23 H 2.989732 3.434085 2.462080 2.502776 3.530022 6 7 8 9 10 6 H 0.000000 7 H 2.516653 0.000000 8 H 4.291711 4.884977 0.000000 9 C 3.474924 2.203282 3.496705 0.000000 10 H 4.281590 2.535056 4.007301 1.126443 0.000000 11 H 3.925399 2.540196 4.320562 1.124569 1.802505 12 C 3.907499 3.505024 2.218094 1.525574 2.182169 13 H 4.955577 4.294449 2.466703 2.192017 2.335199 14 H 4.203530 4.063332 2.671988 2.165684 3.005218 15 C 3.278949 2.629239 3.638114 2.831549 2.729222 16 C 4.402085 2.853135 4.675710 3.048597 2.408186 17 C 3.935737 3.673208 2.562508 3.008976 2.944601 18 O 5.391948 3.901133 4.487991 3.274905 2.396194 19 O 4.931066 3.001234 5.843749 3.718766 3.003688 20 C 5.174997 4.284393 3.272859 3.208127 2.676950 21 H 4.286453 4.557940 2.375896 3.936317 3.996287 22 O 6.207789 5.354976 3.505885 3.934530 3.382767 23 H 2.783732 2.662714 4.185530 3.511757 3.597543 11 12 13 14 15 11 H 0.000000 12 C 2.180415 0.000000 13 H 2.792838 1.122348 0.000000 14 H 2.292496 1.127606 1.799661 0.000000 15 C 3.879749 3.290973 3.710148 4.309459 0.000000 16 C 3.955173 3.847413 3.995341 4.900193 1.483115 17 C 4.132258 2.795102 2.960520 3.859391 1.401003 18 O 4.183054 3.711316 3.450195 4.800846 2.350955 19 O 4.400653 4.797613 4.974883 5.772254 2.500336 20 C 4.241896 3.038115 2.675498 4.141597 2.317867 21 H 5.039131 3.426424 3.571824 4.373402 2.228815 22 O 4.851547 3.446741 2.708790 4.423885 3.525228 23 H 4.457217 4.034846 4.627682 4.934654 1.092493 16 17 18 19 20 16 C 0.000000 17 C 2.335063 0.000000 18 O 1.412654 2.368196 0.000000 19 O 1.220450 3.542479 2.240232 0.000000 20 C 2.281990 1.496635 1.410202 3.410957 0.000000 21 H 3.303763 1.096043 3.288695 4.482229 2.221823 22 O 3.409884 2.509263 2.236280 4.444515 1.220320 23 H 2.241292 2.237073 3.351668 2.913652 3.364836 21 22 23 21 H 0.000000 22 O 2.918162 0.000000 23 H 2.717416 4.559098 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 -2.398093 -0.126594 -0.837642 2 6 0 -1.687309 -1.155704 -0.271320 3 6 0 -1.130996 1.375331 0.529344 4 6 0 -2.167266 1.144416 -0.405655 5 1 0 -3.052059 -0.331026 -1.700287 6 1 0 -2.658999 2.013209 -0.870777 7 1 0 -0.758098 2.391699 0.734484 8 1 0 -1.751238 -2.177093 -0.680725 9 6 0 -0.804876 0.344947 1.548774 10 1 0 0.311140 0.303989 1.696099 11 1 0 -1.243662 0.665245 2.533422 12 6 0 -1.328554 -1.038389 1.175247 13 1 0 -0.596740 -1.835824 1.472248 14 1 0 -2.268093 -1.236776 1.766352 15 6 0 0.369495 0.762363 -0.993722 16 6 0 1.586534 1.061923 -0.200810 17 6 0 0.248665 -0.629678 -1.095861 18 8 0 2.151485 -0.158093 0.232762 19 8 0 2.167012 2.080141 0.139446 20 6 0 1.345556 -1.206615 -0.256878 21 1 0 -0.037875 -1.186598 -1.995330 22 8 0 1.668757 -2.335873 0.074029 23 1 0 -0.041337 1.511781 -1.674259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399927 0.8516058 0.6554940 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 469.0463098026 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.011332 0.004423 0.016150 Ang= -2.32 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) = -0.429043333025E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.012486137 -0.034184647 -0.009232316 2 6 0.031059590 -0.006134991 0.012624860 3 6 -0.011973401 -0.014991311 -0.006430669 4 6 -0.002683944 0.059499293 0.006664737 5 1 -0.002151141 0.000846786 -0.001262384 6 1 0.000049569 -0.000841029 -0.001371508 7 1 -0.001656011 -0.001685932 -0.000562866 8 1 0.001185691 0.000653098 0.000085732 9 6 0.002289788 -0.003263271 -0.001314364 10 1 -0.000118588 -0.000204024 0.002545423 11 1 -0.000299721 -0.001099099 0.000085755 12 6 0.001282504 0.000488188 0.001954403 13 1 -0.000004669 0.001653247 -0.002183268 14 1 0.000408933 -0.000421468 -0.000448792 15 6 -0.007719547 0.006836709 -0.001044082 16 6 0.002522358 -0.000572249 0.003808804 17 6 0.004420684 -0.004173163 -0.007595099 18 8 -0.000473826 0.000425768 0.000034385 19 8 0.000560440 -0.001271610 -0.000123752 20 6 -0.001242344 -0.000963000 0.003338500 21 1 -0.003361816 -0.000828340 0.003279078 22 8 -0.000684351 0.000995453 -0.001015117 23 1 0.001075940 -0.000764407 -0.001837463 ------------------------------------------------------------------- Cartesian Forces: Max 0.059499293 RMS 0.009999098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037519293 RMS 0.004410909 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 --- -0.10449 -0.00974 0.00352 0.00676 0.00805 Eigenvalues --- 0.01082 0.01258 0.01345 0.01584 0.01940 Eigenvalues --- 0.02028 0.02607 0.02823 0.03098 0.03131 Eigenvalues --- 0.03467 0.03614 0.03646 0.03712 0.03866 Eigenvalues --- 0.03969 0.04115 0.04320 0.04620 0.04730 Eigenvalues --- 0.05672 0.06421 0.06848 0.07064 0.07297 Eigenvalues --- 0.07708 0.09022 0.09507 0.11633 0.12577 Eigenvalues --- 0.13495 0.14240 0.15752 0.16744 0.24024 Eigenvalues --- 0.27193 0.28653 0.29770 0.30908 0.31912 Eigenvalues --- 0.32241 0.32338 0.32661 0.32809 0.33851 Eigenvalues --- 0.34163 0.35545 0.37151 0.37676 0.38699 Eigenvalues --- 0.39010 0.40169 0.41179 0.49085 0.54469 Eigenvalues --- 0.73505 1.28760 1.29712 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 0.61283 0.49901 0.22152 -0.19965 -0.19390 D70 R18 A33 D73 D74 1 -0.15394 -0.13977 -0.12414 -0.10039 0.09920 RFO step: Lambda0=2.942034400D-04 Lambda=-1.41752564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.05678106 RMS(Int)= 0.00207815 Iteration 2 RMS(Cart)= 0.00261020 RMS(Int)= 0.00087943 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00087943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59451 0.02455 0.00000 0.10663 0.10573 2.70024 R2 2.57403 0.03752 0.00000 0.08967 0.08880 2.66283 R3 2.08181 0.00120 0.00000 -0.00672 -0.00672 2.07508 R4 2.08293 -0.00019 0.00000 -0.00488 -0.00488 2.07806 R5 2.82514 -0.00159 0.00000 -0.01413 -0.01459 2.81055 R6 4.09882 -0.00190 0.00000 -0.04378 -0.04352 4.05530 R7 2.67341 -0.01994 0.00000 -0.08010 -0.07999 2.59342 R8 2.08225 -0.00126 0.00000 0.00068 0.00068 2.08293 R9 2.80755 0.00754 0.00000 0.02687 0.02787 2.83543 R10 4.20307 0.00080 0.00000 -0.04353 -0.04347 4.15961 R11 2.08122 0.00009 0.00000 -0.00154 -0.00154 2.07968 R12 2.12867 -0.00100 0.00000 -0.00335 -0.00335 2.12532 R13 2.12513 -0.00026 0.00000 -0.00129 -0.00129 2.12384 R14 2.88292 0.00091 0.00000 -0.01287 -0.01254 2.87038 R15 2.12093 -0.00042 0.00000 -0.00333 -0.00333 2.11760 R16 2.13087 -0.00040 0.00000 0.00050 0.00050 2.13137 R17 2.80268 0.00157 0.00000 -0.00049 -0.00022 2.80246 R18 2.64751 0.00841 0.00000 0.02128 0.02235 2.66986 R19 2.06451 -0.00018 0.00000 -0.00584 -0.00584 2.05867 R20 2.66953 -0.00174 0.00000 -0.00062 -0.00127 2.66826 R21 2.30632 -0.00126 0.00000 -0.00017 -0.00017 2.30614 R22 2.82823 -0.00093 0.00000 -0.00934 -0.00911 2.81912 R23 2.07122 -0.00054 0.00000 -0.00180 -0.00180 2.06942 R24 2.66489 -0.00121 0.00000 -0.00026 -0.00094 2.66395 R25 2.30607 -0.00134 0.00000 -0.00018 -0.00018 2.30589 A1 2.07245 -0.00680 0.00000 -0.01468 -0.01602 2.05643 A2 2.08429 0.00569 0.00000 0.00223 0.00271 2.08700 A3 2.12010 0.00095 0.00000 0.00873 0.00897 2.12908 A4 2.10754 0.00061 0.00000 -0.00626 -0.00676 2.10078 A5 2.05391 -0.00054 0.00000 -0.02994 -0.02963 2.02428 A6 1.69461 -0.00311 0.00000 -0.05963 -0.05769 1.63692 A7 2.03312 0.00077 0.00000 0.02718 0.02705 2.06017 A8 1.70651 0.00083 0.00000 0.00007 -0.00206 1.70446 A9 1.70582 0.00044 0.00000 0.08300 0.08135 1.78717 A10 2.11940 -0.00493 0.00000 -0.02237 -0.02287 2.09653 A11 2.09564 0.00366 0.00000 0.02603 0.02626 2.12190 A12 1.56740 0.00344 0.00000 -0.01139 -0.01162 1.55578 A13 2.02382 0.00113 0.00000 -0.00863 -0.00835 2.01547 A14 1.72479 0.00053 0.00000 0.00406 0.00432 1.72911 A15 1.70182 -0.00369 0.00000 0.02460 0.02381 1.72564 A16 2.07835 -0.00195 0.00000 -0.02224 -0.02257 2.05578 A17 2.12526 0.00001 0.00000 -0.06718 -0.06696 2.05830 A18 2.06850 0.00197 0.00000 0.08595 0.08575 2.15425 A19 1.90968 -0.00038 0.00000 0.00000 0.00060 1.91028 A20 1.89400 -0.00251 0.00000 0.00438 0.00487 1.89888 A21 1.96657 0.00678 0.00000 0.01521 0.01338 1.97995 A22 1.85710 0.00073 0.00000 -0.01070 -0.01101 1.84610 A23 1.91680 -0.00385 0.00000 -0.00900 -0.00836 1.90844 A24 1.91634 -0.00108 0.00000 -0.00122 -0.00093 1.91541 A25 1.97191 -0.00071 0.00000 -0.02243 -0.02514 1.94677 A26 1.93560 -0.00021 0.00000 0.02098 0.02187 1.95747 A27 1.86866 0.00045 0.00000 -0.01369 -0.01318 1.85548 A28 1.93440 -0.00029 0.00000 0.00378 0.00536 1.93977 A29 1.89357 0.00039 0.00000 -0.00007 -0.00042 1.89315 A30 1.85414 0.00049 0.00000 0.01245 0.01211 1.86625 A31 1.70301 -0.00048 0.00000 -0.03402 -0.03480 1.66822 A32 1.83959 0.00041 0.00000 -0.02238 -0.02315 1.81644 A33 1.55461 -0.00004 0.00000 0.05679 0.05751 1.61212 A34 1.88645 -0.00307 0.00000 -0.01062 -0.01110 1.87535 A35 2.09793 0.00116 0.00000 0.05924 0.05918 2.15711 A36 2.21898 0.00202 0.00000 -0.04940 -0.04877 2.17021 A37 1.89423 0.00187 0.00000 0.00411 0.00462 1.89885 A38 2.35726 -0.00037 0.00000 0.00066 0.00040 2.35766 A39 2.03169 -0.00151 0.00000 -0.00475 -0.00501 2.02668 A40 1.86527 0.00337 0.00000 0.03281 0.03244 1.89770 A41 1.92578 -0.00498 0.00000 -0.09944 -0.09870 1.82708 A42 1.52618 -0.00029 0.00000 -0.04273 -0.04179 1.48438 A43 1.85349 -0.00076 0.00000 0.00276 0.00176 1.85525 A44 2.19845 0.00087 0.00000 0.01768 0.01710 2.21555 A45 2.04403 0.00095 0.00000 0.04748 0.04298 2.08701 A46 1.88285 0.00047 0.00000 0.00148 0.00089 1.88374 A47 1.90379 0.00147 0.00000 -0.00129 -0.00084 1.90295 A48 2.35018 -0.00029 0.00000 0.00390 0.00363 2.35381 A49 2.02921 -0.00118 0.00000 -0.00262 -0.00290 2.02632 D1 -3.00430 0.00220 0.00000 0.02674 0.02744 -2.97685 D2 0.59239 -0.00002 0.00000 0.04173 0.04224 0.63463 D3 -1.19864 0.00137 0.00000 -0.01313 -0.01260 -1.21124 D4 0.01833 0.00082 0.00000 -0.00748 -0.00695 0.01138 D5 -2.66817 -0.00140 0.00000 0.00751 0.00785 -2.66032 D6 1.82398 -0.00002 0.00000 -0.04735 -0.04699 1.77700 D7 0.08916 -0.00089 0.00000 0.00037 0.00017 0.08933 D8 3.06902 -0.00047 0.00000 -0.01681 -0.01600 3.05302 D9 -2.93092 0.00021 0.00000 0.03582 0.03594 -2.89498 D10 0.04894 0.00062 0.00000 0.01864 0.01977 0.06871 D11 -0.77518 0.00203 0.00000 -0.08783 -0.08694 -0.86211 D12 -2.95917 0.00312 0.00000 -0.09220 -0.09170 -3.05088 D13 1.30841 0.00239 0.00000 -0.11019 -0.11000 1.19842 D14 2.80212 -0.00007 0.00000 -0.06553 -0.06411 2.73800 D15 0.61812 0.00102 0.00000 -0.06991 -0.06888 0.54924 D16 -1.39748 0.00029 0.00000 -0.08790 -0.08717 -1.48465 D17 1.00924 -0.00146 0.00000 -0.11740 -0.11715 0.89209 D18 -1.17475 -0.00037 0.00000 -0.12178 -0.12192 -1.29667 D19 3.09283 -0.00110 0.00000 -0.13977 -0.14021 2.95262 D20 0.73277 0.00210 0.00000 0.01829 0.01824 0.75100 D21 2.74065 0.00053 0.00000 -0.01089 -0.01258 2.72806 D22 -1.48244 0.00070 0.00000 0.00870 0.00960 -1.47284 D23 2.87051 0.00217 0.00000 -0.00256 -0.00176 2.86876 D24 -1.40479 0.00060 0.00000 -0.03174 -0.03258 -1.43737 D25 0.65531 0.00078 0.00000 -0.01215 -0.01040 0.64491 D26 -1.34935 0.00326 0.00000 0.04448 0.04694 -1.30241 D27 0.65853 0.00169 0.00000 0.01530 0.01612 0.67465 D28 2.71863 0.00186 0.00000 0.03489 0.03830 2.75693 D29 2.89772 0.00191 0.00000 0.02823 0.02739 2.92511 D30 -0.08743 0.00167 0.00000 0.05877 0.05941 -0.02802 D31 -0.57207 0.00163 0.00000 0.00889 0.00846 -0.56361 D32 2.72596 0.00140 0.00000 0.03943 0.04048 2.76644 D33 1.14828 -0.00032 0.00000 0.03291 0.03157 1.17985 D34 -1.83687 -0.00056 0.00000 0.06345 0.06359 -1.77328 D35 2.47140 0.00282 0.00000 -0.04772 -0.04792 2.42348 D36 -1.79222 0.00209 0.00000 -0.05804 -0.05802 -1.85023 D37 0.33374 0.00340 0.00000 -0.04658 -0.04681 0.28693 D38 -0.98107 0.00142 0.00000 -0.06900 -0.06907 -1.05013 D39 1.03850 0.00069 0.00000 -0.07932 -0.07916 0.95934 D40 -3.11873 0.00200 0.00000 -0.06787 -0.06796 3.09650 D41 0.82820 0.00034 0.00000 -0.05345 -0.05369 0.77451 D42 2.84777 -0.00039 0.00000 -0.06377 -0.06379 2.78398 D43 -1.30946 0.00092 0.00000 -0.05232 -0.05258 -1.36204 D44 3.05845 -0.00295 0.00000 -0.01394 -0.01526 3.04319 D45 -1.28409 -0.00628 0.00000 -0.04266 -0.04337 -1.32746 D46 0.95780 -0.00409 0.00000 -0.08001 -0.08034 0.87746 D47 0.93234 0.00139 0.00000 0.01047 0.00968 0.94201 D48 2.87298 -0.00195 0.00000 -0.01824 -0.01843 2.85455 D49 -1.16831 0.00025 0.00000 -0.05560 -0.05540 -1.22371 D50 -1.12459 0.00100 0.00000 0.01246 0.01127 -1.11333 D51 0.81605 -0.00233 0.00000 -0.01625 -0.01684 0.79921 D52 3.05794 -0.00014 0.00000 -0.05360 -0.05381 3.00414 D53 0.29523 0.00087 0.00000 0.10762 0.10742 0.40265 D54 2.47987 -0.00018 0.00000 0.12132 0.12132 2.60120 D55 -1.77393 0.00048 0.00000 0.13844 0.13880 -1.63512 D56 -1.83843 -0.00054 0.00000 0.10362 0.10350 -1.73493 D57 0.34621 -0.00158 0.00000 0.11732 0.11741 0.46362 D58 2.37560 -0.00092 0.00000 0.13444 0.13489 2.51049 D59 2.40849 0.00146 0.00000 0.12257 0.12213 2.53063 D60 -1.69005 0.00041 0.00000 0.13627 0.13604 -1.55401 D61 0.33934 0.00108 0.00000 0.15339 0.15352 0.49285 D62 1.84637 -0.00039 0.00000 -0.04672 -0.04684 1.79953 D63 -1.29111 -0.00034 0.00000 -0.05435 -0.05449 -1.34560 D64 -0.05572 0.00013 0.00000 -0.00651 -0.00648 -0.06220 D65 3.08999 0.00018 0.00000 -0.01414 -0.01413 3.07585 D66 -2.80746 -0.00053 0.00000 0.00949 0.00961 -2.79785 D67 0.33825 -0.00048 0.00000 0.00186 0.00195 0.34020 D68 0.33035 -0.00308 0.00000 -0.01626 -0.01604 0.31431 D69 -1.72557 0.00140 0.00000 0.08104 0.08144 -1.64413 D70 2.06432 -0.00045 0.00000 -0.03880 -0.03780 2.02652 D71 2.13714 -0.00456 0.00000 -0.06695 -0.06706 2.07008 D72 0.08122 -0.00008 0.00000 0.03036 0.03043 0.11164 D73 -2.41207 -0.00193 0.00000 -0.08949 -0.08882 -2.50089 D74 -1.42913 -0.00422 0.00000 -0.05205 -0.05213 -1.48127 D75 2.79813 0.00026 0.00000 0.04526 0.04535 2.84348 D76 0.30484 -0.00159 0.00000 -0.07459 -0.07390 0.23095 D77 0.00344 -0.00008 0.00000 -0.02136 -0.02141 -0.01797 D78 -3.14140 -0.00013 0.00000 -0.01533 -0.01538 3.12641 D79 -2.09667 -0.00122 0.00000 -0.03536 -0.03668 -2.13335 D80 1.04391 -0.00088 0.00000 -0.05186 -0.05335 0.99055 D81 -0.08138 -0.00016 0.00000 -0.04477 -0.04500 -0.12638 D82 3.05920 0.00019 0.00000 -0.06127 -0.06167 2.99752 D83 2.47893 0.00154 0.00000 0.05163 0.05396 2.53289 D84 -0.66368 0.00189 0.00000 0.03513 0.03729 -0.62639 D85 0.04700 0.00027 0.00000 0.04076 0.04102 0.08802 D86 -3.09378 -0.00001 0.00000 0.05384 0.05417 -3.03961 Item Value Threshold Converged? Maximum Force 0.037519 0.000450 NO RMS Force 0.004411 0.000300 NO Maximum Displacement 0.269806 0.001800 NO RMS Displacement 0.056889 0.001200 NO Predicted change in Energy=-9.822900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.485321 0.664160 -0.294361 2 6 0 -2.139078 0.330261 0.049014 3 6 0 -2.921030 2.931208 0.168395 4 6 0 -3.881041 2.010867 -0.170389 5 1 0 -4.124301 -0.087912 -0.775905 6 1 0 -4.889697 2.285539 -0.514362 7 1 0 -3.131944 4.009302 0.078069 8 1 0 -1.739517 -0.669203 -0.176095 9 6 0 -1.766668 2.571597 1.056908 10 1 0 -0.826740 3.044382 0.659549 11 1 0 -1.933585 3.028287 2.070166 12 6 0 -1.555975 1.073925 1.197472 13 1 0 -0.473062 0.830914 1.352266 14 1 0 -2.106478 0.720319 2.116169 15 6 0 -1.961821 2.600405 -1.784968 16 6 0 -0.942679 3.666171 -1.627550 17 6 0 -1.302983 1.359220 -1.638407 18 8 0 0.295671 3.067827 -1.307908 19 8 0 -0.944858 4.883482 -1.713708 20 6 0 0.097813 1.674077 -1.233252 21 1 0 -1.512357 0.434259 -2.185977 22 8 0 1.053226 1.015725 -0.855483 23 1 0 -2.900646 2.738461 -2.320083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428903 0.000000 3 C 2.381612 2.718571 0.000000 4 C 1.409107 2.430434 1.372379 0.000000 5 H 1.098087 2.190085 3.384473 2.197886 0.000000 6 H 2.156279 3.421463 2.181443 1.100522 2.507490 7 H 3.384310 3.810770 1.102238 2.148632 4.301303 8 H 2.199926 1.099660 3.804945 3.430588 2.526830 9 C 2.901381 2.485584 1.500443 2.508237 3.998829 10 H 3.693705 3.075945 2.154088 3.329521 4.769247 11 H 3.686186 3.377370 2.145042 3.138123 4.755004 12 C 2.473024 1.487280 2.524258 2.855668 3.440986 13 H 3.436989 2.173644 3.435889 3.914727 4.324917 14 H 2.777592 2.103886 3.057017 3.169060 3.617865 15 C 2.879585 2.923776 2.201168 2.576398 3.594660 16 C 4.153853 3.920527 2.771184 3.673870 4.994113 17 C 2.655592 2.145974 2.890287 3.037450 3.286022 18 O 4.593560 3.906854 3.541935 4.456012 5.456911 19 O 5.125541 5.026447 3.355434 4.388042 5.975206 20 C 3.839310 2.907530 3.557866 4.132117 4.597829 21 H 2.742928 2.323528 3.709742 3.486969 3.013838 22 O 4.586597 3.388036 4.529031 5.080025 5.294445 23 H 2.957722 3.462952 2.496015 2.472195 3.445316 6 7 8 9 10 6 H 0.000000 7 H 2.532198 0.000000 8 H 4.332269 4.887930 0.000000 9 C 3.507710 2.211132 3.467537 0.000000 10 H 4.296688 2.565766 3.914355 1.124671 0.000000 11 H 3.996255 2.523272 4.330679 1.123885 1.793099 12 C 3.938539 3.514709 2.226852 1.518937 2.168836 13 H 5.010678 4.335364 2.488001 2.188750 2.346143 14 H 4.137139 4.002854 2.705532 2.159800 3.026672 15 C 3.207186 2.612487 3.650784 2.848715 2.731518 16 C 4.327156 2.796383 4.640812 3.013863 2.372948 17 C 3.871183 3.648880 2.538389 2.991586 2.889149 18 O 5.303747 3.815214 4.403224 3.176766 2.265225 19 O 4.873345 2.959392 5.816188 3.700878 3.004760 20 C 5.076017 4.195732 3.159799 3.086529 2.513012 21 H 4.198566 4.530993 2.304096 3.892196 3.921713 22 O 6.086635 5.229596 3.331662 3.745634 3.153576 23 H 2.724351 2.723907 4.190117 3.566205 3.643196 11 12 13 14 15 11 H 0.000000 12 C 2.173411 0.000000 13 H 2.734402 1.120587 0.000000 14 H 2.314893 1.127872 1.806606 0.000000 15 C 3.878909 3.374878 3.897402 4.332958 0.000000 16 C 3.880965 3.882863 4.139870 4.903867 1.482999 17 C 4.115453 2.861400 3.148333 3.892383 1.412829 18 O 4.047534 3.698806 3.559671 4.796397 2.354218 19 O 4.328628 4.833338 5.103537 5.774880 2.500346 20 C 4.107679 3.000603 2.778800 4.121550 2.324772 21 H 5.002116 3.443661 3.708994 4.352387 2.248335 22 O 4.640136 3.320533 2.690329 4.347610 3.530674 23 H 4.504830 4.117282 4.797713 4.938009 1.089403 16 17 18 19 20 16 C 0.000000 17 C 2.334943 0.000000 18 O 1.411984 2.363104 0.000000 19 O 1.220358 3.543211 2.236111 0.000000 20 C 2.281783 1.491817 1.409702 3.408560 0.000000 21 H 3.328908 1.095090 3.312952 4.510064 2.244434 22 O 3.406551 2.506528 2.233763 4.437165 1.220226 23 H 2.274617 2.217998 3.368891 2.965453 3.362272 21 22 23 21 H 0.000000 22 O 2.947972 0.000000 23 H 2.693450 4.554775 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 -2.359495 0.048245 -0.843079 2 6 0 -1.689883 -1.089952 -0.297283 3 6 0 -1.003391 1.388451 0.584124 4 6 0 -2.025130 1.317037 -0.329316 5 1 0 -2.995508 -0.070927 -1.730254 6 1 0 -2.475605 2.201067 -0.805457 7 1 0 -0.572790 2.365678 0.857139 8 1 0 -1.800388 -2.078087 -0.766995 9 6 0 -0.732332 0.271538 1.548677 10 1 0 0.377721 0.113405 1.636208 11 1 0 -1.077950 0.584318 2.571337 12 6 0 -1.397941 -1.037337 1.160112 13 1 0 -0.791997 -1.915895 1.501702 14 1 0 -2.394063 -1.101321 1.685225 15 6 0 0.410915 0.817207 -1.002873 16 6 0 1.631052 0.990354 -0.177905 17 6 0 0.202770 -0.570732 -1.165315 18 8 0 2.097924 -0.282489 0.216556 19 8 0 2.284109 1.945845 0.209172 20 6 0 1.213268 -1.249373 -0.302845 21 1 0 -0.174503 -1.079554 -2.058617 22 8 0 1.415181 -2.402208 0.042342 23 1 0 0.028362 1.579514 -1.680621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317864 0.8806290 0.6751944 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 470.9303815838 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 -0.019466 -0.001288 0.031841 Ang= -4.28 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) = -0.423197174491E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.027636667 -0.002877372 0.009002564 2 6 -0.034526841 0.009508340 -0.006627866 3 6 0.015383316 0.014852747 0.010413280 4 6 -0.010022051 -0.034209320 -0.006342893 5 1 -0.000813044 0.002198940 0.000432514 6 1 0.001167022 0.003541592 0.000493212 7 1 0.001094137 0.001178073 -0.000055569 8 1 -0.000090752 0.000440670 0.000837738 9 6 -0.002551634 0.003938261 -0.002840987 10 1 -0.000042036 0.001251617 0.002763174 11 1 -0.001923886 -0.000883859 0.000011026 12 6 -0.002961407 0.000916830 0.000442086 13 1 0.000584949 0.001170294 -0.002715538 14 1 0.001788327 -0.000651316 0.001104149 15 6 0.004293995 -0.006198123 0.000087765 16 6 -0.000349164 -0.000102541 -0.001994112 17 6 0.000074755 0.000289528 0.001259864 18 8 0.000033722 0.000972719 0.000562905 19 8 0.000010408 -0.000174561 0.000244671 20 6 0.000235987 -0.001423784 -0.002064013 21 1 -0.000341446 0.002164845 -0.001409514 22 8 0.000686775 -0.000101413 -0.001225957 23 1 0.000632202 0.004197833 -0.002378499 ------------------------------------------------------------------- Cartesian Forces: Max 0.034526841 RMS 0.007848035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028204342 RMS 0.003353937 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 --- -0.10433 -0.00650 0.00309 0.00666 0.00800 Eigenvalues --- 0.01079 0.01255 0.01324 0.01553 0.01958 Eigenvalues --- 0.02159 0.02628 0.02874 0.03101 0.03291 Eigenvalues --- 0.03534 0.03634 0.03672 0.03744 0.03863 Eigenvalues --- 0.04009 0.04153 0.04546 0.04655 0.05040 Eigenvalues --- 0.05725 0.06442 0.06963 0.07087 0.07302 Eigenvalues --- 0.07695 0.09077 0.09568 0.11703 0.12544 Eigenvalues --- 0.13434 0.14242 0.15700 0.16742 0.24745 Eigenvalues --- 0.27463 0.28630 0.29863 0.31663 0.31907 Eigenvalues --- 0.32240 0.32338 0.32645 0.32950 0.33985 Eigenvalues --- 0.34684 0.35963 0.37087 0.37751 0.38699 Eigenvalues --- 0.39444 0.40878 0.41290 0.49091 0.55567 Eigenvalues --- 0.73617 1.28758 1.29709 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.61235 0.49671 0.22452 -0.20113 -0.19081 D70 R18 A33 D73 D74 1 -0.15542 -0.13935 -0.12323 -0.10328 0.09744 RFO step: Lambda0=8.622178673D-05 Lambda=-8.27521060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.05463573 RMS(Int)= 0.00191785 Iteration 2 RMS(Cart)= 0.00217781 RMS(Int)= 0.00081512 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00081512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70024 -0.02820 0.00000 -0.10923 -0.10942 2.59081 R2 2.66283 -0.01022 0.00000 0.00516 0.00394 2.66677 R3 2.07508 -0.00122 0.00000 0.00045 0.00045 2.07554 R4 2.07806 -0.00060 0.00000 0.00239 0.00239 2.08044 R5 2.81055 0.00223 0.00000 0.02200 0.02126 2.83181 R6 4.05530 0.00433 0.00000 0.03754 0.03691 4.09221 R7 2.59342 0.01913 0.00000 0.09919 0.09816 2.69158 R8 2.08293 0.00095 0.00000 0.00013 0.00013 2.08306 R9 2.83543 -0.00862 0.00000 -0.03440 -0.03380 2.80163 R10 4.15961 0.00399 0.00000 -0.04222 -0.04107 4.11854 R11 2.07968 -0.00034 0.00000 -0.00278 -0.00278 2.07690 R12 2.12532 -0.00049 0.00000 -0.00177 -0.00177 2.12355 R13 2.12384 -0.00006 0.00000 0.00078 0.00078 2.12462 R14 2.87038 -0.00086 0.00000 -0.00281 -0.00185 2.86852 R15 2.11760 -0.00006 0.00000 -0.00295 -0.00295 2.11466 R16 2.13137 0.00023 0.00000 0.00080 0.00080 2.13217 R17 2.80246 -0.00077 0.00000 0.00772 0.00783 2.81030 R18 2.66986 -0.00373 0.00000 0.00717 0.00822 2.67808 R19 2.05867 0.00116 0.00000 0.00860 0.00860 2.06728 R20 2.66826 -0.00013 0.00000 -0.00330 -0.00352 2.66475 R21 2.30614 -0.00019 0.00000 -0.00031 -0.00031 2.30583 R22 2.81912 0.00021 0.00000 -0.01002 -0.00996 2.80917 R23 2.06942 -0.00106 0.00000 -0.00495 -0.00495 2.06447 R24 2.66395 0.00101 0.00000 0.00297 0.00272 2.66667 R25 2.30589 0.00021 0.00000 -0.00015 -0.00015 2.30574 A1 2.05643 0.00365 0.00000 -0.03382 -0.03413 2.02230 A2 2.08700 0.00016 0.00000 0.12486 0.12414 2.21114 A3 2.12908 -0.00374 0.00000 -0.09556 -0.09491 2.03417 A4 2.10078 -0.00233 0.00000 0.01364 0.01227 2.11305 A5 2.02428 0.00199 0.00000 0.00975 0.01050 2.03479 A6 1.63692 0.00339 0.00000 -0.02270 -0.02315 1.61377 A7 2.06017 -0.00016 0.00000 -0.02006 -0.01903 2.04114 A8 1.70446 -0.00113 0.00000 -0.03065 -0.02925 1.67521 A9 1.78717 -0.00124 0.00000 0.04883 0.04700 1.83417 A10 2.09653 0.00417 0.00000 -0.00868 -0.00870 2.08783 A11 2.12190 -0.00321 0.00000 -0.00574 -0.00620 2.11570 A12 1.55578 -0.00314 0.00000 -0.02165 -0.02054 1.53524 A13 2.01547 -0.00101 0.00000 0.00521 0.00511 2.02058 A14 1.72911 -0.00022 0.00000 0.00932 0.00918 1.73829 A15 1.72564 0.00365 0.00000 0.03992 0.03897 1.76461 A16 2.05578 -0.00091 0.00000 0.01403 0.01275 2.06853 A17 2.05830 0.00420 0.00000 0.07270 0.07215 2.13045 A18 2.15425 -0.00328 0.00000 -0.09452 -0.09361 2.06064 A19 1.91028 0.00061 0.00000 0.02072 0.02014 1.93042 A20 1.89888 0.00205 0.00000 0.02090 0.02143 1.92031 A21 1.97995 -0.00437 0.00000 -0.04322 -0.04302 1.93693 A22 1.84610 -0.00092 0.00000 -0.01910 -0.01933 1.82676 A23 1.90844 0.00230 0.00000 0.01207 0.01237 1.92081 A24 1.91541 0.00056 0.00000 0.01030 0.01037 1.92578 A25 1.94677 0.00273 0.00000 0.00964 0.00696 1.95373 A26 1.95747 0.00003 0.00000 -0.00063 0.00085 1.95833 A27 1.85548 -0.00166 0.00000 -0.01867 -0.01853 1.83695 A28 1.93977 -0.00226 0.00000 -0.00289 -0.00295 1.93682 A29 1.89315 0.00050 0.00000 -0.00696 -0.00532 1.88783 A30 1.86625 0.00062 0.00000 0.01894 0.01855 1.88480 A31 1.66822 0.00010 0.00000 -0.01054 -0.01106 1.65716 A32 1.81644 -0.00085 0.00000 -0.01548 -0.01554 1.80090 A33 1.61212 0.00117 0.00000 0.05946 0.05980 1.67193 A34 1.87535 0.00172 0.00000 -0.01178 -0.01207 1.86328 A35 2.15711 -0.00179 0.00000 -0.01692 -0.01735 2.13976 A36 2.17021 -0.00022 0.00000 0.01087 0.01051 2.18072 A37 1.89885 -0.00064 0.00000 0.00462 0.00492 1.90376 A38 2.35766 0.00039 0.00000 -0.00360 -0.00379 2.35387 A39 2.02668 0.00025 0.00000 -0.00106 -0.00125 2.02543 A40 1.89770 -0.00177 0.00000 0.00763 0.00675 1.90445 A41 1.82708 0.00356 0.00000 -0.04531 -0.04453 1.78255 A42 1.48438 0.00000 0.00000 0.00003 0.00047 1.48485 A43 1.85525 -0.00029 0.00000 0.00939 0.00913 1.86438 A44 2.21555 -0.00012 0.00000 -0.01511 -0.01494 2.20061 A45 2.08701 -0.00038 0.00000 0.02411 0.02368 2.11070 A46 1.88374 -0.00057 0.00000 0.00019 0.00012 1.88386 A47 1.90295 -0.00013 0.00000 -0.00245 -0.00218 1.90076 A48 2.35381 0.00029 0.00000 0.00553 0.00539 2.35920 A49 2.02632 -0.00015 0.00000 -0.00318 -0.00333 2.02299 D1 -2.97685 -0.00120 0.00000 0.01996 0.02034 -2.95651 D2 0.63463 -0.00009 0.00000 0.01798 0.01694 0.65157 D3 -1.21124 -0.00088 0.00000 -0.02736 -0.02623 -1.23747 D4 0.01138 -0.00104 0.00000 -0.02117 -0.02278 -0.01140 D5 -2.66032 0.00007 0.00000 -0.02315 -0.02619 -2.68651 D6 1.77700 -0.00071 0.00000 -0.06849 -0.06936 1.70764 D7 0.08933 -0.00034 0.00000 0.01917 0.01993 0.10926 D8 3.05302 -0.00062 0.00000 -0.03713 -0.03830 3.01472 D9 -2.89498 -0.00089 0.00000 0.04067 0.03855 -2.85643 D10 0.06871 -0.00118 0.00000 -0.01563 -0.01968 0.04903 D11 -0.86211 -0.00256 0.00000 -0.10701 -0.10789 -0.97000 D12 -3.05088 -0.00172 0.00000 -0.11020 -0.11010 3.12221 D13 1.19842 -0.00148 0.00000 -0.12142 -0.12169 1.07673 D14 2.73800 -0.00085 0.00000 -0.11815 -0.11952 2.61848 D15 0.54924 -0.00001 0.00000 -0.12134 -0.12173 0.42751 D16 -1.48465 0.00023 0.00000 -0.13257 -0.13332 -1.61797 D17 0.89209 0.00133 0.00000 -0.10399 -0.10555 0.78654 D18 -1.29667 0.00217 0.00000 -0.10718 -0.10775 -1.40442 D19 2.95262 0.00240 0.00000 -0.11841 -0.11934 2.83328 D20 0.75100 0.00237 0.00000 0.08693 0.08757 0.83857 D21 2.72806 0.00299 0.00000 0.07909 0.07954 2.80760 D22 -1.47284 0.00276 0.00000 0.10189 0.10234 -1.37051 D23 2.86876 0.00048 0.00000 0.09149 0.09201 2.96077 D24 -1.43737 0.00110 0.00000 0.08365 0.08398 -1.35339 D25 0.64491 0.00088 0.00000 0.10645 0.10678 0.75169 D26 -1.30241 -0.00043 0.00000 0.07392 0.07463 -1.22778 D27 0.67465 0.00019 0.00000 0.06609 0.06659 0.74124 D28 2.75693 -0.00003 0.00000 0.08888 0.08939 2.84632 D29 2.92511 -0.00030 0.00000 0.02491 0.02576 2.95087 D30 -0.02802 -0.00084 0.00000 0.06537 0.06391 0.03588 D31 -0.56361 -0.00062 0.00000 -0.00547 -0.00488 -0.56849 D32 2.76644 -0.00116 0.00000 0.03500 0.03327 2.79971 D33 1.17985 0.00143 0.00000 0.02756 0.02769 1.20754 D34 -1.77328 0.00089 0.00000 0.06803 0.06584 -1.70744 D35 2.42348 -0.00086 0.00000 -0.06702 -0.06701 2.35647 D36 -1.85023 -0.00050 0.00000 -0.06705 -0.06681 -1.91704 D37 0.28693 -0.00125 0.00000 -0.06792 -0.06754 0.21939 D38 -1.05013 -0.00016 0.00000 -0.09856 -0.09901 -1.14915 D39 0.95934 0.00020 0.00000 -0.09859 -0.09882 0.86052 D40 3.09650 -0.00055 0.00000 -0.09946 -0.09955 2.99695 D41 0.77451 0.00125 0.00000 -0.06515 -0.06551 0.70900 D42 2.78398 0.00161 0.00000 -0.06518 -0.06531 2.71867 D43 -1.36204 0.00085 0.00000 -0.06605 -0.06605 -1.42809 D44 3.04319 0.00336 0.00000 0.06484 0.06487 3.10805 D45 -1.32746 0.00503 0.00000 0.04633 0.04625 -1.28122 D46 0.87746 0.00499 0.00000 0.07450 0.07463 0.95210 D47 0.94201 -0.00031 0.00000 0.07676 0.07670 1.01871 D48 2.85455 0.00136 0.00000 0.05826 0.05808 2.91262 D49 -1.22371 0.00132 0.00000 0.08642 0.08646 -1.13725 D50 -1.11333 -0.00016 0.00000 0.05840 0.05769 -1.05564 D51 0.79921 0.00151 0.00000 0.03990 0.03907 0.83828 D52 3.00414 0.00147 0.00000 0.06806 0.06746 3.07159 D53 0.40265 -0.00210 0.00000 0.08490 0.08393 0.48658 D54 2.60120 -0.00170 0.00000 0.08921 0.08812 2.68931 D55 -1.63512 -0.00194 0.00000 0.10637 0.10575 -1.52937 D56 -1.73493 -0.00156 0.00000 0.07916 0.07885 -1.65608 D57 0.46362 -0.00116 0.00000 0.08347 0.08304 0.54666 D58 2.51049 -0.00140 0.00000 0.10063 0.10067 2.61116 D59 2.53063 -0.00207 0.00000 0.08950 0.08920 2.61982 D60 -1.55401 -0.00167 0.00000 0.09381 0.09338 -1.46063 D61 0.49285 -0.00191 0.00000 0.11097 0.11102 0.60387 D62 1.79953 -0.00025 0.00000 -0.01830 -0.01833 1.78120 D63 -1.34560 -0.00040 0.00000 -0.03295 -0.03286 -1.37846 D64 -0.06220 0.00028 0.00000 0.00428 0.00424 -0.05795 D65 3.07585 0.00013 0.00000 -0.01036 -0.01028 3.06557 D66 -2.79785 0.00092 0.00000 0.04371 0.04323 -2.75462 D67 0.34020 0.00076 0.00000 0.02906 0.02870 0.36890 D68 0.31431 0.00230 0.00000 -0.02484 -0.02401 0.29030 D69 -1.64413 -0.00085 0.00000 0.01922 0.01971 -1.62442 D70 2.02652 0.00081 0.00000 -0.02543 -0.02476 2.00176 D71 2.07008 0.00263 0.00000 -0.04574 -0.04520 2.02488 D72 0.11164 -0.00051 0.00000 -0.00168 -0.00148 0.11017 D73 -2.50089 0.00115 0.00000 -0.04633 -0.04595 -2.54684 D74 -1.48127 0.00154 0.00000 -0.09369 -0.09366 -1.57493 D75 2.84348 -0.00161 0.00000 -0.04964 -0.04994 2.79354 D76 0.23095 0.00006 0.00000 -0.09428 -0.09441 0.13654 D77 -0.01797 0.00004 0.00000 -0.00427 -0.00446 -0.02242 D78 3.12641 0.00016 0.00000 0.00725 0.00701 3.13342 D79 -2.13335 0.00118 0.00000 0.00620 0.00658 -2.12677 D80 0.99055 0.00142 0.00000 -0.00124 -0.00102 0.98954 D81 -0.12638 0.00065 0.00000 -0.00137 -0.00170 -0.12809 D82 2.99752 0.00088 0.00000 -0.00881 -0.00930 2.98822 D83 2.53289 -0.00078 0.00000 0.02550 0.02625 2.55914 D84 -0.62639 -0.00055 0.00000 0.01806 0.01866 -0.60774 D85 0.08802 -0.00046 0.00000 0.00327 0.00360 0.09163 D86 -3.03961 -0.00064 0.00000 0.00905 0.00946 -3.03015 Item Value Threshold Converged? Maximum Force 0.028204 0.000450 NO RMS Force 0.003354 0.000300 NO Maximum Displacement 0.244316 0.001800 NO RMS Displacement 0.054556 0.001200 NO Predicted change in Energy=-5.872831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417459 0.583509 -0.295665 2 6 0 -2.117604 0.334634 0.062213 3 6 0 -2.883569 2.913668 0.178414 4 6 0 -3.845341 1.922321 -0.169314 5 1 0 -4.095244 -0.100742 -0.823612 6 1 0 -4.825353 2.258722 -0.535812 7 1 0 -3.150508 3.980739 0.106433 8 1 0 -1.641838 -0.632555 -0.161896 9 6 0 -1.735473 2.594524 1.060458 10 1 0 -0.785241 3.027053 0.644816 11 1 0 -1.864730 3.097296 2.057737 12 6 0 -1.589313 1.094429 1.240861 13 1 0 -0.530944 0.821076 1.480349 14 1 0 -2.235764 0.780100 2.110547 15 6 0 -1.992606 2.628430 -1.790031 16 6 0 -0.947777 3.671316 -1.610255 17 6 0 -1.342890 1.374493 -1.672123 18 8 0 0.281181 3.046316 -1.314477 19 8 0 -0.926961 4.889491 -1.677207 20 6 0 0.060306 1.653336 -1.268252 21 1 0 -1.600000 0.462861 -2.216472 22 8 0 1.006563 0.975350 -0.902614 23 1 0 -2.912505 2.806909 -2.354540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370998 0.000000 3 C 2.437095 2.692883 0.000000 4 C 1.411194 2.357845 1.424320 0.000000 5 H 1.098326 2.210271 3.399835 2.140875 0.000000 6 H 2.201403 3.375152 2.170161 1.099049 2.486556 7 H 3.431344 3.789845 1.102306 2.189957 4.291387 8 H 2.156278 1.100924 3.772718 3.373852 2.596131 9 C 2.951665 2.499924 1.482558 2.532931 4.047555 10 H 3.712679 3.060022 2.152525 3.353722 4.784924 11 H 3.777379 3.417362 2.145601 3.203613 4.848176 12 C 2.442144 1.498530 2.472553 2.786334 3.459793 13 H 3.397445 2.182940 3.407172 3.862559 4.343065 14 H 2.687919 2.099542 2.950406 3.015489 3.583690 15 C 2.906034 2.950920 2.179438 2.560847 3.578188 16 C 4.166777 3.911405 2.742382 3.678474 4.975317 17 C 2.612304 2.165505 2.857838 2.969986 3.236008 18 O 4.558874 3.873327 3.501708 4.427522 5.412765 19 O 5.162628 5.018958 3.342981 4.426599 5.972359 20 C 3.766338 2.872699 3.513926 4.066214 4.532448 21 H 2.647114 2.340248 3.659164 3.370822 2.912723 22 O 4.482621 3.331940 4.478707 4.997545 5.214657 23 H 3.072044 3.547493 2.535368 2.535329 3.492428 6 7 8 9 10 6 H 0.000000 7 H 2.486549 0.000000 8 H 4.316719 4.861128 0.000000 9 C 3.494023 2.198654 3.452094 0.000000 10 H 4.278635 2.606503 3.844122 1.123735 0.000000 11 H 4.024299 2.498255 4.346060 1.124300 1.779487 12 C 3.870929 3.472036 2.225524 1.517956 2.176427 13 H 4.957184 4.328190 2.458474 2.184563 2.372576 14 H 3.986917 3.885526 2.740865 2.155252 3.049784 15 C 3.119968 2.601163 3.661678 2.862264 2.746836 16 C 4.264440 2.809766 4.593775 2.985408 2.350923 17 C 3.768370 3.636380 2.529506 3.018211 2.900023 18 O 5.225257 3.829963 4.308194 3.148226 2.230797 19 O 4.839544 2.991883 5.770634 3.662702 2.980026 20 C 4.977210 4.197128 3.057223 3.087644 2.502374 21 H 4.056186 4.491707 2.328727 3.911600 3.927580 22 O 5.982711 5.227980 3.185600 3.740874 3.132824 23 H 2.695787 2.736953 4.272259 3.618387 3.683727 11 12 13 14 15 11 H 0.000000 12 C 2.180508 0.000000 13 H 2.700656 1.119028 0.000000 14 H 2.347307 1.128298 1.818032 0.000000 15 C 3.878337 3.420834 4.012277 4.323188 0.000000 16 C 3.824195 3.896251 4.224861 4.884916 1.487145 17 C 4.141524 2.936773 3.302061 3.931809 1.417177 18 O 3.997419 3.719995 3.663644 4.816797 2.360273 19 O 4.247491 4.832838 5.165171 5.739960 2.502145 20 C 4.105238 3.054384 2.932070 4.177411 2.331847 21 H 5.027842 3.514562 3.864930 4.384967 2.241803 22 O 4.637958 3.368566 2.840112 4.430569 3.537683 23 H 4.544264 4.196466 4.931707 4.950044 1.093955 16 17 18 19 20 16 C 0.000000 17 C 2.331381 0.000000 18 O 1.410123 2.358073 0.000000 19 O 1.220192 3.539524 2.233490 0.000000 20 C 2.281543 1.486547 1.411140 3.408026 0.000000 21 H 3.329726 1.092472 3.320644 4.509861 2.252325 22 O 3.404179 2.504274 2.232646 4.433849 1.220147 23 H 2.271852 2.231860 3.367295 2.956063 3.368732 21 22 23 21 H 0.000000 22 O 2.963619 0.000000 23 H 2.690037 4.563090 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 -2.340428 0.032439 -0.863196 2 6 0 -1.718298 -1.026056 -0.253132 3 6 0 -0.924869 1.415882 0.558673 4 6 0 -1.980169 1.313061 -0.392357 5 1 0 -2.946961 -0.001478 -1.778229 6 1 0 -2.324887 2.233691 -0.883801 7 1 0 -0.506295 2.405870 0.803209 8 1 0 -1.799853 -2.045206 -0.661441 9 6 0 -0.687773 0.350185 1.561696 10 1 0 0.407715 0.109863 1.631940 11 1 0 -0.964785 0.718237 2.587294 12 6 0 -1.474574 -0.902233 1.220251 13 1 0 -0.982351 -1.812805 1.645456 14 1 0 -2.499166 -0.811289 1.683926 15 6 0 0.452607 0.819193 -1.021349 16 6 0 1.671272 0.924299 -0.175532 17 6 0 0.183285 -0.563086 -1.179982 18 8 0 2.069123 -0.368723 0.222283 19 8 0 2.372538 1.844043 0.213265 20 6 0 1.141644 -1.291003 -0.307338 21 1 0 -0.240477 -1.038351 -2.067700 22 8 0 1.278948 -2.449702 0.049485 23 1 0 0.155988 1.600447 -1.727322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367198 0.8797285 0.6839412 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 471.4780700521 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.009790 0.001158 0.020502 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.394227538927E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.032876561 0.028059908 -0.006176617 2 6 0.021668239 -0.013885153 0.011795372 3 6 -0.028244614 -0.017767772 -0.009421750 4 6 0.020749501 0.018149679 0.006066897 5 1 0.004610529 -0.005513084 0.001145976 6 1 -0.000532007 -0.003277146 0.001062491 7 1 -0.000167348 -0.000541297 -0.001834055 8 1 0.001532172 -0.000629126 0.001186494 9 6 0.002185883 -0.002666490 0.001402355 10 1 0.000724627 0.000791576 0.002060870 11 1 -0.002996203 -0.001799605 0.000497974 12 6 0.000083532 -0.001357355 -0.001067572 13 1 0.000423074 0.000306523 -0.002462980 14 1 0.003325958 -0.000634858 0.001961384 15 6 0.008171309 -0.007747380 0.001774491 16 6 -0.000840705 0.000150740 -0.004146392 17 6 -0.002108504 0.005061209 -0.000690113 18 8 0.000144821 0.000975856 0.000590827 19 8 -0.000385829 0.000654104 0.000572794 20 6 0.000527433 -0.000869468 -0.002711563 21 1 0.000896034 0.000714279 -0.001853617 22 8 0.000886194 -0.000535978 -0.001410741 23 1 0.002222466 0.002360838 0.001657476 ------------------------------------------------------------------- Cartesian Forces: Max 0.032876561 RMS 0.008551799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024155636 RMS 0.003524561 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 --- -0.10404 -0.01191 0.00217 0.00706 0.00834 Eigenvalues --- 0.01089 0.01273 0.01428 0.01675 0.01944 Eigenvalues --- 0.02184 0.02762 0.03010 0.03130 0.03363 Eigenvalues --- 0.03557 0.03645 0.03690 0.03741 0.03880 Eigenvalues --- 0.04038 0.04175 0.04585 0.04662 0.05659 Eigenvalues --- 0.05820 0.06474 0.07032 0.07271 0.07376 Eigenvalues --- 0.07868 0.09109 0.09714 0.11751 0.12494 Eigenvalues --- 0.13423 0.14237 0.15618 0.16739 0.25817 Eigenvalues --- 0.27873 0.28835 0.29943 0.31851 0.31918 Eigenvalues --- 0.32240 0.32337 0.32651 0.32972 0.33995 Eigenvalues --- 0.34974 0.36685 0.37027 0.37848 0.38673 Eigenvalues --- 0.39617 0.41119 0.41798 0.49108 0.55710 Eigenvalues --- 0.73600 1.28758 1.29708 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R1 R7 1 -0.61610 -0.49301 -0.22549 0.19724 0.19584 D70 R18 A33 D73 D83 1 0.15500 0.13708 0.11808 0.10655 -0.09845 RFO step: Lambda0=2.058876890D-04 Lambda=-1.51020811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.08221477 RMS(Int)= 0.00311035 Iteration 2 RMS(Cart)= 0.00385936 RMS(Int)= 0.00113172 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00113172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59081 0.02398 0.00000 0.10003 0.09956 2.69038 R2 2.66677 -0.00730 0.00000 -0.06392 -0.06455 2.60222 R3 2.07554 0.00004 0.00000 0.00144 0.00144 2.07698 R4 2.08044 0.00097 0.00000 -0.00364 -0.00364 2.07680 R5 2.83181 -0.00395 0.00000 -0.01471 -0.01356 2.81825 R6 4.09221 0.00498 0.00000 -0.01074 -0.01172 4.08049 R7 2.69158 -0.02416 0.00000 -0.07685 -0.07690 2.61468 R8 2.08306 -0.00036 0.00000 0.00443 0.00443 2.08749 R9 2.80163 0.00802 0.00000 0.03086 0.03049 2.83212 R10 4.11854 0.00407 0.00000 -0.01950 -0.01883 4.09971 R11 2.07690 -0.00088 0.00000 0.00414 0.00414 2.08104 R12 2.12355 0.00016 0.00000 -0.00176 -0.00176 2.12179 R13 2.12462 -0.00002 0.00000 -0.00101 -0.00101 2.12361 R14 2.86852 -0.00096 0.00000 0.00195 0.00301 2.87153 R15 2.11466 -0.00020 0.00000 -0.00151 -0.00151 2.11315 R16 2.13217 -0.00022 0.00000 0.00094 0.00094 2.13312 R17 2.81030 -0.00028 0.00000 -0.00024 0.00053 2.81083 R18 2.67808 -0.00430 0.00000 -0.00008 0.00037 2.67845 R19 2.06728 -0.00234 0.00000 -0.00211 -0.00211 2.06517 R20 2.66475 0.00023 0.00000 -0.00282 -0.00312 2.66163 R21 2.30583 0.00062 0.00000 0.00048 0.00048 2.30631 R22 2.80917 0.00003 0.00000 0.00305 0.00270 2.81187 R23 2.06447 0.00012 0.00000 0.00157 0.00157 2.06604 R24 2.66667 0.00066 0.00000 -0.00012 -0.00108 2.66559 R25 2.30574 0.00056 0.00000 -0.00020 -0.00020 2.30554 A1 2.02230 0.00005 0.00000 0.01946 0.01877 2.04107 A2 2.21114 -0.00726 0.00000 -0.12383 -0.12321 2.08793 A3 2.03417 0.00706 0.00000 0.10006 0.09972 2.13389 A4 2.11305 0.00453 0.00000 0.03159 0.03116 2.14421 A5 2.03479 -0.00390 0.00000 -0.04044 -0.03956 1.99523 A6 1.61377 -0.00317 0.00000 -0.01662 -0.01669 1.59708 A7 2.04114 -0.00036 0.00000 0.00551 0.00534 2.04648 A8 1.67521 -0.00027 0.00000 -0.00909 -0.00732 1.66789 A9 1.83417 0.00330 0.00000 0.03636 0.03442 1.86859 A10 2.08783 -0.00260 0.00000 -0.00466 -0.00644 2.08138 A11 2.11570 0.00190 0.00000 0.01114 0.01193 2.12763 A12 1.53524 0.00352 0.00000 0.06150 0.06177 1.59701 A13 2.02058 0.00061 0.00000 -0.01456 -0.01365 2.00692 A14 1.73829 -0.00003 0.00000 0.02257 0.02296 1.76125 A15 1.76461 -0.00337 0.00000 -0.06092 -0.06266 1.70195 A16 2.06853 0.00309 0.00000 0.00505 0.00456 2.07309 A17 2.13045 -0.00455 0.00000 -0.03025 -0.03008 2.10037 A18 2.06064 0.00162 0.00000 0.02647 0.02659 2.08723 A19 1.93042 -0.00017 0.00000 -0.00513 -0.00495 1.92547 A20 1.92031 -0.00158 0.00000 -0.00052 -0.00013 1.92018 A21 1.93693 0.00322 0.00000 0.00385 0.00291 1.93984 A22 1.82676 0.00088 0.00000 0.00554 0.00540 1.83216 A23 1.92081 -0.00155 0.00000 0.00349 0.00347 1.92428 A24 1.92578 -0.00100 0.00000 -0.00730 -0.00670 1.91908 A25 1.95373 -0.00396 0.00000 -0.01772 -0.01790 1.93582 A26 1.95833 0.00023 0.00000 0.00508 0.00532 1.96364 A27 1.83695 0.00231 0.00000 0.00571 0.00541 1.84236 A28 1.93682 0.00323 0.00000 0.01944 0.01923 1.95605 A29 1.88783 -0.00079 0.00000 -0.01317 -0.01283 1.87499 A30 1.88480 -0.00106 0.00000 -0.00047 -0.00045 1.88436 A31 1.65716 0.00434 0.00000 0.11113 0.11296 1.77012 A32 1.80090 0.00189 0.00000 0.02274 0.01767 1.81856 A33 1.67193 -0.00458 0.00000 -0.05016 -0.04696 1.62497 A34 1.86328 -0.00005 0.00000 0.00363 0.00140 1.86468 A35 2.13976 -0.00193 0.00000 -0.07214 -0.07168 2.06808 A36 2.18072 0.00153 0.00000 0.03327 0.03273 2.21345 A37 1.90376 0.00031 0.00000 0.00055 0.00182 1.90559 A38 2.35387 -0.00044 0.00000 -0.00231 -0.00299 2.35087 A39 2.02543 0.00012 0.00000 0.00161 0.00098 2.02641 A40 1.90445 -0.00072 0.00000 0.01250 0.00867 1.91312 A41 1.78255 0.00005 0.00000 0.00595 0.00676 1.78931 A42 1.48485 0.00225 0.00000 0.03003 0.03248 1.51734 A43 1.86438 0.00151 0.00000 -0.00282 -0.00179 1.86259 A44 2.20061 -0.00145 0.00000 -0.01546 -0.01597 2.18464 A45 2.11070 -0.00104 0.00000 -0.00671 -0.00842 2.10228 A46 1.88386 -0.00079 0.00000 -0.00011 -0.00067 1.88320 A47 1.90076 -0.00087 0.00000 0.00385 0.00351 1.90427 A48 2.35920 0.00035 0.00000 -0.00419 -0.00409 2.35511 A49 2.02299 0.00054 0.00000 0.00071 0.00080 2.02379 D1 -2.95651 0.00202 0.00000 0.02013 0.02075 -2.93576 D2 0.65157 0.00158 0.00000 0.02731 0.02760 0.67917 D3 -1.23747 0.00036 0.00000 0.00343 0.00532 -1.23215 D4 -0.01140 0.00196 0.00000 0.00613 0.00706 -0.00434 D5 -2.68651 0.00151 0.00000 0.01331 0.01390 -2.67260 D6 1.70764 0.00029 0.00000 -0.01057 -0.00837 1.69927 D7 0.10926 -0.00091 0.00000 -0.02249 -0.02258 0.08668 D8 3.01472 0.00014 0.00000 -0.01248 -0.01364 3.00108 D9 -2.85643 0.00074 0.00000 0.01529 0.01765 -2.83877 D10 0.04903 0.00179 0.00000 0.02530 0.02659 0.07563 D11 -0.97000 0.00488 0.00000 -0.01100 -0.01062 -0.98062 D12 3.12221 0.00350 0.00000 -0.02698 -0.02626 3.09595 D13 1.07673 0.00327 0.00000 -0.03247 -0.03178 1.04495 D14 2.61848 0.00306 0.00000 -0.01195 -0.01217 2.60631 D15 0.42751 0.00169 0.00000 -0.02793 -0.02781 0.39970 D16 -1.61797 0.00145 0.00000 -0.03341 -0.03333 -1.65131 D17 0.78654 0.00156 0.00000 -0.02511 -0.02669 0.75986 D18 -1.40442 0.00018 0.00000 -0.04109 -0.04233 -1.44676 D19 2.83328 -0.00005 0.00000 -0.04657 -0.04785 2.78542 D20 0.83857 -0.00431 0.00000 0.08338 0.08369 0.92226 D21 2.80760 -0.00286 0.00000 0.08772 0.08822 2.89582 D22 -1.37051 -0.00348 0.00000 0.08699 0.08682 -1.28369 D23 2.96077 -0.00023 0.00000 0.11182 0.11205 3.07282 D24 -1.35339 0.00122 0.00000 0.11616 0.11658 -1.23681 D25 0.75169 0.00060 0.00000 0.11543 0.11518 0.86687 D26 -1.22778 0.00020 0.00000 0.12440 0.12478 -1.10300 D27 0.74124 0.00165 0.00000 0.12874 0.12932 0.87056 D28 2.84632 0.00103 0.00000 0.12801 0.12792 2.97424 D29 2.95087 0.00045 0.00000 0.04786 0.04708 2.99794 D30 0.03588 0.00030 0.00000 0.04590 0.04592 0.08180 D31 -0.56849 0.00027 0.00000 0.01987 0.01971 -0.54878 D32 2.79971 0.00012 0.00000 0.01791 0.01855 2.81826 D33 1.20754 -0.00136 0.00000 -0.01296 -0.01426 1.19328 D34 -1.70744 -0.00151 0.00000 -0.01492 -0.01542 -1.72286 D35 2.35647 0.00219 0.00000 -0.01597 -0.01645 2.34002 D36 -1.91704 0.00223 0.00000 -0.01251 -0.01283 -1.92988 D37 0.21939 0.00206 0.00000 -0.01951 -0.01944 0.19994 D38 -1.14915 0.00134 0.00000 -0.04118 -0.04155 -1.19070 D39 0.86052 0.00138 0.00000 -0.03771 -0.03793 0.82259 D40 2.99695 0.00121 0.00000 -0.04471 -0.04454 2.95241 D41 0.70900 -0.00038 0.00000 -0.05418 -0.05328 0.65572 D42 2.71867 -0.00033 0.00000 -0.05072 -0.04966 2.66901 D43 -1.42809 -0.00051 0.00000 -0.05772 -0.05627 -1.48436 D44 3.10805 -0.00312 0.00000 0.07241 0.07141 -3.10372 D45 -1.28122 -0.00166 0.00000 0.11073 0.11220 -1.16901 D46 0.95210 -0.00115 0.00000 0.13465 0.13488 1.08698 D47 1.01871 -0.00109 0.00000 0.06517 0.06299 1.08170 D48 2.91262 0.00037 0.00000 0.10349 0.10378 3.01641 D49 -1.13725 0.00088 0.00000 0.12741 0.12646 -1.01079 D50 -1.05564 -0.00071 0.00000 0.09184 0.08925 -0.96638 D51 0.83828 0.00075 0.00000 0.13015 0.13005 0.96833 D52 3.07159 0.00126 0.00000 0.15407 0.15273 -3.05887 D53 0.48658 -0.00021 0.00000 0.03647 0.03627 0.52284 D54 2.68931 -0.00043 0.00000 0.04471 0.04434 2.73366 D55 -1.52937 -0.00033 0.00000 0.04733 0.04693 -1.48244 D56 -1.65608 -0.00111 0.00000 0.03794 0.03816 -1.61792 D57 0.54666 -0.00134 0.00000 0.04618 0.04623 0.59289 D58 2.61116 -0.00123 0.00000 0.04881 0.04882 2.65998 D59 2.61982 -0.00071 0.00000 0.03341 0.03348 2.65330 D60 -1.46063 -0.00093 0.00000 0.04165 0.04156 -1.41907 D61 0.60387 -0.00083 0.00000 0.04427 0.04414 0.64802 D62 1.78120 0.00326 0.00000 0.07338 0.07201 1.85321 D63 -1.37846 0.00280 0.00000 0.06162 0.06121 -1.31725 D64 -0.05795 -0.00019 0.00000 0.01133 0.01196 -0.04599 D65 3.06557 -0.00065 0.00000 -0.00043 0.00116 3.06673 D66 -2.75462 0.00024 0.00000 0.07231 0.06880 -2.68582 D67 0.36890 -0.00022 0.00000 0.06055 0.05800 0.42691 D68 0.29030 -0.00517 0.00000 -0.14773 -0.14902 0.14127 D69 -1.62442 -0.00563 0.00000 -0.15879 -0.15982 -1.78424 D70 2.00176 -0.00343 0.00000 -0.10535 -0.10697 1.89480 D71 2.02488 0.00017 0.00000 -0.01851 -0.01863 2.00625 D72 0.11017 -0.00030 0.00000 -0.02956 -0.02943 0.08074 D73 -2.54684 0.00191 0.00000 0.02388 0.02343 -2.52342 D74 -1.57493 -0.00142 0.00000 -0.11581 -0.11674 -1.69167 D75 2.79354 -0.00188 0.00000 -0.12686 -0.12754 2.66600 D76 0.13654 0.00032 0.00000 -0.07342 -0.07469 0.06185 D77 -0.02242 0.00067 0.00000 0.01251 0.01149 -0.01093 D78 3.13342 0.00104 0.00000 0.02184 0.02009 -3.12968 D79 -2.12677 0.00095 0.00000 0.02294 0.02559 -2.10118 D80 0.98954 0.00142 0.00000 0.04276 0.04519 1.03473 D81 -0.12809 0.00074 0.00000 0.03832 0.03747 -0.09062 D82 2.98822 0.00121 0.00000 0.05814 0.05707 3.04529 D83 2.55914 -0.00151 0.00000 -0.01481 -0.01504 2.54410 D84 -0.60774 -0.00104 0.00000 0.00502 0.00456 -0.60317 D85 0.09163 -0.00102 0.00000 -0.03087 -0.02982 0.06180 D86 -3.03015 -0.00139 0.00000 -0.04632 -0.04516 -3.07531 Item Value Threshold Converged? Maximum Force 0.024156 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.426521 0.001800 NO RMS Displacement 0.082002 0.001200 NO Predicted change in Energy=-1.035406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.427073 0.592804 -0.266424 2 6 0 -2.069723 0.351240 0.088718 3 6 0 -2.975520 2.883857 0.172200 4 6 0 -3.877798 1.889864 -0.162905 5 1 0 -3.999486 -0.187389 -0.787616 6 1 0 -4.872767 2.165310 -0.546169 7 1 0 -3.293938 3.940530 0.124160 8 1 0 -1.555003 -0.594421 -0.131688 9 6 0 -1.796691 2.617537 1.058495 10 1 0 -0.869105 3.075151 0.621617 11 1 0 -1.935599 3.131449 2.048166 12 6 0 -1.597214 1.126342 1.271973 13 1 0 -0.543322 0.879270 1.552516 14 1 0 -2.266954 0.814391 2.125388 15 6 0 -1.953056 2.676152 -1.729913 16 6 0 -0.848348 3.660753 -1.579520 17 6 0 -1.365622 1.387637 -1.669895 18 8 0 0.361819 2.970482 -1.372595 19 8 0 -0.771780 4.878058 -1.621851 20 6 0 0.077763 1.588812 -1.369496 21 1 0 -1.696214 0.517473 -2.243335 22 8 0 1.018827 0.850751 -1.128319 23 1 0 -2.836267 2.967220 -2.303947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423685 0.000000 3 C 2.375966 2.691019 0.000000 4 C 1.377038 2.387428 1.383627 0.000000 5 H 1.099089 2.186794 3.376730 2.172568 0.000000 6 H 2.154312 3.398674 2.152187 1.101238 2.521132 7 H 3.373062 3.792487 1.104652 2.151402 4.285889 8 H 2.220879 1.098995 3.769434 3.401180 2.563477 9 C 2.917722 2.480144 1.498693 2.520383 4.015973 10 H 3.673400 3.024096 2.162303 3.327554 4.735968 11 H 3.745203 3.403966 2.159164 3.194136 4.828661 12 C 2.449431 1.491355 2.489596 2.800518 3.426179 13 H 3.421496 2.179776 3.440819 3.883645 4.308022 14 H 2.667535 2.097959 2.932525 2.997957 3.534235 15 C 2.941915 2.954021 2.169471 2.603535 3.643579 16 C 4.217387 3.902262 2.863031 3.784232 5.036366 17 C 2.617455 2.159304 2.867709 2.972251 3.193174 18 O 4.607892 3.861121 3.678549 4.539321 5.416210 19 O 5.220265 5.010268 3.471589 4.550294 6.064057 20 C 3.806925 2.875703 3.657391 4.146439 4.485246 21 H 2.628636 2.367617 3.615412 3.312243 2.814429 22 O 4.536014 3.357056 4.666870 5.097912 5.135881 23 H 3.184086 3.627090 2.481460 2.613340 3.688346 6 7 8 9 10 6 H 0.000000 7 H 2.468491 0.000000 8 H 4.335374 4.863654 0.000000 9 C 3.498813 2.205683 3.433893 0.000000 10 H 4.268588 2.622243 3.808371 1.122804 0.000000 11 H 4.036205 2.490280 4.333443 1.123766 1.782028 12 C 3.887717 3.480805 2.221051 1.519549 2.179671 13 H 4.980208 4.356306 2.455974 2.199220 2.407199 14 H 3.968937 3.851280 2.754272 2.147265 3.053907 15 C 3.191696 2.614231 3.661887 2.793403 2.619893 16 C 4.415893 2.993611 4.549955 2.991116 2.277798 17 C 3.763987 3.668010 2.516049 3.023670 2.888816 18 O 5.360240 4.067656 4.233508 3.270158 2.345849 19 O 5.033308 3.207615 5.725562 3.653033 2.879773 20 C 5.051531 4.373781 2.994094 3.235274 2.659003 21 H 3.960584 4.458147 2.390670 3.914389 3.928585 22 O 6.064474 5.451181 3.115509 3.978797 3.402135 23 H 2.807165 2.655654 4.364131 3.536808 3.527081 11 12 13 14 15 11 H 0.000000 12 C 2.176565 0.000000 13 H 2.693774 1.118230 0.000000 14 H 2.341905 1.128797 1.817498 0.000000 15 C 3.805454 3.397036 3.998809 4.292788 0.000000 16 C 3.823923 3.887808 4.199922 4.882680 1.487426 17 C 4.146050 2.962515 3.364305 3.942737 1.417375 18 O 4.123790 3.772585 3.707927 4.878018 2.360710 19 O 4.227783 4.809463 5.110686 5.726320 2.501096 20 C 4.256028 3.161769 3.070400 4.279210 2.331616 21 H 5.030622 3.569021 3.983535 4.415840 2.233711 22 O 4.901048 3.561042 3.102902 4.624314 3.539221 23 H 4.447366 4.208478 4.948681 4.957600 1.092840 16 17 18 19 20 16 C 0.000000 17 C 2.332980 0.000000 18 O 1.408473 2.361745 0.000000 19 O 1.220445 3.540903 2.232940 0.000000 20 C 2.279196 1.487976 1.410571 3.406545 0.000000 21 H 3.322610 1.093302 3.318274 4.500614 2.249079 22 O 3.403827 2.503427 2.232620 4.434980 1.220041 23 H 2.226568 2.249422 3.330943 2.894592 3.356305 21 22 23 21 H 0.000000 22 O 2.953943 0.000000 23 H 2.702712 4.552284 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 -2.344540 -0.203318 -0.861125 2 6 0 -1.603834 -1.175395 -0.130849 3 6 0 -1.140537 1.425612 0.380719 4 6 0 -2.125747 1.117942 -0.540759 5 1 0 -2.895313 -0.504859 -1.763188 6 1 0 -2.565364 1.919424 -1.154835 7 1 0 -0.863855 2.482743 0.542512 8 1 0 -1.555917 -2.233170 -0.425139 9 6 0 -0.793476 0.500729 1.507761 10 1 0 0.320776 0.393582 1.595228 11 1 0 -1.119968 0.947008 2.486070 12 6 0 -1.439613 -0.861420 1.317802 13 1 0 -0.894534 -1.665917 1.871076 14 1 0 -2.486721 -0.800066 1.734914 15 6 0 0.418512 0.798405 -0.991354 16 6 0 1.637607 0.997091 -0.162639 17 6 0 0.230010 -0.600882 -1.115503 18 8 0 2.127485 -0.257897 0.248237 19 8 0 2.283246 1.968973 0.195247 20 6 0 1.267606 -1.249365 -0.268782 21 1 0 -0.156775 -1.107882 -2.003567 22 8 0 1.517089 -2.397257 0.060767 23 1 0 0.159196 1.562187 -1.728708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362286 0.8548234 0.6638953 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 469.4295761342 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998863 0.031609 0.006294 -0.035131 Ang= 5.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.414058231914E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.025488492 -0.023439653 -0.002894453 2 6 -0.016771055 0.004980385 -0.006691549 3 6 0.016535265 0.020399545 0.004783249 4 6 -0.017138812 0.001046997 -0.005909610 5 1 -0.001794372 0.000440386 0.002082079 6 1 -0.001703684 -0.000473209 0.001730181 7 1 0.002182178 -0.000062087 -0.002322707 8 1 -0.002609788 -0.000912815 0.000080496 9 6 -0.002388137 -0.000043548 0.000200074 10 1 0.000686050 0.000138500 0.002063376 11 1 -0.002955891 -0.001513226 0.000134827 12 6 -0.001182774 0.002533878 -0.000680713 13 1 0.000541756 0.001777464 -0.002259475 14 1 0.003623241 -0.001390613 0.002453105 15 6 -0.001138293 0.001323903 0.003430710 16 6 0.000186673 0.001348076 -0.002243564 17 6 -0.002887974 -0.002846230 0.006073554 18 8 0.000645724 -0.000797824 0.001672091 19 8 -0.000135259 0.000218967 0.000824598 20 6 0.000133063 -0.000062184 -0.001221311 21 1 0.001059529 0.000193155 -0.001372056 22 8 0.000547840 -0.000662484 -0.000647930 23 1 -0.000923772 -0.002197385 0.000715030 ------------------------------------------------------------------- Cartesian Forces: Max 0.025488492 RMS 0.006351055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017985419 RMS 0.002735905 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 --- -0.10456 -0.00342 0.00147 0.00705 0.00831 Eigenvalues --- 0.01115 0.01281 0.01430 0.01677 0.01947 Eigenvalues --- 0.02157 0.02803 0.03043 0.03203 0.03373 Eigenvalues --- 0.03562 0.03644 0.03691 0.03746 0.03879 Eigenvalues --- 0.04032 0.04183 0.04575 0.04644 0.05709 Eigenvalues --- 0.05820 0.06519 0.07037 0.07298 0.07538 Eigenvalues --- 0.07906 0.09111 0.09812 0.11936 0.12470 Eigenvalues --- 0.13456 0.14242 0.15584 0.16737 0.26536 Eigenvalues --- 0.28137 0.29456 0.30320 0.31889 0.31958 Eigenvalues --- 0.32240 0.32341 0.32720 0.32994 0.34005 Eigenvalues --- 0.35088 0.37004 0.37345 0.38157 0.38774 Eigenvalues --- 0.39833 0.41161 0.42715 0.49163 0.55767 Eigenvalues --- 0.73729 1.28760 1.29712 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.61864 -0.49274 -0.22582 0.20020 0.19137 D70 R18 A33 D73 D74 1 0.14555 0.13762 0.11328 0.10550 -0.10374 RFO step: Lambda0=1.670569956D-05 Lambda=-9.37076447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14548483 RMS(Int)= 0.00776132 Iteration 2 RMS(Cart)= 0.01123579 RMS(Int)= 0.00232568 Iteration 3 RMS(Cart)= 0.00004445 RMS(Int)= 0.00232550 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00232550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69038 -0.01627 0.00000 -0.10694 -0.10743 2.58295 R2 2.60222 0.01623 0.00000 0.12098 0.12231 2.72454 R3 2.07698 -0.00037 0.00000 -0.00470 -0.00470 2.07228 R4 2.07680 -0.00045 0.00000 0.00506 0.00506 2.08186 R5 2.81825 0.00482 0.00000 0.01357 0.01374 2.83199 R6 4.08049 -0.00281 0.00000 -0.02739 -0.02855 4.05194 R7 2.61468 0.01799 0.00000 0.04601 0.04769 2.66237 R8 2.08749 -0.00059 0.00000 -0.00969 -0.00969 2.07779 R9 2.83212 -0.00316 0.00000 -0.00996 -0.01137 2.82075 R10 4.09971 -0.00414 0.00000 0.01109 0.01217 4.11188 R11 2.08104 0.00082 0.00000 -0.00506 -0.00506 2.07598 R12 2.12179 -0.00018 0.00000 0.00272 0.00272 2.12451 R13 2.12361 -0.00021 0.00000 -0.00102 -0.00102 2.12259 R14 2.87153 0.00121 0.00000 -0.00718 -0.00785 2.86368 R15 2.11315 -0.00045 0.00000 0.00059 0.00059 2.11374 R16 2.13312 0.00009 0.00000 0.00005 0.00005 2.13316 R17 2.81083 0.00094 0.00000 0.00277 0.00383 2.81466 R18 2.67845 0.00250 0.00000 -0.00346 -0.00415 2.67430 R19 2.06517 -0.00021 0.00000 -0.00513 -0.00513 2.06004 R20 2.66163 0.00091 0.00000 0.00566 0.00652 2.66815 R21 2.30631 0.00018 0.00000 0.00026 0.00026 2.30656 R22 2.81187 0.00047 0.00000 0.00231 0.00113 2.81299 R23 2.06604 0.00025 0.00000 0.00191 0.00191 2.06796 R24 2.66559 -0.00008 0.00000 -0.00397 -0.00447 2.66113 R25 2.30554 0.00070 0.00000 0.00116 0.00116 2.30670 A1 2.04107 0.00084 0.00000 -0.00305 -0.00594 2.03513 A2 2.08793 0.00119 0.00000 0.02646 0.02753 2.11546 A3 2.13389 -0.00178 0.00000 -0.01412 -0.01366 2.12023 A4 2.14421 -0.00380 0.00000 -0.01633 -0.01609 2.12813 A5 1.99523 0.00266 0.00000 0.03920 0.03960 2.03483 A6 1.59708 0.00218 0.00000 -0.02811 -0.03106 1.56602 A7 2.04648 0.00111 0.00000 -0.00770 -0.00857 2.03790 A8 1.66789 0.00069 0.00000 -0.02238 -0.01826 1.64963 A9 1.86859 -0.00338 0.00000 0.01766 0.01509 1.88368 A10 2.08138 0.00193 0.00000 0.00598 0.00592 2.08730 A11 2.12763 -0.00282 0.00000 -0.03986 -0.03961 2.08802 A12 1.59701 -0.00195 0.00000 0.01296 0.00988 1.60689 A13 2.00692 0.00116 0.00000 0.03712 0.03748 2.04441 A14 1.76125 0.00052 0.00000 0.00839 0.01200 1.77325 A15 1.70195 0.00064 0.00000 -0.03298 -0.03535 1.66660 A16 2.07309 -0.00382 0.00000 0.00377 0.00267 2.07576 A17 2.10037 0.00126 0.00000 -0.05870 -0.05887 2.04149 A18 2.08723 0.00266 0.00000 0.06113 0.06157 2.14881 A19 1.92547 -0.00020 0.00000 -0.00528 -0.00518 1.92029 A20 1.92018 -0.00021 0.00000 -0.01606 -0.01462 1.90556 A21 1.93984 0.00104 0.00000 0.03559 0.03306 1.97290 A22 1.83216 0.00057 0.00000 0.01359 0.01317 1.84533 A23 1.92428 -0.00145 0.00000 -0.03606 -0.03575 1.88854 A24 1.91908 0.00021 0.00000 0.00644 0.00781 1.92689 A25 1.93582 0.00275 0.00000 0.03919 0.03531 1.97113 A26 1.96364 0.00008 0.00000 -0.00633 -0.00391 1.95974 A27 1.84236 -0.00082 0.00000 0.00210 0.00153 1.84389 A28 1.95605 -0.00261 0.00000 -0.01917 -0.01981 1.93624 A29 1.87499 0.00084 0.00000 0.00938 0.01178 1.88677 A30 1.88436 -0.00018 0.00000 -0.02520 -0.02578 1.85858 A31 1.77012 -0.00192 0.00000 0.08593 0.09002 1.86014 A32 1.81856 0.00155 0.00000 0.06489 0.05460 1.87317 A33 1.62497 0.00024 0.00000 -0.05162 -0.04888 1.57609 A34 1.86468 0.00027 0.00000 -0.00174 -0.00513 1.85955 A35 2.06808 0.00081 0.00000 0.02774 0.02539 2.09347 A36 2.21345 -0.00111 0.00000 -0.07260 -0.07048 2.14297 A37 1.90559 -0.00039 0.00000 -0.00020 0.00054 1.90613 A38 2.35087 0.00021 0.00000 0.00276 0.00236 2.35324 A39 2.02641 0.00019 0.00000 -0.00243 -0.00278 2.02363 A40 1.91312 0.00067 0.00000 -0.01624 -0.02497 1.88815 A41 1.78931 0.00096 0.00000 -0.02644 -0.02446 1.76485 A42 1.51734 -0.00076 0.00000 0.06062 0.06538 1.58271 A43 1.86259 -0.00095 0.00000 0.00776 0.00985 1.87244 A44 2.18464 0.00125 0.00000 -0.00434 -0.00526 2.17938 A45 2.10228 -0.00071 0.00000 -0.01765 -0.01821 2.08407 A46 1.88320 0.00025 0.00000 0.00294 0.00201 1.88521 A47 1.90427 0.00087 0.00000 -0.00071 -0.00332 1.90095 A48 2.35511 -0.00073 0.00000 -0.00594 -0.00468 2.35044 A49 2.02379 -0.00014 0.00000 0.00671 0.00799 2.03178 D1 -2.93576 -0.00078 0.00000 0.00403 0.00527 -2.93049 D2 0.67917 -0.00115 0.00000 -0.02968 -0.02926 0.64990 D3 -1.23215 0.00105 0.00000 -0.04298 -0.03760 -1.26975 D4 -0.00434 0.00026 0.00000 0.04962 0.04950 0.04516 D5 -2.67260 -0.00011 0.00000 0.01590 0.01497 -2.65763 D6 1.69927 0.00209 0.00000 0.00261 0.00663 1.70590 D7 0.08668 0.00002 0.00000 -0.01244 -0.01170 0.07498 D8 3.00108 0.00085 0.00000 0.02655 0.02394 3.02502 D9 -2.83877 -0.00145 0.00000 -0.06462 -0.06141 -2.90018 D10 0.07563 -0.00062 0.00000 -0.02563 -0.02577 0.04986 D11 -0.98062 -0.00160 0.00000 0.09141 0.09058 -0.89005 D12 3.09595 -0.00037 0.00000 0.09070 0.09187 -3.09537 D13 1.04495 0.00030 0.00000 0.12313 0.12390 1.16884 D14 2.60631 -0.00050 0.00000 0.06313 0.06092 2.66724 D15 0.39970 0.00072 0.00000 0.06242 0.06221 0.46191 D16 -1.65131 0.00140 0.00000 0.09485 0.09424 -1.55706 D17 0.75986 0.00024 0.00000 0.08296 0.07784 0.83770 D18 -1.44676 0.00146 0.00000 0.08224 0.07913 -1.36763 D19 2.78542 0.00214 0.00000 0.11467 0.11116 2.89658 D20 0.92226 0.00418 0.00000 0.22823 0.22537 1.14763 D21 2.89582 0.00384 0.00000 0.21788 0.21591 3.11173 D22 -1.28369 0.00300 0.00000 0.21166 0.20986 -1.07382 D23 3.07282 0.00070 0.00000 0.20586 0.20445 -3.00592 D24 -1.23681 0.00036 0.00000 0.19551 0.19498 -1.04182 D25 0.86687 -0.00047 0.00000 0.18929 0.18894 1.05581 D26 -1.10300 0.00120 0.00000 0.19342 0.19184 -0.91116 D27 0.87056 0.00085 0.00000 0.18308 0.18238 1.05294 D28 2.97424 0.00002 0.00000 0.17686 0.17633 -3.13261 D29 2.99794 -0.00097 0.00000 -0.02730 -0.02918 2.96876 D30 0.08180 -0.00162 0.00000 -0.05015 -0.05062 0.03118 D31 -0.54878 0.00012 0.00000 -0.00930 -0.00973 -0.55851 D32 2.81826 -0.00053 0.00000 -0.03215 -0.03118 2.78709 D33 1.19328 -0.00074 0.00000 -0.04551 -0.04995 1.14333 D34 -1.72286 -0.00139 0.00000 -0.06835 -0.07140 -1.79426 D35 2.34002 -0.00081 0.00000 0.05833 0.05668 2.39670 D36 -1.92988 -0.00035 0.00000 0.06240 0.06121 -1.86867 D37 0.19994 0.00047 0.00000 0.08346 0.08339 0.28333 D38 -1.19070 0.00046 0.00000 0.06982 0.06941 -1.12129 D39 0.82259 0.00091 0.00000 0.07389 0.07393 0.89652 D40 2.95241 0.00173 0.00000 0.09495 0.09612 3.04852 D41 0.65572 0.00169 0.00000 0.07212 0.07366 0.72938 D42 2.66901 0.00214 0.00000 0.07619 0.07819 2.74720 D43 -1.48436 0.00296 0.00000 0.09726 0.10037 -1.38399 D44 -3.10372 0.00155 0.00000 0.16227 0.15995 -2.94377 D45 -1.16901 0.00165 0.00000 0.21054 0.21202 -0.95699 D46 1.08698 0.00098 0.00000 0.13182 0.13194 1.21891 D47 1.08170 -0.00005 0.00000 0.15184 0.14955 1.23124 D48 3.01641 0.00006 0.00000 0.20011 0.20162 -3.06516 D49 -1.01079 -0.00061 0.00000 0.12139 0.12153 -0.88926 D50 -0.96638 -0.00158 0.00000 0.12025 0.11763 -0.84876 D51 0.96833 -0.00147 0.00000 0.16852 0.16970 1.13803 D52 -3.05887 -0.00214 0.00000 0.08980 0.08961 -2.96925 D53 0.52284 -0.00172 0.00000 -0.12774 -0.12960 0.39325 D54 2.73366 -0.00147 0.00000 -0.12012 -0.12260 2.61105 D55 -1.48244 -0.00266 0.00000 -0.15608 -0.15793 -1.64037 D56 -1.61792 -0.00117 0.00000 -0.12035 -0.12009 -1.73801 D57 0.59289 -0.00092 0.00000 -0.11273 -0.11310 0.47979 D58 2.65998 -0.00211 0.00000 -0.14868 -0.14842 2.51156 D59 2.65330 -0.00115 0.00000 -0.11978 -0.11989 2.53341 D60 -1.41907 -0.00090 0.00000 -0.11216 -0.11290 -1.53197 D61 0.64802 -0.00209 0.00000 -0.14811 -0.14822 0.49979 D62 1.85321 0.00068 0.00000 0.11850 0.11279 1.96600 D63 -1.31725 0.00111 0.00000 0.12478 0.11949 -1.19776 D64 -0.04599 -0.00035 0.00000 0.01482 0.01595 -0.03005 D65 3.06673 0.00008 0.00000 0.02110 0.02265 3.08938 D66 -2.68582 0.00008 0.00000 0.11648 0.11827 -2.56755 D67 0.42691 0.00051 0.00000 0.12276 0.12497 0.55187 D68 0.14127 0.00218 0.00000 -0.21433 -0.21744 -0.07617 D69 -1.78424 0.00123 0.00000 -0.18029 -0.18293 -1.96717 D70 1.89480 0.00232 0.00000 -0.14923 -0.15352 1.74128 D71 2.00625 0.00077 0.00000 -0.09461 -0.09524 1.91101 D72 0.08074 -0.00018 0.00000 -0.06057 -0.06073 0.02000 D73 -2.52342 0.00090 0.00000 -0.02951 -0.03131 -2.55473 D74 -1.69167 0.00107 0.00000 -0.16668 -0.16431 -1.85598 D75 2.66600 0.00012 0.00000 -0.13264 -0.12980 2.53620 D76 0.06185 0.00121 0.00000 -0.10158 -0.10038 -0.03853 D77 -0.01093 0.00074 0.00000 0.04037 0.03874 0.02780 D78 -3.12968 0.00040 0.00000 0.03531 0.03337 -3.09631 D79 -2.10118 -0.00018 0.00000 0.11434 0.12142 -1.97976 D80 1.03473 -0.00021 0.00000 0.12832 0.13389 1.16861 D81 -0.09062 0.00062 0.00000 0.08771 0.08685 -0.00376 D82 3.04529 0.00059 0.00000 0.10170 0.09933 -3.13857 D83 2.54410 0.00033 0.00000 0.06284 0.06348 2.60758 D84 -0.60317 0.00030 0.00000 0.07682 0.07595 -0.52722 D85 0.06180 -0.00078 0.00000 -0.07878 -0.07696 -0.01516 D86 -3.07531 -0.00076 0.00000 -0.08975 -0.08683 3.12105 Item Value Threshold Converged? Maximum Force 0.017985 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.696722 0.001800 NO RMS Displacement 0.147986 0.001200 NO Predicted change in Energy=-1.013878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336362 0.528765 -0.266702 2 6 0 -2.027263 0.404612 0.106247 3 6 0 -3.078048 2.931061 0.170512 4 6 0 -3.907509 1.850252 -0.188295 5 1 0 -3.870248 -0.298061 -0.750290 6 1 0 -4.921104 1.979656 -0.591671 7 1 0 -3.455173 3.959575 0.076265 8 1 0 -1.446799 -0.508788 -0.099761 9 6 0 -1.938018 2.707135 1.107675 10 1 0 -1.027153 3.256751 0.744126 11 1 0 -2.187108 3.157476 2.106068 12 6 0 -1.577087 1.243627 1.263518 13 1 0 -0.485878 1.121558 1.476810 14 1 0 -2.126495 0.840762 2.163568 15 6 0 -1.896933 2.729975 -1.645838 16 6 0 -0.695913 3.593068 -1.469505 17 6 0 -1.429686 1.395219 -1.699072 18 8 0 0.453232 2.777585 -1.380153 19 8 0 -0.502601 4.796721 -1.408969 20 6 0 0.048417 1.436929 -1.527852 21 1 0 -1.878717 0.598686 -2.300264 22 8 0 0.932799 0.596145 -1.497008 23 1 0 -2.739422 3.084565 -2.239854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366837 0.000000 3 C 2.455383 2.737009 0.000000 4 C 1.441764 2.389969 1.408864 0.000000 5 H 1.096601 2.150348 3.450027 2.220917 0.000000 6 H 2.173039 3.367813 2.209739 1.098559 2.513455 7 H 3.449957 3.831134 1.099521 2.173441 4.356942 8 H 2.162136 1.101671 3.816619 3.409985 2.518074 9 C 2.930797 2.512456 1.492677 2.508522 4.027003 10 H 3.714314 3.088982 2.154363 3.338278 4.790945 11 H 3.723028 3.406331 2.142759 3.151621 4.788786 12 C 2.438780 1.498626 2.508980 2.811871 3.419182 13 H 3.393596 2.183649 3.420536 3.874420 4.292931 14 H 2.732641 2.105384 3.040900 3.118066 3.581642 15 C 2.969730 2.914463 2.175913 2.634532 3.723570 16 C 4.220030 3.797596 2.966897 3.872113 5.072924 17 C 2.537290 2.144196 2.927670 2.937535 3.118289 18 O 4.545106 3.740754 3.859801 4.614817 5.343108 19 O 5.248850 4.889897 3.550828 4.665311 6.142614 20 C 3.724512 2.836267 3.858971 4.196975 4.355540 21 H 2.502996 2.418889 3.603207 3.184780 2.678202 22 O 4.443414 3.371807 4.931465 5.168568 4.942312 23 H 3.283562 3.632287 2.438872 2.663992 3.865194 6 7 8 9 10 6 H 0.000000 7 H 2.552483 0.000000 8 H 4.301758 4.902124 0.000000 9 C 3.509388 2.221299 3.470066 0.000000 10 H 4.310241 2.614437 3.881692 1.124242 0.000000 11 H 4.017435 2.524174 4.342260 1.123228 1.791714 12 C 3.894343 3.509010 2.224064 1.515393 2.150550 13 H 4.968519 4.339653 2.463123 2.181520 2.321392 14 H 4.086350 3.981107 2.721383 2.152623 3.010046 15 C 3.289355 2.627864 3.616982 2.753914 2.597294 16 C 4.607160 3.183905 4.389220 2.994922 2.263402 17 C 3.709165 3.718917 2.486631 3.139642 3.097830 18 O 5.490162 4.335192 4.006217 3.451424 2.633192 19 O 5.303489 3.409460 5.545626 3.572154 2.698607 20 C 5.085974 4.605658 2.839178 3.536291 3.103303 21 H 3.752664 4.407798 2.501053 4.007883 4.130228 22 O 6.082920 5.748230 2.972485 4.413870 3.992859 23 H 2.949079 2.577276 4.377563 3.462752 3.444655 11 12 13 14 15 11 H 0.000000 12 C 2.178264 0.000000 13 H 2.726740 1.118541 0.000000 14 H 2.318220 1.128822 1.800585 0.000000 15 C 3.787315 3.282664 3.785368 4.258332 0.000000 16 C 3.898477 3.710223 3.851396 4.777130 1.489454 17 C 4.261258 2.970125 3.324438 3.963956 1.415177 18 O 4.389698 3.669362 3.433161 4.792101 2.365615 19 O 4.228495 4.573968 4.672775 5.572223 2.504338 20 C 4.600351 3.235950 3.068049 4.325764 2.338862 21 H 5.104730 3.634208 4.059518 4.477252 2.229573 22 O 5.410766 3.786722 3.336510 4.776917 3.547219 23 H 4.381484 4.124765 4.769219 4.980005 1.090127 16 17 18 19 20 16 C 0.000000 17 C 2.328446 0.000000 18 O 1.411925 2.357546 0.000000 19 O 1.220580 3.537494 2.234135 0.000000 20 C 2.281746 1.488572 1.408207 3.406752 0.000000 21 H 3.324983 1.094316 3.321475 4.506840 2.239000 22 O 3.411012 2.502136 2.236587 4.439928 1.220655 23 H 2.242308 2.204936 3.320597 2.936872 3.315675 21 22 23 21 H 0.000000 22 O 2.924012 0.000000 23 H 2.631361 4.497695 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 -2.230721 -0.746143 -0.752156 2 6 0 -1.386681 -1.313274 0.161190 3 6 0 -1.410058 1.421680 0.057760 4 6 0 -2.281654 0.694511 -0.776771 5 1 0 -2.716665 -1.349674 -1.528134 6 1 0 -2.869520 1.158583 -1.580439 7 1 0 -1.321382 2.510505 -0.066918 8 1 0 -1.128738 -2.383870 0.130065 9 6 0 -1.004674 0.852183 1.376632 10 1 0 0.094461 1.017186 1.545741 11 1 0 -1.526733 1.413927 2.197326 12 6 0 -1.283827 -0.632768 1.492434 13 1 0 -0.540353 -1.127955 2.165613 14 1 0 -2.293714 -0.762889 1.979708 15 6 0 0.341380 0.713593 -1.021904 16 6 0 1.527037 1.094623 -0.204893 17 6 0 0.291491 -0.700702 -1.024588 18 8 0 2.140154 -0.073864 0.297360 19 8 0 2.065230 2.149451 0.090913 20 6 0 1.424858 -1.184784 -0.189730 21 1 0 -0.059496 -1.312750 -1.861087 22 8 0 1.842083 -2.284635 0.136232 23 1 0 0.059494 1.315803 -1.885768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178386 0.8463784 0.6539994 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 467.8112604618 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995454 0.076296 0.003335 -0.056905 Ang= 10.93 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) = -0.399681531815E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.041599473 0.042736429 -0.003062930 2 6 0.028933474 -0.003101057 0.013148553 3 6 -0.010120099 -0.025342771 -0.004535561 4 6 0.020369256 -0.025053659 -0.000620311 5 1 -0.003526041 0.002035836 -0.001072600 6 1 0.001322464 0.004253973 0.001527859 7 1 0.002016955 0.000730723 -0.001426634 8 1 0.000295701 -0.001368556 0.002028385 9 6 0.002280887 0.003906907 -0.003035197 10 1 -0.000133816 0.003201093 0.002267418 11 1 -0.001730392 -0.001799831 0.000736273 12 6 -0.001688415 -0.003389646 0.000085697 13 1 0.001223218 0.000678439 -0.003100780 14 1 0.001707681 -0.000938741 0.000660943 15 6 0.002882460 -0.005344087 -0.008513863 16 6 -0.000559816 0.000804373 0.001338485 17 6 0.004080394 0.003870648 -0.002445917 18 8 -0.000918180 0.000625435 -0.000215249 19 8 -0.000121739 -0.001163366 0.000341403 20 6 -0.000821907 0.000449215 0.003492730 21 1 0.000147730 -0.000522898 0.000618176 22 8 -0.000566241 0.000872139 -0.000048597 23 1 -0.003474101 0.003859401 0.001831716 ------------------------------------------------------------------- Cartesian Forces: Max 0.042736429 RMS 0.009873434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036136683 RMS 0.004480937 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 --- -0.10445 -0.00806 0.00320 0.00691 0.00843 Eigenvalues --- 0.01120 0.01283 0.01592 0.01671 0.01960 Eigenvalues --- 0.02253 0.02807 0.03059 0.03224 0.03348 Eigenvalues --- 0.03550 0.03655 0.03693 0.03732 0.03879 Eigenvalues --- 0.04081 0.04166 0.04571 0.04647 0.05695 Eigenvalues --- 0.06007 0.06585 0.07028 0.07302 0.07386 Eigenvalues --- 0.07911 0.09099 0.09849 0.11959 0.12552 Eigenvalues --- 0.13543 0.14297 0.15735 0.16742 0.26788 Eigenvalues --- 0.28407 0.29826 0.30906 0.31897 0.31966 Eigenvalues --- 0.32241 0.32349 0.32921 0.33002 0.34016 Eigenvalues --- 0.35108 0.37103 0.37698 0.38384 0.38911 Eigenvalues --- 0.39986 0.41164 0.43196 0.49229 0.55815 Eigenvalues --- 0.73858 1.28761 1.29717 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.61835 0.49042 0.22368 -0.20301 -0.18212 R18 D70 D74 A33 D75 1 -0.13844 -0.12901 0.12071 -0.10578 0.10351 RFO step: Lambda0=6.737013631D-04 Lambda=-1.91788257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.06753765 RMS(Int)= 0.00271408 Iteration 2 RMS(Cart)= 0.00329956 RMS(Int)= 0.00074055 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00074054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58295 0.03194 0.00000 0.08561 0.08541 2.66835 R2 2.72454 -0.03614 0.00000 -0.09472 -0.09490 2.62963 R3 2.07228 0.00065 0.00000 0.00296 0.00296 2.07523 R4 2.08186 0.00091 0.00000 -0.00264 -0.00264 2.07922 R5 2.83199 -0.00643 0.00000 -0.00755 -0.00769 2.82430 R6 4.05194 0.00240 0.00000 0.10115 0.10057 4.15251 R7 2.66237 -0.01413 0.00000 -0.04592 -0.04584 2.61653 R8 2.07779 0.00011 0.00000 0.00676 0.00676 2.08455 R9 2.82075 0.00078 0.00000 -0.01891 -0.01801 2.80274 R10 4.11188 -0.00022 0.00000 0.04367 0.04386 4.15574 R11 2.07598 -0.00128 0.00000 0.00383 0.00383 2.07980 R12 2.12451 0.00072 0.00000 0.00043 0.00043 2.12494 R13 2.12259 0.00032 0.00000 0.00318 0.00318 2.12578 R14 2.86368 -0.00208 0.00000 0.00603 0.00656 2.87024 R15 2.11374 0.00053 0.00000 0.00590 0.00590 2.11964 R16 2.13316 0.00003 0.00000 -0.00090 -0.00090 2.13227 R17 2.81466 -0.00091 0.00000 0.00357 0.00384 2.81850 R18 2.67430 -0.00557 0.00000 -0.01196 -0.01153 2.66276 R19 2.06004 0.00294 0.00000 0.00691 0.00691 2.06696 R20 2.66815 -0.00064 0.00000 -0.00036 -0.00105 2.66710 R21 2.30656 -0.00115 0.00000 -0.00057 -0.00057 2.30599 R22 2.81299 -0.00127 0.00000 -0.00519 -0.00496 2.80803 R23 2.06796 -0.00002 0.00000 -0.00263 -0.00263 2.06533 R24 2.66113 0.00024 0.00000 0.00284 0.00214 2.66327 R25 2.30670 -0.00101 0.00000 -0.00030 -0.00030 2.30640 A1 2.03513 -0.00121 0.00000 0.00560 0.00513 2.04026 A2 2.11546 0.00476 0.00000 0.07390 0.07430 2.18976 A3 2.12023 -0.00362 0.00000 -0.07873 -0.07864 2.04159 A4 2.12813 0.00476 0.00000 0.01539 0.01542 2.14355 A5 2.03483 -0.00295 0.00000 0.00403 0.00270 2.03752 A6 1.56602 -0.00263 0.00000 -0.01298 -0.01255 1.55347 A7 2.03790 -0.00163 0.00000 -0.00855 -0.00759 2.03031 A8 1.64963 0.00000 0.00000 0.02252 0.02233 1.67196 A9 1.88368 0.00296 0.00000 -0.03371 -0.03427 1.84942 A10 2.08730 -0.00208 0.00000 -0.01368 -0.01332 2.07398 A11 2.08802 0.00493 0.00000 0.04276 0.04189 2.12991 A12 1.60689 0.00282 0.00000 0.02967 0.02953 1.63643 A13 2.04441 -0.00309 0.00000 -0.02561 -0.02523 2.01917 A14 1.77325 -0.00242 0.00000 -0.04929 -0.04956 1.72369 A15 1.66660 0.00063 0.00000 0.01371 0.01224 1.67884 A16 2.07576 0.00551 0.00000 0.00471 0.00446 2.08022 A17 2.04149 0.00189 0.00000 0.09992 0.10028 2.14177 A18 2.14881 -0.00723 0.00000 -0.09960 -0.09997 2.04883 A19 1.92029 0.00033 0.00000 0.01035 0.01119 1.93148 A20 1.90556 0.00058 0.00000 -0.00496 -0.00537 1.90019 A21 1.97290 -0.00196 0.00000 -0.02220 -0.02330 1.94960 A22 1.84533 -0.00063 0.00000 -0.00014 -0.00024 1.84509 A23 1.88854 0.00266 0.00000 0.02608 0.02622 1.91476 A24 1.92689 -0.00088 0.00000 -0.00732 -0.00707 1.91982 A25 1.97113 -0.00382 0.00000 0.02221 0.02025 1.99139 A26 1.95974 0.00027 0.00000 -0.01792 -0.01762 1.94212 A27 1.84389 0.00115 0.00000 0.00559 0.00614 1.85003 A28 1.93624 0.00259 0.00000 -0.01381 -0.01250 1.92374 A29 1.88677 0.00019 0.00000 0.01018 0.00979 1.89656 A30 1.85858 -0.00027 0.00000 -0.00561 -0.00583 1.85275 A31 1.86014 0.00066 0.00000 -0.03137 -0.03241 1.82772 A32 1.87317 -0.00276 0.00000 -0.02175 -0.02156 1.85161 A33 1.57609 -0.00057 0.00000 -0.04178 -0.04009 1.53600 A34 1.85955 0.00061 0.00000 0.00104 0.00037 1.85992 A35 2.09347 -0.00068 0.00000 -0.00043 -0.00389 2.08958 A36 2.14297 0.00177 0.00000 0.06129 0.06002 2.20298 A37 1.90613 -0.00057 0.00000 -0.00286 -0.00240 1.90373 A38 2.35324 0.00040 0.00000 0.00125 0.00083 2.35407 A39 2.02363 0.00019 0.00000 0.00213 0.00171 2.02535 A40 1.88815 -0.00091 0.00000 -0.00419 -0.00530 1.88285 A41 1.76485 -0.00133 0.00000 -0.05110 -0.05045 1.71440 A42 1.58271 0.00126 0.00000 -0.02491 -0.02428 1.55844 A43 1.87244 0.00142 0.00000 0.00500 0.00424 1.87668 A44 2.17938 -0.00201 0.00000 0.00789 0.00725 2.18663 A45 2.08407 0.00106 0.00000 0.03280 0.03091 2.11498 A46 1.88521 -0.00028 0.00000 0.00026 -0.00023 1.88498 A47 1.90095 -0.00115 0.00000 -0.00257 -0.00205 1.89889 A48 2.35044 0.00084 0.00000 0.00246 0.00220 2.35264 A49 2.03178 0.00030 0.00000 0.00014 -0.00013 2.03165 D1 -2.93049 0.00075 0.00000 -0.00396 -0.00360 -2.93409 D2 0.64990 0.00079 0.00000 -0.02908 -0.02922 0.62068 D3 -1.26975 -0.00064 0.00000 0.01527 0.01569 -1.25406 D4 0.04516 -0.00006 0.00000 -0.00678 -0.00613 0.03902 D5 -2.65763 -0.00002 0.00000 -0.03190 -0.03176 -2.68939 D6 1.70590 -0.00145 0.00000 0.01244 0.01315 1.71905 D7 0.07498 -0.00051 0.00000 -0.02518 -0.02562 0.04936 D8 3.02502 -0.00036 0.00000 -0.00858 -0.00687 3.01815 D9 -2.90018 -0.00055 0.00000 -0.03797 -0.03820 -2.93838 D10 0.04986 -0.00040 0.00000 -0.02137 -0.01945 0.03041 D11 -0.89005 0.00381 0.00000 0.10341 0.10412 -0.78592 D12 -3.09537 0.00319 0.00000 0.11880 0.11927 -2.97609 D13 1.16884 0.00270 0.00000 0.13130 0.13152 1.30036 D14 2.66724 0.00218 0.00000 0.07364 0.07445 2.74168 D15 0.46191 0.00156 0.00000 0.08904 0.08960 0.55151 D16 -1.55706 0.00106 0.00000 0.10154 0.10184 -1.45522 D17 0.83770 0.00114 0.00000 0.07079 0.07145 0.90914 D18 -1.36763 0.00052 0.00000 0.08618 0.08660 -1.28103 D19 2.89658 0.00002 0.00000 0.09868 0.09885 2.99543 D20 1.14763 -0.00633 0.00000 0.01911 0.01955 1.16718 D21 3.11173 -0.00565 0.00000 0.00086 0.00134 3.11306 D22 -1.07382 -0.00444 0.00000 0.02217 0.02294 -1.05089 D23 -3.00592 -0.00178 0.00000 0.03439 0.03478 -2.97114 D24 -1.04182 -0.00110 0.00000 0.01613 0.01657 -1.02525 D25 1.05581 0.00011 0.00000 0.03744 0.03817 1.09398 D26 -0.91116 -0.00273 0.00000 0.02516 0.02602 -0.88514 D27 1.05294 -0.00205 0.00000 0.00690 0.00781 1.06075 D28 -3.13261 -0.00084 0.00000 0.02821 0.02941 -3.10320 D29 2.96876 0.00068 0.00000 -0.01393 -0.01406 2.95471 D30 0.03118 -0.00065 0.00000 -0.05560 -0.05440 -0.02322 D31 -0.55851 -0.00071 0.00000 -0.00946 -0.00977 -0.56828 D32 2.78709 -0.00204 0.00000 -0.05113 -0.05011 2.73697 D33 1.14333 0.00220 0.00000 0.02832 0.02860 1.17192 D34 -1.79426 0.00087 0.00000 -0.01335 -0.01174 -1.80601 D35 2.39670 0.00306 0.00000 0.10150 0.10197 2.49868 D36 -1.86867 0.00282 0.00000 0.10430 0.10486 -1.76380 D37 0.28333 0.00075 0.00000 0.07576 0.07643 0.35977 D38 -1.12129 0.00187 0.00000 0.10797 0.10812 -1.01317 D39 0.89652 0.00163 0.00000 0.11077 0.11102 1.00754 D40 3.04852 -0.00044 0.00000 0.08224 0.08259 3.13111 D41 0.72938 -0.00132 0.00000 0.05262 0.05230 0.78168 D42 2.74720 -0.00157 0.00000 0.05542 0.05519 2.80238 D43 -1.38399 -0.00364 0.00000 0.02689 0.02676 -1.35723 D44 -2.94377 -0.00223 0.00000 0.05330 0.05280 -2.89098 D45 -0.95699 -0.00250 0.00000 0.02959 0.02941 -0.92758 D46 1.21891 -0.00143 0.00000 0.07439 0.07448 1.29340 D47 1.23124 -0.00042 0.00000 0.06781 0.06762 1.29886 D48 -3.06516 -0.00068 0.00000 0.04411 0.04423 -3.02093 D49 -0.88926 0.00038 0.00000 0.08890 0.08931 -0.79995 D50 -0.84876 0.00317 0.00000 0.10170 0.10118 -0.74757 D51 1.13803 0.00291 0.00000 0.07799 0.07779 1.21582 D52 -2.96925 0.00398 0.00000 0.12279 0.12287 -2.84638 D53 0.39325 0.00015 0.00000 -0.10383 -0.10331 0.28994 D54 2.61105 -0.00041 0.00000 -0.12156 -0.12128 2.48977 D55 -1.64037 0.00081 0.00000 -0.12999 -0.12954 -1.76991 D56 -1.73801 -0.00087 0.00000 -0.12090 -0.12049 -1.85850 D57 0.47979 -0.00144 0.00000 -0.13862 -0.13846 0.34133 D58 2.51156 -0.00021 0.00000 -0.14705 -0.14672 2.36484 D59 2.53341 -0.00115 0.00000 -0.13156 -0.13127 2.40214 D60 -1.53197 -0.00171 0.00000 -0.14928 -0.14924 -1.68121 D61 0.49979 -0.00049 0.00000 -0.15771 -0.15750 0.34229 D62 1.96600 -0.00172 0.00000 -0.00541 -0.00532 1.96068 D63 -1.19776 -0.00088 0.00000 0.02632 0.02603 -1.17173 D64 -0.03005 0.00084 0.00000 0.03338 0.03327 0.00322 D65 3.08938 0.00168 0.00000 0.06511 0.06462 -3.12919 D66 -2.56755 -0.00227 0.00000 -0.07676 -0.07535 -2.64290 D67 0.55187 -0.00143 0.00000 -0.04503 -0.04400 0.50787 D68 -0.07617 -0.00147 0.00000 -0.05344 -0.05239 -0.12856 D69 -1.96717 -0.00020 0.00000 0.00438 0.00524 -1.96193 D70 1.74128 -0.00157 0.00000 -0.08569 -0.08504 1.65624 D71 1.91101 -0.00170 0.00000 -0.09893 -0.09866 1.81235 D72 0.02000 -0.00043 0.00000 -0.04111 -0.04102 -0.02102 D73 -2.55473 -0.00180 0.00000 -0.13119 -0.13131 -2.68604 D74 -1.85598 0.00045 0.00000 -0.01237 -0.01055 -1.86652 D75 2.53620 0.00172 0.00000 0.04545 0.04709 2.58329 D76 -0.03853 0.00035 0.00000 -0.04463 -0.04320 -0.08173 D77 0.02780 -0.00092 0.00000 -0.01082 -0.01083 0.01697 D78 -3.09631 -0.00159 0.00000 -0.03585 -0.03555 -3.13186 D79 -1.97976 0.00097 0.00000 0.06069 0.06118 -1.91858 D80 1.16861 0.00090 0.00000 0.05412 0.05409 1.22270 D81 -0.00376 -0.00010 0.00000 0.03619 0.03603 0.03227 D82 -3.13857 -0.00017 0.00000 0.02962 0.02894 -3.10963 D83 2.60758 -0.00001 0.00000 0.11153 0.11325 2.72084 D84 -0.52722 -0.00008 0.00000 0.10496 0.10616 -0.42106 D85 -0.01516 0.00062 0.00000 -0.01508 -0.01486 -0.03001 D86 3.12105 0.00069 0.00000 -0.00985 -0.00923 3.11182 Item Value Threshold Converged? Maximum Force 0.036137 0.000450 NO RMS Force 0.004481 0.000300 NO Maximum Displacement 0.323635 0.001800 NO RMS Displacement 0.067691 0.001200 NO Predicted change in Energy=-1.408820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360491 0.525113 -0.252607 2 6 0 -2.005785 0.395292 0.123892 3 6 0 -3.096430 2.872548 0.138020 4 6 0 -3.906543 1.804259 -0.207826 5 1 0 -3.971216 -0.261274 -0.715831 6 1 0 -4.913911 2.034566 -0.586582 7 1 0 -3.480230 3.897542 0.000519 8 1 0 -1.422957 -0.521049 -0.052837 9 6 0 -1.972208 2.729916 1.094839 10 1 0 -1.101371 3.368837 0.782020 11 1 0 -2.295296 3.124855 2.097368 12 6 0 -1.525818 1.284020 1.225476 13 1 0 -0.410752 1.230857 1.334708 14 1 0 -1.955235 0.858182 2.178069 15 6 0 -1.876124 2.724410 -1.685451 16 6 0 -0.674049 3.561977 -1.406119 17 6 0 -1.429644 1.389462 -1.749158 18 8 0 0.459122 2.725839 -1.312559 19 8 0 -0.474913 4.754619 -1.241714 20 6 0 0.041601 1.399270 -1.540889 21 1 0 -1.916520 0.586967 -2.309014 22 8 0 0.913863 0.545705 -1.527001 23 1 0 -2.718165 3.151361 -2.237762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412031 0.000000 3 C 2.394320 2.706751 0.000000 4 C 1.391543 2.389163 1.384606 0.000000 5 H 1.098166 2.235875 3.363801 2.128069 0.000000 6 H 2.191597 3.413090 2.128496 1.100585 2.485208 7 H 3.384035 3.801968 1.103097 2.146389 4.248527 8 H 2.210972 1.100274 3.788593 3.405770 2.645878 9 C 2.933274 2.528701 1.483146 2.509069 4.027627 10 H 3.776353 3.176959 2.154368 3.361055 4.863875 11 H 3.662742 3.380671 2.131788 3.107090 4.710485 12 C 2.475216 1.494554 2.484513 2.827164 3.483760 13 H 3.423244 2.169879 3.367504 3.863775 4.371278 14 H 2.827342 2.106291 3.085741 3.224152 3.700273 15 C 3.015509 2.952173 2.199122 2.674445 3.774108 16 C 4.215460 3.760631 2.954253 3.869689 5.095592 17 C 2.591319 2.197414 2.922184 2.946657 3.201919 18 O 4.533888 3.683831 3.842871 4.596605 5.376508 19 O 5.214749 4.817902 3.509731 4.642158 6.136764 20 C 3.741397 2.823341 3.851821 4.186754 4.420501 21 H 2.513501 2.442078 3.550218 3.139583 2.734872 22 O 4.460337 3.357442 4.926352 5.153687 5.017291 23 H 3.354192 3.698758 2.421810 2.710640 3.941128 6 7 8 9 10 6 H 0.000000 7 H 2.422976 0.000000 8 H 4.359221 4.874337 0.000000 9 C 3.458945 2.198867 3.491076 0.000000 10 H 4.264834 2.559148 3.991443 1.124470 0.000000 11 H 3.905056 2.529406 4.321686 1.124912 1.793077 12 C 3.914850 3.485792 2.214258 1.518863 2.173309 13 H 4.961425 4.279365 2.453368 2.177811 2.313737 14 H 4.216745 4.037951 2.676292 2.162652 2.996903 15 C 3.303263 2.606125 3.661119 2.781955 2.665322 16 C 4.580508 3.156879 4.366158 2.938084 2.237825 17 C 3.729324 3.681948 2.554916 3.190534 3.229946 18 O 5.465747 4.314575 3.958712 3.421542 2.689954 19 O 5.247150 3.362982 5.490436 3.435228 2.531469 20 C 5.086393 4.584822 2.836697 3.573948 3.252920 21 H 3.747888 4.328861 2.561569 4.022629 4.237660 22 O 6.088024 5.733775 2.961731 4.469253 4.166872 23 H 2.965624 2.479401 4.465205 3.440973 3.432259 11 12 13 14 15 11 H 0.000000 12 C 2.177376 0.000000 13 H 2.778558 1.121664 0.000000 14 H 2.293460 1.128348 1.798769 0.000000 15 C 3.826981 3.266640 3.674150 4.291370 0.000000 16 C 3.885092 3.583279 3.607711 4.668870 1.491485 17 C 4.307749 2.978055 3.251695 3.997701 1.409074 18 O 4.401550 3.529937 3.162227 4.636998 2.364831 19 O 4.137559 4.385941 4.365657 5.391520 2.506400 20 C 4.655711 3.181644 2.915826 4.255675 2.335501 21 H 5.099074 3.623694 3.994827 4.495439 2.226910 22 O 5.485140 3.751437 3.226982 4.696478 3.543429 23 H 4.355786 4.111286 4.666373 5.033914 1.093785 16 17 18 19 20 16 C 0.000000 17 C 2.325601 0.000000 18 O 1.411367 2.354562 0.000000 19 O 1.220278 3.534585 2.234589 0.000000 20 C 2.282021 1.485945 1.409342 3.408029 0.000000 21 H 3.348080 1.092925 3.348339 4.537255 2.254793 22 O 3.410861 2.500660 2.237355 4.441288 1.220494 23 H 2.244692 2.236808 3.336498 2.931676 3.342419 21 22 23 21 H 0.000000 22 O 2.936718 0.000000 23 H 2.687718 4.526174 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 -2.236739 -0.842756 -0.668850 2 6 0 -1.313857 -1.355473 0.268829 3 6 0 -1.475560 1.331404 -0.015853 4 6 0 -2.322946 0.542066 -0.774810 5 1 0 -2.777782 -1.434399 -1.419315 6 1 0 -2.923437 1.043136 -1.549167 7 1 0 -1.420896 2.412060 -0.230368 8 1 0 -1.026023 -2.416878 0.303110 9 6 0 -1.013063 0.919203 1.331704 10 1 0 0.053062 1.235054 1.499182 11 1 0 -1.618064 1.465475 2.106937 12 6 0 -1.140911 -0.580549 1.535034 13 1 0 -0.273716 -0.966075 2.132924 14 1 0 -2.063131 -0.783924 2.152544 15 6 0 0.328573 0.684238 -1.094008 16 6 0 1.463623 1.129324 -0.234888 17 6 0 0.322997 -0.724268 -1.054392 18 8 0 2.113717 -0.005785 0.295076 19 8 0 1.920191 2.211495 0.096068 20 6 0 1.462501 -1.152462 -0.202210 21 1 0 -0.075440 -1.376244 -1.835840 22 8 0 1.925133 -2.229598 0.137432 23 1 0 0.005378 1.308539 -1.931958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157348 0.8560943 0.6622212 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 468.5587639629 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 0.016248 -0.007756 -0.019222 Ang= 3.02 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) = -0.447088294524E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.016945356 -0.006042878 0.004737932 2 6 -0.022388282 0.001794590 -0.002696849 3 6 0.000220265 0.011892047 0.002665690 4 6 -0.005722643 0.009988306 0.000762719 5 1 0.006515826 -0.005368618 0.000482323 6 1 -0.001161400 -0.005319573 -0.001480474 7 1 0.001724409 0.001267867 -0.000729467 8 1 -0.002583459 -0.000530383 -0.000337426 9 6 0.002482207 -0.003365529 -0.000120137 10 1 -0.000640565 0.001149718 0.002901259 11 1 -0.000885197 -0.001432170 0.000160386 12 6 0.002984279 -0.004082006 0.000350913 13 1 0.000276529 0.000324831 -0.002639229 14 1 0.000629631 -0.000232996 0.000089477 15 6 0.003806255 -0.003698735 -0.005968264 16 6 -0.001014049 -0.001600716 0.000464386 17 6 -0.001341588 0.004460849 -0.002414209 18 8 -0.000199313 0.000523989 -0.000936457 19 8 0.000361818 0.000204863 -0.001068710 20 6 -0.000828914 0.000738644 0.003564220 21 1 0.001476974 -0.000589429 0.000042482 22 8 -0.000281086 0.000636917 0.000034297 23 1 -0.000377052 -0.000719587 0.002135139 ------------------------------------------------------------------- Cartesian Forces: Max 0.022388282 RMS 0.004566184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021273570 RMS 0.002581816 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 --- -0.10637 -0.00828 0.00321 0.00698 0.00841 Eigenvalues --- 0.01139 0.01285 0.01588 0.01695 0.01969 Eigenvalues --- 0.02256 0.02834 0.03066 0.03228 0.03391 Eigenvalues --- 0.03545 0.03661 0.03693 0.03725 0.03881 Eigenvalues --- 0.04106 0.04182 0.04617 0.04670 0.05726 Eigenvalues --- 0.06484 0.07024 0.07158 0.07295 0.07629 Eigenvalues --- 0.08148 0.09109 0.09957 0.11939 0.12641 Eigenvalues --- 0.13591 0.14535 0.15816 0.16753 0.26922 Eigenvalues --- 0.28648 0.30039 0.31586 0.31900 0.31986 Eigenvalues --- 0.32242 0.32363 0.33002 0.33292 0.34029 Eigenvalues --- 0.35137 0.37174 0.37843 0.38630 0.39070 Eigenvalues --- 0.40219 0.41173 0.44711 0.49360 0.55797 Eigenvalues --- 0.73896 1.28762 1.29717 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.62319 0.48890 0.21824 -0.20377 -0.17842 D70 R18 D73 D74 D83 1 -0.13793 -0.13662 -0.11858 0.11851 0.11252 RFO step: Lambda0=4.847229464D-04 Lambda=-1.36909596D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.06345812 RMS(Int)= 0.00274292 Iteration 2 RMS(Cart)= 0.00311691 RMS(Int)= 0.00063080 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00063076 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66835 -0.02127 0.00000 -0.04959 -0.04973 2.61862 R2 2.62963 0.01066 0.00000 0.01319 0.01284 2.64247 R3 2.07523 0.00002 0.00000 0.00507 0.00507 2.08030 R4 2.07922 -0.00087 0.00000 0.00309 0.00309 2.08231 R5 2.82430 -0.00173 0.00000 -0.01676 -0.01661 2.80769 R6 4.15251 0.00205 0.00000 -0.03254 -0.03249 4.12002 R7 2.61653 0.00694 0.00000 0.04649 0.04632 2.66284 R8 2.08455 0.00067 0.00000 0.00007 0.00007 2.08462 R9 2.80274 0.00348 0.00000 0.01789 0.01749 2.82023 R10 4.15574 0.00305 0.00000 -0.04159 -0.04124 4.11450 R11 2.07980 0.00046 0.00000 -0.00213 -0.00213 2.07768 R12 2.12494 -0.00065 0.00000 -0.00116 -0.00116 2.12378 R13 2.12578 -0.00011 0.00000 0.00114 0.00114 2.12692 R14 2.87024 0.00168 0.00000 0.00815 0.00778 2.87802 R15 2.11964 0.00000 0.00000 0.00188 0.00188 2.12152 R16 2.13227 -0.00008 0.00000 -0.00145 -0.00145 2.13082 R17 2.81850 -0.00127 0.00000 -0.00171 -0.00139 2.81711 R18 2.66276 -0.00255 0.00000 -0.00203 -0.00108 2.66168 R19 2.06696 -0.00107 0.00000 0.00372 0.00372 2.07067 R20 2.66710 -0.00154 0.00000 -0.00398 -0.00405 2.66305 R21 2.30599 0.00012 0.00000 0.00077 0.00077 2.30676 R22 2.80803 -0.00009 0.00000 0.00002 -0.00016 2.80787 R23 2.06533 -0.00025 0.00000 -0.00079 -0.00079 2.06454 R24 2.66327 -0.00086 0.00000 -0.00243 -0.00279 2.66048 R25 2.30640 -0.00065 0.00000 -0.00018 -0.00018 2.30622 A1 2.04026 0.00366 0.00000 0.01621 0.01571 2.05597 A2 2.18976 -0.01037 0.00000 -0.14548 -0.14494 2.04481 A3 2.04159 0.00667 0.00000 0.12656 0.12651 2.16810 A4 2.14355 -0.00258 0.00000 -0.02767 -0.02765 2.11590 A5 2.03752 0.00300 0.00000 0.04179 0.04119 2.07871 A6 1.55347 0.00047 0.00000 -0.00597 -0.00499 1.54848 A7 2.03031 -0.00065 0.00000 -0.01180 -0.01120 2.01911 A8 1.67196 0.00034 0.00000 0.02486 0.02519 1.69715 A9 1.84942 -0.00049 0.00000 -0.02805 -0.02854 1.82088 A10 2.07398 0.00237 0.00000 0.02653 0.02615 2.10013 A11 2.12991 -0.00359 0.00000 -0.03278 -0.03307 2.09684 A12 1.63643 -0.00179 0.00000 -0.00368 -0.00281 1.63361 A13 2.01917 0.00152 0.00000 -0.00092 -0.00030 2.01887 A14 1.72369 0.00033 0.00000 -0.01757 -0.01720 1.70649 A15 1.67884 0.00060 0.00000 0.03959 0.03875 1.71758 A16 2.08022 -0.00375 0.00000 -0.01656 -0.01707 2.06315 A17 2.14177 -0.00377 0.00000 -0.09063 -0.09012 2.05165 A18 2.04883 0.00744 0.00000 0.10586 0.10587 2.15470 A19 1.93148 -0.00012 0.00000 -0.01193 -0.01147 1.92001 A20 1.90019 0.00073 0.00000 -0.01196 -0.01080 1.88939 A21 1.94960 -0.00011 0.00000 0.02815 0.02507 1.97467 A22 1.84509 -0.00042 0.00000 0.00120 0.00067 1.84577 A23 1.91476 0.00015 0.00000 0.01126 0.01179 1.92655 A24 1.91982 -0.00024 0.00000 -0.01878 -0.01733 1.90249 A25 1.99139 0.00098 0.00000 -0.00678 -0.00960 1.98178 A26 1.94212 -0.00030 0.00000 -0.00554 -0.00447 1.93765 A27 1.85003 -0.00111 0.00000 0.00121 0.00186 1.85189 A28 1.92374 -0.00060 0.00000 0.00076 0.00127 1.92501 A29 1.89656 0.00037 0.00000 0.00470 0.00579 1.90235 A30 1.85275 0.00066 0.00000 0.00704 0.00661 1.85936 A31 1.82772 -0.00076 0.00000 -0.04553 -0.04602 1.78171 A32 1.85161 -0.00009 0.00000 -0.02232 -0.02262 1.82899 A33 1.53600 0.00032 0.00000 0.00791 0.00796 1.54396 A34 1.85992 0.00060 0.00000 -0.00040 -0.00152 1.85840 A35 2.08958 -0.00035 0.00000 -0.02527 -0.02645 2.06313 A36 2.20298 -0.00005 0.00000 0.05596 0.05634 2.25933 A37 1.90373 0.00048 0.00000 0.00298 0.00361 1.90734 A38 2.35407 -0.00003 0.00000 -0.00148 -0.00181 2.35226 A39 2.02535 -0.00044 0.00000 -0.00157 -0.00189 2.02346 A40 1.88285 0.00145 0.00000 0.03146 0.03090 1.91375 A41 1.71440 -0.00052 0.00000 -0.05759 -0.05764 1.65676 A42 1.55844 -0.00121 0.00000 0.00777 0.00791 1.56634 A43 1.87668 -0.00076 0.00000 -0.00253 -0.00193 1.87475 A44 2.18663 0.00083 0.00000 0.00095 0.00065 2.18728 A45 2.11498 0.00012 0.00000 0.00873 0.00845 2.12343 A46 1.88498 -0.00092 0.00000 -0.00317 -0.00318 1.88179 A47 1.89889 0.00063 0.00000 0.00308 0.00295 1.90184 A48 2.35264 -0.00001 0.00000 0.00047 0.00051 2.35314 A49 2.03165 -0.00062 0.00000 -0.00355 -0.00352 2.02814 D1 -2.93409 -0.00011 0.00000 0.00163 0.00084 -2.93325 D2 0.62068 0.00057 0.00000 -0.00301 -0.00373 0.61695 D3 -1.25406 0.00045 0.00000 0.02591 0.02589 -1.22816 D4 0.03902 0.00039 0.00000 -0.00447 -0.00381 0.03521 D5 -2.68939 0.00107 0.00000 -0.00911 -0.00839 -2.69778 D6 1.71905 0.00096 0.00000 0.01981 0.02124 1.74030 D7 0.04936 0.00028 0.00000 -0.01628 -0.01631 0.03305 D8 3.01815 0.00044 0.00000 -0.01494 -0.01421 3.00394 D9 -2.93838 0.00150 0.00000 0.01534 0.01629 -2.92209 D10 0.03041 0.00166 0.00000 0.01668 0.01839 0.04879 D11 -0.78592 -0.00099 0.00000 0.09169 0.09141 -0.69451 D12 -2.97609 -0.00071 0.00000 0.10063 0.10088 -2.87522 D13 1.30036 -0.00071 0.00000 0.09439 0.09424 1.39460 D14 2.74168 0.00018 0.00000 0.09226 0.09196 2.83364 D15 0.55151 0.00046 0.00000 0.10121 0.10142 0.65293 D16 -1.45522 0.00046 0.00000 0.09496 0.09479 -1.36043 D17 0.90914 0.00034 0.00000 0.08411 0.08322 0.99237 D18 -1.28103 0.00062 0.00000 0.09306 0.09269 -1.18834 D19 2.99543 0.00062 0.00000 0.08681 0.08605 3.08148 D20 1.16718 0.00213 0.00000 0.00711 0.00752 1.17470 D21 3.11306 0.00150 0.00000 -0.01001 -0.01026 3.10280 D22 -1.05089 0.00139 0.00000 -0.00416 -0.00423 -1.05512 D23 -2.97114 -0.00040 0.00000 -0.02026 -0.01974 -2.99088 D24 -1.02525 -0.00103 0.00000 -0.03738 -0.03752 -1.06277 D25 1.09398 -0.00114 0.00000 -0.03154 -0.03149 1.06249 D26 -0.88514 -0.00110 0.00000 -0.03118 -0.03040 -0.91554 D27 1.06075 -0.00173 0.00000 -0.04830 -0.04818 1.01257 D28 -3.10320 -0.00184 0.00000 -0.04245 -0.04215 3.13783 D29 2.95471 -0.00034 0.00000 0.00493 0.00531 2.96001 D30 -0.02322 0.00054 0.00000 0.02234 0.02316 -0.00006 D31 -0.56828 0.00093 0.00000 -0.01669 -0.01584 -0.58412 D32 2.73697 0.00181 0.00000 0.00072 0.00202 2.73899 D33 1.17192 -0.00013 0.00000 0.02245 0.02222 1.19414 D34 -1.80601 0.00075 0.00000 0.03986 0.04008 -1.76593 D35 2.49868 -0.00040 0.00000 0.12359 0.12283 2.62151 D36 -1.76380 -0.00055 0.00000 0.11135 0.11119 -1.65261 D37 0.35977 -0.00044 0.00000 0.09787 0.09809 0.45786 D38 -1.01317 0.00105 0.00000 0.10851 0.10849 -0.90468 D39 1.00754 0.00089 0.00000 0.09627 0.09685 1.10439 D40 3.13111 0.00101 0.00000 0.08279 0.08376 -3.06832 D41 0.78168 0.00207 0.00000 0.10893 0.10913 0.89080 D42 2.80238 0.00192 0.00000 0.09669 0.09749 2.89987 D43 -1.35723 0.00204 0.00000 0.08322 0.08439 -1.27284 D44 -2.89098 0.00138 0.00000 0.02909 0.02845 -2.86253 D45 -0.92758 0.00170 0.00000 0.00046 0.00045 -0.92714 D46 1.29340 0.00174 0.00000 0.05826 0.05829 1.35168 D47 1.29886 -0.00072 0.00000 0.00558 0.00503 1.30390 D48 -3.02093 -0.00040 0.00000 -0.02305 -0.02297 -3.04390 D49 -0.79995 -0.00036 0.00000 0.03476 0.03487 -0.76508 D50 -0.74757 -0.00250 0.00000 0.00099 0.00021 -0.74736 D51 1.21582 -0.00217 0.00000 -0.02763 -0.02779 1.18803 D52 -2.84638 -0.00214 0.00000 0.03017 0.03005 -2.81634 D53 0.28994 -0.00154 0.00000 -0.13763 -0.13795 0.15199 D54 2.48977 -0.00168 0.00000 -0.14975 -0.15031 2.33947 D55 -1.76991 -0.00101 0.00000 -0.13818 -0.13827 -1.90817 D56 -1.85850 -0.00142 0.00000 -0.14973 -0.14957 -2.00807 D57 0.34133 -0.00156 0.00000 -0.16184 -0.16193 0.17940 D58 2.36484 -0.00089 0.00000 -0.15027 -0.14989 2.21495 D59 2.40214 -0.00086 0.00000 -0.14689 -0.14711 2.25503 D60 -1.68121 -0.00099 0.00000 -0.15901 -0.15947 -1.84068 D61 0.34229 -0.00032 0.00000 -0.14744 -0.14743 0.19486 D62 1.96068 -0.00055 0.00000 -0.03628 -0.03613 1.92455 D63 -1.17173 -0.00063 0.00000 -0.02693 -0.02714 -1.19887 D64 0.00322 -0.00037 0.00000 0.00835 0.00825 0.01147 D65 -3.12919 -0.00045 0.00000 0.01771 0.01724 -3.11195 D66 -2.64290 -0.00074 0.00000 -0.06253 -0.06114 -2.70404 D67 0.50787 -0.00082 0.00000 -0.05317 -0.05215 0.45572 D68 -0.12856 0.00103 0.00000 0.00133 0.00116 -0.12740 D69 -1.96193 0.00134 0.00000 0.05441 0.05466 -1.90727 D70 1.65624 0.00099 0.00000 0.03701 0.03697 1.69321 D71 1.81235 0.00039 0.00000 -0.05975 -0.06015 1.75220 D72 -0.02102 0.00070 0.00000 -0.00667 -0.00664 -0.02766 D73 -2.68604 0.00036 0.00000 -0.02407 -0.02433 -2.71037 D74 -1.86652 0.00070 0.00000 -0.01464 -0.01405 -1.88058 D75 2.58329 0.00101 0.00000 0.03845 0.03945 2.62275 D76 -0.08173 0.00066 0.00000 0.02104 0.02176 -0.05997 D77 0.01697 -0.00013 0.00000 -0.00653 -0.00637 0.01060 D78 -3.13186 -0.00006 0.00000 -0.01391 -0.01348 3.13785 D79 -1.91858 -0.00195 0.00000 -0.00754 -0.00748 -1.92606 D80 1.22270 -0.00100 0.00000 0.00601 0.00588 1.22859 D81 0.03227 -0.00080 0.00000 0.00299 0.00309 0.03535 D82 -3.10963 0.00015 0.00000 0.01654 0.01645 -3.09318 D83 2.72084 -0.00022 0.00000 0.01716 0.01758 2.73842 D84 -0.42106 0.00072 0.00000 0.03071 0.03094 -0.39012 D85 -0.03001 0.00056 0.00000 0.00231 0.00216 -0.02786 D86 3.11182 -0.00019 0.00000 -0.00842 -0.00841 3.10342 Item Value Threshold Converged? Maximum Force 0.021274 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.306948 0.001800 NO RMS Displacement 0.063525 0.001200 NO Predicted change in Energy=-9.002536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361316 0.548143 -0.240889 2 6 0 -2.030063 0.413277 0.119367 3 6 0 -3.073793 2.915284 0.102294 4 6 0 -3.912386 1.833281 -0.231829 5 1 0 -3.857206 -0.335125 -0.671935 6 1 0 -4.924590 1.955483 -0.643315 7 1 0 -3.418518 3.952965 -0.043620 8 1 0 -1.484609 -0.528833 -0.051269 9 6 0 -1.974639 2.732705 1.095164 10 1 0 -1.125067 3.430133 0.860910 11 1 0 -2.357246 3.045933 2.106247 12 6 0 -1.474688 1.296463 1.177212 13 1 0 -0.352265 1.273974 1.172278 14 1 0 -1.800260 0.850077 2.160159 15 6 0 -1.891570 2.738999 -1.717573 16 6 0 -0.683877 3.547084 -1.384694 17 6 0 -1.476154 1.393486 -1.747647 18 8 0 0.424172 2.688917 -1.237401 19 8 0 -0.466743 4.734883 -1.205631 20 6 0 -0.015805 1.372711 -1.474266 21 1 0 -1.966256 0.593450 -2.307398 22 8 0 0.838171 0.502195 -1.426255 23 1 0 -2.708363 3.227791 -2.260349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385716 0.000000 3 C 2.409108 2.711033 0.000000 4 C 1.398336 2.383882 1.409115 0.000000 5 H 1.100849 2.127138 3.431956 2.213306 0.000000 6 H 2.141583 3.367250 2.214181 1.099459 2.527254 7 H 3.411012 3.805754 1.103136 2.184579 4.356023 8 H 2.172064 1.101911 3.796186 3.392093 2.460075 9 C 2.912082 2.516942 1.492403 2.514904 4.009773 10 H 3.810596 3.235788 2.153625 3.393106 4.898098 11 H 3.571577 3.314456 2.132214 3.058690 4.625984 12 C 2.475956 1.485764 2.516578 2.866347 3.428967 13 H 3.402684 2.159728 3.353427 3.867661 4.274919 14 H 2.879773 2.099628 3.181474 3.339069 3.695469 15 C 3.023342 2.966903 2.177302 2.666731 3.795697 16 C 4.179787 3.727622 2.884788 3.832687 5.064543 17 C 2.557100 2.180222 2.879340 2.902818 3.132836 18 O 4.461599 3.611457 3.752570 4.533103 5.272075 19 O 5.180547 4.782872 3.437778 4.608691 6.122503 20 C 3.659723 2.741790 3.770459 4.115716 4.279813 21 H 2.493733 2.434280 3.524793 3.103641 2.666961 22 O 4.363817 3.259390 4.843854 5.076046 4.828734 23 H 3.418345 3.747616 2.411075 2.740296 4.066604 6 7 8 9 10 6 H 0.000000 7 H 2.572512 0.000000 8 H 4.284369 4.881248 0.000000 9 C 3.511210 2.206955 3.491714 0.000000 10 H 4.344383 2.520208 4.078573 1.123857 0.000000 11 H 3.916686 2.563384 4.265598 1.125517 1.793527 12 C 3.956065 3.510827 2.200220 1.522982 2.185139 13 H 4.966587 4.249389 2.455481 2.183103 2.311535 14 H 4.340833 4.135615 2.625156 2.170002 2.966584 15 C 3.311666 2.570487 3.690652 2.813971 2.777368 16 C 4.589824 3.072699 4.362602 2.911869 2.291520 17 C 3.664301 3.636952 2.563802 3.181756 3.328027 18 O 5.431401 4.217724 3.924827 3.346203 2.711541 19 O 5.283338 3.267206 5.484096 3.402370 2.531077 20 C 5.012611 4.503655 2.792521 3.505507 3.304012 21 H 3.657328 4.303498 2.565467 4.019193 4.335037 22 O 5.994536 5.651451 2.889448 4.386870 4.202172 23 H 3.024108 2.438050 4.526570 3.470293 3.505714 11 12 13 14 15 11 H 0.000000 12 C 2.168562 0.000000 13 H 2.834093 1.122659 0.000000 14 H 2.266036 1.127583 1.803409 0.000000 15 C 3.864281 3.261055 3.587060 4.314298 0.000000 16 C 3.903587 3.500577 3.437311 4.591965 1.490750 17 C 4.284788 2.926468 3.131034 3.958698 1.408503 18 O 4.363912 3.372677 2.900254 4.457897 2.365531 19 O 4.170742 4.303095 4.200648 5.310228 2.505149 20 C 4.593701 3.027290 2.669672 4.082459 2.333331 21 H 5.064366 3.588645 3.895667 4.477999 2.226398 22 O 5.399988 3.571865 2.960601 4.465950 3.541136 23 H 4.384464 4.131441 4.599079 5.100889 1.095752 16 17 18 19 20 16 C 0.000000 17 C 2.323236 0.000000 18 O 1.409226 2.355787 0.000000 19 O 1.220687 3.532368 2.231752 0.000000 20 C 2.276454 1.485862 1.407864 3.402897 0.000000 21 H 3.349602 1.092510 3.354105 4.540253 2.259561 22 O 3.404366 2.500758 2.233565 4.434763 1.220401 23 H 2.228736 2.268453 3.339099 2.899762 3.362903 21 22 23 21 H 0.000000 22 O 2.941012 0.000000 23 H 2.737277 4.549999 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 -2.248504 -0.769907 -0.625196 2 6 0 -1.329726 -1.312246 0.259069 3 6 0 -1.383848 1.386857 0.010842 4 6 0 -2.296601 0.622619 -0.743102 5 1 0 -2.766504 -1.466808 -1.301859 6 1 0 -2.929203 1.044181 -1.537400 7 1 0 -1.272096 2.467771 -0.179015 8 1 0 -1.104561 -2.390907 0.258895 9 6 0 -0.949616 0.919065 1.359871 10 1 0 0.093125 1.279171 1.574509 11 1 0 -1.606873 1.408739 2.131247 12 6 0 -1.033187 -0.592665 1.524676 13 1 0 -0.095133 -0.984933 2.000640 14 1 0 -1.877949 -0.838866 2.229805 15 6 0 0.340251 0.707258 -1.132079 16 6 0 1.474431 1.091613 -0.244249 17 6 0 0.263768 -0.698718 -1.096559 18 8 0 2.062074 -0.072350 0.290341 19 8 0 1.966561 2.150244 0.112380 20 6 0 1.365845 -1.182169 -0.225071 21 1 0 -0.166503 -1.327881 -1.879246 22 8 0 1.778939 -2.280548 0.110033 23 1 0 0.048220 1.400511 -1.928817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2120429 0.8860859 0.6811727 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 470.7347901450 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.006930 -0.007807 0.014860 Ang= -2.08 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) = -0.465276907258E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.001521294 -0.002147254 0.000393657 2 6 0.007135955 -0.002222132 0.004564336 3 6 -0.013042474 -0.013255271 -0.000910950 4 6 0.006563561 0.008134310 0.002708142 5 1 -0.006426682 0.004573945 -0.000696940 6 1 0.001041514 0.005906667 0.000881834 7 1 0.000029787 -0.001553606 -0.000351978 8 1 0.000011669 -0.000842035 -0.000490659 9 6 -0.002397289 -0.001651752 -0.001485034 10 1 0.000178741 -0.000117999 0.001690426 11 1 -0.001102575 -0.000293476 -0.000336091 12 6 0.001786811 0.002939650 0.001318052 13 1 -0.000006614 0.000641982 -0.001851884 14 1 0.000977056 0.000480619 0.000555145 15 6 0.002094249 0.000572895 0.001809514 16 6 0.000017148 0.000838354 0.000900221 17 6 0.000964601 0.003536026 -0.006137067 18 8 0.000664287 0.000715921 -0.000216446 19 8 0.000192453 0.000625069 -0.001354015 20 6 0.000104844 -0.000232823 -0.000989837 21 1 0.001943972 -0.000476658 -0.001052088 22 8 0.000337733 -0.000816363 0.000759636 23 1 0.000452548 -0.005356071 0.000292026 ------------------------------------------------------------------- Cartesian Forces: Max 0.013255271 RMS 0.003371236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017865105 RMS 0.002324466 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 --- -0.10505 -0.00548 0.00275 0.00701 0.00858 Eigenvalues --- 0.01145 0.01318 0.01696 0.01876 0.02032 Eigenvalues --- 0.02353 0.02842 0.03110 0.03256 0.03503 Eigenvalues --- 0.03634 0.03685 0.03720 0.03755 0.03891 Eigenvalues --- 0.04125 0.04176 0.04633 0.04681 0.05741 Eigenvalues --- 0.06560 0.07029 0.07262 0.07318 0.07890 Eigenvalues --- 0.08963 0.09424 0.09987 0.11920 0.12733 Eigenvalues --- 0.13617 0.14541 0.15913 0.16750 0.26913 Eigenvalues --- 0.28852 0.30076 0.31595 0.31908 0.32017 Eigenvalues --- 0.32243 0.32363 0.33011 0.33333 0.34033 Eigenvalues --- 0.35178 0.37256 0.37882 0.38684 0.39100 Eigenvalues --- 0.40281 0.41167 0.46347 0.49432 0.55782 Eigenvalues --- 0.73866 1.28763 1.29718 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.62233 -0.48509 -0.21918 0.19605 0.18392 R18 D70 D73 D74 D83 1 0.13699 0.13496 0.12374 -0.11896 -0.11824 RFO step: Lambda0=5.350684584D-04 Lambda=-1.04987570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.08175051 RMS(Int)= 0.00379595 Iteration 2 RMS(Cart)= 0.00434036 RMS(Int)= 0.00109709 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00109706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61862 0.00993 0.00000 0.02898 0.02919 2.64782 R2 2.64247 0.00028 0.00000 -0.00806 -0.00882 2.63365 R3 2.08030 -0.00050 0.00000 -0.00057 -0.00057 2.07973 R4 2.08231 0.00080 0.00000 0.00450 0.00450 2.08681 R5 2.80769 0.00138 0.00000 0.01545 0.01524 2.82293 R6 4.12002 0.00386 0.00000 -0.10965 -0.10989 4.01014 R7 2.66284 -0.01787 0.00000 -0.04856 -0.04949 2.61335 R8 2.08462 -0.00142 0.00000 -0.00300 -0.00300 2.08163 R9 2.82023 -0.00133 0.00000 -0.00542 -0.00424 2.81599 R10 4.11450 0.00423 0.00000 -0.01999 -0.02011 4.09439 R11 2.07768 -0.00063 0.00000 0.00267 0.00267 2.08035 R12 2.12378 -0.00029 0.00000 -0.00220 -0.00220 2.12159 R13 2.12692 -0.00001 0.00000 0.00256 0.00256 2.12948 R14 2.87802 -0.00191 0.00000 -0.00132 -0.00009 2.87793 R15 2.12152 -0.00001 0.00000 0.00163 0.00163 2.12315 R16 2.13082 0.00001 0.00000 -0.00298 -0.00298 2.12784 R17 2.81711 0.00101 0.00000 -0.01517 -0.01489 2.80222 R18 2.66168 -0.00270 0.00000 0.00638 0.00666 2.66834 R19 2.07067 -0.00287 0.00000 -0.01299 -0.01299 2.05769 R20 2.66305 0.00067 0.00000 0.00218 0.00166 2.66472 R21 2.30676 0.00044 0.00000 0.00057 0.00057 2.30733 R22 2.80787 0.00050 0.00000 0.00884 0.00898 2.81685 R23 2.06454 0.00002 0.00000 0.00284 0.00284 2.06739 R24 2.66048 0.00113 0.00000 0.00080 0.00024 2.66072 R25 2.30622 0.00085 0.00000 0.00038 0.00038 2.30660 A1 2.05597 -0.00264 0.00000 -0.00138 -0.00157 2.05441 A2 2.04481 0.00921 0.00000 0.10351 0.10337 2.14819 A3 2.16810 -0.00665 0.00000 -0.10512 -0.10483 2.06327 A4 2.11590 0.00210 0.00000 -0.00608 -0.00797 2.10793 A5 2.07871 -0.00288 0.00000 0.00143 0.00134 2.08005 A6 1.54848 0.00064 0.00000 0.06909 0.07050 1.61898 A7 2.01911 0.00091 0.00000 -0.00949 -0.00802 2.01110 A8 1.69715 -0.00092 0.00000 0.01039 0.01032 1.70747 A9 1.82088 0.00002 0.00000 -0.04492 -0.04728 1.77360 A10 2.10013 -0.00244 0.00000 -0.01306 -0.01292 2.08721 A11 2.09684 0.00216 0.00000 -0.00099 -0.00233 2.09451 A12 1.63361 0.00206 0.00000 0.00954 0.01032 1.64394 A13 2.01887 0.00003 0.00000 0.01014 0.01125 2.03013 A14 1.70649 0.00021 0.00000 0.00210 0.00223 1.70872 A15 1.71758 -0.00171 0.00000 -0.00226 -0.00307 1.71452 A16 2.06315 0.00327 0.00000 0.00159 0.00028 2.06344 A17 2.05165 0.00432 0.00000 0.07818 0.07884 2.13049 A18 2.15470 -0.00757 0.00000 -0.08064 -0.07993 2.07477 A19 1.92001 0.00052 0.00000 0.01510 0.01633 1.93635 A20 1.88939 -0.00117 0.00000 -0.01615 -0.01561 1.87378 A21 1.97467 0.00141 0.00000 0.00127 -0.00161 1.97306 A22 1.84577 0.00011 0.00000 -0.00745 -0.00782 1.83795 A23 1.92655 -0.00118 0.00000 0.00042 0.00100 1.92755 A24 1.90249 0.00021 0.00000 0.00575 0.00676 1.90925 A25 1.98178 -0.00156 0.00000 0.00165 -0.00277 1.97901 A26 1.93765 -0.00006 0.00000 -0.02234 -0.02123 1.91642 A27 1.85189 0.00121 0.00000 0.01325 0.01488 1.86678 A28 1.92501 0.00114 0.00000 0.00308 0.00448 1.92949 A29 1.90235 -0.00067 0.00000 -0.00692 -0.00590 1.89644 A30 1.85936 0.00001 0.00000 0.01267 0.01211 1.87146 A31 1.78171 0.00101 0.00000 0.00832 0.00689 1.78860 A32 1.82899 0.00131 0.00000 0.04611 0.04589 1.87488 A33 1.54396 -0.00082 0.00000 0.01971 0.02271 1.56667 A34 1.85840 0.00021 0.00000 0.01446 0.01346 1.87186 A35 2.06313 0.00122 0.00000 0.05545 0.05271 2.11584 A36 2.25933 -0.00206 0.00000 -0.10581 -0.10516 2.15417 A37 1.90734 -0.00023 0.00000 -0.00517 -0.00497 1.90237 A38 2.35226 -0.00008 0.00000 0.00406 0.00359 2.35586 A39 2.02346 0.00033 0.00000 0.00171 0.00124 2.02470 A40 1.91375 -0.00191 0.00000 -0.03993 -0.04118 1.87257 A41 1.65676 0.00014 0.00000 0.02260 0.02307 1.67983 A42 1.56634 0.00121 0.00000 0.04877 0.04907 1.61541 A43 1.87475 0.00098 0.00000 -0.01247 -0.01316 1.86159 A44 2.18728 -0.00017 0.00000 0.01581 0.01722 2.20451 A45 2.12343 -0.00066 0.00000 -0.02097 -0.02204 2.10138 A46 1.88179 -0.00034 0.00000 0.00327 0.00273 1.88453 A47 1.90184 -0.00059 0.00000 0.00151 0.00175 1.90359 A48 2.35314 0.00010 0.00000 -0.00202 -0.00214 2.35100 A49 2.02814 0.00049 0.00000 0.00051 0.00041 2.02854 D1 -2.93325 0.00072 0.00000 -0.03573 -0.03541 -2.96866 D2 0.61695 0.00016 0.00000 0.00610 0.00542 0.62237 D3 -1.22816 0.00016 0.00000 0.01814 0.01891 -1.20926 D4 0.03521 -0.00047 0.00000 -0.06462 -0.06502 -0.02981 D5 -2.69778 -0.00103 0.00000 -0.02279 -0.02420 -2.72197 D6 1.74030 -0.00104 0.00000 -0.01074 -0.01071 1.72959 D7 0.03305 -0.00076 0.00000 -0.04137 -0.04091 -0.00786 D8 3.00394 -0.00143 0.00000 -0.05495 -0.05440 2.94954 D9 -2.92209 -0.00122 0.00000 -0.03372 -0.03470 -2.95679 D10 0.04879 -0.00189 0.00000 -0.04730 -0.04818 0.00061 D11 -0.69451 0.00169 0.00000 0.10083 0.10103 -0.59349 D12 -2.87522 0.00141 0.00000 0.11330 0.11382 -2.76140 D13 1.39460 0.00075 0.00000 0.10207 0.10204 1.49664 D14 2.83364 0.00082 0.00000 0.13980 0.13981 2.97345 D15 0.65293 0.00055 0.00000 0.15227 0.15260 0.80553 D16 -1.36043 -0.00011 0.00000 0.14103 0.14082 -1.21962 D17 0.99237 0.00154 0.00000 0.15693 0.15693 1.14930 D18 -1.18834 0.00126 0.00000 0.16940 0.16972 -1.01861 D19 3.08148 0.00060 0.00000 0.15817 0.15794 -3.04376 D20 1.17470 -0.00307 0.00000 -0.05845 -0.05754 1.11716 D21 3.10280 -0.00237 0.00000 -0.07164 -0.07201 3.03079 D22 -1.05512 -0.00290 0.00000 -0.08682 -0.08611 -1.14123 D23 -2.99088 -0.00090 0.00000 -0.05472 -0.05313 -3.04401 D24 -1.06277 -0.00021 0.00000 -0.06791 -0.06761 -1.13038 D25 1.06249 -0.00074 0.00000 -0.08309 -0.08171 0.98079 D26 -0.91554 -0.00025 0.00000 -0.07398 -0.07121 -0.98675 D27 1.01257 0.00044 0.00000 -0.08717 -0.08569 0.92688 D28 3.13783 -0.00009 0.00000 -0.10235 -0.09979 3.03805 D29 2.96001 0.00013 0.00000 -0.02190 -0.02136 2.93866 D30 -0.00006 -0.00049 0.00000 -0.02471 -0.02469 -0.02476 D31 -0.58412 -0.00057 0.00000 -0.03078 -0.03000 -0.61412 D32 2.73899 -0.00119 0.00000 -0.03358 -0.03333 2.70566 D33 1.19414 -0.00092 0.00000 -0.02782 -0.02778 1.16637 D34 -1.76593 -0.00154 0.00000 -0.03063 -0.03112 -1.79705 D35 2.62151 0.00151 0.00000 0.14296 0.14302 2.76453 D36 -1.65261 0.00127 0.00000 0.13317 0.13358 -1.51903 D37 0.45786 0.00162 0.00000 0.13000 0.13031 0.58817 D38 -0.90468 0.00025 0.00000 0.12946 0.12941 -0.77526 D39 1.10439 0.00001 0.00000 0.11967 0.11997 1.22436 D40 -3.06832 0.00036 0.00000 0.11650 0.11670 -2.95162 D41 0.89080 -0.00041 0.00000 0.13331 0.13328 1.02408 D42 2.89987 -0.00064 0.00000 0.12352 0.12383 3.02371 D43 -1.27284 -0.00029 0.00000 0.12035 0.12056 -1.15228 D44 -2.86253 -0.00233 0.00000 -0.05587 -0.05618 -2.91870 D45 -0.92714 -0.00129 0.00000 -0.02192 -0.02256 -0.94970 D46 1.35168 -0.00348 0.00000 -0.11800 -0.11671 1.23497 D47 1.30390 -0.00027 0.00000 -0.04474 -0.04540 1.25849 D48 -3.04390 0.00076 0.00000 -0.01079 -0.01179 -3.05569 D49 -0.76508 -0.00142 0.00000 -0.10688 -0.10594 -0.87101 D50 -0.74736 0.00004 0.00000 -0.05523 -0.05689 -0.80426 D51 1.18803 0.00107 0.00000 -0.02129 -0.02328 1.16475 D52 -2.81634 -0.00111 0.00000 -0.11737 -0.11743 -2.93376 D53 0.15199 0.00023 0.00000 -0.14713 -0.14649 0.00550 D54 2.33947 -0.00012 0.00000 -0.17314 -0.17317 2.16629 D55 -1.90817 0.00014 0.00000 -0.16011 -0.15944 -2.06762 D56 -2.00807 -0.00059 0.00000 -0.16818 -0.16756 -2.17563 D57 0.17940 -0.00095 0.00000 -0.19419 -0.19425 -0.01484 D58 2.21495 -0.00069 0.00000 -0.18117 -0.18052 2.03443 D59 2.25503 -0.00019 0.00000 -0.16276 -0.16261 2.09242 D60 -1.84068 -0.00054 0.00000 -0.18877 -0.18929 -2.02998 D61 0.19486 -0.00028 0.00000 -0.17575 -0.17556 0.01930 D62 1.92455 0.00104 0.00000 0.00733 0.00671 1.93126 D63 -1.19887 0.00015 0.00000 -0.03667 -0.03799 -1.23686 D64 0.01147 -0.00086 0.00000 -0.05120 -0.05146 -0.03999 D65 -3.11195 -0.00175 0.00000 -0.09520 -0.09615 3.07508 D66 -2.70404 0.00096 0.00000 0.04931 0.05251 -2.65153 D67 0.45572 0.00007 0.00000 0.00532 0.00781 0.46354 D68 -0.12740 -0.00089 0.00000 0.02784 0.02876 -0.09864 D69 -1.90727 -0.00072 0.00000 0.02344 0.02408 -1.88318 D70 1.69321 -0.00093 0.00000 0.06918 0.06973 1.76293 D71 1.75220 0.00083 0.00000 0.06062 0.06112 1.81332 D72 -0.02766 0.00100 0.00000 0.05622 0.05644 0.02878 D73 -2.71037 0.00078 0.00000 0.10196 0.10208 -2.60829 D74 -1.88058 -0.00006 0.00000 0.00464 0.00781 -1.87277 D75 2.62275 0.00011 0.00000 0.00024 0.00312 2.62587 D76 -0.05997 -0.00010 0.00000 0.04598 0.04877 -0.01120 D77 0.01060 0.00033 0.00000 0.02401 0.02382 0.03442 D78 3.13785 0.00102 0.00000 0.05878 0.05904 -3.08630 D79 -1.92606 0.00093 0.00000 -0.00699 -0.00542 -1.93149 D80 1.22859 0.00077 0.00000 -0.00668 -0.00611 1.22248 D81 0.03535 -0.00085 0.00000 -0.04408 -0.04396 -0.00860 D82 -3.09318 -0.00101 0.00000 -0.04377 -0.04464 -3.13783 D83 2.73842 -0.00051 0.00000 -0.07618 -0.07402 2.66440 D84 -0.39012 -0.00067 0.00000 -0.07587 -0.07470 -0.46482 D85 -0.02786 0.00033 0.00000 0.01115 0.01146 -0.01639 D86 3.10342 0.00046 0.00000 0.01088 0.01198 3.11540 Item Value Threshold Converged? Maximum Force 0.017865 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.419304 0.001800 NO RMS Displacement 0.082125 0.001200 NO Predicted change in Energy=-9.334019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405748 0.573778 -0.225460 2 6 0 -2.046376 0.419260 0.077020 3 6 0 -3.083838 2.911087 0.108098 4 6 0 -3.930063 1.864983 -0.211369 5 1 0 -4.022785 -0.233808 -0.647687 6 1 0 -4.932074 2.093274 -0.606059 7 1 0 -3.414595 3.948530 -0.058411 8 1 0 -1.540173 -0.550215 -0.075751 9 6 0 -2.005268 2.715490 1.117554 10 1 0 -1.191465 3.478012 0.988213 11 1 0 -2.451169 2.925280 2.130966 12 6 0 -1.422898 1.308380 1.102817 13 1 0 -0.310318 1.343564 0.950392 14 1 0 -1.607117 0.831743 2.106194 15 6 0 -1.879296 2.691915 -1.679483 16 6 0 -0.699561 3.537726 -1.376610 17 6 0 -1.433392 1.352997 -1.727302 18 8 0 0.425525 2.707643 -1.193451 19 8 0 -0.500266 4.738504 -1.280589 20 6 0 0.023158 1.376069 -1.411298 21 1 0 -1.853861 0.551746 -2.342178 22 8 0 0.895081 0.526986 -1.318166 23 1 0 -2.706571 3.070330 -2.277881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401165 0.000000 3 C 2.382834 2.699351 0.000000 4 C 1.393669 2.391979 1.382927 0.000000 5 H 1.100548 2.204062 3.367966 2.145669 0.000000 6 H 2.187097 3.405316 2.143551 1.100873 2.498770 7 H 3.378895 3.787627 1.101551 2.151806 4.267212 8 H 2.183150 1.104292 3.794379 3.400463 2.567213 9 C 2.889976 2.521324 1.490159 2.488822 3.985575 10 H 3.848458 3.304106 2.162657 3.397172 4.946732 11 H 3.463167 3.265378 2.119544 2.966124 4.491184 12 C 2.497130 1.493828 2.513336 2.884921 3.493140 13 H 3.399542 2.151979 3.295300 3.837202 4.338706 14 H 2.956050 2.116751 3.239871 3.440169 3.815064 15 C 2.988434 2.877183 2.166658 2.654208 3.770809 16 C 4.175354 3.694832 2.877814 3.819947 5.079332 17 C 2.598634 2.122073 2.918957 2.965391 3.223115 18 O 4.490996 3.600152 3.748473 4.543755 5.360733 19 O 5.186527 4.784290 3.455829 4.600419 6.126385 20 C 3.715815 2.722783 3.783949 4.160147 4.420912 21 H 2.624754 2.430460 3.617069 3.252007 2.862276 22 O 4.437717 3.257349 4.852831 5.128085 5.021330 23 H 3.306667 3.606881 2.420865 2.687054 3.912452 6 7 8 9 10 6 H 0.000000 7 H 2.458584 0.000000 8 H 4.332927 4.873650 0.000000 9 C 3.453142 2.211218 3.507865 0.000000 10 H 4.295504 2.501822 4.180937 1.122695 0.000000 11 H 3.786612 2.601654 4.216465 1.126874 1.788365 12 C 3.981285 3.505096 2.203895 1.522934 2.184948 13 H 4.934089 4.176131 2.480305 2.187002 2.309485 14 H 4.472484 4.203195 2.583635 2.164356 2.902652 15 C 3.290906 2.562050 3.632956 2.799972 2.864903 16 C 4.538100 3.045951 4.371513 2.932881 2.416179 17 C 3.747795 3.667036 2.522150 3.205719 3.456623 18 O 5.424605 4.192212 3.965711 3.354036 2.822727 19 O 5.205108 3.257467 5.523006 3.479756 2.685900 20 C 5.071204 4.501778 2.817492 3.507655 3.413375 21 H 3.855621 4.380596 2.539569 4.083437 4.482556 22 O 6.075861 5.645109 2.938439 4.374278 4.287379 23 H 2.949998 2.489695 4.395248 3.485214 3.623413 11 12 13 14 15 11 H 0.000000 12 C 2.174579 0.000000 13 H 2.911842 1.123523 0.000000 14 H 2.257418 1.126003 1.810946 0.000000 15 C 3.860185 3.140647 3.346041 4.226780 0.000000 16 C 3.968162 3.411855 3.221924 4.502879 1.482870 17 C 4.288844 2.830491 2.903693 3.872670 1.412026 18 O 4.401646 3.263044 2.645419 4.305612 2.355563 19 O 4.328107 4.277572 4.066814 5.287551 2.499874 20 C 4.590205 2.901109 2.385339 3.914950 2.328670 21 H 5.098967 3.553339 3.721629 4.464000 2.240565 22 O 5.370821 3.441622 2.695579 4.252071 3.537603 23 H 4.418620 4.022612 4.375557 5.043826 1.088881 16 17 18 19 20 16 C 0.000000 17 C 2.331209 0.000000 18 O 1.410107 2.361279 0.000000 19 O 1.220986 3.540048 2.233624 0.000000 20 C 2.279536 1.490614 1.407993 3.405441 0.000000 21 H 3.343771 1.094015 3.341118 4.526382 2.251499 22 O 3.407470 2.504292 2.234123 4.436811 1.220601 23 H 2.249187 2.207568 3.334300 2.940269 3.327598 21 22 23 21 H 0.000000 22 O 2.933581 0.000000 23 H 2.659796 4.512378 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 -2.269619 -0.785412 -0.619151 2 6 0 -1.272874 -1.355596 0.183752 3 6 0 -1.439252 1.336538 0.077783 4 6 0 -2.343585 0.605343 -0.670565 5 1 0 -2.863493 -1.365152 -1.341938 6 1 0 -2.972904 1.130412 -1.405536 7 1 0 -1.346837 2.421484 -0.088846 8 1 0 -1.061407 -2.438497 0.138265 9 6 0 -0.990400 0.831521 1.405963 10 1 0 -0.011096 1.294348 1.701259 11 1 0 -1.733463 1.193464 2.171927 12 6 0 -0.900606 -0.687539 1.466966 13 1 0 0.129617 -1.009541 1.778831 14 1 0 -1.617945 -1.059605 2.251105 15 6 0 0.275464 0.708909 -1.088510 16 6 0 1.414033 1.144256 -0.244095 17 6 0 0.281936 -0.703010 -1.104616 18 8 0 2.058905 0.004956 0.279869 19 8 0 1.901152 2.222036 0.059077 20 6 0 1.409201 -1.135233 -0.230325 21 1 0 -0.060887 -1.343104 -1.922920 22 8 0 1.868317 -2.214383 0.108076 23 1 0 -0.074362 1.316657 -1.921533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246419 0.8886348 0.6797585 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 471.4086426749 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.010375 -0.007612 -0.017144 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492772179929E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.004410945 0.001972011 -0.002372792 2 6 -0.001069622 -0.000973651 -0.002870159 3 6 0.015316014 0.014332330 0.001291554 4 6 -0.008851877 -0.009547714 -0.004302964 5 1 0.003684034 -0.002777011 0.001994281 6 1 -0.000739983 -0.003851026 0.000229920 7 1 0.001067690 0.001712147 0.000613681 8 1 -0.001287128 0.000462265 -0.000203944 9 6 -0.000394146 0.000038408 0.001983351 10 1 0.000558436 -0.000017747 -0.001627497 11 1 -0.000363821 -0.000974015 0.000002773 12 6 -0.003010239 -0.000593262 -0.000459838 13 1 -0.000233742 0.000653780 0.001410680 14 1 0.001443815 -0.000191901 0.000084389 15 6 -0.007510755 0.000150333 -0.000531443 16 6 0.000912080 0.002423125 -0.000461133 17 6 0.004506448 -0.006799706 0.008760498 18 8 0.001177814 0.000147923 0.000549016 19 8 -0.000219632 -0.000860708 0.000997882 20 6 0.000956724 -0.000118257 -0.004294862 21 1 0.000253091 0.001215993 -0.000128476 22 8 0.000308483 -0.000262196 0.000505718 23 1 -0.002092737 0.003858880 -0.001170636 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316014 RMS 0.003789426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018078927 RMS 0.001922515 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 11 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 --- -0.10663 -0.00107 0.00379 0.00667 0.00769 Eigenvalues --- 0.01149 0.01305 0.01662 0.01904 0.02093 Eigenvalues --- 0.02344 0.02837 0.03128 0.03297 0.03531 Eigenvalues --- 0.03686 0.03700 0.03731 0.03871 0.03886 Eigenvalues --- 0.04167 0.04192 0.04594 0.04724 0.05806 Eigenvalues --- 0.06594 0.07034 0.07289 0.07356 0.07951 Eigenvalues --- 0.09049 0.09753 0.10028 0.12064 0.12799 Eigenvalues --- 0.13641 0.14510 0.15989 0.16740 0.26909 Eigenvalues --- 0.28878 0.30197 0.31596 0.31916 0.32030 Eigenvalues --- 0.32243 0.32364 0.33015 0.33373 0.34028 Eigenvalues --- 0.35194 0.37284 0.37928 0.38698 0.39155 Eigenvalues --- 0.40373 0.41185 0.46868 0.49428 0.55851 Eigenvalues --- 0.73926 1.28765 1.29719 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.62109 0.48961 0.21602 -0.19729 -0.18531 D70 R18 D73 D83 D74 1 -0.14021 -0.13711 -0.12860 0.11789 0.11295 RFO step: Lambda0=5.090671919D-04 Lambda=-2.90766118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06115809 RMS(Int)= 0.00244813 Iteration 2 RMS(Cart)= 0.00287936 RMS(Int)= 0.00060178 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00060178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64782 -0.00078 0.00000 -0.01612 -0.01610 2.63171 R2 2.63365 -0.00036 0.00000 0.01254 0.01309 2.64675 R3 2.07973 -0.00079 0.00000 -0.00468 -0.00468 2.07505 R4 2.08681 -0.00097 0.00000 -0.00405 -0.00405 2.08276 R5 2.82293 0.00119 0.00000 -0.00886 -0.00899 2.81393 R6 4.01014 -0.00109 0.00000 0.13051 0.13015 4.14028 R7 2.61335 0.01808 0.00000 0.04263 0.04312 2.65647 R8 2.08163 0.00120 0.00000 0.00529 0.00529 2.08692 R9 2.81599 -0.00097 0.00000 -0.00085 -0.00117 2.81483 R10 4.09439 -0.00363 0.00000 -0.10212 -0.10170 3.99269 R11 2.08035 -0.00021 0.00000 -0.00615 -0.00615 2.07420 R12 2.12159 0.00058 0.00000 0.00308 0.00308 2.12466 R13 2.12948 -0.00003 0.00000 0.00016 0.00016 2.12964 R14 2.87793 0.00016 0.00000 -0.00041 -0.00104 2.87688 R15 2.12315 -0.00040 0.00000 0.00322 0.00322 2.12637 R16 2.12784 -0.00008 0.00000 -0.00108 -0.00108 2.12676 R17 2.80222 0.00196 0.00000 0.02016 0.02022 2.82244 R18 2.66834 0.00659 0.00000 0.00316 0.00290 2.67124 R19 2.05769 0.00357 0.00000 0.01284 0.01284 2.07052 R20 2.66472 0.00112 0.00000 -0.00582 -0.00550 2.65922 R21 2.30733 -0.00080 0.00000 -0.00101 -0.00101 2.30632 R22 2.81685 0.00078 0.00000 -0.00609 -0.00632 2.81054 R23 2.06739 -0.00092 0.00000 -0.00714 -0.00714 2.06025 R24 2.66072 0.00088 0.00000 0.00190 0.00204 2.66277 R25 2.30660 0.00044 0.00000 0.00084 0.00084 2.30744 A1 2.05441 0.00105 0.00000 0.00133 0.00055 2.05496 A2 2.14819 -0.00520 0.00000 -0.05268 -0.05230 2.09588 A3 2.06327 0.00427 0.00000 0.05116 0.05163 2.11489 A4 2.10793 -0.00145 0.00000 -0.01620 -0.01622 2.09171 A5 2.08005 0.00084 0.00000 0.03163 0.03051 2.11055 A6 1.61898 0.00098 0.00000 0.00694 0.00781 1.62679 A7 2.01110 0.00035 0.00000 0.00737 0.00686 2.01795 A8 1.70747 0.00022 0.00000 -0.00106 -0.00096 1.70651 A9 1.77360 -0.00071 0.00000 -0.06053 -0.06048 1.71312 A10 2.08721 0.00178 0.00000 0.00459 0.00449 2.09170 A11 2.09451 -0.00187 0.00000 -0.02413 -0.02600 2.06850 A12 1.64394 -0.00114 0.00000 0.03365 0.03442 1.67836 A13 2.03013 0.00007 0.00000 -0.00167 -0.00143 2.02870 A14 1.70872 -0.00024 0.00000 -0.01480 -0.01508 1.69364 A15 1.71452 0.00146 0.00000 0.03358 0.03398 1.74849 A16 2.06344 -0.00225 0.00000 -0.01448 -0.01479 2.04864 A17 2.13049 -0.00272 0.00000 -0.03436 -0.03413 2.09637 A18 2.07477 0.00502 0.00000 0.04904 0.04919 2.12397 A19 1.93635 -0.00070 0.00000 -0.00671 -0.00581 1.93053 A20 1.87378 0.00038 0.00000 -0.01124 -0.01030 1.86348 A21 1.97306 0.00009 0.00000 0.00082 -0.00230 1.97076 A22 1.83795 0.00071 0.00000 0.02510 0.02466 1.86261 A23 1.92755 0.00003 0.00000 0.00296 0.00395 1.93150 A24 1.90925 -0.00045 0.00000 -0.00977 -0.00901 1.90024 A25 1.97901 0.00172 0.00000 -0.00093 -0.00379 1.97522 A26 1.91642 0.00054 0.00000 0.00348 0.00443 1.92085 A27 1.86678 -0.00058 0.00000 0.01628 0.01685 1.88363 A28 1.92949 -0.00173 0.00000 -0.01397 -0.01339 1.91610 A29 1.89644 0.00039 0.00000 0.01471 0.01568 1.91212 A30 1.87146 -0.00040 0.00000 -0.01955 -0.01992 1.85155 A31 1.78860 -0.00035 0.00000 -0.04007 -0.03940 1.74920 A32 1.87488 0.00019 0.00000 0.02566 0.02492 1.89980 A33 1.56667 -0.00024 0.00000 0.02278 0.02077 1.58744 A34 1.87186 -0.00129 0.00000 -0.01415 -0.01435 1.85751 A35 2.11584 -0.00080 0.00000 -0.03574 -0.03509 2.08075 A36 2.15417 0.00234 0.00000 0.04273 0.04210 2.19627 A37 1.90237 0.00047 0.00000 0.00657 0.00610 1.90847 A38 2.35586 -0.00007 0.00000 -0.00748 -0.00725 2.34860 A39 2.02470 -0.00041 0.00000 0.00083 0.00106 2.02576 A40 1.87257 -0.00008 0.00000 -0.02974 -0.02974 1.84283 A41 1.67983 0.00246 0.00000 0.01501 0.01526 1.69509 A42 1.61541 -0.00079 0.00000 -0.04200 -0.04154 1.57386 A43 1.86159 -0.00041 0.00000 0.00944 0.00879 1.87038 A44 2.20451 0.00003 0.00000 0.01877 0.01729 2.22180 A45 2.10138 -0.00029 0.00000 0.00305 0.00287 2.10425 A46 1.88453 0.00074 0.00000 -0.00296 -0.00349 1.88103 A47 1.90359 0.00052 0.00000 0.00149 0.00059 1.90418 A48 2.35100 -0.00010 0.00000 0.00225 0.00269 2.35369 A49 2.02854 -0.00041 0.00000 -0.00380 -0.00335 2.02519 D1 -2.96866 -0.00045 0.00000 0.03192 0.03119 -2.93747 D2 0.62237 0.00010 0.00000 -0.02767 -0.02819 0.59418 D3 -1.20926 0.00018 0.00000 0.03231 0.03211 -1.17714 D4 -0.02981 0.00073 0.00000 0.03705 0.03667 0.00686 D5 -2.72197 0.00129 0.00000 -0.02254 -0.02270 -2.74468 D6 1.72959 0.00136 0.00000 0.03744 0.03759 1.76718 D7 -0.00786 0.00014 0.00000 0.00030 0.00029 -0.00757 D8 2.94954 0.00095 0.00000 0.00688 0.00723 2.95677 D9 -2.95679 0.00012 0.00000 0.00749 0.00716 -2.94964 D10 0.00061 0.00094 0.00000 0.01407 0.01409 0.01471 D11 -0.59349 -0.00148 0.00000 0.10367 0.10384 -0.48965 D12 -2.76140 -0.00088 0.00000 0.12000 0.12072 -2.64068 D13 1.49664 -0.00036 0.00000 0.13235 0.13268 1.62932 D14 2.97345 -0.00049 0.00000 0.05366 0.05296 3.02640 D15 0.80553 0.00011 0.00000 0.06998 0.06984 0.87538 D16 -1.21962 0.00063 0.00000 0.08233 0.08180 -1.13781 D17 1.14930 -0.00048 0.00000 0.08510 0.08419 1.23349 D18 -1.01861 0.00011 0.00000 0.10142 0.10107 -0.91754 D19 -3.04376 0.00063 0.00000 0.11378 0.11303 -2.93073 D20 1.11716 0.00094 0.00000 0.00541 0.00564 1.12281 D21 3.03079 0.00140 0.00000 0.01431 0.01359 3.04438 D22 -1.14123 0.00128 0.00000 0.01268 0.01171 -1.12951 D23 -3.04401 -0.00031 0.00000 -0.00993 -0.00954 -3.05355 D24 -1.13038 0.00014 0.00000 -0.00103 -0.00160 -1.13198 D25 0.98079 0.00002 0.00000 -0.00266 -0.00347 0.97732 D26 -0.98675 -0.00006 0.00000 -0.01848 -0.01751 -1.00426 D27 0.92688 0.00039 0.00000 -0.00958 -0.00957 0.91731 D28 3.03805 0.00027 0.00000 -0.01122 -0.01144 3.02660 D29 2.93866 0.00001 0.00000 0.01928 0.01979 2.95845 D30 -0.02476 0.00003 0.00000 0.02166 0.02184 -0.00291 D31 -0.61412 -0.00002 0.00000 -0.03932 -0.03859 -0.65270 D32 2.70566 0.00000 0.00000 -0.03693 -0.03653 2.66912 D33 1.16637 0.00063 0.00000 0.01565 0.01579 1.18216 D34 -1.79705 0.00065 0.00000 0.01803 0.01785 -1.77920 D35 2.76453 -0.00086 0.00000 0.11821 0.11769 2.88222 D36 -1.51903 -0.00017 0.00000 0.13826 0.13817 -1.38086 D37 0.58817 -0.00042 0.00000 0.11891 0.11871 0.70689 D38 -0.77526 -0.00048 0.00000 0.06313 0.06301 -0.71225 D39 1.22436 0.00021 0.00000 0.08317 0.08350 1.30786 D40 -2.95162 -0.00004 0.00000 0.06383 0.06404 -2.88758 D41 1.02408 0.00005 0.00000 0.06390 0.06377 1.08785 D42 3.02371 0.00075 0.00000 0.08395 0.08425 3.10796 D43 -1.15228 0.00050 0.00000 0.06460 0.06479 -1.08748 D44 -2.91870 0.00108 0.00000 0.03395 0.03411 -2.88460 D45 -0.94970 -0.00043 0.00000 0.01038 0.00976 -0.93994 D46 1.23497 0.00202 0.00000 0.07033 0.07028 1.30526 D47 1.25849 -0.00046 0.00000 0.02484 0.02515 1.28365 D48 -3.05569 -0.00198 0.00000 0.00127 0.00080 -3.05489 D49 -0.87101 0.00047 0.00000 0.06122 0.06133 -0.80969 D50 -0.80426 -0.00082 0.00000 0.02221 0.02246 -0.78180 D51 1.16475 -0.00234 0.00000 -0.00136 -0.00189 1.16286 D52 -2.93376 0.00011 0.00000 0.05859 0.05863 -2.87513 D53 0.00550 -0.00046 0.00000 -0.14737 -0.14751 -0.14201 D54 2.16629 0.00019 0.00000 -0.15425 -0.15465 2.01164 D55 -2.06762 -0.00106 0.00000 -0.17721 -0.17723 -2.24485 D56 -2.17563 0.00038 0.00000 -0.14142 -0.14118 -2.31681 D57 -0.01484 0.00103 0.00000 -0.14831 -0.14832 -0.16317 D58 2.03443 -0.00022 0.00000 -0.17127 -0.17090 1.86353 D59 2.09242 -0.00023 0.00000 -0.16777 -0.16800 1.92442 D60 -2.02998 0.00042 0.00000 -0.17466 -0.17515 -2.20512 D61 0.01930 -0.00083 0.00000 -0.19761 -0.19773 -0.17842 D62 1.93126 0.00059 0.00000 0.02314 0.02303 1.95429 D63 -1.23686 0.00063 0.00000 0.01879 0.01882 -1.21804 D64 -0.03999 0.00101 0.00000 0.01716 0.01692 -0.02307 D65 3.07508 0.00105 0.00000 0.01281 0.01271 3.08780 D66 -2.65153 -0.00016 0.00000 0.01420 0.01395 -2.63758 D67 0.46354 -0.00013 0.00000 0.00984 0.00974 0.47328 D68 -0.09864 0.00212 0.00000 -0.00330 -0.00337 -0.10201 D69 -1.88318 -0.00043 0.00000 -0.01248 -0.01233 -1.89551 D70 1.76293 0.00100 0.00000 -0.07558 -0.07592 1.68702 D71 1.81332 0.00123 0.00000 -0.04382 -0.04387 1.76945 D72 0.02878 -0.00132 0.00000 -0.05301 -0.05283 -0.02405 D73 -2.60829 0.00011 0.00000 -0.11611 -0.11642 -2.72471 D74 -1.87277 0.00122 0.00000 -0.07096 -0.07162 -1.94439 D75 2.62587 -0.00133 0.00000 -0.08015 -0.08058 2.54529 D76 -0.01120 0.00010 0.00000 -0.14324 -0.14417 -0.15536 D77 0.03442 -0.00020 0.00000 0.02865 0.02853 0.06295 D78 -3.08630 -0.00023 0.00000 0.03224 0.03203 -3.05427 D79 -1.93149 0.00050 0.00000 0.09640 0.09662 -1.83486 D80 1.22248 -0.00030 0.00000 0.10249 0.10275 1.32522 D81 -0.00860 0.00121 0.00000 0.07216 0.07237 0.06377 D82 -3.13783 0.00041 0.00000 0.07825 0.07850 -3.05933 D83 2.66440 -0.00001 0.00000 0.13607 0.13568 2.80007 D84 -0.46482 -0.00081 0.00000 0.14216 0.14180 -0.32303 D85 -0.01639 -0.00059 0.00000 -0.06173 -0.06154 -0.07794 D86 3.11540 0.00005 0.00000 -0.06651 -0.06633 3.04906 Item Value Threshold Converged? Maximum Force 0.018079 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.292950 0.001800 NO RMS Displacement 0.061167 0.001200 NO Predicted change in Energy=-1.869828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435219 0.569726 -0.185540 2 6 0 -2.085570 0.414457 0.120720 3 6 0 -3.061641 2.925965 0.053680 4 6 0 -3.948659 1.872158 -0.227046 5 1 0 -4.015305 -0.282274 -0.564161 6 1 0 -4.952889 2.055610 -0.630331 7 1 0 -3.370610 3.969347 -0.134673 8 1 0 -1.599330 -0.563997 -0.023947 9 6 0 -2.030009 2.725047 1.109190 10 1 0 -1.236761 3.519125 1.043589 11 1 0 -2.547535 2.864876 2.100475 12 6 0 -1.405421 1.337212 1.071113 13 1 0 -0.312708 1.418210 0.815082 14 1 0 -1.452094 0.874836 2.096116 15 6 0 -1.874619 2.690790 -1.678303 16 6 0 -0.687156 3.513727 -1.299537 17 6 0 -1.427395 1.351607 -1.747109 18 8 0 0.425652 2.671371 -1.119815 19 8 0 -0.485778 4.707926 -1.148422 20 6 0 0.029122 1.359253 -1.446314 21 1 0 -1.871492 0.535229 -2.317124 22 8 0 0.911502 0.515272 -1.439153 23 1 0 -2.659157 3.137802 -2.298931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392643 0.000000 3 C 2.397635 2.695345 0.000000 4 C 1.400597 2.391011 1.405745 0.000000 5 H 1.098070 2.162955 3.403528 2.181666 0.000000 6 H 2.170026 3.388064 2.191394 1.097620 2.519750 7 H 3.400616 3.788641 1.104348 2.177356 4.321618 8 H 2.163776 1.102148 3.784735 3.390494 2.491613 9 C 2.880339 2.513760 1.489542 2.488809 3.973096 10 H 3.878521 3.348302 2.159153 3.417807 4.975520 11 H 3.358804 3.183928 2.111258 2.892403 4.377122 12 C 2.507646 1.489069 2.510452 2.905073 3.479706 13 H 3.386922 2.152370 3.226405 3.809494 4.301533 14 H 3.038392 2.124954 3.311996 3.553107 3.871179 15 C 3.027000 2.909068 2.112840 2.660441 3.829225 16 C 4.178514 3.684856 2.795503 3.805573 5.101664 17 C 2.661052 2.190943 2.896930 2.989705 3.281191 18 O 4.494008 3.597058 3.688241 4.535458 5.362358 19 O 5.172141 4.754359 3.354922 4.569689 6.140116 20 C 3.770221 2.796454 3.775895 4.191948 4.453111 21 H 2.643877 2.450204 3.571105 3.235804 2.887409 22 O 4.524212 3.380208 4.881173 5.189558 5.067062 23 H 3.415217 3.687861 2.396173 2.749068 4.067614 6 7 8 9 10 6 H 0.000000 7 H 2.532129 0.000000 8 H 4.298418 4.868358 0.000000 9 C 3.466599 2.211943 3.505324 0.000000 10 H 4.330530 2.478772 4.235915 1.124324 0.000000 11 H 3.727994 2.625490 4.143602 1.126957 1.806426 12 C 3.999442 3.499146 2.202579 1.522382 2.188594 13 H 4.901711 4.094032 2.507690 2.177945 2.306498 14 H 4.591655 4.270026 2.566435 2.175152 2.854197 15 C 3.313223 2.501098 3.661464 2.792031 2.915767 16 C 4.557457 2.960645 4.368869 2.868316 2.406727 17 C 3.764561 3.637114 2.582322 3.226132 3.538710 18 O 5.435758 4.131205 3.971031 3.316869 2.857031 19 O 5.220946 3.145702 5.504327 3.378353 2.604254 20 C 5.096192 4.482318 2.893765 3.554718 3.530882 21 H 3.827771 4.336314 2.557544 4.069406 4.538823 22 O 6.117018 5.654094 3.077646 4.475449 4.449963 23 H 3.035880 2.425210 4.472371 3.490198 3.652542 11 12 13 14 15 11 H 0.000000 12 C 2.167434 0.000000 13 H 2.956270 1.125226 0.000000 14 H 2.271623 1.125434 1.798473 0.000000 15 C 3.842172 3.100259 3.205619 4.209804 0.000000 16 C 3.929644 3.297438 3.000502 4.367989 1.493571 17 C 4.283527 2.818344 2.794957 3.872764 1.413561 18 O 4.387204 3.151662 2.420623 4.134693 2.367178 19 O 4.266498 4.139298 3.835040 5.114036 2.505691 20 C 4.635276 2.897557 2.287845 3.870074 2.334746 21 H 5.039790 3.512912 3.608348 4.446112 2.248232 22 O 5.478553 3.513566 2.719477 4.267786 3.542956 23 H 4.409277 4.021340 4.261443 5.088659 1.095673 16 17 18 19 20 16 C 0.000000 17 C 2.328741 0.000000 18 O 1.407198 2.359885 0.000000 19 O 1.220451 3.536939 2.231385 0.000000 20 C 2.275161 1.487272 1.409075 3.401099 0.000000 21 H 3.362973 1.090235 3.357607 4.549447 2.247145 22 O 3.400872 2.502945 2.233112 4.428912 1.221044 23 H 2.242520 2.238803 3.335255 2.917625 3.334222 21 22 23 21 H 0.000000 22 O 2.918268 0.000000 23 H 2.719216 4.512925 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 -2.281080 -0.897770 -0.528892 2 6 0 -1.262027 -1.383559 0.286581 3 6 0 -1.443785 1.288902 -0.013088 4 6 0 -2.378969 0.489685 -0.693384 5 1 0 -2.855417 -1.587133 -1.161881 6 1 0 -3.048499 0.907935 -1.455990 7 1 0 -1.369487 2.366062 -0.245016 8 1 0 -1.028953 -2.460774 0.290330 9 6 0 -1.019549 0.879043 1.354674 10 1 0 -0.092861 1.435032 1.664885 11 1 0 -1.839799 1.197759 2.058692 12 6 0 -0.813886 -0.623640 1.486172 13 1 0 0.269039 -0.842636 1.699357 14 1 0 -1.390078 -1.006481 2.373886 15 6 0 0.239677 0.667247 -1.128253 16 6 0 1.339026 1.170513 -0.251379 17 6 0 0.314832 -0.743886 -1.093479 18 8 0 2.024828 0.077556 0.310160 19 8 0 1.761815 2.277120 0.042170 20 6 0 1.471766 -1.100668 -0.229658 21 1 0 -0.053382 -1.443791 -1.843923 22 8 0 2.025170 -2.143783 0.081154 23 1 0 -0.081095 1.271674 -1.983983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296125 0.8891440 0.6798302 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 471.6596982570 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 0.017391 -0.004089 -0.020185 Ang= 3.09 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) = -0.488616989136E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.003717496 0.010453764 -0.002559487 2 6 0.006624619 -0.001216780 -0.002460835 3 6 -0.003930515 -0.001734035 -0.005005289 4 6 0.007439019 -0.005716149 -0.000873099 5 1 -0.002083557 0.000013118 0.000856055 6 1 -0.000271719 0.001427530 0.000390075 7 1 0.000135331 -0.000956868 0.001179533 8 1 0.000703111 -0.000425748 -0.000124048 9 6 -0.001186020 -0.000864135 0.002503989 10 1 -0.000269775 -0.001303492 0.000275331 11 1 0.000973038 0.000661219 0.000284941 12 6 -0.000331349 0.000620712 0.000944653 13 1 -0.000278714 -0.000533176 0.002703180 14 1 -0.000691505 0.000339261 0.000058274 15 6 -0.002019806 0.002118648 0.001788656 16 6 -0.000602826 0.001158701 -0.003113606 17 6 -0.000025554 -0.003238472 0.007728989 18 8 0.001262009 0.001189071 -0.002077301 19 8 -0.000354433 0.000646404 0.001121160 20 6 -0.000531988 -0.002122327 -0.003045298 21 1 -0.000438890 0.000936007 -0.001996651 22 8 -0.000658974 0.000038341 0.000934327 23 1 0.000255995 -0.001491593 0.000486452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453764 RMS 0.002611485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008581223 RMS 0.001439200 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 --- -0.10567 0.00143 0.00410 0.00679 0.00829 Eigenvalues --- 0.01162 0.01304 0.01667 0.01904 0.02121 Eigenvalues --- 0.02366 0.02852 0.03139 0.03299 0.03516 Eigenvalues --- 0.03666 0.03692 0.03727 0.03872 0.03896 Eigenvalues --- 0.04168 0.04200 0.04600 0.04722 0.05851 Eigenvalues --- 0.06600 0.07036 0.07292 0.07353 0.07956 Eigenvalues --- 0.09067 0.09766 0.10103 0.12080 0.12796 Eigenvalues --- 0.13651 0.14583 0.15943 0.16743 0.27000 Eigenvalues --- 0.28824 0.30278 0.31606 0.31911 0.32039 Eigenvalues --- 0.32243 0.32369 0.33013 0.33371 0.34018 Eigenvalues --- 0.35191 0.37266 0.37916 0.38701 0.39184 Eigenvalues --- 0.40465 0.41175 0.47043 0.49409 0.55876 Eigenvalues --- 0.73935 1.28766 1.29720 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.61462 0.49907 0.21327 -0.19951 -0.18511 D70 R18 D73 D74 D75 1 -0.13979 -0.13604 -0.12443 0.12000 0.11592 RFO step: Lambda0=1.945863340D-04 Lambda=-2.60795901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03911941 RMS(Int)= 0.00080429 Iteration 2 RMS(Cart)= 0.00096816 RMS(Int)= 0.00015945 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00015945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00366 0.00000 0.00199 0.00211 2.63382 R2 2.64675 -0.00858 0.00000 -0.00808 -0.00785 2.63889 R3 2.07505 0.00080 0.00000 0.00263 0.00263 2.07768 R4 2.08276 0.00070 0.00000 -0.00005 -0.00005 2.08271 R5 2.81393 0.00127 0.00000 0.00098 0.00095 2.81489 R6 4.14028 -0.00187 0.00000 -0.01804 -0.01805 4.12223 R7 2.65647 -0.00565 0.00000 -0.02166 -0.02156 2.63491 R8 2.08692 -0.00114 0.00000 -0.00358 -0.00358 2.08334 R9 2.81483 0.00269 0.00000 0.00333 0.00321 2.81804 R10 3.99269 -0.00112 0.00000 0.06686 0.06684 4.05953 R11 2.07420 0.00034 0.00000 0.00343 0.00343 2.07763 R12 2.12466 -0.00113 0.00000 -0.00098 -0.00098 2.12369 R13 2.12964 -0.00011 0.00000 -0.00113 -0.00113 2.12851 R14 2.87688 -0.00007 0.00000 -0.00084 -0.00100 2.87588 R15 2.12637 -0.00092 0.00000 -0.00200 -0.00200 2.12437 R16 2.12676 -0.00006 0.00000 0.00078 0.00078 2.12754 R17 2.82244 -0.00028 0.00000 -0.00547 -0.00550 2.81694 R18 2.67124 0.00203 0.00000 -0.00445 -0.00438 2.66687 R19 2.07052 -0.00107 0.00000 -0.00547 -0.00547 2.06505 R20 2.65922 0.00085 0.00000 0.00337 0.00322 2.66244 R21 2.30632 0.00071 0.00000 0.00026 0.00026 2.30658 R22 2.81054 -0.00131 0.00000 -0.00156 -0.00144 2.80909 R23 2.06025 0.00052 0.00000 0.00310 0.00310 2.06335 R24 2.66277 0.00160 0.00000 0.00279 0.00273 2.66549 R25 2.30744 -0.00050 0.00000 -0.00084 -0.00084 2.30660 A1 2.05496 0.00099 0.00000 0.00889 0.00868 2.06363 A2 2.09588 0.00114 0.00000 0.00982 0.00984 2.10572 A3 2.11489 -0.00198 0.00000 -0.01467 -0.01471 2.10018 A4 2.09171 0.00129 0.00000 0.00752 0.00756 2.09927 A5 2.11055 -0.00176 0.00000 -0.01787 -0.01790 2.09265 A6 1.62679 -0.00386 0.00000 -0.01548 -0.01531 1.61148 A7 2.01795 0.00025 0.00000 0.00673 0.00667 2.02463 A8 1.70651 -0.00014 0.00000 -0.00146 -0.00154 1.70497 A9 1.71312 0.00472 0.00000 0.02690 0.02679 1.73991 A10 2.09170 0.00009 0.00000 0.01021 0.01020 2.10190 A11 2.06850 -0.00053 0.00000 0.00804 0.00750 2.07600 A12 1.67836 -0.00250 0.00000 -0.03638 -0.03628 1.64208 A13 2.02870 0.00001 0.00000 -0.00375 -0.00377 2.02492 A14 1.69364 -0.00026 0.00000 0.00720 0.00732 1.70095 A15 1.74849 0.00380 0.00000 -0.00178 -0.00178 1.74671 A16 2.04864 0.00206 0.00000 0.00931 0.00914 2.05778 A17 2.09637 0.00044 0.00000 0.00684 0.00693 2.10330 A18 2.12397 -0.00238 0.00000 -0.01462 -0.01458 2.10939 A19 1.93053 0.00100 0.00000 -0.00534 -0.00502 1.92552 A20 1.86348 -0.00015 0.00000 0.00411 0.00424 1.86771 A21 1.97076 -0.00005 0.00000 0.00891 0.00812 1.97889 A22 1.86261 -0.00029 0.00000 -0.00170 -0.00180 1.86081 A23 1.93150 -0.00091 0.00000 -0.00786 -0.00765 1.92385 A24 1.90024 0.00040 0.00000 0.00190 0.00209 1.90233 A25 1.97522 -0.00141 0.00000 0.00561 0.00494 1.98016 A26 1.92085 0.00105 0.00000 0.00254 0.00268 1.92353 A27 1.88363 0.00061 0.00000 -0.00452 -0.00427 1.87936 A28 1.91610 0.00031 0.00000 0.00124 0.00145 1.91755 A29 1.91212 0.00020 0.00000 -0.00428 -0.00411 1.90801 A30 1.85155 -0.00071 0.00000 -0.00119 -0.00128 1.85027 A31 1.74920 0.00248 0.00000 0.00869 0.00874 1.75794 A32 1.89980 -0.00086 0.00000 -0.00933 -0.00960 1.89020 A33 1.58744 -0.00086 0.00000 -0.01756 -0.01760 1.56984 A34 1.85751 -0.00001 0.00000 0.00481 0.00492 1.86243 A35 2.08075 -0.00062 0.00000 0.01431 0.01433 2.09508 A36 2.19627 0.00033 0.00000 -0.00666 -0.00701 2.18926 A37 1.90847 -0.00028 0.00000 -0.00284 -0.00313 1.90533 A38 2.34860 -0.00010 0.00000 0.00274 0.00280 2.35141 A39 2.02576 0.00037 0.00000 0.00058 0.00064 2.02641 A40 1.84283 -0.00009 0.00000 0.01567 0.01532 1.85815 A41 1.69509 0.00190 0.00000 0.03317 0.03314 1.72824 A42 1.57386 -0.00027 0.00000 -0.00854 -0.00833 1.56553 A43 1.87038 0.00030 0.00000 0.00068 0.00026 1.87064 A44 2.22180 -0.00058 0.00000 -0.01671 -0.01678 2.20502 A45 2.10425 -0.00032 0.00000 0.00014 -0.00014 2.10411 A46 1.88103 0.00024 0.00000 0.00224 0.00184 1.88288 A47 1.90418 -0.00022 0.00000 -0.00155 -0.00156 1.90262 A48 2.35369 -0.00007 0.00000 0.00066 0.00065 2.35434 A49 2.02519 0.00028 0.00000 0.00099 0.00099 2.02618 D1 -2.93747 0.00034 0.00000 -0.00462 -0.00464 -2.94211 D2 0.59418 0.00093 0.00000 0.00460 0.00454 0.59872 D3 -1.17714 -0.00191 0.00000 -0.01428 -0.01440 -1.19155 D4 0.00686 0.00095 0.00000 0.01626 0.01641 0.02327 D5 -2.74468 0.00154 0.00000 0.02548 0.02559 -2.71909 D6 1.76718 -0.00130 0.00000 0.00660 0.00665 1.77383 D7 -0.00757 -0.00001 0.00000 -0.00111 -0.00121 -0.00878 D8 2.95677 0.00050 0.00000 0.00684 0.00686 2.96363 D9 -2.94964 -0.00101 0.00000 -0.02519 -0.02510 -2.97473 D10 0.01471 -0.00050 0.00000 -0.01724 -0.01704 -0.00233 D11 -0.48965 0.00023 0.00000 -0.03854 -0.03839 -0.52804 D12 -2.64068 0.00006 0.00000 -0.04609 -0.04590 -2.68658 D13 1.62932 0.00000 0.00000 -0.04350 -0.04341 1.58591 D14 3.02640 0.00055 0.00000 -0.03015 -0.03008 2.99632 D15 0.87538 0.00038 0.00000 -0.03770 -0.03759 0.83779 D16 -1.13781 0.00033 0.00000 -0.03512 -0.03510 -1.17291 D17 1.23349 -0.00182 0.00000 -0.04429 -0.04444 1.18905 D18 -0.91754 -0.00199 0.00000 -0.05184 -0.05194 -0.96949 D19 -2.93073 -0.00204 0.00000 -0.04926 -0.04946 -2.98019 D20 1.12281 -0.00102 0.00000 -0.02962 -0.02998 1.09283 D21 3.04438 -0.00007 0.00000 -0.01384 -0.01380 3.03058 D22 -1.12951 -0.00029 0.00000 -0.01237 -0.01254 -1.14205 D23 -3.05355 -0.00047 0.00000 -0.02515 -0.02535 -3.07890 D24 -1.13198 0.00048 0.00000 -0.00937 -0.00917 -1.14115 D25 0.97732 0.00026 0.00000 -0.00789 -0.00791 0.96940 D26 -1.00426 0.00083 0.00000 -0.01238 -0.01247 -1.01673 D27 0.91731 0.00178 0.00000 0.00340 0.00371 0.92102 D28 3.02660 0.00156 0.00000 0.00487 0.00497 3.03157 D29 2.95845 0.00027 0.00000 -0.00269 -0.00277 2.95567 D30 -0.00291 -0.00056 0.00000 -0.01315 -0.01320 -0.01611 D31 -0.65270 -0.00073 0.00000 0.03017 0.03036 -0.62235 D32 2.66912 -0.00157 0.00000 0.01971 0.01993 2.68906 D33 1.18216 0.00208 0.00000 0.00863 0.00865 1.19081 D34 -1.77920 0.00124 0.00000 -0.00183 -0.00177 -1.78097 D35 2.88222 -0.00003 0.00000 -0.07446 -0.07452 2.80770 D36 -1.38086 0.00006 0.00000 -0.07691 -0.07688 -1.45773 D37 0.70689 0.00043 0.00000 -0.06663 -0.06661 0.64028 D38 -0.71225 -0.00097 0.00000 -0.03919 -0.03927 -0.75152 D39 1.30786 -0.00088 0.00000 -0.04165 -0.04162 1.26624 D40 -2.88758 -0.00051 0.00000 -0.03137 -0.03135 -2.91893 D41 1.08785 0.00081 0.00000 -0.03298 -0.03293 1.05492 D42 3.10796 0.00090 0.00000 -0.03543 -0.03529 3.07267 D43 -1.08748 0.00128 0.00000 -0.02515 -0.02502 -1.11250 D44 -2.88460 -0.00141 0.00000 -0.03928 -0.03921 -2.92381 D45 -0.93994 -0.00062 0.00000 -0.03321 -0.03316 -0.97310 D46 1.30526 -0.00090 0.00000 -0.05118 -0.05106 1.25420 D47 1.28365 -0.00093 0.00000 -0.04360 -0.04361 1.24003 D48 -3.05489 -0.00013 0.00000 -0.03753 -0.03756 -3.09244 D49 -0.80969 -0.00041 0.00000 -0.05549 -0.05546 -0.86515 D50 -0.78180 -0.00177 0.00000 -0.04121 -0.04123 -0.82303 D51 1.16286 -0.00097 0.00000 -0.03515 -0.03518 1.12768 D52 -2.87513 -0.00125 0.00000 -0.05311 -0.05308 -2.92821 D53 -0.14201 0.00051 0.00000 0.06893 0.06901 -0.07300 D54 2.01164 0.00110 0.00000 0.07717 0.07716 2.08880 D55 -2.24485 0.00053 0.00000 0.07399 0.07408 -2.17077 D56 -2.31681 -0.00007 0.00000 0.07537 0.07549 -2.24132 D57 -0.16317 0.00052 0.00000 0.08361 0.08364 -0.07952 D58 1.86353 -0.00005 0.00000 0.08043 0.08056 1.94409 D59 1.92442 0.00056 0.00000 0.08083 0.08082 2.00524 D60 -2.20512 0.00115 0.00000 0.08906 0.08897 -2.11615 D61 -0.17842 0.00058 0.00000 0.08588 0.08589 -0.09253 D62 1.95429 0.00049 0.00000 0.02297 0.02279 1.97707 D63 -1.21804 0.00041 0.00000 0.04361 0.04352 -1.17452 D64 -0.02307 0.00044 0.00000 0.02814 0.02816 0.00509 D65 3.08780 0.00036 0.00000 0.04877 0.04889 3.13668 D66 -2.63758 0.00078 0.00000 0.01103 0.01085 -2.62673 D67 0.47328 0.00070 0.00000 0.03166 0.03158 0.50486 D68 -0.10201 -0.00047 0.00000 0.03185 0.03193 -0.07008 D69 -1.89551 -0.00265 0.00000 -0.01101 -0.01097 -1.90648 D70 1.68702 -0.00117 0.00000 0.02603 0.02587 1.71289 D71 1.76945 0.00199 0.00000 0.04001 0.04003 1.80948 D72 -0.02405 -0.00019 0.00000 -0.00286 -0.00287 -0.02692 D73 -2.72471 0.00129 0.00000 0.03418 0.03397 -2.69073 D74 -1.94439 0.00123 0.00000 0.06720 0.06723 -1.87716 D75 2.54529 -0.00094 0.00000 0.02433 0.02433 2.56962 D76 -0.15536 0.00054 0.00000 0.06137 0.06117 -0.09420 D77 0.06295 -0.00055 0.00000 -0.04272 -0.04274 0.02021 D78 -3.05427 -0.00047 0.00000 -0.05914 -0.05920 -3.11347 D79 -1.83486 -0.00083 0.00000 -0.05253 -0.05250 -1.88736 D80 1.32522 -0.00048 0.00000 -0.06005 -0.05996 1.26527 D81 0.06377 -0.00016 0.00000 -0.02333 -0.02335 0.04042 D82 -3.05933 0.00019 0.00000 -0.03085 -0.03081 -3.09014 D83 2.80007 -0.00161 0.00000 -0.06250 -0.06269 2.73738 D84 -0.32303 -0.00126 0.00000 -0.07002 -0.07015 -0.39318 D85 -0.07794 0.00042 0.00000 0.04085 0.04090 -0.03704 D86 3.04906 0.00014 0.00000 0.04679 0.04678 3.09585 Item Value Threshold Converged? Maximum Force 0.008581 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.194194 0.001800 NO RMS Displacement 0.039092 0.001200 NO Predicted change in Energy=-1.436428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.423411 0.582728 -0.207380 2 6 0 -2.080006 0.405513 0.118848 3 6 0 -3.063784 2.928653 0.082265 4 6 0 -3.931275 1.883308 -0.232198 5 1 0 -4.020647 -0.254081 -0.597095 6 1 0 -4.931079 2.084368 -0.642962 7 1 0 -3.364202 3.975043 -0.091584 8 1 0 -1.595980 -0.573105 -0.031811 9 6 0 -2.021378 2.712186 1.126456 10 1 0 -1.205479 3.478747 1.028305 11 1 0 -2.512484 2.890464 2.124314 12 6 0 -1.430693 1.309759 1.108578 13 1 0 -0.324134 1.363680 0.917845 14 1 0 -1.548016 0.843146 2.126438 15 6 0 -1.876737 2.681086 -1.690990 16 6 0 -0.699849 3.533255 -1.358116 17 6 0 -1.414111 1.348457 -1.732073 18 8 0 0.437622 2.714714 -1.212659 19 8 0 -0.523180 4.730888 -1.202228 20 6 0 0.047535 1.382621 -1.463502 21 1 0 -1.854772 0.527884 -2.301871 22 8 0 0.936322 0.546849 -1.425971 23 1 0 -2.693334 3.087110 -2.293050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393759 0.000000 3 C 2.390940 2.708393 0.000000 4 C 1.396442 2.394641 1.394337 0.000000 5 H 1.099463 2.171112 3.392184 2.170154 0.000000 6 H 2.172031 3.395221 2.173836 1.099436 2.509847 7 H 3.394808 3.799340 1.102455 2.171797 4.309519 8 H 2.169396 1.102122 3.798654 3.395250 2.510047 9 C 2.877396 2.517827 1.491242 2.486099 3.970698 10 H 3.851372 3.322149 2.156593 3.400627 4.949859 11 H 3.404737 3.222408 2.115504 2.929247 4.423663 12 C 2.496245 1.489574 2.518159 2.894745 3.473150 13 H 3.388440 2.153965 3.263896 3.821528 4.310035 14 H 3.005267 2.122488 3.290218 3.510702 3.838678 15 C 2.999401 2.914629 2.148209 2.643038 3.795809 16 C 4.177032 3.724114 2.833449 3.798965 5.094190 17 C 2.635966 2.181391 2.917236 2.978558 3.263485 18 O 4.523663 3.666575 3.739311 4.554098 5.391552 19 O 5.158323 4.783076 3.369368 4.545854 6.119508 20 C 3.776922 2.825775 3.802621 4.194965 4.469851 21 H 2.617352 2.434253 3.592981 3.229951 2.865091 22 O 4.526977 3.391855 4.893733 5.186976 5.089212 23 H 3.339905 3.658467 2.409246 2.688634 3.975121 6 7 8 9 10 6 H 0.000000 7 H 2.516699 0.000000 8 H 4.307964 4.880147 0.000000 9 C 3.462854 2.209436 3.509371 0.000000 10 H 4.314803 2.482045 4.206404 1.123806 0.000000 11 H 3.762607 2.609969 4.181527 1.126361 1.804321 12 C 3.990064 3.504652 2.207483 1.521851 2.182126 13 H 4.917260 4.132817 2.504111 2.177757 2.294009 14 H 4.544813 4.245813 2.581880 2.171945 2.875694 15 C 3.283815 2.538696 3.663531 2.821328 2.912287 16 C 4.529241 2.982961 4.407304 2.931500 2.440008 17 C 3.754570 3.659647 2.572230 3.224860 3.493043 18 O 5.435517 4.159220 4.042239 3.393840 2.881917 19 O 5.171694 3.142649 5.536526 3.426737 2.647389 20 C 5.094344 4.499196 2.928437 3.571559 3.488967 21 H 3.826002 4.364248 2.536203 4.068460 4.496582 22 O 6.115837 5.659295 3.100086 4.466717 4.382557 23 H 2.955637 2.466768 4.440109 3.505013 3.660395 11 12 13 14 15 11 H 0.000000 12 C 2.168092 0.000000 13 H 2.928398 1.124170 0.000000 14 H 2.263120 1.125847 1.797092 0.000000 15 C 3.873572 3.149138 3.309404 4.249569 0.000000 16 C 3.978209 3.400389 3.166736 4.483100 1.490658 17 C 4.296037 2.840963 2.865370 3.893762 1.411245 18 O 4.457511 3.294335 2.635264 4.312203 2.363512 19 O 4.290731 4.227000 3.984021 5.219659 2.504535 20 C 4.658295 2.967501 2.410251 3.965411 2.332507 21 H 5.060187 3.524533 3.661691 4.450103 2.238289 22 O 5.476433 3.550878 2.783781 4.345036 3.540975 23 H 4.425436 4.040336 4.346627 5.087141 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.328810 0.000000 18 O 1.408903 2.359103 0.000000 19 O 1.220589 3.537702 2.233429 0.000000 20 C 2.279236 1.486508 1.410519 3.406593 0.000000 21 H 3.355112 1.091875 3.350176 4.543963 2.247713 22 O 3.405919 2.502161 2.234691 4.436935 1.220600 23 H 2.246582 2.230252 3.332988 2.932826 3.332536 21 22 23 21 H 0.000000 22 O 2.925366 0.000000 23 H 2.693121 4.514328 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 -2.266915 -0.852300 -0.599568 2 6 0 -1.290570 -1.389216 0.237711 3 6 0 -1.447561 1.306036 0.022394 4 6 0 -2.345976 0.537009 -0.716270 5 1 0 -2.843590 -1.499971 -1.275428 6 1 0 -2.982869 0.997209 -1.485258 7 1 0 -1.352417 2.388121 -0.165879 8 1 0 -1.071238 -2.469045 0.214538 9 6 0 -1.046186 0.840660 1.381117 10 1 0 -0.092652 1.342797 1.699822 11 1 0 -1.845635 1.183851 2.096512 12 6 0 -0.904790 -0.671083 1.484422 13 1 0 0.147737 -0.937307 1.776091 14 1 0 -1.562792 -1.050841 2.315294 15 6 0 0.263644 0.674104 -1.112173 16 6 0 1.369963 1.171430 -0.245693 17 6 0 0.322858 -0.735454 -1.076790 18 8 0 2.072234 0.071296 0.284901 19 8 0 1.778869 2.275518 0.076213 20 6 0 1.482753 -1.104907 -0.223647 21 1 0 -0.037744 -1.417759 -1.849201 22 8 0 2.010961 -2.155253 0.104432 23 1 0 -0.078633 1.272776 -1.959877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227962 0.8783632 0.6737798 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 470.4804945122 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.008514 0.007082 0.004238 Ang= -1.36 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) = -0.501497438736E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.002016038 0.000877780 -0.001056613 2 6 0.001602946 0.000135837 -0.000642670 3 6 0.002457483 0.001979029 0.000514762 4 6 -0.000948714 -0.002810874 -0.001380377 5 1 -0.000206351 -0.000181928 0.000182194 6 1 -0.000008902 -0.000121614 0.000068771 7 1 0.000157906 -0.000022748 0.000278032 8 1 0.000358247 0.000032856 0.000028393 9 6 -0.000586809 0.000295344 0.000047045 10 1 -0.000057319 -0.000360489 -0.000016314 11 1 0.000421015 0.000447828 0.000102481 12 6 0.000860497 0.000062307 -0.000234874 13 1 0.000192835 -0.000171795 -0.000120921 14 1 -0.000565003 -0.000005420 -0.000067930 15 6 0.000130932 0.000510573 0.000231432 16 6 -0.000234917 0.000318320 -0.000916561 17 6 -0.000520918 -0.001630868 0.002815194 18 8 -0.000210113 -0.000229129 -0.000411861 19 8 -0.000045134 -0.000055674 0.000226987 20 6 0.000075286 0.000121491 0.000439840 21 1 0.000166454 0.000367266 -0.000932716 22 8 -0.000310082 0.000166953 0.000504883 23 1 -0.000713303 0.000274956 0.000340821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815194 RMS 0.000827380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835434 RMS 0.000377568 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 21 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 --- -0.10141 -0.00001 0.00384 0.00700 0.00812 Eigenvalues --- 0.01213 0.01384 0.01666 0.01904 0.02110 Eigenvalues --- 0.02385 0.02828 0.03132 0.03299 0.03520 Eigenvalues --- 0.03667 0.03716 0.03775 0.03842 0.03889 Eigenvalues --- 0.04155 0.04201 0.04657 0.04712 0.05829 Eigenvalues --- 0.06602 0.07030 0.07270 0.07311 0.08032 Eigenvalues --- 0.09064 0.09714 0.10079 0.12051 0.12793 Eigenvalues --- 0.13669 0.14650 0.15999 0.16754 0.26999 Eigenvalues --- 0.28864 0.30291 0.31606 0.31912 0.32039 Eigenvalues --- 0.32244 0.32369 0.33014 0.33376 0.34034 Eigenvalues --- 0.35203 0.37281 0.37930 0.38711 0.39193 Eigenvalues --- 0.40477 0.41201 0.47097 0.49445 0.55944 Eigenvalues --- 0.73963 1.28768 1.29722 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.61555 0.49498 0.21338 -0.19393 -0.18305 D70 R18 D73 D75 D83 1 -0.14311 -0.13587 -0.12419 0.12150 0.11552 RFO step: Lambda0=7.986234104D-05 Lambda=-1.33941675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10522570 RMS(Int)= 0.00473016 Iteration 2 RMS(Cart)= 0.00626307 RMS(Int)= 0.00138903 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00138897 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63382 0.00179 0.00000 0.00754 0.00884 2.64266 R2 2.63889 -0.00096 0.00000 -0.00104 0.00142 2.64031 R3 2.07768 0.00019 0.00000 -0.00102 -0.00102 2.07667 R4 2.08271 0.00012 0.00000 -0.00019 -0.00019 2.08252 R5 2.81489 0.00010 0.00000 0.00179 0.00122 2.81611 R6 4.12223 -0.00171 0.00000 -0.07519 -0.07511 4.04712 R7 2.63491 0.00284 0.00000 0.00817 0.00919 2.64410 R8 2.08334 -0.00011 0.00000 -0.00018 -0.00018 2.08316 R9 2.81804 -0.00007 0.00000 -0.01237 -0.01316 2.80488 R10 4.05953 -0.00111 0.00000 0.12920 0.12867 4.18820 R11 2.07763 -0.00004 0.00000 -0.00082 -0.00082 2.07682 R12 2.12369 -0.00029 0.00000 0.00130 0.00130 2.12499 R13 2.12851 -0.00002 0.00000 -0.00078 -0.00078 2.12773 R14 2.87588 0.00037 0.00000 0.00258 0.00087 2.87676 R15 2.12437 0.00020 0.00000 0.00185 0.00185 2.12622 R16 2.12754 0.00000 0.00000 0.00001 0.00001 2.12755 R17 2.81694 -0.00041 0.00000 -0.00949 -0.00925 2.80769 R18 2.66687 0.00074 0.00000 0.00106 -0.00041 2.66646 R19 2.06505 0.00045 0.00000 -0.00005 -0.00005 2.06500 R20 2.66244 -0.00005 0.00000 0.00213 0.00297 2.66541 R21 2.30658 -0.00003 0.00000 -0.00012 -0.00012 2.30646 R22 2.80909 -0.00019 0.00000 0.01033 0.00970 2.81879 R23 2.06335 0.00014 0.00000 0.00318 0.00318 2.06653 R24 2.66549 -0.00020 0.00000 -0.00658 -0.00629 2.65920 R25 2.30660 -0.00032 0.00000 -0.00055 -0.00055 2.30605 A1 2.06363 -0.00031 0.00000 -0.00872 -0.00997 2.05366 A2 2.10572 0.00018 0.00000 0.00152 0.00207 2.10779 A3 2.10018 0.00015 0.00000 0.01067 0.01112 2.11130 A4 2.09927 -0.00003 0.00000 0.00682 0.00760 2.10687 A5 2.09265 0.00030 0.00000 -0.00209 -0.00204 2.09062 A6 1.61148 -0.00006 0.00000 0.04264 0.04060 1.65207 A7 2.02463 -0.00021 0.00000 -0.01155 -0.01243 2.01220 A8 1.70497 0.00014 0.00000 -0.00165 -0.00038 1.70460 A9 1.73991 -0.00024 0.00000 -0.02375 -0.02373 1.71618 A10 2.10190 0.00006 0.00000 -0.00424 -0.00366 2.09824 A11 2.07600 0.00015 0.00000 0.02771 0.02629 2.10229 A12 1.64208 -0.00033 0.00000 -0.04718 -0.04861 1.59347 A13 2.02492 -0.00013 0.00000 0.00234 0.00118 2.02610 A14 1.70095 0.00006 0.00000 0.00956 0.01129 1.71224 A15 1.74671 0.00010 0.00000 -0.02299 -0.02286 1.72385 A16 2.05778 0.00003 0.00000 0.01289 0.01139 2.06917 A17 2.10330 -0.00012 0.00000 -0.00943 -0.00876 2.09454 A18 2.10939 0.00012 0.00000 -0.00129 -0.00061 2.10878 A19 1.92552 0.00012 0.00000 -0.00429 -0.00367 1.92185 A20 1.86771 0.00022 0.00000 0.01332 0.01363 1.88135 A21 1.97889 -0.00024 0.00000 0.00610 0.00428 1.98317 A22 1.86081 -0.00017 0.00000 -0.01619 -0.01639 1.84442 A23 1.92385 -0.00004 0.00000 -0.00966 -0.01017 1.91368 A24 1.90233 0.00011 0.00000 0.01025 0.01166 1.91399 A25 1.98016 0.00030 0.00000 0.00500 0.00329 1.98346 A26 1.92353 -0.00020 0.00000 -0.01253 -0.01196 1.91156 A27 1.87936 -0.00021 0.00000 -0.00978 -0.00932 1.87004 A28 1.91755 0.00004 0.00000 0.00716 0.00680 1.92435 A29 1.90801 -0.00014 0.00000 -0.01046 -0.00907 1.89895 A30 1.85027 0.00020 0.00000 0.02141 0.02114 1.87141 A31 1.75794 -0.00012 0.00000 -0.04065 -0.03850 1.71943 A32 1.89020 -0.00021 0.00000 -0.03923 -0.04357 1.84662 A33 1.56984 0.00011 0.00000 -0.02348 -0.02055 1.54929 A34 1.86243 0.00010 0.00000 0.00905 0.00821 1.87063 A35 2.09508 -0.00020 0.00000 -0.00945 -0.01220 2.08288 A36 2.18926 0.00020 0.00000 0.05520 0.05314 2.24240 A37 1.90533 -0.00014 0.00000 -0.00190 -0.00247 1.90286 A38 2.35141 0.00008 0.00000 0.00443 0.00460 2.35601 A39 2.02641 0.00006 0.00000 -0.00234 -0.00219 2.02422 A40 1.85815 0.00039 0.00000 0.04684 0.04216 1.90032 A41 1.72824 -0.00021 0.00000 0.01617 0.01826 1.74649 A42 1.56553 -0.00005 0.00000 -0.01473 -0.01273 1.55280 A43 1.87064 -0.00024 0.00000 -0.00901 -0.00883 1.86181 A44 2.20502 -0.00004 0.00000 -0.01165 -0.01248 2.19254 A45 2.10411 0.00022 0.00000 -0.00102 -0.00117 2.10293 A46 1.88288 0.00026 0.00000 0.00143 0.00077 1.88365 A47 1.90262 0.00002 0.00000 0.00401 0.00219 1.90480 A48 2.35434 0.00002 0.00000 -0.00325 -0.00245 2.35189 A49 2.02618 -0.00004 0.00000 -0.00055 0.00023 2.02641 D1 -2.94211 -0.00010 0.00000 -0.01748 -0.01727 -2.95938 D2 0.59872 -0.00023 0.00000 0.00468 0.00477 0.60349 D3 -1.19155 0.00003 0.00000 0.00722 0.00848 -1.18307 D4 0.02327 0.00007 0.00000 0.00579 0.00565 0.02891 D5 -2.71909 -0.00006 0.00000 0.02795 0.02769 -2.69140 D6 1.77383 0.00020 0.00000 0.03049 0.03140 1.80523 D7 -0.00878 -0.00004 0.00000 -0.00783 -0.00755 -0.01632 D8 2.96363 0.00012 0.00000 0.00644 0.00628 2.96991 D9 -2.97473 -0.00021 0.00000 -0.03007 -0.02956 -3.00429 D10 -0.00233 -0.00005 0.00000 -0.01580 -0.01573 -0.01806 D11 -0.52804 0.00010 0.00000 -0.06622 -0.06672 -0.59476 D12 -2.68658 -0.00002 0.00000 -0.06968 -0.06885 -2.75543 D13 1.58591 -0.00004 0.00000 -0.08308 -0.08252 1.50339 D14 2.99632 -0.00006 0.00000 -0.04894 -0.05013 2.94620 D15 0.83779 -0.00018 0.00000 -0.05240 -0.05226 0.78553 D16 -1.17291 -0.00020 0.00000 -0.06580 -0.06592 -1.23884 D17 1.18905 -0.00004 0.00000 -0.03077 -0.03372 1.15533 D18 -0.96949 -0.00016 0.00000 -0.03422 -0.03585 -1.00534 D19 -2.98019 -0.00017 0.00000 -0.04763 -0.04951 -3.02970 D20 1.09283 0.00023 0.00000 -0.12916 -0.13169 0.96114 D21 3.03058 0.00001 0.00000 -0.11950 -0.12105 2.90953 D22 -1.14205 0.00020 0.00000 -0.12178 -0.12306 -1.26511 D23 -3.07890 0.00020 0.00000 -0.11468 -0.11606 3.08823 D24 -1.14115 -0.00002 0.00000 -0.10503 -0.10541 -1.24656 D25 0.96940 0.00018 0.00000 -0.10731 -0.10743 0.86198 D26 -1.01673 -0.00003 0.00000 -0.13298 -0.13465 -1.15138 D27 0.92102 -0.00025 0.00000 -0.12333 -0.12400 0.79702 D28 3.03157 -0.00006 0.00000 -0.12560 -0.12602 2.90556 D29 2.95567 0.00003 0.00000 -0.00362 -0.00361 2.95206 D30 -0.01611 -0.00011 0.00000 -0.01712 -0.01674 -0.03285 D31 -0.62235 0.00019 0.00000 0.06346 0.06409 -0.55826 D32 2.68906 0.00005 0.00000 0.04996 0.05095 2.74001 D33 1.19081 0.00015 0.00000 0.01486 0.01313 1.20394 D34 -1.78097 0.00000 0.00000 0.00136 -0.00001 -1.78098 D35 2.80770 -0.00033 0.00000 -0.13335 -0.13449 2.67321 D36 -1.45773 -0.00035 0.00000 -0.14734 -0.14826 -1.60600 D37 0.64028 -0.00020 0.00000 -0.12182 -0.12144 0.51884 D38 -0.75152 -0.00014 0.00000 -0.07116 -0.07100 -0.82251 D39 1.26624 -0.00016 0.00000 -0.08514 -0.08477 1.18147 D40 -2.91893 -0.00001 0.00000 -0.05962 -0.05794 -2.97688 D41 1.05492 -0.00005 0.00000 -0.07197 -0.07009 0.98483 D42 3.07267 -0.00007 0.00000 -0.08595 -0.08386 2.98881 D43 -1.11250 0.00008 0.00000 -0.06044 -0.05703 -1.16953 D44 -2.92381 -0.00021 0.00000 -0.11357 -0.11259 -3.03639 D45 -0.97310 -0.00022 0.00000 -0.13430 -0.13196 -1.10506 D46 1.25420 -0.00002 0.00000 -0.09424 -0.09300 1.16120 D47 1.24003 -0.00021 0.00000 -0.10151 -0.10127 1.13876 D48 -3.09244 -0.00022 0.00000 -0.12224 -0.12065 3.07009 D49 -0.86515 -0.00002 0.00000 -0.08217 -0.08168 -0.94683 D50 -0.82303 -0.00012 0.00000 -0.10094 -0.09988 -0.92290 D51 1.12768 -0.00013 0.00000 -0.12167 -0.11925 1.00843 D52 -2.92821 0.00007 0.00000 -0.08161 -0.08028 -3.00849 D53 -0.07300 -0.00010 0.00000 0.11416 0.11410 0.04110 D54 2.08880 -0.00011 0.00000 0.10687 0.10601 2.19481 D55 -2.17077 0.00008 0.00000 0.13071 0.13013 -2.04064 D56 -2.24132 -0.00006 0.00000 0.12278 0.12360 -2.11772 D57 -0.07952 -0.00007 0.00000 0.11548 0.11552 0.03599 D58 1.94409 0.00012 0.00000 0.13933 0.13964 2.08373 D59 2.00524 0.00011 0.00000 0.14186 0.14244 2.14768 D60 -2.11615 0.00010 0.00000 0.13456 0.13435 -1.98180 D61 -0.09253 0.00029 0.00000 0.15840 0.15847 0.06594 D62 1.97707 -0.00039 0.00000 -0.07903 -0.08234 1.89473 D63 -1.17452 -0.00003 0.00000 -0.05294 -0.05612 -1.23064 D64 0.00509 -0.00013 0.00000 -0.02252 -0.02227 -0.01718 D65 3.13668 0.00022 0.00000 0.00356 0.00395 3.14063 D66 -2.62673 -0.00038 0.00000 -0.13368 -0.13167 -2.75840 D67 0.50486 -0.00003 0.00000 -0.10760 -0.10545 0.39941 D68 -0.07008 0.00024 0.00000 0.15512 0.15473 0.08466 D69 -1.90648 0.00041 0.00000 0.12179 0.12060 -1.78588 D70 1.71289 0.00048 0.00000 0.16847 0.16607 1.87896 D71 1.80948 0.00006 0.00000 0.09652 0.09721 1.90669 D72 -0.02692 0.00022 0.00000 0.06320 0.06307 0.03615 D73 -2.69073 0.00030 0.00000 0.10987 0.10854 -2.58219 D74 -1.87716 0.00018 0.00000 0.18995 0.19331 -1.68385 D75 2.56962 0.00034 0.00000 0.15662 0.15918 2.72879 D76 -0.09420 0.00041 0.00000 0.20329 0.20465 0.11045 D77 0.02021 -0.00002 0.00000 -0.03001 -0.03083 -0.01062 D78 -3.11347 -0.00030 0.00000 -0.05069 -0.05150 3.11822 D79 -1.88736 -0.00053 0.00000 -0.13874 -0.13490 -2.02226 D80 1.26527 -0.00041 0.00000 -0.16360 -0.16063 1.10464 D81 0.04042 -0.00025 0.00000 -0.08420 -0.08445 -0.04404 D82 -3.09014 -0.00013 0.00000 -0.10907 -0.11018 3.08286 D83 2.73738 -0.00039 0.00000 -0.13094 -0.13066 2.60672 D84 -0.39318 -0.00027 0.00000 -0.15581 -0.15639 -0.54957 D85 -0.03704 0.00015 0.00000 0.06945 0.07034 0.03330 D86 3.09585 0.00006 0.00000 0.08903 0.09066 -3.09667 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.637820 0.001800 NO RMS Displacement 0.105273 0.001200 NO Predicted change in Energy=-1.209013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.467097 0.597660 -0.241616 2 6 0 -2.121896 0.375284 0.069207 3 6 0 -3.034442 2.931886 0.136584 4 6 0 -3.929615 1.915822 -0.215606 5 1 0 -4.095043 -0.214302 -0.634088 6 1 0 -4.928229 2.155735 -0.606782 7 1 0 -3.311977 3.989368 -0.004504 8 1 0 -1.660853 -0.611332 -0.099551 9 6 0 -1.939113 2.667883 1.102836 10 1 0 -1.077114 3.363723 0.909820 11 1 0 -2.316768 2.929194 2.130869 12 6 0 -1.447083 1.227346 1.088703 13 1 0 -0.334068 1.197423 0.926655 14 1 0 -1.650037 0.764703 2.094842 15 6 0 -1.898723 2.653070 -1.746072 16 6 0 -0.777525 3.587184 -1.467066 17 6 0 -1.374821 1.344169 -1.688570 18 8 0 0.393844 2.839995 -1.224073 19 8 0 -0.663053 4.800057 -1.392771 20 6 0 0.065122 1.475247 -1.322000 21 1 0 -1.721253 0.492829 -2.281087 22 8 0 0.967391 0.687515 -1.088452 23 1 0 -2.770717 3.012816 -2.297717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398437 0.000000 3 C 2.403921 2.715418 0.000000 4 C 1.397193 2.392117 1.399199 0.000000 5 H 1.098924 2.176130 3.408418 2.177136 0.000000 6 H 2.166991 3.391530 2.177483 1.099003 2.512373 7 H 3.403522 3.805697 1.102360 2.173852 4.322084 8 H 2.178156 1.102021 3.807480 3.398125 2.523617 9 C 2.903120 2.521470 1.484280 2.503195 3.996490 10 H 3.832613 3.275511 2.148374 3.391130 4.928875 11 H 3.519658 3.287991 2.119490 3.022274 4.548496 12 C 2.499342 1.490220 2.516286 2.887591 3.472470 13 H 3.397122 2.146499 3.305237 3.840418 4.309735 14 H 2.964565 2.116010 3.232342 3.443794 3.792567 15 C 2.991303 2.921190 2.216300 2.647712 3.779174 16 C 4.203899 3.805755 2.845133 3.780908 5.113811 17 C 2.651144 2.141644 2.933662 3.003893 3.307623 18 O 4.571668 3.751843 3.689577 4.534688 5.461403 19 O 5.181502 4.883055 3.384151 4.513863 6.123558 20 C 3.796571 2.815745 3.722440 4.168469 4.542551 21 H 2.686708 2.387093 3.676764 3.341852 2.974478 22 O 4.515516 3.313813 4.748956 5.123598 5.162166 23 H 3.247379 3.602759 2.449882 2.623285 3.864685 6 7 8 9 10 6 H 0.000000 7 H 2.517384 0.000000 8 H 4.311577 4.888935 0.000000 9 C 3.481366 2.203924 3.503771 0.000000 10 H 4.311659 2.494400 4.142541 1.124495 0.000000 11 H 3.861697 2.583452 4.235602 1.125948 1.793465 12 C 3.981828 3.507377 2.199632 1.522314 2.175542 13 H 4.937216 4.186878 2.466789 2.183909 2.290252 14 H 4.469932 4.191391 2.590164 2.165580 2.913318 15 C 3.274635 2.610754 3.663869 2.849232 2.869465 16 C 4.474090 2.953690 4.503099 2.966276 2.406091 17 C 3.802054 3.685881 2.535899 3.140476 3.304370 18 O 5.401271 4.067126 4.171090 3.299517 2.644147 19 O 5.079562 3.098597 5.652536 3.521725 2.745256 20 C 5.090006 4.411507 2.971057 3.364397 3.138800 21 H 3.981614 4.465312 2.445797 4.028555 4.340373 22 O 6.094753 5.512728 3.093961 4.143834 3.916017 23 H 2.872056 2.550577 4.381573 3.517713 3.644135 11 12 13 14 15 11 H 0.000000 12 C 2.176867 0.000000 13 H 2.894868 1.125147 0.000000 14 H 2.265138 1.125853 1.812093 0.000000 15 C 3.909178 3.205092 3.422064 4.287236 0.000000 16 C 3.968293 3.542470 3.411379 4.627619 1.485764 17 C 4.241188 2.780668 2.818528 3.837412 1.411028 18 O 4.314048 3.367281 2.802415 4.415822 2.358662 19 O 4.318674 4.420032 4.297318 5.424174 2.502250 20 C 4.439557 2.856520 2.300649 3.888631 2.328904 21 H 5.075023 3.459793 3.565157 4.384945 2.232572 22 O 5.116137 3.295619 2.452439 4.121922 3.537016 23 H 4.452576 4.050648 4.430517 5.060090 1.092750 16 17 18 19 20 16 C 0.000000 17 C 2.331724 0.000000 18 O 1.410476 2.362505 0.000000 19 O 1.220527 3.540801 2.233234 0.000000 20 C 2.278459 1.491641 1.407191 3.404352 0.000000 21 H 3.335908 1.093559 3.331681 4.523395 2.253026 22 O 3.405314 2.505453 2.231708 4.434407 1.220310 23 H 2.234433 2.259196 3.346196 2.907818 3.370182 21 22 23 21 H 0.000000 22 O 2.947726 0.000000 23 H 2.729832 4.565392 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 -2.366055 -0.503125 -0.703604 2 6 0 -1.456740 -1.294244 0.005554 3 6 0 -1.283905 1.400965 0.287470 4 6 0 -2.266739 0.883464 -0.563405 5 1 0 -3.033427 -0.949235 -1.454093 6 1 0 -2.848240 1.545374 -1.220322 7 1 0 -1.060340 2.480414 0.285113 8 1 0 -1.374589 -2.374714 -0.195160 9 6 0 -0.865520 0.650415 1.497725 10 1 0 0.191865 0.917298 1.771950 11 1 0 -1.501052 1.002642 2.357838 12 6 0 -0.991062 -0.859778 1.352825 13 1 0 -0.009861 -1.356776 1.589880 14 1 0 -1.744052 -1.234745 2.101123 15 6 0 0.324562 0.745754 -1.089308 16 6 0 1.494596 1.095643 -0.243084 17 6 0 0.245748 -0.662489 -1.129813 18 8 0 2.089876 -0.091519 0.232029 19 8 0 2.014907 2.137726 0.121645 20 6 0 1.343872 -1.177749 -0.261699 21 1 0 -0.120514 -1.255971 -1.972133 22 8 0 1.703816 -2.285711 0.101643 23 1 0 -0.041114 1.468611 -1.822699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244360 0.8859424 0.6777188 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 471.0891252702 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997504 -0.049935 -0.005830 0.049574 Ang= -8.10 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) = -0.491627486048E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.006439020 0.000594851 0.001959903 2 6 -0.004079901 0.000488408 0.000972861 3 6 -0.007532734 -0.006219568 -0.005481570 4 6 0.004408279 0.005398192 0.002996924 5 1 0.000018212 0.000559834 -0.000740672 6 1 -0.000106044 0.000784967 -0.000018029 7 1 0.000309144 -0.000360499 -0.000385853 8 1 -0.000674418 -0.000627296 -0.000191092 9 6 0.002576993 -0.000113173 0.000902783 10 1 0.000280346 0.000518850 -0.000045680 11 1 -0.000654084 -0.001000218 0.000109967 12 6 -0.002235933 0.000037712 0.001124553 13 1 -0.000883786 0.000260592 0.003938760 14 1 0.001193102 -0.000250441 0.000157155 15 6 0.000692243 -0.000122408 0.001972627 16 6 0.000073228 -0.000174306 0.002172318 17 6 -0.002167380 0.003736183 -0.003861217 18 8 0.000452226 0.000647021 0.000914455 19 8 0.000094658 0.000224400 -0.000859531 20 6 -0.000539815 -0.000018540 -0.003738391 21 1 0.000265651 0.000030306 0.000130775 22 8 0.001526272 -0.001148772 -0.001448675 23 1 0.000544721 -0.003246097 -0.000582371 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532734 RMS 0.002280674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009563495 RMS 0.001440074 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 8 12 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 --- -0.09746 0.00194 0.00442 0.00643 0.00767 Eigenvalues --- 0.01225 0.01471 0.01686 0.01880 0.02175 Eigenvalues --- 0.02387 0.02795 0.03126 0.03318 0.03568 Eigenvalues --- 0.03673 0.03709 0.03800 0.03891 0.04070 Eigenvalues --- 0.04146 0.04186 0.04682 0.04989 0.05846 Eigenvalues --- 0.06601 0.07018 0.07173 0.07321 0.08138 Eigenvalues --- 0.09017 0.09693 0.10094 0.12151 0.12799 Eigenvalues --- 0.13637 0.14488 0.15997 0.16768 0.26980 Eigenvalues --- 0.28904 0.30365 0.31620 0.31925 0.32040 Eigenvalues --- 0.32247 0.32371 0.33016 0.33389 0.34031 Eigenvalues --- 0.35211 0.37280 0.37989 0.38705 0.39335 Eigenvalues --- 0.40610 0.41222 0.47158 0.49493 0.56172 Eigenvalues --- 0.74073 1.28775 1.29723 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.61552 0.49391 0.20408 -0.19346 -0.18577 R18 D70 D75 D74 A33 1 -0.13893 -0.13049 0.12934 0.11820 -0.11640 RFO step: Lambda0=3.240172358D-04 Lambda=-2.69365370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03804859 RMS(Int)= 0.00084106 Iteration 2 RMS(Cart)= 0.00105296 RMS(Int)= 0.00025930 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00025930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64266 -0.00562 0.00000 -0.00564 -0.00550 2.63716 R2 2.64031 -0.00096 0.00000 -0.00031 0.00004 2.64035 R3 2.07667 -0.00016 0.00000 0.00103 0.00103 2.07770 R4 2.08252 0.00031 0.00000 0.00103 0.00103 2.08354 R5 2.81611 0.00220 0.00000 0.00240 0.00225 2.81836 R6 4.04712 0.00496 0.00000 0.01809 0.01809 4.06521 R7 2.64410 -0.00956 0.00000 -0.00899 -0.00880 2.63531 R8 2.08316 -0.00037 0.00000 0.00064 0.00064 2.08380 R9 2.80488 0.00247 0.00000 0.00977 0.00973 2.81461 R10 4.18820 0.00006 0.00000 -0.07162 -0.07169 4.11651 R11 2.07682 0.00027 0.00000 0.00083 0.00083 2.07764 R12 2.12499 0.00054 0.00000 -0.00084 -0.00084 2.12415 R13 2.12773 0.00009 0.00000 0.00043 0.00043 2.12816 R14 2.87676 -0.00044 0.00000 -0.00050 -0.00074 2.87602 R15 2.12622 -0.00145 0.00000 -0.00313 -0.00313 2.12309 R16 2.12755 0.00003 0.00000 0.00054 0.00054 2.12810 R17 2.80769 0.00082 0.00000 0.00132 0.00145 2.80914 R18 2.66646 -0.00282 0.00000 0.00224 0.00202 2.66848 R19 2.06500 -0.00121 0.00000 -0.00127 -0.00127 2.06373 R20 2.66541 0.00008 0.00000 -0.00102 -0.00084 2.66457 R21 2.30646 0.00018 0.00000 0.00015 0.00015 2.30661 R22 2.81879 0.00001 0.00000 -0.00262 -0.00281 2.81598 R23 2.06653 -0.00018 0.00000 -0.00049 -0.00049 2.06604 R24 2.65920 0.00041 0.00000 0.00290 0.00289 2.66209 R25 2.30605 0.00159 0.00000 0.00066 0.00066 2.30671 A1 2.05366 0.00172 0.00000 0.00752 0.00725 2.06091 A2 2.10779 -0.00042 0.00000 -0.00200 -0.00191 2.10587 A3 2.11130 -0.00132 0.00000 -0.00754 -0.00745 2.10385 A4 2.10687 0.00011 0.00000 -0.00624 -0.00609 2.10078 A5 2.09062 -0.00094 0.00000 -0.00735 -0.00721 2.08341 A6 1.65207 -0.00289 0.00000 -0.02236 -0.02261 1.62946 A7 2.01220 0.00050 0.00000 0.00933 0.00898 2.02118 A8 1.70460 -0.00018 0.00000 0.00254 0.00238 1.70697 A9 1.71618 0.00404 0.00000 0.03136 0.03144 1.74762 A10 2.09824 -0.00025 0.00000 0.00165 0.00169 2.09993 A11 2.10229 -0.00010 0.00000 -0.00731 -0.00754 2.09475 A12 1.59347 -0.00135 0.00000 0.01367 0.01354 1.60701 A13 2.02610 0.00009 0.00000 -0.00464 -0.00492 2.02118 A14 1.71224 -0.00062 0.00000 -0.00150 -0.00131 1.71093 A15 1.72385 0.00274 0.00000 0.01661 0.01665 1.74050 A16 2.06917 0.00025 0.00000 -0.00851 -0.00874 2.06043 A17 2.09454 0.00064 0.00000 0.00976 0.00981 2.10434 A18 2.10878 -0.00093 0.00000 -0.00353 -0.00347 2.10530 A19 1.92185 0.00060 0.00000 0.00200 0.00198 1.92383 A20 1.88135 -0.00072 0.00000 -0.00726 -0.00734 1.87401 A21 1.98317 0.00010 0.00000 -0.00177 -0.00175 1.98141 A22 1.84442 0.00031 0.00000 0.00922 0.00926 1.85368 A23 1.91368 -0.00017 0.00000 0.00714 0.00699 1.92067 A24 1.91399 -0.00010 0.00000 -0.00888 -0.00881 1.90518 A25 1.98346 -0.00204 0.00000 -0.00366 -0.00374 1.97971 A26 1.91156 0.00224 0.00000 0.01429 0.01433 1.92589 A27 1.87004 0.00068 0.00000 0.00220 0.00222 1.87226 A28 1.92435 -0.00051 0.00000 -0.00338 -0.00347 1.92087 A29 1.89895 0.00119 0.00000 0.00535 0.00548 1.90443 A30 1.87141 -0.00154 0.00000 -0.01559 -0.01560 1.85580 A31 1.71943 0.00110 0.00000 0.01384 0.01394 1.73338 A32 1.84662 0.00121 0.00000 0.02302 0.02273 1.86935 A33 1.54929 -0.00131 0.00000 0.01709 0.01771 1.56700 A34 1.87063 -0.00006 0.00000 -0.00045 -0.00079 1.86984 A35 2.08288 0.00102 0.00000 0.01845 0.01756 2.10045 A36 2.24240 -0.00126 0.00000 -0.04120 -0.04160 2.20080 A37 1.90286 0.00024 0.00000 0.00025 0.00015 1.90301 A38 2.35601 -0.00025 0.00000 -0.00153 -0.00159 2.35442 A39 2.02422 0.00003 0.00000 0.00157 0.00151 2.02573 A40 1.90032 -0.00173 0.00000 -0.01932 -0.01977 1.88055 A41 1.74649 0.00177 0.00000 0.01083 0.01103 1.75753 A42 1.55280 0.00093 0.00000 0.01592 0.01608 1.56888 A43 1.86181 0.00069 0.00000 0.00114 0.00126 1.86307 A44 2.19254 -0.00003 0.00000 0.00448 0.00442 2.19696 A45 2.10293 -0.00122 0.00000 -0.01039 -0.01038 2.09256 A46 1.88365 -0.00087 0.00000 0.00040 0.00015 1.88380 A47 1.90480 0.00006 0.00000 0.00063 0.00009 1.90489 A48 2.35189 -0.00020 0.00000 -0.00052 -0.00029 2.35161 A49 2.02641 0.00015 0.00000 0.00005 0.00028 2.02669 D1 -2.95938 0.00045 0.00000 -0.00301 -0.00298 -2.96237 D2 0.60349 0.00123 0.00000 0.00642 0.00644 0.60993 D3 -1.18307 -0.00156 0.00000 -0.01526 -0.01528 -1.19834 D4 0.02891 0.00019 0.00000 -0.01840 -0.01839 0.01052 D5 -2.69140 0.00097 0.00000 -0.00897 -0.00897 -2.70037 D6 1.80523 -0.00182 0.00000 -0.03065 -0.03068 1.77455 D7 -0.01632 0.00035 0.00000 0.01793 0.01798 0.00166 D8 2.96991 -0.00004 0.00000 0.00117 0.00115 2.97106 D9 -3.00429 0.00052 0.00000 0.03284 0.03286 -2.97143 D10 -0.01806 0.00014 0.00000 0.01607 0.01603 -0.00203 D11 -0.59476 -0.00066 0.00000 -0.01062 -0.01066 -0.60542 D12 -2.75543 -0.00023 0.00000 -0.01448 -0.01438 -2.76981 D13 1.50339 0.00005 0.00000 -0.00466 -0.00457 1.49882 D14 2.94620 0.00015 0.00000 0.00169 0.00164 2.94784 D15 0.78553 0.00058 0.00000 -0.00217 -0.00208 0.78344 D16 -1.23884 0.00086 0.00000 0.00765 0.00773 -1.23111 D17 1.15533 -0.00185 0.00000 -0.01979 -0.02023 1.13511 D18 -1.00534 -0.00143 0.00000 -0.02365 -0.02395 -1.02929 D19 -3.02970 -0.00114 0.00000 -0.01382 -0.01414 -3.04384 D20 0.96114 -0.00008 0.00000 0.04177 0.04134 1.00247 D21 2.90953 0.00089 0.00000 0.04146 0.04097 2.95050 D22 -1.26511 -0.00003 0.00000 0.03491 0.03477 -1.23034 D23 3.08823 -0.00061 0.00000 0.03115 0.03093 3.11915 D24 -1.24656 0.00036 0.00000 0.03085 0.03056 -1.21600 D25 0.86198 -0.00056 0.00000 0.02429 0.02436 0.88634 D26 -1.15138 0.00077 0.00000 0.04849 0.04836 -1.10301 D27 0.79702 0.00175 0.00000 0.04819 0.04799 0.84501 D28 2.90556 0.00083 0.00000 0.04164 0.04180 2.94735 D29 2.95206 -0.00044 0.00000 -0.00254 -0.00243 2.94964 D30 -0.03285 -0.00020 0.00000 0.01315 0.01319 -0.01966 D31 -0.55826 -0.00125 0.00000 -0.03579 -0.03568 -0.59394 D32 2.74001 -0.00101 0.00000 -0.02011 -0.02006 2.71995 D33 1.20394 0.00112 0.00000 -0.00915 -0.00924 1.19470 D34 -1.78098 0.00136 0.00000 0.00653 0.00638 -1.77460 D35 2.67321 0.00075 0.00000 0.03756 0.03745 2.71066 D36 -1.60600 0.00102 0.00000 0.04554 0.04541 -1.56059 D37 0.51884 0.00045 0.00000 0.02795 0.02801 0.54686 D38 -0.82251 -0.00010 0.00000 0.00693 0.00702 -0.81549 D39 1.18147 0.00018 0.00000 0.01491 0.01498 1.19645 D40 -2.97688 -0.00040 0.00000 -0.00268 -0.00241 -2.97929 D41 0.98483 0.00069 0.00000 0.01291 0.01311 0.99794 D42 2.98881 0.00097 0.00000 0.02089 0.02107 3.00988 D43 -1.16953 0.00040 0.00000 0.00330 0.00368 -1.16585 D44 -3.03639 -0.00063 0.00000 0.02272 0.02280 -3.01359 D45 -1.10506 0.00002 0.00000 0.03334 0.03358 -1.07148 D46 1.16120 -0.00152 0.00000 0.00047 0.00082 1.16202 D47 1.13876 -0.00007 0.00000 0.01875 0.01876 1.15752 D48 3.07009 0.00058 0.00000 0.02938 0.02954 3.09964 D49 -0.94683 -0.00096 0.00000 -0.00350 -0.00322 -0.95005 D50 -0.92290 -0.00067 0.00000 0.01991 0.02011 -0.90279 D51 1.00843 -0.00002 0.00000 0.03053 0.03089 1.03932 D52 -3.00849 -0.00156 0.00000 -0.00234 -0.00187 -3.01036 D53 0.04110 0.00080 0.00000 -0.00287 -0.00290 0.03819 D54 2.19481 0.00186 0.00000 0.01062 0.01051 2.20532 D55 -2.04064 0.00041 0.00000 -0.00703 -0.00712 -2.04776 D56 -2.11772 0.00008 0.00000 -0.00966 -0.00960 -2.12731 D57 0.03599 0.00114 0.00000 0.00383 0.00382 0.03981 D58 2.08373 -0.00031 0.00000 -0.01382 -0.01382 2.06991 D59 2.14768 -0.00013 0.00000 -0.01978 -0.01968 2.12799 D60 -1.98180 0.00092 0.00000 -0.00629 -0.00627 -1.98807 D61 0.06594 -0.00052 0.00000 -0.02394 -0.02390 0.04204 D62 1.89473 0.00233 0.00000 0.03027 0.03005 1.92478 D63 -1.23064 0.00070 0.00000 0.00647 0.00603 -1.22461 D64 -0.01718 0.00062 0.00000 0.00024 0.00023 -0.01694 D65 3.14063 -0.00101 0.00000 -0.02356 -0.02379 3.11685 D66 -2.75840 0.00163 0.00000 0.06143 0.06250 -2.69590 D67 0.39941 0.00000 0.00000 0.03763 0.03847 0.43789 D68 0.08466 -0.00113 0.00000 -0.04551 -0.04558 0.03907 D69 -1.78588 -0.00273 0.00000 -0.05024 -0.05038 -1.83627 D70 1.87896 -0.00131 0.00000 -0.03770 -0.03804 1.84092 D71 1.90669 0.00055 0.00000 -0.02129 -0.02125 1.88544 D72 0.03615 -0.00105 0.00000 -0.02601 -0.02605 0.01010 D73 -2.58219 0.00037 0.00000 -0.01347 -0.01371 -2.59590 D74 -1.68385 0.00015 0.00000 -0.07016 -0.06915 -1.75300 D75 2.72879 -0.00145 0.00000 -0.07489 -0.07395 2.65484 D76 0.11045 -0.00002 0.00000 -0.06235 -0.06161 0.04884 D77 -0.01062 0.00011 0.00000 0.02742 0.02742 0.01680 D78 3.11822 0.00140 0.00000 0.04612 0.04633 -3.11864 D79 -2.02226 0.00210 0.00000 0.06026 0.06067 -1.96159 D80 1.10464 0.00179 0.00000 0.07527 0.07547 1.18011 D81 -0.04404 0.00114 0.00000 0.04388 0.04390 -0.00014 D82 3.08286 0.00083 0.00000 0.05889 0.05871 3.14157 D83 2.60672 0.00020 0.00000 0.03725 0.03751 2.64423 D84 -0.54957 -0.00012 0.00000 0.05225 0.05231 -0.49725 D85 0.03330 -0.00079 0.00000 -0.04374 -0.04378 -0.01048 D86 -3.09667 -0.00054 0.00000 -0.05560 -0.05549 3.13102 Item Value Threshold Converged? Maximum Force 0.009563 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.317048 0.001800 NO RMS Displacement 0.038054 0.001200 NO Predicted change in Energy=-1.313576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.443487 0.599184 -0.235664 2 6 0 -2.102968 0.386340 0.088676 3 6 0 -3.034934 2.930842 0.119545 4 6 0 -3.923995 1.911065 -0.218656 5 1 0 -4.056818 -0.215179 -0.647337 6 1 0 -4.920744 2.146701 -0.618334 7 1 0 -3.316646 3.986653 -0.028271 8 1 0 -1.640130 -0.601054 -0.074052 9 6 0 -1.959203 2.680616 1.118835 10 1 0 -1.102458 3.389174 0.953232 11 1 0 -2.379400 2.927308 2.134140 12 6 0 -1.455306 1.244535 1.122284 13 1 0 -0.338600 1.227717 1.000137 14 1 0 -1.671131 0.780389 2.125370 15 6 0 -1.899396 2.658588 -1.719396 16 6 0 -0.763289 3.575202 -1.438587 17 6 0 -1.386962 1.342890 -1.700202 18 8 0 0.403928 2.811305 -1.233031 19 8 0 -0.632589 4.786204 -1.359419 20 6 0 0.066868 1.452796 -1.392207 21 1 0 -1.756049 0.502807 -2.294624 22 8 0 0.979139 0.653245 -1.256226 23 1 0 -2.758902 3.005945 -2.296654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395525 0.000000 3 C 2.393683 2.709982 0.000000 4 C 1.397215 2.394865 1.394545 0.000000 5 H 1.099470 2.172803 3.395556 2.173091 0.000000 6 H 2.173369 3.396850 2.171548 1.099442 2.515091 7 H 3.396181 3.801176 1.102700 2.170987 4.311204 8 H 2.172277 1.102564 3.802269 3.398190 2.513551 9 C 2.893117 2.519047 1.489427 2.498300 3.988105 10 H 3.831180 3.281080 2.153965 3.393994 4.927618 11 H 3.488326 3.273661 2.118569 2.992353 4.519466 12 C 2.492663 1.491412 2.518798 2.887354 3.468457 13 H 3.400380 2.156773 3.308519 3.848049 4.315236 14 H 2.957798 2.118934 3.241565 3.442134 3.790853 15 C 2.970997 2.910957 2.178364 2.628690 3.749975 16 C 4.181767 3.781020 2.829018 3.774606 5.083345 17 C 2.631970 2.151218 2.923847 2.992380 3.265614 18 O 4.548717 3.729864 3.697232 4.535450 5.422259 19 O 5.166731 4.859814 3.376531 4.516760 6.102969 20 C 3.793262 2.835230 3.753823 4.184999 4.510184 21 H 2.663841 2.411231 3.655012 3.315543 2.919348 22 O 4.539173 3.373334 4.815908 5.167145 5.146432 23 H 3.241733 3.603106 2.433074 2.621884 3.844538 6 7 8 9 10 6 H 0.000000 7 H 2.511320 0.000000 8 H 4.313795 4.884655 0.000000 9 C 3.474701 2.205501 3.506301 0.000000 10 H 4.311944 2.494585 4.155277 1.124050 0.000000 11 H 3.826733 2.583924 4.227525 1.126174 1.799568 12 C 3.981572 3.508215 2.207166 1.521924 2.180036 13 H 4.945708 4.187853 2.488426 2.179761 2.292941 14 H 4.467069 4.198335 2.597461 2.169553 2.915999 15 C 3.256210 2.575316 3.660552 2.838946 2.883020 16 C 4.471897 2.945830 4.480170 2.961570 2.422899 17 C 3.782085 3.675393 2.547034 3.172371 3.362876 18 O 5.401082 4.083572 4.143139 3.336576 2.717146 19 O 5.089643 3.100871 5.629375 3.512143 2.742412 20 C 5.094767 4.441724 2.978200 3.452221 3.258522 21 H 3.940511 4.439482 2.482517 4.054112 4.393958 22 O 6.119308 5.574338 3.135502 4.287773 4.086570 23 H 2.868557 2.533461 4.382015 3.522913 3.667755 11 12 13 14 15 11 H 0.000000 12 C 2.170144 0.000000 13 H 2.887809 1.123492 0.000000 14 H 2.260748 1.126141 1.800525 0.000000 15 C 3.892602 3.204981 3.446641 4.285085 0.000000 16 C 3.974413 3.531141 3.411514 4.619193 1.486532 17 C 4.265852 2.825027 2.898993 3.877133 1.412097 18 O 4.370150 3.385119 2.836572 4.439521 2.359062 19 O 4.325714 4.402174 4.279809 5.410072 2.502226 20 C 4.538010 2.946702 2.436878 3.980718 2.329631 21 H 5.087310 3.509398 3.659250 4.429516 2.235806 22 O 5.286372 3.454483 2.675374 4.298289 3.538628 23 H 4.447712 4.060919 4.459685 5.068593 1.092078 16 17 18 19 20 16 C 0.000000 17 C 2.332516 0.000000 18 O 1.410031 2.362578 0.000000 19 O 1.220604 3.541415 2.233958 0.000000 20 C 2.279456 1.490155 1.408720 3.406159 0.000000 21 H 3.340358 1.093299 3.334913 4.525954 2.244964 22 O 3.406925 2.504228 2.233523 4.437303 1.220660 23 H 2.245619 2.236901 3.342555 2.927275 3.348921 21 22 23 21 H 0.000000 22 O 2.929531 0.000000 23 H 2.696557 4.537690 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 -2.319802 -0.627272 -0.698475 2 6 0 -1.401723 -1.338321 0.075496 3 6 0 -1.341044 1.368587 0.189387 4 6 0 -2.288988 0.768327 -0.638770 5 1 0 -2.935559 -1.140851 -1.450748 6 1 0 -2.878415 1.371335 -1.344270 7 1 0 -1.159542 2.454716 0.131700 8 1 0 -1.276331 -2.424532 -0.066168 9 6 0 -0.944103 0.711798 1.465889 10 1 0 0.085198 1.045086 1.770761 11 1 0 -1.644363 1.081953 2.266445 12 6 0 -1.005766 -0.807920 1.411986 13 1 0 -0.020707 -1.245037 1.729510 14 1 0 -1.768529 -1.172672 2.155856 15 6 0 0.300974 0.717569 -1.085456 16 6 0 1.446197 1.129659 -0.231979 17 6 0 0.280385 -0.694295 -1.100717 18 8 0 2.083183 -0.023367 0.270980 19 8 0 1.930626 2.198984 0.102306 20 6 0 1.409420 -1.149482 -0.241272 21 1 0 -0.061257 -1.321185 -1.928722 22 8 0 1.849490 -2.237570 0.094008 23 1 0 -0.060186 1.374918 -1.879239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203883 0.8787899 0.6741293 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 470.3947887616 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.016921 0.006059 -0.018771 Ang= 2.98 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) = -0.503472546073E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.001832036 0.001712057 -0.000405788 2 6 0.001782055 0.000800933 0.000330728 3 6 0.001115518 0.000726428 -0.001520676 4 6 0.000609604 -0.002481239 -0.000063876 5 1 -0.000179768 0.000186825 0.000059218 6 1 -0.000128388 -0.000304232 0.000207869 7 1 0.000292462 -0.000180834 -0.000219164 8 1 0.000058899 0.000193171 -0.000048255 9 6 -0.000240224 -0.000039682 0.000167852 10 1 0.000023245 0.000021867 -0.000192550 11 1 -0.000041080 -0.000050769 0.000018270 12 6 -0.000438035 -0.000320864 -0.000409478 13 1 0.000120412 -0.000021694 -0.000344119 14 1 0.000070360 -0.000090597 -0.000012957 15 6 -0.001143259 0.000332195 0.001710504 16 6 0.000321462 -0.000026207 -0.000082960 17 6 0.000389918 -0.000163206 0.000486133 18 8 0.000044668 0.000085875 0.000217727 19 8 -0.000069452 -0.000102374 0.000279294 20 6 -0.000266872 -0.000499524 0.000278863 21 1 -0.000363936 0.000198922 0.000134178 22 8 -0.000100877 0.000150840 -0.000177170 23 1 -0.000024677 -0.000127893 -0.000413641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481239 RMS 0.000637333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024023 RMS 0.000307975 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 8 11 12 21 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 --- -0.09704 0.00079 0.00501 0.00643 0.00706 Eigenvalues --- 0.01211 0.01506 0.01610 0.01894 0.02158 Eigenvalues --- 0.02401 0.02761 0.03124 0.03349 0.03573 Eigenvalues --- 0.03684 0.03705 0.03780 0.03897 0.04069 Eigenvalues --- 0.04150 0.04176 0.04666 0.04921 0.05989 Eigenvalues --- 0.06618 0.07028 0.07221 0.07340 0.08233 Eigenvalues --- 0.08946 0.09671 0.10116 0.12099 0.12803 Eigenvalues --- 0.13567 0.14227 0.16032 0.16763 0.26929 Eigenvalues --- 0.28924 0.30460 0.31684 0.31925 0.32045 Eigenvalues --- 0.32249 0.32374 0.33020 0.33491 0.34038 Eigenvalues --- 0.35205 0.37287 0.37976 0.38699 0.39322 Eigenvalues --- 0.40619 0.41214 0.47190 0.49553 0.56284 Eigenvalues --- 0.74106 1.28777 1.29725 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58358 -0.52714 -0.20371 0.19225 0.18033 D75 R18 D74 A33 D67 1 -0.14414 0.13987 -0.13833 0.12947 0.12650 RFO step: Lambda0=5.896175503D-05 Lambda=-4.23360209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05666877 RMS(Int)= 0.00133698 Iteration 2 RMS(Cart)= 0.00173874 RMS(Int)= 0.00045542 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00045542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00121 0.00000 -0.00492 -0.00450 2.63266 R2 2.64035 -0.00202 0.00000 -0.00129 -0.00078 2.63957 R3 2.07770 -0.00006 0.00000 -0.00049 -0.00049 2.07720 R4 2.08354 -0.00014 0.00000 -0.00299 -0.00299 2.08055 R5 2.81836 -0.00096 0.00000 -0.01083 -0.01098 2.80738 R6 4.06521 -0.00107 0.00000 0.11115 0.11108 4.17629 R7 2.63531 0.00088 0.00000 0.00221 0.00227 2.63757 R8 2.08380 -0.00022 0.00000 -0.00276 -0.00276 2.08104 R9 2.81461 -0.00019 0.00000 0.00120 0.00113 2.81574 R10 4.11651 -0.00179 0.00000 -0.04539 -0.04546 4.07105 R11 2.07764 -0.00002 0.00000 0.00018 0.00018 2.07782 R12 2.12415 0.00006 0.00000 0.00067 0.00067 2.12482 R13 2.12816 0.00002 0.00000 -0.00045 -0.00045 2.12771 R14 2.87602 -0.00011 0.00000 0.00061 0.00032 2.87634 R15 2.12309 0.00016 0.00000 0.00279 0.00279 2.12589 R16 2.12810 0.00001 0.00000 0.00010 0.00010 2.12819 R17 2.80914 0.00016 0.00000 0.01025 0.01010 2.81924 R18 2.66848 -0.00029 0.00000 -0.00953 -0.00954 2.65893 R19 2.06373 0.00020 0.00000 0.00223 0.00223 2.06596 R20 2.66457 0.00009 0.00000 -0.00254 -0.00284 2.66173 R21 2.30661 -0.00009 0.00000 -0.00039 -0.00039 2.30622 R22 2.81598 -0.00033 0.00000 -0.01095 -0.01068 2.80531 R23 2.06604 -0.00010 0.00000 -0.00454 -0.00454 2.06149 R24 2.66209 0.00016 0.00000 0.00456 0.00454 2.66663 R25 2.30671 -0.00019 0.00000 -0.00049 -0.00049 2.30622 A1 2.06091 -0.00005 0.00000 -0.00052 -0.00053 2.06038 A2 2.10587 0.00031 0.00000 0.01012 0.01012 2.11600 A3 2.10385 -0.00026 0.00000 -0.00917 -0.00919 2.09465 A4 2.10078 0.00000 0.00000 0.00714 0.00656 2.10734 A5 2.08341 0.00008 0.00000 0.01047 0.00991 2.09332 A6 1.62946 0.00020 0.00000 -0.01957 -0.01979 1.60968 A7 2.02118 -0.00005 0.00000 0.00620 0.00551 2.02669 A8 1.70697 0.00004 0.00000 -0.02083 -0.02028 1.68670 A9 1.74762 -0.00031 0.00000 -0.01668 -0.01679 1.73083 A10 2.09993 0.00020 0.00000 0.01002 0.01043 2.11036 A11 2.09475 -0.00021 0.00000 -0.01707 -0.01731 2.07744 A12 1.60701 0.00038 0.00000 0.03507 0.03471 1.64172 A13 2.02118 0.00002 0.00000 0.00214 0.00193 2.02311 A14 1.71093 -0.00012 0.00000 -0.02265 -0.02231 1.68862 A15 1.74050 -0.00031 0.00000 -0.00068 -0.00059 1.73991 A16 2.06043 0.00019 0.00000 0.00508 0.00469 2.06512 A17 2.10434 -0.00040 0.00000 -0.01206 -0.01194 2.09240 A18 2.10530 0.00021 0.00000 0.00887 0.00905 2.11435 A19 1.92383 -0.00015 0.00000 -0.00059 -0.00043 1.92340 A20 1.87401 0.00010 0.00000 -0.00062 -0.00044 1.87357 A21 1.98141 -0.00003 0.00000 0.00205 0.00148 1.98290 A22 1.85368 0.00006 0.00000 0.00216 0.00208 1.85576 A23 1.92067 0.00005 0.00000 -0.00336 -0.00337 1.91731 A24 1.90518 -0.00002 0.00000 0.00049 0.00084 1.90602 A25 1.97971 -0.00003 0.00000 0.00368 0.00306 1.98277 A26 1.92589 -0.00014 0.00000 -0.00550 -0.00527 1.92062 A27 1.87226 -0.00002 0.00000 0.00060 0.00075 1.87301 A28 1.92087 0.00008 0.00000 -0.00140 -0.00142 1.91945 A29 1.90443 0.00006 0.00000 0.00093 0.00133 1.90575 A30 1.85580 0.00005 0.00000 0.00172 0.00162 1.85743 A31 1.73338 -0.00023 0.00000 -0.00109 -0.00060 1.73277 A32 1.86935 0.00009 0.00000 0.01738 0.01605 1.88540 A33 1.56700 0.00013 0.00000 -0.00418 -0.00347 1.56354 A34 1.86984 -0.00008 0.00000 -0.00891 -0.00826 1.86158 A35 2.10045 0.00027 0.00000 0.00445 0.00410 2.10455 A36 2.20080 -0.00019 0.00000 -0.00105 -0.00137 2.19943 A37 1.90301 -0.00006 0.00000 0.00176 0.00152 1.90453 A38 2.35442 0.00003 0.00000 -0.00293 -0.00285 2.35157 A39 2.02573 0.00003 0.00000 0.00126 0.00134 2.02707 A40 1.88055 0.00002 0.00000 -0.01539 -0.01679 1.86375 A41 1.75753 -0.00039 0.00000 -0.05484 -0.05389 1.70364 A42 1.56888 0.00018 0.00000 -0.02046 -0.01934 1.54954 A43 1.86307 0.00025 0.00000 0.01251 0.01164 1.87471 A44 2.19696 -0.00029 0.00000 0.00486 0.00320 2.20016 A45 2.09256 0.00012 0.00000 0.03082 0.02891 2.12147 A46 1.88380 -0.00004 0.00000 -0.00120 -0.00133 1.88246 A47 1.90489 -0.00007 0.00000 -0.00409 -0.00367 1.90122 A48 2.35161 0.00006 0.00000 0.00620 0.00598 2.35759 A49 2.02669 0.00001 0.00000 -0.00210 -0.00232 2.02437 D1 -2.96237 0.00013 0.00000 0.04547 0.04568 -2.91669 D2 0.60993 0.00006 0.00000 -0.01857 -0.01866 0.59127 D3 -1.19834 0.00029 0.00000 0.01040 0.01089 -1.18745 D4 0.01052 0.00007 0.00000 0.04740 0.04745 0.05797 D5 -2.70037 0.00000 0.00000 -0.01664 -0.01689 -2.71725 D6 1.77455 0.00024 0.00000 0.01233 0.01267 1.78721 D7 0.00166 0.00007 0.00000 0.00170 0.00171 0.00337 D8 2.97106 0.00011 0.00000 0.01495 0.01470 2.98575 D9 -2.97143 0.00007 0.00000 -0.00217 -0.00197 -2.97340 D10 -0.00203 0.00011 0.00000 0.01107 0.01101 0.00898 D11 -0.60542 0.00003 0.00000 0.05534 0.05529 -0.55013 D12 -2.76981 0.00005 0.00000 0.05871 0.05897 -2.71084 D13 1.49882 0.00007 0.00000 0.05919 0.05937 1.55819 D14 2.94784 -0.00005 0.00000 -0.00603 -0.00636 2.94148 D15 0.78344 -0.00003 0.00000 -0.00267 -0.00268 0.78077 D16 -1.23111 0.00000 0.00000 -0.00218 -0.00228 -1.23339 D17 1.13511 0.00010 0.00000 0.02511 0.02440 1.15951 D18 -1.02929 0.00012 0.00000 0.02848 0.02809 -1.00120 D19 -3.04384 0.00014 0.00000 0.02896 0.02848 -3.01536 D20 1.00247 -0.00011 0.00000 0.06886 0.06813 1.07060 D21 2.95050 0.00001 0.00000 0.05457 0.05452 3.00502 D22 -1.23034 0.00013 0.00000 0.07569 0.07591 -1.15443 D23 3.11915 -0.00007 0.00000 0.06916 0.06855 -3.09548 D24 -1.21600 0.00005 0.00000 0.05486 0.05494 -1.16106 D25 0.88634 0.00016 0.00000 0.07598 0.07634 0.96267 D26 -1.10301 -0.00019 0.00000 0.06572 0.06509 -1.03792 D27 0.84501 -0.00007 0.00000 0.05143 0.05148 0.89650 D28 2.94735 0.00004 0.00000 0.07254 0.07287 3.02023 D29 2.94964 -0.00009 0.00000 -0.00168 -0.00169 2.94794 D30 -0.01966 -0.00006 0.00000 -0.01278 -0.01269 -0.03235 D31 -0.59394 -0.00004 0.00000 -0.01522 -0.01515 -0.60909 D32 2.71995 -0.00002 0.00000 -0.02632 -0.02615 2.69380 D33 1.19470 -0.00021 0.00000 0.00221 0.00155 1.19625 D34 -1.77460 -0.00018 0.00000 -0.00889 -0.00944 -1.78404 D35 2.71066 -0.00001 0.00000 0.04842 0.04810 2.75876 D36 -1.56059 0.00003 0.00000 0.05033 0.05010 -1.51049 D37 0.54686 0.00006 0.00000 0.05180 0.05177 0.59863 D38 -0.81549 0.00008 0.00000 0.03748 0.03748 -0.77801 D39 1.19645 0.00012 0.00000 0.03939 0.03948 1.23593 D40 -2.97929 0.00015 0.00000 0.04086 0.04115 -2.93814 D41 0.99794 -0.00022 0.00000 0.01171 0.01210 1.01004 D42 3.00988 -0.00017 0.00000 0.01363 0.01410 3.02398 D43 -1.16585 -0.00014 0.00000 0.01509 0.01577 -1.15008 D44 -3.01359 0.00043 0.00000 0.08303 0.08306 -2.93053 D45 -1.07148 0.00028 0.00000 0.07805 0.07860 -0.99288 D46 1.16202 0.00016 0.00000 0.07940 0.07960 1.24162 D47 1.15752 0.00017 0.00000 0.06918 0.06920 1.22672 D48 3.09964 0.00002 0.00000 0.06420 0.06473 -3.11882 D49 -0.95005 -0.00011 0.00000 0.06555 0.06573 -0.88431 D50 -0.90279 0.00026 0.00000 0.07321 0.07318 -0.82961 D51 1.03932 0.00011 0.00000 0.06823 0.06871 1.10804 D52 -3.01036 -0.00002 0.00000 0.06958 0.06971 -2.94064 D53 0.03819 -0.00010 0.00000 -0.07054 -0.07057 -0.03238 D54 2.20532 -0.00024 0.00000 -0.07613 -0.07635 2.12897 D55 -2.04776 -0.00009 0.00000 -0.07431 -0.07443 -2.12219 D56 -2.12731 0.00008 0.00000 -0.06866 -0.06850 -2.19582 D57 0.03981 -0.00005 0.00000 -0.07426 -0.07427 -0.03447 D58 2.06991 0.00009 0.00000 -0.07244 -0.07236 1.99756 D59 2.12799 0.00000 0.00000 -0.06965 -0.06958 2.05841 D60 -1.98807 -0.00014 0.00000 -0.07525 -0.07536 -2.06343 D61 0.04204 0.00000 0.00000 -0.07343 -0.07344 -0.03140 D62 1.92478 -0.00004 0.00000 0.02501 0.02402 1.94881 D63 -1.22461 0.00011 0.00000 0.03937 0.03851 -1.18610 D64 -0.01694 -0.00003 0.00000 0.00918 0.00928 -0.00767 D65 3.11685 0.00013 0.00000 0.02354 0.02377 3.14062 D66 -2.69590 0.00003 0.00000 0.02039 0.02046 -2.67545 D67 0.43789 0.00019 0.00000 0.03475 0.03495 0.47284 D68 0.03907 -0.00008 0.00000 -0.08135 -0.08106 -0.04199 D69 -1.83627 0.00024 0.00000 -0.01840 -0.01847 -1.85473 D70 1.84092 0.00003 0.00000 -0.11874 -0.11872 1.72219 D71 1.88544 -0.00034 0.00000 -0.07912 -0.07866 1.80678 D72 0.01010 -0.00002 0.00000 -0.01617 -0.01607 -0.00596 D73 -2.59590 -0.00022 0.00000 -0.11652 -0.11632 -2.71222 D74 -1.75300 -0.00024 0.00000 -0.08948 -0.08892 -1.84192 D75 2.65484 0.00008 0.00000 -0.02653 -0.02633 2.62852 D76 0.04884 -0.00013 0.00000 -0.12688 -0.12659 -0.07775 D77 0.01680 0.00006 0.00000 0.00233 0.00192 0.01873 D78 -3.11864 -0.00006 0.00000 -0.00898 -0.00952 -3.12816 D79 -1.96159 0.00010 0.00000 0.05300 0.05386 -1.90774 D80 1.18011 0.00009 0.00000 0.05424 0.05470 1.23482 D81 -0.00014 0.00005 0.00000 0.01815 0.01784 0.01770 D82 3.14157 0.00004 0.00000 0.01939 0.01869 -3.12293 D83 2.64423 0.00009 0.00000 0.10221 0.10350 2.74773 D84 -0.49725 0.00008 0.00000 0.10345 0.10435 -0.39290 D85 -0.01048 -0.00007 0.00000 -0.01246 -0.01193 -0.02241 D86 3.13102 -0.00006 0.00000 -0.01344 -0.01260 3.11842 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.298388 0.001800 NO RMS Displacement 0.056587 0.001200 NO Predicted change in Energy=-2.428721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.429376 0.576253 -0.210199 2 6 0 -2.088547 0.389714 0.118784 3 6 0 -3.053137 2.926367 0.080412 4 6 0 -3.925934 1.881692 -0.227776 5 1 0 -4.041225 -0.250046 -0.598958 6 1 0 -4.932636 2.079651 -0.623179 7 1 0 -3.341652 3.974745 -0.093913 8 1 0 -1.596019 -0.579509 -0.054941 9 6 0 -1.992072 2.704308 1.102664 10 1 0 -1.156023 3.442767 0.961274 11 1 0 -2.444111 2.926912 2.109559 12 6 0 -1.435462 1.287639 1.105809 13 1 0 -0.324553 1.310793 0.930012 14 1 0 -1.587168 0.832536 2.124718 15 6 0 -1.884996 2.683567 -1.713338 16 6 0 -0.722444 3.550218 -1.362510 17 6 0 -1.406735 1.360692 -1.745732 18 8 0 0.417390 2.742570 -1.182432 19 8 0 -0.562677 4.749355 -1.201519 20 6 0 0.042325 1.404232 -1.426231 21 1 0 -1.842648 0.533878 -2.308236 22 8 0 0.932403 0.574302 -1.334829 23 1 0 -2.717772 3.080638 -2.299881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.397717 2.714132 0.000000 4 C 1.396800 2.392090 1.395744 0.000000 5 H 1.099209 2.176557 3.395211 2.166881 0.000000 6 H 2.165768 3.390463 2.178184 1.099536 2.494531 7 H 3.401613 3.803677 1.101239 2.177195 4.311998 8 H 2.172807 1.100981 3.799037 3.393507 2.526566 9 C 2.884106 2.516877 1.490023 2.487286 3.977782 10 H 3.841535 3.301594 2.154444 3.394585 4.939188 11 H 3.446393 3.244532 2.118572 2.958280 4.469888 12 C 2.492717 1.485600 2.520663 2.886832 3.472852 13 H 3.388149 2.148988 3.282845 3.825748 4.311335 14 H 2.985172 2.114531 3.272977 3.479193 3.822668 15 C 3.014184 2.942765 2.154308 2.648646 3.807526 16 C 4.183273 3.748234 2.811289 3.786021 5.102874 17 C 2.657871 2.209997 2.914924 2.986971 3.293950 18 O 4.520595 3.675434 3.697718 4.529564 5.401430 19 O 5.159018 4.803952 3.342009 4.525834 6.120244 20 C 3.770542 2.820804 3.764140 4.172690 4.482901 21 H 2.630828 2.443701 3.590950 3.238054 2.893079 22 O 4.504432 3.357559 4.839385 5.151532 5.094903 23 H 3.338426 3.672456 2.408747 2.681556 3.967130 6 7 8 9 10 6 H 0.000000 7 H 2.530363 0.000000 8 H 4.304305 4.877498 0.000000 9 C 3.466359 2.206167 3.504335 0.000000 10 H 4.316408 2.484631 4.171930 1.124407 0.000000 11 H 3.791894 2.599773 4.207055 1.125935 1.801065 12 C 3.980817 3.506199 2.204396 1.522096 2.177970 13 H 4.923207 4.153065 2.481934 2.179980 2.288588 14 H 4.505374 4.227767 2.597088 2.170730 2.890120 15 C 3.292609 2.532099 3.671710 2.818113 2.874253 16 C 4.520498 2.941057 4.418995 2.899070 2.366329 17 C 3.769483 3.647696 2.580501 3.203324 3.424292 18 O 5.419872 4.102869 4.044906 3.320940 2.749797 19 O 5.153479 3.090229 5.547903 3.396270 2.595555 20 C 5.084419 4.453528 2.915448 3.496323 3.360334 21 H 3.844068 4.357730 2.525429 4.045656 4.429761 22 O 6.096819 5.600932 3.059789 4.362437 4.226311 23 H 2.952782 2.460680 4.437878 3.499368 3.633913 11 12 13 14 15 11 H 0.000000 12 C 2.170738 0.000000 13 H 2.914738 1.124971 0.000000 14 H 2.262961 1.126192 1.802844 0.000000 15 C 3.871222 3.177780 3.362556 4.271497 0.000000 16 C 3.925292 3.423487 3.229396 4.504920 1.491875 17 C 4.288643 2.852621 2.886731 3.910485 1.407047 18 O 4.365705 3.284195 2.657610 4.313204 2.363540 19 O 4.221887 4.250764 4.052634 5.239743 2.505587 20 C 4.582873 2.934054 2.386464 3.948585 2.331028 21 H 5.060166 3.519894 3.659844 4.450342 2.230888 22 O 5.366510 3.474529 2.692928 4.287585 3.539775 23 H 4.420597 4.056832 4.392272 5.090118 1.093259 16 17 18 19 20 16 C 0.000000 17 C 2.325755 0.000000 18 O 1.408526 2.356762 0.000000 19 O 1.220399 3.534351 2.233402 0.000000 20 C 2.279076 1.484504 1.411120 3.406812 0.000000 21 H 3.353739 1.090895 3.354628 4.542400 2.255787 22 O 3.405196 2.501764 2.233797 4.436677 1.220401 23 H 2.253997 2.232512 3.345478 2.938614 3.345405 21 22 23 21 H 0.000000 22 O 2.941100 0.000000 23 H 2.692935 4.531757 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 -2.303270 -0.763605 -0.606760 2 6 0 -1.344065 -1.366896 0.203681 3 6 0 -1.383823 1.343811 0.073288 4 6 0 -2.324754 0.631508 -0.671947 5 1 0 -2.920381 -1.355881 -1.297155 6 1 0 -2.966172 1.135718 -1.409059 7 1 0 -1.240400 2.424676 -0.081266 8 1 0 -1.144823 -2.447261 0.131067 9 6 0 -0.961220 0.813994 1.400266 10 1 0 0.040010 1.237999 1.686711 11 1 0 -1.696294 1.194835 2.163388 12 6 0 -0.916108 -0.706117 1.463533 13 1 0 0.117413 -1.048493 1.746681 14 1 0 -1.604677 -1.063261 2.280007 15 6 0 0.284155 0.693146 -1.124847 16 6 0 1.402134 1.144168 -0.245988 17 6 0 0.305192 -0.713705 -1.114415 18 8 0 2.060812 0.015128 0.278758 19 8 0 1.838385 2.230210 0.099804 20 6 0 1.431351 -1.134719 -0.243630 21 1 0 -0.089423 -1.367607 -1.893352 22 8 0 1.905266 -2.205963 0.098742 23 1 0 -0.068510 1.324760 -1.944545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207769 0.8873944 0.6792665 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 471.1226399082 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.022155 -0.003831 -0.014679 Ang= 3.08 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) = -0.501310389108E-01 A.U. after 15 cycles NFock= 14 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 0.004051767 -0.001534289 0.000602889 2 6 -0.004462634 -0.001651948 -0.001693762 3 6 -0.003278905 -0.003421042 0.002429584 4 6 -0.000159612 0.004757299 0.000303203 5 1 0.000599381 -0.000543764 -0.000224240 6 1 0.000324164 0.000895553 -0.000486573 7 1 -0.000756155 0.000311266 0.000281606 8 1 -0.000038730 -0.000834923 0.000339963 9 6 0.000933101 0.000662428 0.000281121 10 1 -0.000205369 0.000034590 0.000986768 11 1 -0.000081689 -0.000059791 0.000007369 12 6 0.001156208 0.001014712 0.000892227 13 1 -0.000207327 0.000075731 0.000969365 14 1 0.000156308 0.000114556 0.000101381 15 6 0.003212281 -0.000650603 -0.002665589 16 6 -0.000838684 0.000185242 -0.000613753 17 6 -0.002069160 0.000874713 0.000193786 18 8 -0.000079236 -0.000056070 -0.000666243 19 8 0.000108370 0.000523581 -0.000576133 20 6 0.000528984 0.000300493 -0.000403664 21 1 0.000756077 -0.000613468 -0.000469134 22 8 0.000199087 -0.000380431 -0.000028550 23 1 0.000151773 -0.000003835 0.000438383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757299 RMS 0.001388350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003873149 RMS 0.000763145 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 11 21 23 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 --- -0.08872 0.00205 0.00339 0.00625 0.00791 Eigenvalues --- 0.01229 0.01468 0.01632 0.01891 0.02076 Eigenvalues --- 0.02407 0.02744 0.03110 0.03377 0.03563 Eigenvalues --- 0.03667 0.03688 0.03735 0.03887 0.04044 Eigenvalues --- 0.04144 0.04177 0.04667 0.04800 0.05960 Eigenvalues --- 0.06623 0.07024 0.07231 0.07339 0.08199 Eigenvalues --- 0.08968 0.09658 0.10176 0.12063 0.12778 Eigenvalues --- 0.13580 0.14241 0.15999 0.16762 0.26903 Eigenvalues --- 0.28918 0.30524 0.31712 0.31924 0.32047 Eigenvalues --- 0.32249 0.32377 0.33023 0.33533 0.34040 Eigenvalues --- 0.35202 0.37290 0.37972 0.38695 0.39320 Eigenvalues --- 0.40635 0.41212 0.47175 0.49540 0.56264 Eigenvalues --- 0.74078 1.28778 1.29726 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.59452 -0.51745 -0.20391 0.19565 0.18054 R18 D75 D74 A33 D67 1 0.14317 -0.14067 -0.13003 0.12849 0.12429 RFO step: Lambda0=2.209450253D-04 Lambda=-7.82488220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02539395 RMS(Int)= 0.00031796 Iteration 2 RMS(Cart)= 0.00040116 RMS(Int)= 0.00012964 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00325 0.00000 0.00146 0.00156 2.63422 R2 2.63957 0.00265 0.00000 0.00017 0.00026 2.63983 R3 2.07720 0.00015 0.00000 0.00057 0.00057 2.07777 R4 2.08055 0.00066 0.00000 0.00232 0.00232 2.08288 R5 2.80738 0.00279 0.00000 0.00811 0.00809 2.81547 R6 4.17629 0.00149 0.00000 -0.06984 -0.06985 4.10644 R7 2.63757 -0.00338 0.00000 -0.00290 -0.00291 2.63467 R8 2.08104 0.00045 0.00000 0.00178 0.00178 2.08282 R9 2.81574 0.00128 0.00000 -0.00045 -0.00047 2.81526 R10 4.07105 0.00387 0.00000 0.02872 0.02871 4.09976 R11 2.07782 0.00004 0.00000 0.00001 0.00001 2.07783 R12 2.12482 -0.00025 0.00000 -0.00076 -0.00076 2.12406 R13 2.12771 0.00003 0.00000 0.00046 0.00046 2.12817 R14 2.87634 0.00039 0.00000 0.00022 0.00016 2.87651 R15 2.12589 -0.00035 0.00000 -0.00172 -0.00172 2.12416 R16 2.12819 0.00002 0.00000 -0.00011 -0.00011 2.12808 R17 2.81924 -0.00057 0.00000 -0.00632 -0.00637 2.81286 R18 2.65893 0.00012 0.00000 0.00548 0.00555 2.66448 R19 2.06596 -0.00035 0.00000 -0.00137 -0.00137 2.06459 R20 2.66173 0.00000 0.00000 0.00220 0.00206 2.66379 R21 2.30622 0.00045 0.00000 0.00027 0.00027 2.30649 R22 2.80531 0.00047 0.00000 0.00629 0.00640 2.81171 R23 2.06149 0.00040 0.00000 0.00302 0.00302 2.06451 R24 2.66663 -0.00005 0.00000 -0.00246 -0.00249 2.66414 R25 2.30622 0.00040 0.00000 0.00027 0.00027 2.30649 A1 2.06038 0.00044 0.00000 0.00137 0.00141 2.06179 A2 2.11600 -0.00108 0.00000 -0.00856 -0.00859 2.10741 A3 2.09465 0.00065 0.00000 0.00685 0.00683 2.10148 A4 2.10734 0.00004 0.00000 -0.00372 -0.00395 2.10339 A5 2.09332 -0.00016 0.00000 -0.00460 -0.00475 2.08857 A6 1.60968 -0.00123 0.00000 0.00807 0.00803 1.61771 A7 2.02669 0.00005 0.00000 -0.00374 -0.00402 2.02266 A8 1.68670 -0.00008 0.00000 0.01448 0.01457 1.70127 A9 1.73083 0.00154 0.00000 0.01151 0.01153 1.74236 A10 2.11036 -0.00064 0.00000 -0.00799 -0.00788 2.10248 A11 2.07744 0.00070 0.00000 0.01004 0.01000 2.08744 A12 1.64172 -0.00141 0.00000 -0.01975 -0.01980 1.62192 A13 2.02311 -0.00014 0.00000 -0.00020 -0.00028 2.02283 A14 1.68862 0.00017 0.00000 0.01341 0.01342 1.70204 A15 1.73991 0.00148 0.00000 0.00201 0.00207 1.74198 A16 2.06512 -0.00017 0.00000 -0.00361 -0.00367 2.06145 A17 2.09240 0.00100 0.00000 0.00949 0.00950 2.10190 A18 2.11435 -0.00083 0.00000 -0.00703 -0.00701 2.10734 A19 1.92340 0.00065 0.00000 0.00127 0.00128 1.92468 A20 1.87357 -0.00015 0.00000 -0.00091 -0.00090 1.87267 A21 1.98290 -0.00040 0.00000 -0.00201 -0.00206 1.98084 A22 1.85576 -0.00028 0.00000 -0.00042 -0.00043 1.85534 A23 1.91731 -0.00001 0.00000 0.00295 0.00294 1.92025 A24 1.90602 0.00018 0.00000 -0.00091 -0.00087 1.90515 A25 1.98277 -0.00033 0.00000 -0.00107 -0.00112 1.98166 A26 1.92062 0.00060 0.00000 0.00310 0.00312 1.92374 A27 1.87301 0.00010 0.00000 0.00034 0.00035 1.87336 A28 1.91945 -0.00005 0.00000 0.00056 0.00054 1.91999 A29 1.90575 -0.00001 0.00000 -0.00055 -0.00049 1.90526 A30 1.85743 -0.00031 0.00000 -0.00256 -0.00256 1.85486 A31 1.73277 0.00107 0.00000 0.00833 0.00840 1.74117 A32 1.88540 -0.00058 0.00000 -0.00867 -0.00891 1.87649 A33 1.56354 -0.00019 0.00000 -0.00072 -0.00059 1.56294 A34 1.86158 0.00042 0.00000 0.00494 0.00517 1.86675 A35 2.10455 -0.00072 0.00000 -0.00325 -0.00335 2.10120 A36 2.19943 0.00015 0.00000 -0.00103 -0.00115 2.19828 A37 1.90453 -0.00010 0.00000 -0.00108 -0.00114 1.90340 A38 2.35157 -0.00006 0.00000 0.00188 0.00189 2.35346 A39 2.02707 0.00016 0.00000 -0.00075 -0.00074 2.02633 A40 1.86375 0.00018 0.00000 0.01016 0.00992 1.87368 A41 1.70364 0.00106 0.00000 0.03143 0.03160 1.73524 A42 1.54954 -0.00061 0.00000 0.01334 0.01364 1.56318 A43 1.87471 -0.00040 0.00000 -0.00646 -0.00678 1.86793 A44 2.20016 0.00065 0.00000 -0.00068 -0.00135 2.19881 A45 2.12147 -0.00049 0.00000 -0.01716 -0.01787 2.10360 A46 1.88246 0.00012 0.00000 0.00106 0.00101 1.88348 A47 1.90122 -0.00004 0.00000 0.00165 0.00184 1.90307 A48 2.35759 -0.00016 0.00000 -0.00366 -0.00376 2.35383 A49 2.02437 0.00019 0.00000 0.00201 0.00191 2.02628 D1 -2.91669 -0.00026 0.00000 -0.02956 -0.02952 -2.94621 D2 0.59127 -0.00006 0.00000 0.00929 0.00927 0.60054 D3 -1.18745 -0.00109 0.00000 -0.00820 -0.00814 -1.19559 D4 0.05797 -0.00009 0.00000 -0.03123 -0.03121 0.02676 D5 -2.71725 0.00012 0.00000 0.00763 0.00758 -2.70967 D6 1.78721 -0.00092 0.00000 -0.00986 -0.00983 1.77739 D7 0.00337 -0.00014 0.00000 -0.00481 -0.00482 -0.00145 D8 2.98575 -0.00025 0.00000 -0.01348 -0.01356 2.97220 D9 -2.97340 -0.00014 0.00000 -0.00165 -0.00161 -2.97502 D10 0.00898 -0.00025 0.00000 -0.01031 -0.01035 -0.00137 D11 -0.55013 0.00019 0.00000 -0.02002 -0.02002 -0.57015 D12 -2.71084 0.00004 0.00000 -0.02237 -0.02232 -2.73316 D13 1.55819 0.00004 0.00000 -0.02114 -0.02109 1.53710 D14 2.94148 0.00039 0.00000 0.01708 0.01701 2.95849 D15 0.78077 0.00023 0.00000 0.01474 0.01471 0.79548 D16 -1.23339 0.00023 0.00000 0.01597 0.01594 -1.21745 D17 1.15951 -0.00036 0.00000 -0.00467 -0.00478 1.15473 D18 -1.00120 -0.00052 0.00000 -0.00702 -0.00708 -1.00829 D19 -3.01536 -0.00052 0.00000 -0.00579 -0.00586 -3.02122 D20 1.07060 0.00029 0.00000 -0.02610 -0.02631 1.04430 D21 3.00502 0.00031 0.00000 -0.01869 -0.01867 2.98635 D22 -1.15443 -0.00022 0.00000 -0.03231 -0.03217 -1.18661 D23 -3.09548 0.00013 0.00000 -0.02690 -0.02711 -3.12259 D24 -1.16106 0.00014 0.00000 -0.01949 -0.01947 -1.18053 D25 0.96267 -0.00038 0.00000 -0.03310 -0.03298 0.92970 D26 -1.03792 0.00050 0.00000 -0.02474 -0.02493 -1.06286 D27 0.89650 0.00051 0.00000 -0.01732 -0.01729 0.87920 D28 3.02023 -0.00001 0.00000 -0.03094 -0.03080 2.98943 D29 2.94794 0.00009 0.00000 0.00174 0.00178 2.94972 D30 -0.03235 0.00003 0.00000 0.00894 0.00897 -0.02338 D31 -0.60909 -0.00015 0.00000 0.00685 0.00687 -0.60222 D32 2.69380 -0.00022 0.00000 0.01405 0.01406 2.70786 D33 1.19625 0.00088 0.00000 -0.00035 -0.00048 1.19577 D34 -1.78404 0.00082 0.00000 0.00685 0.00671 -1.77733 D35 2.75876 0.00019 0.00000 -0.01454 -0.01459 2.74417 D36 -1.51049 0.00011 0.00000 -0.01489 -0.01493 -1.52542 D37 0.59863 -0.00001 0.00000 -0.01792 -0.01793 0.58070 D38 -0.77801 -0.00017 0.00000 -0.01166 -0.01165 -0.78966 D39 1.23593 -0.00025 0.00000 -0.01201 -0.01199 1.22394 D40 -2.93814 -0.00038 0.00000 -0.01504 -0.01498 -2.95312 D41 1.01004 0.00078 0.00000 0.00475 0.00480 1.01484 D42 3.02398 0.00069 0.00000 0.00440 0.00446 3.02844 D43 -1.15008 0.00057 0.00000 0.00137 0.00146 -1.14862 D44 -2.93053 -0.00131 0.00000 -0.04024 -0.04027 -2.97080 D45 -0.99288 -0.00058 0.00000 -0.03402 -0.03390 -1.02678 D46 1.24162 -0.00064 0.00000 -0.03755 -0.03751 1.20411 D47 1.22672 -0.00043 0.00000 -0.03059 -0.03059 1.19613 D48 -3.11882 0.00030 0.00000 -0.02436 -0.02422 3.14015 D49 -0.88431 0.00024 0.00000 -0.02789 -0.02783 -0.91215 D50 -0.82961 -0.00066 0.00000 -0.03425 -0.03428 -0.86389 D51 1.10804 0.00007 0.00000 -0.02803 -0.02791 1.08013 D52 -2.94064 0.00001 0.00000 -0.03156 -0.03153 -2.97217 D53 -0.03238 0.00013 0.00000 0.02538 0.02537 -0.00701 D54 2.12897 0.00063 0.00000 0.02910 0.02907 2.15804 D55 -2.12219 0.00022 0.00000 0.02602 0.02600 -2.09619 D56 -2.19582 -0.00044 0.00000 0.02291 0.02293 -2.17289 D57 -0.03447 0.00007 0.00000 0.02664 0.02663 -0.00784 D58 1.99756 -0.00034 0.00000 0.02356 0.02356 2.02112 D59 2.05841 -0.00020 0.00000 0.02227 0.02228 2.08069 D60 -2.06343 0.00031 0.00000 0.02599 0.02598 -2.03744 D61 -0.03140 -0.00010 0.00000 0.02291 0.02291 -0.00849 D62 1.94881 -0.00005 0.00000 -0.00497 -0.00509 1.94371 D63 -1.18610 -0.00042 0.00000 -0.01446 -0.01457 -1.20067 D64 -0.00767 0.00003 0.00000 -0.00027 -0.00027 -0.00794 D65 3.14062 -0.00033 0.00000 -0.00976 -0.00975 3.13086 D66 -2.67545 0.00023 0.00000 -0.00147 -0.00144 -2.67689 D67 0.47284 -0.00014 0.00000 -0.01096 -0.01092 0.46191 D68 -0.04199 0.00000 0.00000 0.03186 0.03192 -0.01007 D69 -1.85473 -0.00110 0.00000 -0.00480 -0.00478 -1.85951 D70 1.72219 -0.00036 0.00000 0.05724 0.05732 1.77951 D71 1.80678 0.00116 0.00000 0.03983 0.03993 1.84671 D72 -0.00596 0.00005 0.00000 0.00317 0.00323 -0.00273 D73 -2.71222 0.00079 0.00000 0.06521 0.06533 -2.64690 D74 -1.84192 0.00065 0.00000 0.04048 0.04056 -1.80136 D75 2.62852 -0.00045 0.00000 0.00382 0.00386 2.63238 D76 -0.07775 0.00029 0.00000 0.06586 0.06596 -0.01178 D77 0.01873 -0.00011 0.00000 -0.00285 -0.00293 0.01580 D78 -3.12816 0.00018 0.00000 0.00467 0.00457 -3.12359 D79 -1.90774 -0.00062 0.00000 -0.02641 -0.02630 -1.93404 D80 1.23482 -0.00024 0.00000 -0.02290 -0.02291 1.21191 D81 0.01770 -0.00013 0.00000 -0.00504 -0.00515 0.01256 D82 -3.12293 0.00026 0.00000 -0.00154 -0.00175 -3.12468 D83 2.74773 -0.00048 0.00000 -0.05889 -0.05839 2.68934 D84 -0.39290 -0.00010 0.00000 -0.05538 -0.05500 -0.44790 D85 -0.02241 0.00014 0.00000 0.00478 0.00490 -0.01751 D86 3.11842 -0.00016 0.00000 0.00202 0.00222 3.12065 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.154593 0.001800 NO RMS Displacement 0.025458 0.001200 NO Predicted change in Energy=-3.034980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433467 0.588970 -0.224137 2 6 0 -2.093086 0.391696 0.103903 3 6 0 -3.048525 2.928910 0.103234 4 6 0 -3.925736 1.896296 -0.225426 5 1 0 -4.041051 -0.234840 -0.625509 6 1 0 -4.924976 2.114708 -0.628913 7 1 0 -3.337552 3.980225 -0.058013 8 1 0 -1.615587 -0.588382 -0.058304 9 6 0 -1.984335 2.695090 1.119234 10 1 0 -1.142693 3.426411 0.977126 11 1 0 -2.430370 2.918712 2.128849 12 6 0 -1.444305 1.271927 1.115842 13 1 0 -0.330637 1.283531 0.963804 14 1 0 -1.620040 0.807452 2.126563 15 6 0 -1.889105 2.671531 -1.712319 16 6 0 -0.735262 3.559547 -1.402938 17 6 0 -1.399932 1.349142 -1.719532 18 8 0 0.417521 2.769281 -1.219646 19 8 0 -0.584622 4.764836 -1.283326 20 6 0 0.055426 1.421384 -1.418639 21 1 0 -1.805886 0.517739 -2.300490 22 8 0 0.955289 0.603069 -1.317002 23 1 0 -2.734140 3.046039 -2.294803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.393882 2.711148 0.000000 4 C 1.396936 2.393926 1.394205 0.000000 5 H 1.099510 2.172362 3.394921 2.171429 0.000000 6 H 2.171709 3.394906 2.172563 1.099539 2.510321 7 H 3.396676 3.801638 1.102180 2.171808 4.310886 8 H 2.172175 1.102211 3.801414 3.396813 2.515868 9 C 2.887970 2.519593 1.489774 2.493034 3.982299 10 H 3.839498 3.297767 2.154853 3.395985 4.936971 11 H 3.459833 3.255760 2.117861 2.970533 4.486164 12 C 2.493739 1.489881 2.518826 2.889002 3.470698 13 H 3.394285 2.154305 3.291621 3.835947 4.312603 14 H 2.976918 2.118439 3.261137 3.468958 3.810718 15 C 2.989448 2.921972 2.169501 2.638125 3.776112 16 C 4.182608 3.761587 2.831510 3.785771 5.092152 17 C 2.636159 2.173036 2.921644 2.985200 3.268241 18 O 4.535956 3.702411 3.713350 4.540315 5.408938 19 O 5.164848 4.829516 3.371052 4.528876 6.113623 20 C 3.780492 2.827455 3.771372 4.183175 4.489238 21 H 2.639192 2.424763 3.624333 3.271096 2.892732 22 O 4.522800 3.369902 4.843256 5.166079 5.113088 23 H 3.288450 3.634595 2.421392 2.650308 3.906242 6 7 8 9 10 6 H 0.000000 7 H 2.515153 0.000000 8 H 4.310956 4.882349 0.000000 9 C 3.469903 2.206508 3.507672 0.000000 10 H 4.313420 2.489102 4.173045 1.124004 0.000000 11 H 3.804567 2.594640 4.212744 1.126178 1.800649 12 C 3.983656 3.506735 2.206515 1.522181 2.179911 13 H 4.933108 4.166270 2.489951 2.179765 2.291626 14 H 4.497129 4.217666 2.592685 2.170392 2.899657 15 C 3.271136 2.558790 3.665734 2.833251 2.891381 16 C 4.498931 2.959343 4.448407 2.944286 2.418353 17 C 3.768485 3.665735 2.561286 3.195574 3.413676 18 O 5.414767 4.112949 4.093427 3.353323 2.773426 19 O 5.127388 3.113781 5.587531 3.466314 2.685604 20 C 5.090066 4.462205 2.946516 3.496248 3.345939 21 H 3.882422 4.400399 2.507412 4.057981 4.432038 22 O 6.110321 5.605240 3.100528 4.353525 4.199500 23 H 2.905568 2.498007 4.411587 3.512978 3.658265 11 12 13 14 15 11 H 0.000000 12 C 2.170346 0.000000 13 H 2.905172 1.124059 0.000000 14 H 2.261428 1.126134 1.800339 0.000000 15 C 3.886983 3.186727 3.393671 4.276003 0.000000 16 C 3.969582 3.475658 3.308389 4.562263 1.488503 17 C 4.281984 2.836773 2.889289 3.890286 1.409984 18 O 4.398321 3.341103 2.744931 4.381500 2.360679 19 O 4.296266 4.323826 4.151336 5.325441 2.503525 20 C 4.583213 2.948750 2.417454 3.968949 2.330304 21 H 5.076780 3.517224 3.663116 4.440414 2.234209 22 O 5.357123 3.481975 2.705311 4.304908 3.539122 23 H 4.435897 4.055076 4.416082 5.079465 1.092533 16 17 18 19 20 16 C 0.000000 17 C 2.329787 0.000000 18 O 1.409618 2.360046 0.000000 19 O 1.220542 3.538639 2.233961 0.000000 20 C 2.279731 1.487892 1.409801 3.406852 0.000000 21 H 3.347302 1.092494 3.343831 4.534748 2.249160 22 O 3.406773 2.503142 2.234087 4.437652 1.220541 23 H 2.248250 2.233944 3.341486 2.932197 3.344973 21 22 23 21 H 0.000000 22 O 2.932340 0.000000 23 H 2.693322 4.531675 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 -2.302279 -0.718275 -0.655653 2 6 0 -1.360833 -1.360057 0.147429 3 6 0 -1.380930 1.350869 0.119221 4 6 0 -2.312211 0.678542 -0.671031 5 1 0 -2.908099 -1.287043 -1.375657 6 1 0 -2.924818 1.223062 -1.403968 7 1 0 -1.230480 2.436638 0.004026 8 1 0 -1.192331 -2.445305 0.054084 9 6 0 -0.975772 0.773375 1.431386 10 1 0 0.029286 1.171889 1.738680 11 1 0 -1.710800 1.142176 2.200799 12 6 0 -0.959415 -0.748653 1.445425 13 1 0 0.056460 -1.119537 1.751942 14 1 0 -1.679859 -1.118880 2.227774 15 6 0 0.290338 0.701485 -1.102210 16 6 0 1.420074 1.143212 -0.239531 17 6 0 0.296506 -0.708479 -1.097866 18 8 0 2.077381 0.007484 0.275341 19 8 0 1.874733 2.225011 0.096204 20 6 0 1.431530 -1.136488 -0.236268 21 1 0 -0.064387 -1.354428 -1.901637 22 8 0 1.899108 -2.212572 0.100086 23 1 0 -0.066800 1.338863 -1.914509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201374 0.8802915 0.6750387 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 470.5143121458 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008285 0.003131 0.003836 Ang= -1.11 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) = -0.504147866569E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000202337 -0.000053997 -0.000151006 2 6 0.000065099 0.000059298 0.000331352 3 6 -0.000069473 0.000059157 0.000329119 4 6 -0.000075904 -0.000014720 -0.000144510 5 1 -0.000027547 0.000044767 -0.000074556 6 1 0.000035386 -0.000093800 -0.000031262 7 1 0.000055306 0.000053935 0.000013478 8 1 -0.000001046 -0.000003528 0.000046605 9 6 0.000122457 -0.000048967 -0.000064979 10 1 -0.000026540 -0.000008397 -0.000018809 11 1 0.000024744 0.000009138 -0.000001970 12 6 0.000184104 -0.000011797 -0.000136072 13 1 0.000004888 0.000002555 -0.000004200 14 1 -0.000038405 -0.000005876 -0.000021052 15 6 0.000244517 -0.000174665 -0.000189379 16 6 -0.000035468 -0.000007369 0.000027486 17 6 -0.000202834 0.000160457 0.000109335 18 8 -0.000075759 -0.000043533 -0.000026024 19 8 -0.000000481 -0.000040066 -0.000028976 20 6 0.000056047 0.000057179 -0.000014299 21 1 0.000132622 -0.000003346 -0.000071574 22 8 -0.000064900 0.000028941 0.000070785 23 1 -0.000104474 0.000034633 0.000050505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331352 RMS 0.000101101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214135 RMS 0.000045754 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 8 11 21 23 24 25 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 --- -0.08872 0.00135 0.00451 0.00623 0.00814 Eigenvalues --- 0.01234 0.01463 0.01647 0.01886 0.02084 Eigenvalues --- 0.02407 0.02754 0.03111 0.03388 0.03559 Eigenvalues --- 0.03671 0.03693 0.03739 0.03889 0.04053 Eigenvalues --- 0.04146 0.04172 0.04649 0.04805 0.06000 Eigenvalues --- 0.06635 0.07028 0.07256 0.07347 0.08238 Eigenvalues --- 0.08957 0.09655 0.10158 0.12066 0.12791 Eigenvalues --- 0.13578 0.14216 0.16021 0.16762 0.26902 Eigenvalues --- 0.28929 0.30541 0.31727 0.31926 0.32049 Eigenvalues --- 0.32249 0.32378 0.33027 0.33569 0.34043 Eigenvalues --- 0.35206 0.37292 0.37970 0.38699 0.39324 Eigenvalues --- 0.40631 0.41214 0.47181 0.49561 0.56285 Eigenvalues --- 0.74067 1.28778 1.29729 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.59358 0.51801 0.20307 -0.19346 -0.18000 D75 R18 D74 A33 D67 1 0.14342 -0.14291 0.13082 -0.12971 -0.12758 RFO step: Lambda0=1.394011003D-08 Lambda=-1.64746205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01215448 RMS(Int)= 0.00005111 Iteration 2 RMS(Cart)= 0.00006896 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00021 0.00000 0.00096 0.00097 2.63519 R2 2.63983 -0.00004 0.00000 -0.00064 -0.00062 2.63920 R3 2.07777 0.00001 0.00000 -0.00001 -0.00001 2.07777 R4 2.08288 0.00000 0.00000 -0.00006 -0.00006 2.08282 R5 2.81547 -0.00007 0.00000 -0.00104 -0.00105 2.81442 R6 4.10644 0.00001 0.00000 -0.00315 -0.00315 4.10329 R7 2.63467 0.00017 0.00000 0.00049 0.00050 2.63516 R8 2.08282 0.00003 0.00000 0.00011 0.00011 2.08293 R9 2.81526 0.00004 0.00000 0.00010 0.00010 2.81536 R10 4.09976 0.00004 0.00000 0.00189 0.00189 4.10165 R11 2.07783 -0.00004 0.00000 -0.00011 -0.00011 2.07771 R12 2.12406 -0.00002 0.00000 0.00007 0.00007 2.12413 R13 2.12817 -0.00001 0.00000 -0.00007 -0.00007 2.12810 R14 2.87651 -0.00003 0.00000 -0.00029 -0.00029 2.87621 R15 2.12416 0.00001 0.00000 -0.00009 -0.00009 2.12408 R16 2.12808 -0.00001 0.00000 0.00012 0.00012 2.12820 R17 2.81286 -0.00007 0.00000 -0.00062 -0.00062 2.81224 R18 2.66448 -0.00014 0.00000 0.00009 0.00007 2.66456 R19 2.06459 0.00007 0.00000 0.00011 0.00011 2.06470 R20 2.66379 -0.00007 0.00000 -0.00005 -0.00005 2.66374 R21 2.30649 -0.00004 0.00000 -0.00003 -0.00003 2.30646 R22 2.81171 -0.00002 0.00000 0.00055 0.00055 2.81226 R23 2.06451 -0.00001 0.00000 0.00011 0.00011 2.06463 R24 2.66414 -0.00009 0.00000 -0.00035 -0.00035 2.66379 R25 2.30649 -0.00006 0.00000 -0.00002 -0.00002 2.30647 A1 2.06179 -0.00006 0.00000 -0.00047 -0.00048 2.06131 A2 2.10741 0.00009 0.00000 0.00162 0.00162 2.10903 A3 2.10148 -0.00002 0.00000 -0.00113 -0.00113 2.10035 A4 2.10339 -0.00003 0.00000 -0.00060 -0.00059 2.10280 A5 2.08857 0.00012 0.00000 0.00067 0.00067 2.08924 A6 1.61771 -0.00005 0.00000 0.00190 0.00188 1.61959 A7 2.02266 -0.00006 0.00000 -0.00047 -0.00048 2.02219 A8 1.70127 0.00003 0.00000 0.00057 0.00059 1.70186 A9 1.74236 -0.00005 0.00000 -0.00150 -0.00151 1.74084 A10 2.10248 -0.00001 0.00000 0.00152 0.00152 2.10400 A11 2.08744 0.00006 0.00000 0.00182 0.00181 2.08926 A12 1.62192 -0.00004 0.00000 -0.00507 -0.00508 1.61684 A13 2.02283 -0.00002 0.00000 -0.00174 -0.00174 2.02109 A14 1.70204 0.00001 0.00000 0.00048 0.00051 1.70255 A15 1.74198 -0.00005 0.00000 0.00079 0.00078 1.74276 A16 2.06145 -0.00001 0.00000 0.00030 0.00029 2.06173 A17 2.10190 -0.00008 0.00000 -0.00232 -0.00231 2.09959 A18 2.10734 0.00009 0.00000 0.00192 0.00193 2.10928 A19 1.92468 -0.00002 0.00000 -0.00098 -0.00097 1.92371 A20 1.87267 0.00001 0.00000 0.00039 0.00039 1.87307 A21 1.98084 0.00001 0.00000 0.00099 0.00097 1.98180 A22 1.85534 0.00000 0.00000 -0.00030 -0.00031 1.85503 A23 1.92025 0.00002 0.00000 -0.00002 -0.00002 1.92022 A24 1.90515 -0.00002 0.00000 -0.00014 -0.00012 1.90503 A25 1.98166 -0.00001 0.00000 -0.00083 -0.00085 1.98081 A26 1.92374 0.00000 0.00000 0.00062 0.00063 1.92437 A27 1.87336 -0.00001 0.00000 -0.00047 -0.00046 1.87290 A28 1.91999 0.00002 0.00000 0.00071 0.00071 1.92071 A29 1.90526 -0.00002 0.00000 -0.00039 -0.00037 1.90488 A30 1.85486 0.00001 0.00000 0.00038 0.00038 1.85524 A31 1.74117 -0.00004 0.00000 -0.00689 -0.00686 1.73431 A32 1.87649 -0.00002 0.00000 -0.00185 -0.00192 1.87457 A33 1.56294 0.00001 0.00000 0.00374 0.00377 1.56671 A34 1.86675 0.00002 0.00000 0.00058 0.00058 1.86732 A35 2.10120 -0.00002 0.00000 0.00038 0.00038 2.10158 A36 2.19828 0.00003 0.00000 0.00114 0.00114 2.19941 A37 1.90340 0.00000 0.00000 -0.00012 -0.00013 1.90327 A38 2.35346 0.00000 0.00000 0.00008 0.00008 2.35353 A39 2.02633 0.00000 0.00000 0.00005 0.00005 2.02638 A40 1.87368 0.00004 0.00000 0.00198 0.00191 1.87558 A41 1.73524 -0.00005 0.00000 0.00471 0.00474 1.73998 A42 1.56318 0.00001 0.00000 -0.00140 -0.00137 1.56181 A43 1.86793 -0.00001 0.00000 -0.00070 -0.00070 1.86723 A44 2.19881 0.00003 0.00000 0.00043 0.00043 2.19924 A45 2.10360 -0.00003 0.00000 -0.00221 -0.00222 2.10138 A46 1.88348 -0.00001 0.00000 0.00002 0.00002 1.88350 A47 1.90307 0.00000 0.00000 0.00026 0.00025 1.90332 A48 2.35383 -0.00001 0.00000 -0.00018 -0.00018 2.35365 A49 2.02628 0.00001 0.00000 -0.00007 -0.00007 2.02621 D1 -2.94621 -0.00003 0.00000 -0.00214 -0.00213 -2.94834 D2 0.60054 -0.00009 0.00000 -0.00091 -0.00090 0.59964 D3 -1.19559 -0.00002 0.00000 -0.00041 -0.00038 -1.19597 D4 0.02676 -0.00002 0.00000 -0.00215 -0.00215 0.02461 D5 -2.70967 -0.00008 0.00000 -0.00092 -0.00093 -2.71060 D6 1.77739 -0.00002 0.00000 -0.00043 -0.00041 1.77698 D7 -0.00145 0.00001 0.00000 0.00290 0.00290 0.00145 D8 2.97220 0.00003 0.00000 0.00251 0.00250 2.97469 D9 -2.97502 -0.00001 0.00000 0.00264 0.00265 -2.97236 D10 -0.00137 0.00002 0.00000 0.00225 0.00225 0.00088 D11 -0.57015 0.00007 0.00000 -0.00688 -0.00688 -0.57703 D12 -2.73316 0.00005 0.00000 -0.00769 -0.00768 -2.74084 D13 1.53710 0.00004 0.00000 -0.00820 -0.00820 1.52890 D14 2.95849 0.00001 0.00000 -0.00566 -0.00567 2.95282 D15 0.79548 -0.00001 0.00000 -0.00647 -0.00647 0.78901 D16 -1.21745 -0.00002 0.00000 -0.00698 -0.00698 -1.22444 D17 1.15473 0.00002 0.00000 -0.00537 -0.00540 1.14933 D18 -1.00829 -0.00001 0.00000 -0.00618 -0.00619 -1.01448 D19 -3.02122 -0.00001 0.00000 -0.00669 -0.00671 -3.02793 D20 1.04430 0.00005 0.00000 -0.01582 -0.01583 1.02846 D21 2.98635 0.00004 0.00000 -0.01411 -0.01411 2.97224 D22 -1.18661 0.00001 0.00000 -0.01620 -0.01620 -1.20281 D23 -3.12259 0.00002 0.00000 -0.01600 -0.01601 -3.13860 D24 -1.18053 0.00000 0.00000 -0.01429 -0.01429 -1.19482 D25 0.92970 -0.00003 0.00000 -0.01638 -0.01638 0.91331 D26 -1.06286 -0.00005 0.00000 -0.01671 -0.01671 -1.07957 D27 0.87920 -0.00007 0.00000 -0.01500 -0.01499 0.86421 D28 2.98943 -0.00010 0.00000 -0.01709 -0.01709 2.97234 D29 2.94972 0.00001 0.00000 -0.00064 -0.00065 2.94907 D30 -0.02338 0.00001 0.00000 0.00018 0.00018 -0.02320 D31 -0.60222 0.00010 0.00000 0.00339 0.00339 -0.59883 D32 2.70786 0.00009 0.00000 0.00421 0.00422 2.71209 D33 1.19577 0.00002 0.00000 0.00163 0.00160 1.19737 D34 -1.77733 0.00002 0.00000 0.00245 0.00243 -1.77489 D35 2.74417 -0.00005 0.00000 -0.01090 -0.01091 2.73326 D36 -1.52542 -0.00006 0.00000 -0.01155 -0.01156 -1.53698 D37 0.58070 -0.00007 0.00000 -0.01084 -0.01084 0.56986 D38 -0.78966 0.00003 0.00000 -0.00635 -0.00635 -0.79601 D39 1.22394 0.00002 0.00000 -0.00701 -0.00701 1.21693 D40 -2.95312 0.00001 0.00000 -0.00630 -0.00629 -2.95941 D41 1.01484 0.00001 0.00000 -0.00588 -0.00586 1.00899 D42 3.02844 0.00000 0.00000 -0.00653 -0.00651 3.02193 D43 -1.14862 -0.00001 0.00000 -0.00582 -0.00579 -1.15441 D44 -2.97080 -0.00005 0.00000 -0.01460 -0.01460 -2.98540 D45 -1.02678 -0.00006 0.00000 -0.01734 -0.01732 -1.04410 D46 1.20411 -0.00003 0.00000 -0.01508 -0.01507 1.18904 D47 1.19613 -0.00004 0.00000 -0.01527 -0.01528 1.18086 D48 3.14015 -0.00004 0.00000 -0.01801 -0.01800 3.12215 D49 -0.91215 -0.00002 0.00000 -0.01575 -0.01575 -0.92790 D50 -0.86389 -0.00001 0.00000 -0.01378 -0.01378 -0.87767 D51 1.08013 -0.00001 0.00000 -0.01651 -0.01650 1.06362 D52 -2.97217 0.00002 0.00000 -0.01426 -0.01425 -2.98642 D53 -0.00701 -0.00001 0.00000 0.01172 0.01172 0.00470 D54 2.15804 0.00000 0.00000 0.01248 0.01247 2.17050 D55 -2.09619 0.00002 0.00000 0.01312 0.01311 -2.08308 D56 -2.17289 -0.00001 0.00000 0.01229 0.01230 -2.16059 D57 -0.00784 0.00001 0.00000 0.01305 0.01305 0.00521 D58 2.02112 0.00002 0.00000 0.01369 0.01370 2.03481 D59 2.08069 -0.00001 0.00000 0.01275 0.01276 2.09345 D60 -2.03744 0.00001 0.00000 0.01351 0.01351 -2.02394 D61 -0.00849 0.00002 0.00000 0.01415 0.01415 0.00566 D62 1.94371 -0.00003 0.00000 -0.00815 -0.00820 1.93551 D63 -1.20067 -0.00002 0.00000 -0.00768 -0.00773 -1.20840 D64 -0.00794 0.00000 0.00000 -0.00358 -0.00357 -0.01151 D65 3.13086 0.00001 0.00000 -0.00311 -0.00310 3.12777 D66 -2.67689 -0.00005 0.00000 -0.00782 -0.00782 -2.68471 D67 0.46191 -0.00004 0.00000 -0.00735 -0.00734 0.45457 D68 -0.01007 0.00001 0.00000 0.01913 0.01913 0.00906 D69 -1.85951 0.00005 0.00000 0.01332 0.01331 -1.84621 D70 1.77951 0.00007 0.00000 0.01909 0.01907 1.79858 D71 1.84671 -0.00004 0.00000 0.01085 0.01086 1.85757 D72 -0.00273 0.00001 0.00000 0.00504 0.00504 0.00231 D73 -2.64690 0.00002 0.00000 0.01081 0.01080 -2.63609 D74 -1.80136 0.00000 0.00000 0.01511 0.01513 -1.78622 D75 2.63238 0.00004 0.00000 0.00930 0.00931 2.64170 D76 -0.01178 0.00006 0.00000 0.01507 0.01508 0.00330 D77 0.01580 0.00000 0.00000 0.00048 0.00046 0.01626 D78 -3.12359 -0.00001 0.00000 0.00011 0.00009 -3.12350 D79 -1.93404 -0.00003 0.00000 -0.00873 -0.00868 -1.94272 D80 1.21191 -0.00005 0.00000 -0.01118 -0.01114 1.20077 D81 0.01256 -0.00001 0.00000 -0.00494 -0.00495 0.00761 D82 -3.12468 -0.00003 0.00000 -0.00738 -0.00740 -3.13208 D83 2.68934 0.00000 0.00000 -0.00945 -0.00944 2.67989 D84 -0.44790 -0.00003 0.00000 -0.01190 -0.01190 -0.45980 D85 -0.01751 0.00001 0.00000 0.00267 0.00269 -0.01482 D86 3.12065 0.00003 0.00000 0.00460 0.00462 3.12527 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.051039 0.001800 NO RMS Displacement 0.012156 0.001200 NO Predicted change in Energy=-8.315873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437993 0.592504 -0.227566 2 6 0 -2.098413 0.388233 0.101644 3 6 0 -3.041781 2.929737 0.106716 4 6 0 -3.924085 1.901783 -0.224027 5 1 0 -4.049836 -0.226019 -0.633255 6 1 0 -4.922971 2.123689 -0.626318 7 1 0 -3.324733 3.983322 -0.050857 8 1 0 -1.625893 -0.593937 -0.062268 9 6 0 -1.973639 2.689350 1.117095 10 1 0 -1.126370 3.412442 0.966283 11 1 0 -2.410676 2.921523 2.128673 12 6 0 -1.446456 1.261539 1.116723 13 1 0 -0.331903 1.262344 0.971206 14 1 0 -1.633027 0.798734 2.126338 15 6 0 -1.894140 2.666915 -1.716719 16 6 0 -0.747649 3.565812 -1.413061 17 6 0 -1.395403 1.348043 -1.714775 18 8 0 0.410069 2.785385 -1.219224 19 8 0 -0.605813 4.773181 -1.304306 20 6 0 0.058040 1.433370 -1.406704 21 1 0 -1.788920 0.511681 -2.297286 22 8 0 0.962355 0.622022 -1.289993 23 1 0 -2.743834 3.031618 -2.298759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394482 0.000000 3 C 2.394031 2.710943 0.000000 4 C 1.396607 2.393737 1.394468 0.000000 5 H 1.099507 2.173806 3.394485 2.170443 0.000000 6 H 2.169952 3.394092 2.173920 1.099478 2.506699 7 H 3.397307 3.801550 1.102240 2.173020 4.310860 8 H 2.172250 1.102180 3.801259 3.396538 2.517317 9 C 2.889500 2.518303 1.489825 2.494616 3.984180 10 H 3.836787 3.292159 2.154219 3.395017 4.933921 11 H 3.468655 3.259434 2.118176 2.977494 4.496900 12 C 2.494181 1.489328 2.519535 2.888974 3.471720 13 H 3.396106 2.154244 3.297116 3.839432 4.314226 14 H 2.973432 2.117659 3.256475 3.462640 3.808731 15 C 2.983997 2.922424 2.170500 2.633294 3.766960 16 C 4.181377 3.770399 2.824421 3.777902 5.088273 17 C 2.637196 2.171368 2.920641 2.987171 3.270072 18 O 4.538689 3.712616 3.700571 4.533880 5.413194 19 O 5.163204 4.840694 3.364997 4.519166 6.107668 20 C 3.784133 2.831557 3.760112 4.180366 4.497381 21 H 2.647587 2.421960 3.632613 3.284771 2.902575 22 O 4.526884 3.370402 4.827985 5.162496 5.125674 23 H 3.274290 3.628497 2.425997 2.640840 3.884810 6 7 8 9 10 6 H 0.000000 7 H 2.518681 0.000000 8 H 4.309799 4.882365 0.000000 9 C 3.472466 2.205432 3.505966 0.000000 10 H 4.314098 2.488630 4.166356 1.124042 0.000000 11 H 3.812891 2.590997 4.215990 1.126142 1.800443 12 C 3.983422 3.507031 2.205677 1.522027 2.179787 13 H 4.936791 4.171974 2.487622 2.180120 2.292187 14 H 4.489582 4.212320 2.594143 2.170027 2.904117 15 C 3.264642 2.560199 3.666377 2.835017 2.888561 16 C 4.486870 2.944704 4.460882 2.944983 2.414174 17 C 3.772280 3.665465 2.560311 3.186369 3.394437 18 O 5.406542 4.092540 4.111388 3.339113 2.744138 19 O 5.110512 3.096375 5.602605 3.475123 2.697807 20 C 5.088812 4.447890 2.958566 3.474876 3.309173 21 H 3.900382 4.411060 2.498855 4.053931 4.416364 22 O 6.110035 5.586852 3.112056 4.322959 4.152108 23 H 2.893101 2.509232 4.404127 3.518296 3.663566 11 12 13 14 15 11 H 0.000000 12 C 2.170094 0.000000 13 H 2.900673 1.124013 0.000000 14 H 2.260747 1.126197 1.800607 0.000000 15 C 3.888274 3.194353 3.411502 4.281047 0.000000 16 C 3.965432 3.492537 3.341188 4.579078 1.488176 17 C 4.275361 2.833279 2.890134 3.887461 1.410023 18 O 4.379904 3.350439 2.769145 4.394748 2.360279 19 O 4.297849 4.347377 4.192727 5.349833 2.503244 20 C 4.561584 2.942909 2.415732 3.967978 2.329968 21 H 5.077699 3.512126 3.656424 4.435668 2.234538 22 O 5.324690 3.464626 2.682935 4.294013 3.538819 23 H 4.441313 4.059789 4.431750 5.079482 1.092592 16 17 18 19 20 16 C 0.000000 17 C 2.330047 0.000000 18 O 1.409592 2.360351 0.000000 19 O 1.220527 3.538857 2.233962 0.000000 20 C 2.279580 1.488182 1.409617 3.406688 0.000000 21 H 3.345715 1.092554 3.341781 4.532784 2.248089 22 O 3.406634 2.503311 2.233868 4.437508 1.220529 23 H 2.248239 2.234665 3.342623 2.931401 3.346738 21 22 23 21 H 0.000000 22 O 2.931949 0.000000 23 H 2.694800 4.534269 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 -2.311431 -0.680998 -0.668841 2 6 0 -1.380344 -1.351474 0.123699 3 6 0 -1.360105 1.359304 0.145734 4 6 0 -2.301486 0.715520 -0.656691 5 1 0 -2.924287 -1.225713 -1.401376 6 1 0 -2.907334 1.280832 -1.379341 7 1 0 -1.192925 2.444783 0.052363 8 1 0 -1.228562 -2.437273 0.010546 9 6 0 -0.957187 0.750533 1.444439 10 1 0 0.058346 1.123272 1.749774 11 1 0 -1.677872 1.121218 2.226361 12 6 0 -0.971971 -0.771380 1.433211 13 1 0 0.034285 -1.168760 1.738075 14 1 0 -1.704305 -1.139280 2.205646 15 6 0 0.294384 0.707861 -1.098999 16 6 0 1.429361 1.136731 -0.237277 17 6 0 0.289749 -0.702149 -1.102679 18 8 0 2.076836 -0.006478 0.273408 19 8 0 1.894405 2.213329 0.100888 20 6 0 1.419920 -1.142827 -0.240587 21 1 0 -0.069457 -1.341161 -1.912808 22 8 0 1.875008 -2.224134 0.096106 23 1 0 -0.063231 1.353618 -1.904522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200326 0.8812779 0.6757106 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 470.5929591880 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005467 -0.000301 0.004702 Ang= -0.83 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) = -0.504166362987E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 0.000359348 -0.000212396 0.000108779 2 6 -0.000322950 -0.000255095 -0.000237806 3 6 -0.000199894 -0.000180881 0.000005269 4 6 -0.000035746 0.000334913 0.000065910 5 1 0.000121633 -0.000059174 0.000012874 6 1 0.000017898 0.000197220 0.000006316 7 1 -0.000095989 -0.000034951 -0.000061517 8 1 -0.000005281 -0.000058886 0.000007691 9 6 0.000017128 0.000091189 0.000011849 10 1 0.000013024 0.000003846 0.000039667 11 1 -0.000013520 0.000006019 0.000003957 12 6 -0.000005646 0.000150469 0.000144512 13 1 -0.000005267 0.000020620 0.000027381 14 1 0.000036834 -0.000014138 0.000013943 15 6 0.000174078 -0.000009109 -0.000040132 16 6 0.000011733 0.000013843 0.000014352 17 6 -0.000094385 0.000031528 -0.000096328 18 8 0.000037610 0.000022677 0.000000224 19 8 0.000001219 0.000027677 -0.000011879 20 6 -0.000027174 -0.000016164 0.000011650 21 1 -0.000032039 0.000008470 -0.000009235 22 8 0.000042451 -0.000026893 -0.000056450 23 1 0.000004936 -0.000040783 0.000038974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359348 RMS 0.000107745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365446 RMS 0.000062362 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 8 11 21 23 24 25 26 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 --- -0.08867 0.00182 0.00435 0.00639 0.00806 Eigenvalues --- 0.01233 0.01456 0.01653 0.01884 0.02094 Eigenvalues --- 0.02405 0.02757 0.03105 0.03395 0.03554 Eigenvalues --- 0.03673 0.03692 0.03738 0.03888 0.04045 Eigenvalues --- 0.04147 0.04170 0.04642 0.04826 0.06027 Eigenvalues --- 0.06642 0.07028 0.07267 0.07350 0.08248 Eigenvalues --- 0.08942 0.09647 0.10144 0.12061 0.12793 Eigenvalues --- 0.13560 0.14176 0.16025 0.16764 0.26889 Eigenvalues --- 0.28933 0.30560 0.31753 0.31930 0.32050 Eigenvalues --- 0.32250 0.32380 0.33027 0.33637 0.34048 Eigenvalues --- 0.35206 0.37291 0.37968 0.38698 0.39321 Eigenvalues --- 0.40616 0.41211 0.47189 0.49580 0.56311 Eigenvalues --- 0.74058 1.28779 1.29730 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.58816 0.52217 0.20184 -0.19189 -0.17887 D75 R18 D74 D67 A33 1 0.14872 -0.14253 0.13820 -0.13214 -0.13052 RFO step: Lambda0=9.981493438D-07 Lambda=-7.30394014D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504286 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00030 0.00000 -0.00017 -0.00017 2.63502 R2 2.63920 0.00037 0.00000 0.00033 0.00033 2.63954 R3 2.07777 -0.00003 0.00000 -0.00003 -0.00003 2.07774 R4 2.08282 0.00005 0.00000 0.00012 0.00012 2.08294 R5 2.81442 0.00026 0.00000 0.00092 0.00092 2.81534 R6 4.10329 0.00010 0.00000 -0.00192 -0.00193 4.10136 R7 2.63516 -0.00028 0.00000 -0.00008 -0.00007 2.63509 R8 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R9 2.81536 0.00005 0.00000 -0.00015 -0.00015 2.81521 R10 4.10165 0.00011 0.00000 0.00006 0.00006 4.10171 R11 2.07771 0.00002 0.00000 0.00001 0.00001 2.07773 R12 2.12413 0.00001 0.00000 -0.00006 -0.00006 2.12407 R13 2.12810 0.00001 0.00000 0.00005 0.00005 2.12815 R14 2.87621 0.00006 0.00000 0.00016 0.00016 2.87637 R15 2.12408 -0.00001 0.00000 -0.00001 -0.00001 2.12407 R16 2.12820 0.00001 0.00000 -0.00006 -0.00006 2.12814 R17 2.81224 0.00004 0.00000 0.00007 0.00007 2.81231 R18 2.66456 -0.00002 0.00000 0.00013 0.00013 2.66469 R19 2.06470 -0.00004 0.00000 -0.00008 -0.00008 2.06462 R20 2.66374 0.00002 0.00000 0.00009 0.00009 2.66383 R21 2.30646 0.00003 0.00000 0.00002 0.00002 2.30648 R22 2.81226 0.00003 0.00000 0.00001 0.00001 2.81227 R23 2.06463 0.00001 0.00000 0.00004 0.00004 2.06467 R24 2.66379 0.00004 0.00000 0.00003 0.00003 2.66382 R25 2.30647 0.00004 0.00000 0.00002 0.00002 2.30648 A1 2.06131 0.00004 0.00000 0.00024 0.00023 2.06154 A2 2.10903 -0.00016 0.00000 -0.00151 -0.00151 2.10752 A3 2.10035 0.00012 0.00000 0.00121 0.00121 2.10156 A4 2.10280 0.00000 0.00000 0.00006 0.00006 2.10286 A5 2.08924 -0.00006 0.00000 -0.00050 -0.00050 2.08874 A6 1.61959 -0.00003 0.00000 -0.00073 -0.00074 1.61886 A7 2.02219 0.00005 0.00000 0.00007 0.00007 2.02226 A8 1.70186 0.00001 0.00000 0.00053 0.00054 1.70240 A9 1.74084 0.00003 0.00000 0.00118 0.00117 1.74202 A10 2.10400 -0.00006 0.00000 -0.00132 -0.00133 2.10268 A11 2.08926 0.00004 0.00000 -0.00031 -0.00031 2.08895 A12 1.61684 -0.00003 0.00000 0.00174 0.00174 1.61858 A13 2.02109 0.00002 0.00000 0.00114 0.00114 2.02223 A14 1.70255 0.00000 0.00000 0.00002 0.00002 1.70258 A15 1.74276 0.00003 0.00000 -0.00063 -0.00063 1.74213 A16 2.06173 -0.00002 0.00000 -0.00027 -0.00028 2.06146 A17 2.09959 0.00021 0.00000 0.00211 0.00211 2.10169 A18 2.10928 -0.00019 0.00000 -0.00181 -0.00180 2.10747 A19 1.92371 0.00003 0.00000 0.00053 0.00053 1.92424 A20 1.87307 -0.00001 0.00000 -0.00011 -0.00011 1.87296 A21 1.98180 -0.00001 0.00000 -0.00056 -0.00057 1.98123 A22 1.85503 -0.00001 0.00000 -0.00004 -0.00004 1.85498 A23 1.92022 -0.00001 0.00000 0.00010 0.00010 1.92033 A24 1.90503 0.00002 0.00000 0.00011 0.00011 1.90514 A25 1.98081 0.00000 0.00000 0.00044 0.00044 1.98125 A26 1.92437 0.00002 0.00000 -0.00019 -0.00018 1.92418 A27 1.87290 0.00000 0.00000 0.00003 0.00003 1.87293 A28 1.92071 -0.00002 0.00000 -0.00041 -0.00041 1.92030 A29 1.90488 0.00002 0.00000 0.00025 0.00025 1.90514 A30 1.85524 -0.00002 0.00000 -0.00015 -0.00015 1.85509 A31 1.73431 0.00003 0.00000 0.00331 0.00332 1.73763 A32 1.87457 0.00003 0.00000 0.00044 0.00042 1.87499 A33 1.56671 -0.00004 0.00000 -0.00202 -0.00202 1.56470 A34 1.86732 0.00002 0.00000 -0.00010 -0.00010 1.86723 A35 2.10158 0.00001 0.00000 0.00006 0.00006 2.10163 A36 2.19941 -0.00004 0.00000 -0.00060 -0.00060 2.19882 A37 1.90327 -0.00001 0.00000 0.00005 0.00005 1.90331 A38 2.35353 0.00000 0.00000 0.00001 0.00001 2.35355 A39 2.02638 0.00001 0.00000 -0.00006 -0.00006 2.02632 A40 1.87558 -0.00001 0.00000 -0.00024 -0.00025 1.87533 A41 1.73998 0.00004 0.00000 -0.00173 -0.00173 1.73825 A42 1.56181 -0.00001 0.00000 0.00193 0.00194 1.56375 A43 1.86723 -0.00001 0.00000 0.00008 0.00008 1.86730 A44 2.19924 0.00000 0.00000 -0.00042 -0.00042 2.19882 A45 2.10138 -0.00001 0.00000 0.00022 0.00022 2.10160 A46 1.88350 -0.00001 0.00000 0.00000 0.00000 1.88350 A47 1.90332 0.00001 0.00000 -0.00003 -0.00004 1.90329 A48 2.35365 -0.00001 0.00000 -0.00008 -0.00008 2.35357 A49 2.02621 0.00000 0.00000 0.00012 0.00012 2.02633 D1 -2.94834 0.00000 0.00000 -0.00054 -0.00054 -2.94888 D2 0.59964 0.00000 0.00000 0.00049 0.00049 0.60013 D3 -1.19597 0.00000 0.00000 -0.00036 -0.00035 -1.19632 D4 0.02461 -0.00001 0.00000 -0.00086 -0.00086 0.02375 D5 -2.71060 -0.00001 0.00000 0.00017 0.00017 -2.71043 D6 1.77698 -0.00001 0.00000 -0.00067 -0.00067 1.77631 D7 0.00145 -0.00002 0.00000 -0.00121 -0.00121 0.00024 D8 2.97469 -0.00006 0.00000 -0.00121 -0.00121 2.97348 D9 -2.97236 0.00002 0.00000 -0.00062 -0.00062 -2.97299 D10 0.00088 -0.00002 0.00000 -0.00062 -0.00062 0.00026 D11 -0.57703 0.00000 0.00000 0.00221 0.00221 -0.57482 D12 -2.74084 0.00001 0.00000 0.00257 0.00257 -2.73827 D13 1.52890 0.00002 0.00000 0.00282 0.00283 1.53172 D14 2.95282 0.00001 0.00000 0.00319 0.00319 2.95601 D15 0.78901 0.00002 0.00000 0.00354 0.00354 0.79256 D16 -1.22444 0.00003 0.00000 0.00380 0.00380 -1.22064 D17 1.14933 -0.00003 0.00000 0.00193 0.00192 1.15125 D18 -1.01448 -0.00002 0.00000 0.00228 0.00228 -1.01220 D19 -3.02793 -0.00001 0.00000 0.00254 0.00253 -3.02540 D20 1.02846 0.00000 0.00000 0.00679 0.00678 1.03525 D21 2.97224 0.00001 0.00000 0.00610 0.00610 2.97834 D22 -1.20281 0.00001 0.00000 0.00653 0.00653 -1.19628 D23 -3.13860 0.00001 0.00000 0.00679 0.00679 -3.13181 D24 -1.19482 0.00001 0.00000 0.00610 0.00610 -1.18872 D25 0.91331 0.00001 0.00000 0.00654 0.00654 0.91985 D26 -1.07957 0.00007 0.00000 0.00728 0.00728 -1.07229 D27 0.86421 0.00007 0.00000 0.00659 0.00659 0.87080 D28 2.97234 0.00007 0.00000 0.00703 0.00703 2.97937 D29 2.94907 -0.00002 0.00000 -0.00020 -0.00020 2.94887 D30 -0.02320 -0.00002 0.00000 -0.00059 -0.00059 -0.02379 D31 -0.59883 -0.00003 0.00000 -0.00132 -0.00132 -0.60015 D32 2.71209 -0.00003 0.00000 -0.00171 -0.00171 2.71038 D33 1.19737 0.00000 0.00000 -0.00107 -0.00108 1.19630 D34 -1.77489 0.00000 0.00000 -0.00147 -0.00147 -1.77636 D35 2.73326 0.00002 0.00000 0.00402 0.00402 2.73728 D36 -1.53698 0.00001 0.00000 0.00419 0.00419 -1.53280 D37 0.56986 0.00002 0.00000 0.00389 0.00390 0.57375 D38 -0.79601 -0.00001 0.00000 0.00242 0.00242 -0.79360 D39 1.21693 -0.00001 0.00000 0.00258 0.00258 1.21951 D40 -2.95941 -0.00001 0.00000 0.00229 0.00229 -2.95712 D41 1.00899 0.00002 0.00000 0.00243 0.00244 1.01142 D42 3.02193 0.00002 0.00000 0.00260 0.00260 3.02453 D43 -1.15441 0.00002 0.00000 0.00230 0.00231 -1.15210 D44 -2.98540 -0.00003 0.00000 0.00581 0.00581 -2.97959 D45 -1.04410 0.00001 0.00000 0.00716 0.00716 -1.03694 D46 1.18904 -0.00004 0.00000 0.00582 0.00582 1.19486 D47 1.18086 0.00004 0.00000 0.00683 0.00683 1.18769 D48 3.12215 0.00008 0.00000 0.00818 0.00818 3.13033 D49 -0.92790 0.00003 0.00000 0.00685 0.00685 -0.92104 D50 -0.87767 0.00001 0.00000 0.00579 0.00579 -0.87188 D51 1.06362 0.00005 0.00000 0.00714 0.00714 1.07076 D52 -2.98642 0.00000 0.00000 0.00581 0.00581 -2.98062 D53 0.00470 0.00001 0.00000 -0.00394 -0.00394 0.00076 D54 2.17050 0.00002 0.00000 -0.00418 -0.00418 2.16633 D55 -2.08308 0.00000 0.00000 -0.00444 -0.00444 -2.08753 D56 -2.16059 -0.00001 0.00000 -0.00430 -0.00430 -2.16489 D57 0.00521 0.00000 0.00000 -0.00454 -0.00454 0.00068 D58 2.03481 -0.00002 0.00000 -0.00480 -0.00480 2.03001 D59 2.09345 0.00000 0.00000 -0.00437 -0.00437 2.08908 D60 -2.02394 0.00001 0.00000 -0.00461 -0.00461 -2.02854 D61 0.00566 -0.00001 0.00000 -0.00487 -0.00487 0.00079 D62 1.93551 0.00005 0.00000 0.00321 0.00320 1.93871 D63 -1.20840 0.00003 0.00000 0.00249 0.00248 -1.20591 D64 -0.01151 0.00000 0.00000 0.00146 0.00146 -0.01005 D65 3.12777 -0.00003 0.00000 0.00074 0.00075 3.12851 D66 -2.68471 0.00002 0.00000 0.00283 0.00283 -2.68187 D67 0.45457 -0.00001 0.00000 0.00212 0.00212 0.45669 D68 0.00906 -0.00002 0.00000 -0.00809 -0.00809 0.00097 D69 -1.84621 -0.00006 0.00000 -0.00607 -0.00608 -1.85228 D70 1.79858 -0.00003 0.00000 -0.00592 -0.00592 1.79266 D71 1.85757 0.00003 0.00000 -0.00423 -0.00423 1.85334 D72 0.00231 -0.00001 0.00000 -0.00221 -0.00221 0.00009 D73 -2.63609 0.00002 0.00000 -0.00206 -0.00206 -2.63815 D74 -1.78622 0.00003 0.00000 -0.00547 -0.00546 -1.79169 D75 2.64170 -0.00001 0.00000 -0.00345 -0.00345 2.63825 D76 0.00330 0.00002 0.00000 -0.00329 -0.00329 0.00000 D77 0.01626 0.00000 0.00000 -0.00002 -0.00002 0.01624 D78 -3.12350 0.00002 0.00000 0.00055 0.00054 -3.12296 D79 -1.94272 0.00000 0.00000 0.00321 0.00322 -1.93951 D80 1.20077 0.00003 0.00000 0.00427 0.00428 1.20505 D81 0.00761 0.00001 0.00000 0.00228 0.00228 0.00990 D82 -3.13208 0.00004 0.00000 0.00335 0.00334 -3.12873 D83 2.67989 -0.00001 0.00000 0.00192 0.00192 2.68181 D84 -0.45980 0.00001 0.00000 0.00298 0.00298 -0.45682 D85 -0.01482 -0.00001 0.00000 -0.00137 -0.00136 -0.01618 D86 3.12527 -0.00003 0.00000 -0.00220 -0.00220 3.12307 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.021057 0.001800 NO RMS Displacement 0.005043 0.001200 NO Predicted change in Energy=-3.158001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435896 0.591122 -0.226717 2 6 0 -2.095797 0.389943 0.101904 3 6 0 -3.044897 2.929383 0.105934 4 6 0 -3.924975 1.899479 -0.224506 5 1 0 -4.044936 -0.230035 -0.631261 6 1 0 -4.923843 2.121072 -0.627034 7 1 0 -3.331064 3.981872 -0.053271 8 1 0 -1.621451 -0.591644 -0.060654 9 6 0 -1.978081 2.691939 1.118287 10 1 0 -1.133234 3.418517 0.970920 11 1 0 -2.418512 2.920634 2.129218 12 6 0 -1.445589 1.266010 1.116439 13 1 0 -0.331327 1.271451 0.968846 14 1 0 -1.628202 0.802034 2.126205 15 6 0 -1.892088 2.668746 -1.714593 16 6 0 -0.742409 3.563053 -1.409258 17 6 0 -1.397660 1.348179 -1.716008 18 8 0 0.413220 2.778414 -1.219678 19 8 0 -0.596566 4.769637 -1.297025 20 6 0 0.056831 1.428124 -1.411430 21 1 0 -1.795614 0.514345 -2.299170 22 8 0 0.959220 0.613727 -1.301136 23 1 0 -2.740198 3.037271 -2.296454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394392 0.000000 3 C 2.393951 2.711007 0.000000 4 C 1.396783 2.393979 1.394429 0.000000 5 H 1.099493 2.172797 3.394916 2.171329 0.000000 6 H 2.171402 3.394997 2.172798 1.099486 2.510020 7 H 3.396801 3.801567 1.102257 2.172191 4.310898 8 H 2.172262 1.102245 3.801524 3.396876 2.515876 9 C 2.889237 2.519142 1.489743 2.494290 3.983809 10 H 3.838066 3.294537 2.154509 3.395636 4.935274 11 H 3.465851 3.258610 2.118044 2.975266 4.493574 12 C 2.494166 1.489814 2.519070 2.889079 3.471198 13 H 3.395668 2.154529 3.294968 3.838335 4.313431 14 H 2.974640 2.118079 3.257934 3.464881 3.809119 15 C 2.985572 2.921318 2.170534 2.635291 3.769787 16 C 4.181584 3.766151 2.828214 3.781513 5.089153 17 C 2.635437 2.170349 2.921141 2.985939 3.267339 18 O 4.537169 3.707632 3.706563 4.536830 5.410375 19 O 5.164043 4.835950 3.368850 4.523982 6.109928 20 C 3.781964 2.828746 3.765221 4.181596 4.492510 21 H 2.644140 2.422961 3.630102 3.279788 2.897494 22 O 4.524591 3.369232 4.834776 5.164073 5.118812 23 H 3.278941 3.629837 2.424036 2.644095 3.892365 6 7 8 9 10 6 H 0.000000 7 H 2.515696 0.000000 8 H 4.311080 4.882610 0.000000 9 C 3.471246 2.206136 3.506994 0.000000 10 H 4.313414 2.489336 4.169400 1.124011 0.000000 11 H 3.809581 2.592727 4.215084 1.126171 1.800412 12 C 3.983602 3.507013 2.206208 1.522112 2.179915 13 H 4.935574 4.170075 2.489058 2.179889 2.291932 14 H 4.492375 4.214407 2.593209 2.170266 2.902700 15 C 3.267150 2.560261 3.665911 2.834280 2.889636 16 C 4.491723 2.952159 4.455666 2.945202 2.416378 17 C 3.770570 3.665935 2.559921 3.189954 3.402323 18 O 5.409951 4.102252 4.103720 3.345427 2.756804 19 O 5.117530 3.105636 5.596636 3.472628 2.693903 20 C 5.089457 4.454666 2.953081 3.483901 3.324682 21 H 3.894025 4.407427 2.502898 4.056381 4.423398 22 O 6.110395 5.595363 3.106699 4.335932 4.172223 23 H 2.897360 2.504648 4.406748 3.515755 3.661068 11 12 13 14 15 11 H 0.000000 12 C 2.170271 0.000000 13 H 2.902173 1.124007 0.000000 14 H 2.261209 1.126166 1.800477 0.000000 15 C 3.887859 3.190889 3.404299 4.278549 0.000000 16 C 3.967724 3.485688 3.328034 4.572457 1.488212 17 C 4.277909 2.834044 2.889878 3.887676 1.410092 18 O 4.387941 3.346637 2.759516 4.389581 2.360384 19 O 4.298539 4.338323 4.176342 5.340848 2.503294 20 C 4.570677 2.945109 2.416801 3.968146 2.330094 21 H 5.078272 3.514812 3.660228 4.437875 2.234387 22 O 5.338372 3.471779 2.692755 4.298474 3.538927 23 H 4.438880 4.057243 4.425264 5.078655 1.092549 16 17 18 19 20 16 C 0.000000 17 C 2.330046 0.000000 18 O 1.409637 2.360339 0.000000 19 O 1.220537 3.538880 2.233969 0.000000 20 C 2.279630 1.488187 1.409634 3.406718 0.000000 21 H 3.346013 1.092577 3.342194 4.533158 2.248249 22 O 3.406722 2.503282 2.233970 4.437575 1.220537 23 H 2.248271 2.234359 3.342229 2.931741 3.346042 21 22 23 21 H 0.000000 22 O 2.931732 0.000000 23 H 2.693957 4.533201 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 -2.307056 -0.696800 -0.664068 2 6 0 -1.371337 -1.355177 0.132988 3 6 0 -1.369562 1.355829 0.135197 4 6 0 -2.306274 0.699982 -0.662843 5 1 0 -2.915848 -1.252380 -1.391795 6 1 0 -2.914580 1.257639 -1.389377 7 1 0 -1.210090 2.441638 0.032448 8 1 0 -1.212988 -2.440969 0.028470 9 6 0 -0.965220 0.760105 1.439404 10 1 0 0.045939 1.143798 1.745573 11 1 0 -1.691775 1.129863 2.216358 12 6 0 -0.966764 -0.762005 1.438367 13 1 0 0.043413 -1.148132 1.744699 14 1 0 -1.694680 -1.131342 2.214239 15 6 0 0.292510 0.705310 -1.099937 16 6 0 1.425530 1.139538 -0.238260 17 6 0 0.292044 -0.704781 -1.100124 18 8 0 2.077091 -0.000583 0.274253 19 8 0 1.886806 2.218295 0.098219 20 6 0 1.424650 -1.140092 -0.238493 21 1 0 -0.066352 -1.346500 -1.908502 22 8 0 1.885014 -2.219279 0.097858 23 1 0 -0.065454 1.347457 -1.908128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200486 0.8808607 0.6754198 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 470.5578166398 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002276 0.000145 -0.001994 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197282420E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000022031 0.000011454 -0.000020944 2 6 0.000002096 0.000055116 0.000049768 3 6 -0.000045290 -0.000028176 -0.000017671 4 6 0.000049688 0.000002085 -0.000000681 5 1 -0.000021620 0.000026056 -0.000009009 6 1 0.000002180 -0.000040448 -0.000016271 7 1 0.000015417 -0.000002341 0.000003133 8 1 0.000000440 0.000004677 0.000012736 9 6 0.000018115 -0.000014369 -0.000003632 10 1 0.000003418 -0.000000664 -0.000008625 11 1 0.000001334 -0.000003838 0.000000098 12 6 0.000006466 -0.000003755 -0.000031477 13 1 0.000001545 0.000000642 -0.000005654 14 1 0.000003678 0.000001900 -0.000000785 15 6 0.000035124 0.000008959 0.000058835 16 6 -0.000007864 0.000004186 -0.000017332 17 6 -0.000022005 -0.000033675 0.000013221 18 8 -0.000006006 -0.000000697 -0.000001477 19 8 -0.000000664 -0.000005890 0.000006466 20 6 0.000000561 0.000001810 -0.000000220 21 1 0.000005847 0.000006201 -0.000019011 22 8 -0.000003458 0.000004601 0.000001444 23 1 -0.000016970 0.000006166 0.000007087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058835 RMS 0.000019201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059096 RMS 0.000011192 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 8 11 21 23 24 25 26 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 --- -0.08866 0.00115 0.00453 0.00642 0.00790 Eigenvalues --- 0.01234 0.01447 0.01654 0.01882 0.02101 Eigenvalues --- 0.02402 0.02750 0.03105 0.03401 0.03553 Eigenvalues --- 0.03671 0.03695 0.03740 0.03887 0.04062 Eigenvalues --- 0.04148 0.04168 0.04640 0.04835 0.06044 Eigenvalues --- 0.06646 0.07031 0.07314 0.07381 0.08292 Eigenvalues --- 0.08934 0.09643 0.10145 0.12055 0.12803 Eigenvalues --- 0.13581 0.14188 0.16029 0.16766 0.26883 Eigenvalues --- 0.28939 0.30584 0.31765 0.31930 0.32051 Eigenvalues --- 0.32250 0.32381 0.33030 0.33658 0.34052 Eigenvalues --- 0.35206 0.37292 0.37966 0.38697 0.39321 Eigenvalues --- 0.40612 0.41209 0.47194 0.49593 0.56324 Eigenvalues --- 0.74053 1.28779 1.29732 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58484 -0.52575 -0.20133 0.19158 0.17814 D75 R18 D74 D67 A33 1 -0.15120 0.14214 -0.13996 0.13328 0.13078 RFO step: Lambda0=7.282956432D-09 Lambda=-3.81651335D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146444 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.00002 0.00000 -0.00010 -0.00010 2.63492 R2 2.63954 -0.00006 0.00000 -0.00010 -0.00010 2.63944 R3 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R4 2.08294 -0.00001 0.00000 -0.00001 -0.00001 2.08293 R5 2.81534 -0.00003 0.00000 -0.00024 -0.00024 2.81510 R6 4.10136 -0.00001 0.00000 0.00068 0.00068 4.10205 R7 2.63509 -0.00002 0.00000 -0.00020 -0.00020 2.63489 R8 2.08296 -0.00001 0.00000 -0.00004 -0.00004 2.08292 R9 2.81521 0.00001 0.00000 0.00005 0.00005 2.81526 R10 4.10171 -0.00005 0.00000 -0.00012 -0.00012 4.10160 R11 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R12 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87637 -0.00002 0.00000 -0.00010 -0.00010 2.87627 R15 2.12407 0.00000 0.00000 0.00003 0.00003 2.12410 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81231 -0.00001 0.00000 -0.00001 -0.00001 2.81230 R18 2.66469 0.00000 0.00000 -0.00004 -0.00004 2.66465 R19 2.06462 0.00001 0.00000 0.00005 0.00005 2.06467 R20 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66381 R21 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R22 2.81227 0.00000 0.00000 -0.00001 -0.00001 2.81226 R23 2.06467 0.00000 0.00000 -0.00002 -0.00002 2.06465 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66383 R25 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 A1 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A2 2.10752 0.00004 0.00000 0.00080 0.00080 2.10831 A3 2.10156 -0.00003 0.00000 -0.00079 -0.00079 2.10077 A4 2.10286 0.00000 0.00000 0.00003 0.00003 2.10290 A5 2.08874 0.00002 0.00000 0.00042 0.00042 2.08915 A6 1.61886 -0.00001 0.00000 -0.00037 -0.00037 1.61848 A7 2.02226 -0.00001 0.00000 -0.00025 -0.00025 2.02200 A8 1.70240 0.00000 0.00000 -0.00001 -0.00001 1.70239 A9 1.74202 0.00000 0.00000 -0.00010 -0.00010 1.74191 A10 2.10268 0.00001 0.00000 0.00044 0.00044 2.10312 A11 2.08895 0.00001 0.00000 -0.00011 -0.00011 2.08884 A12 1.61858 0.00000 0.00000 0.00030 0.00030 1.61888 A13 2.02223 -0.00001 0.00000 -0.00032 -0.00032 2.02191 A14 1.70258 0.00000 0.00000 -0.00009 -0.00009 1.70249 A15 1.74213 -0.00001 0.00000 -0.00022 -0.00022 1.74190 A16 2.06146 0.00001 0.00000 0.00003 0.00003 2.06149 A17 2.10169 -0.00005 0.00000 -0.00113 -0.00113 2.10056 A18 2.10747 0.00004 0.00000 0.00106 0.00106 2.10853 A19 1.92424 0.00000 0.00000 -0.00010 -0.00010 1.92414 A20 1.87296 0.00000 0.00000 -0.00004 -0.00004 1.87292 A21 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A22 1.85498 0.00000 0.00000 0.00015 0.00015 1.85513 A23 1.92033 0.00000 0.00000 0.00005 0.00005 1.92038 A24 1.90514 -0.00001 0.00000 -0.00007 -0.00007 1.90507 A25 1.98125 -0.00001 0.00000 -0.00004 -0.00004 1.98121 A26 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92415 A27 1.87293 0.00000 0.00000 0.00017 0.00017 1.87309 A28 1.92030 0.00001 0.00000 0.00006 0.00006 1.92036 A29 1.90514 -0.00001 0.00000 -0.00004 -0.00004 1.90510 A30 1.85509 0.00000 0.00000 -0.00012 -0.00012 1.85497 A31 1.73763 0.00000 0.00000 0.00089 0.00089 1.73851 A32 1.87499 0.00000 0.00000 0.00032 0.00032 1.87531 A33 1.56470 -0.00001 0.00000 -0.00055 -0.00055 1.56415 A34 1.86723 0.00001 0.00000 0.00003 0.00003 1.86725 A35 2.10163 0.00000 0.00000 -0.00036 -0.00036 2.10127 A36 2.19882 0.00000 0.00000 0.00004 0.00004 2.19886 A37 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A38 2.35355 0.00000 0.00000 0.00003 0.00003 2.35358 A39 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02631 A40 1.87533 -0.00001 0.00000 -0.00041 -0.00041 1.87492 A41 1.73825 0.00000 0.00000 -0.00040 -0.00040 1.73785 A42 1.56375 0.00001 0.00000 0.00036 0.00036 1.56411 A43 1.86730 0.00000 0.00000 -0.00002 -0.00002 1.86729 A44 2.19882 0.00000 0.00000 0.00006 0.00006 2.19889 A45 2.10160 0.00000 0.00000 0.00016 0.00016 2.10176 A46 1.88350 0.00000 0.00000 0.00000 0.00000 1.88350 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90329 A48 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A49 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 D1 -2.94888 0.00000 0.00000 0.00021 0.00021 -2.94866 D2 0.60013 -0.00001 0.00000 -0.00028 -0.00028 0.59985 D3 -1.19632 0.00000 0.00000 -0.00002 -0.00002 -1.19633 D4 0.02375 0.00000 0.00000 -0.00001 -0.00001 0.02374 D5 -2.71043 -0.00001 0.00000 -0.00051 -0.00051 -2.71094 D6 1.77631 -0.00001 0.00000 -0.00024 -0.00024 1.77607 D7 0.00024 0.00000 0.00000 -0.00059 -0.00059 -0.00035 D8 2.97348 0.00001 0.00000 -0.00073 -0.00073 2.97275 D9 -2.97299 -0.00001 0.00000 -0.00053 -0.00053 -2.97351 D10 0.00026 0.00000 0.00000 -0.00067 -0.00067 -0.00041 D11 -0.57482 0.00002 0.00000 0.00169 0.00169 -0.57313 D12 -2.73827 0.00001 0.00000 0.00166 0.00166 -2.73661 D13 1.53172 0.00001 0.00000 0.00173 0.00173 1.53345 D14 2.95601 0.00001 0.00000 0.00116 0.00116 2.95717 D15 0.79256 0.00000 0.00000 0.00114 0.00114 0.79369 D16 -1.22064 0.00000 0.00000 0.00120 0.00120 -1.21944 D17 1.15125 0.00001 0.00000 0.00130 0.00130 1.15255 D18 -1.01220 0.00000 0.00000 0.00127 0.00127 -1.01093 D19 -3.02540 0.00000 0.00000 0.00134 0.00134 -3.02406 D20 1.03525 0.00001 0.00000 0.00196 0.00196 1.03721 D21 2.97834 0.00000 0.00000 0.00166 0.00166 2.98000 D22 -1.19628 0.00001 0.00000 0.00186 0.00185 -1.19442 D23 -3.13181 0.00001 0.00000 0.00193 0.00193 -3.12988 D24 -1.18872 0.00000 0.00000 0.00162 0.00162 -1.18710 D25 0.91985 0.00000 0.00000 0.00182 0.00182 0.92167 D26 -1.07229 -0.00001 0.00000 0.00164 0.00164 -1.07065 D27 0.87080 -0.00001 0.00000 0.00133 0.00133 0.87214 D28 2.97937 -0.00001 0.00000 0.00153 0.00153 2.98090 D29 2.94887 0.00000 0.00000 0.00028 0.00028 2.94914 D30 -0.02379 0.00000 0.00000 0.00064 0.00064 -0.02316 D31 -0.60015 0.00002 0.00000 0.00023 0.00023 -0.59991 D32 2.71038 0.00002 0.00000 0.00059 0.00060 2.71097 D33 1.19630 0.00001 0.00000 0.00013 0.00013 1.19643 D34 -1.77636 0.00001 0.00000 0.00049 0.00049 -1.77587 D35 2.73728 -0.00001 0.00000 0.00119 0.00119 2.73847 D36 -1.53280 -0.00001 0.00000 0.00130 0.00130 -1.53150 D37 0.57375 -0.00001 0.00000 0.00120 0.00120 0.57495 D38 -0.79360 0.00000 0.00000 0.00132 0.00132 -0.79227 D39 1.21951 0.00001 0.00000 0.00143 0.00143 1.22094 D40 -2.95712 0.00000 0.00000 0.00132 0.00133 -2.95579 D41 1.01142 -0.00001 0.00000 0.00100 0.00100 1.01243 D42 3.02453 0.00000 0.00000 0.00111 0.00111 3.02564 D43 -1.15210 -0.00001 0.00000 0.00100 0.00100 -1.15110 D44 -2.97959 0.00000 0.00000 0.00143 0.00143 -2.97816 D45 -1.03694 0.00001 0.00000 0.00192 0.00192 -1.03502 D46 1.19486 0.00000 0.00000 0.00182 0.00182 1.19669 D47 1.18769 -0.00001 0.00000 0.00094 0.00094 1.18863 D48 3.13033 0.00000 0.00000 0.00142 0.00142 3.13176 D49 -0.92104 0.00000 0.00000 0.00133 0.00133 -0.91972 D50 -0.87188 0.00000 0.00000 0.00135 0.00135 -0.87053 D51 1.07076 0.00001 0.00000 0.00184 0.00184 1.07260 D52 -2.98062 0.00001 0.00000 0.00174 0.00174 -2.97887 D53 0.00076 0.00000 0.00000 -0.00203 -0.00203 -0.00126 D54 2.16633 0.00000 0.00000 -0.00205 -0.00205 2.16428 D55 -2.08753 0.00000 0.00000 -0.00218 -0.00218 -2.08971 D56 -2.16489 0.00000 0.00000 -0.00194 -0.00194 -2.16683 D57 0.00068 0.00000 0.00000 -0.00197 -0.00197 -0.00129 D58 2.03001 0.00000 0.00000 -0.00210 -0.00210 2.02791 D59 2.08908 0.00000 0.00000 -0.00211 -0.00211 2.08697 D60 -2.02854 0.00000 0.00000 -0.00213 -0.00213 -2.03068 D61 0.00079 0.00000 0.00000 -0.00227 -0.00227 -0.00148 D62 1.93871 0.00000 0.00000 0.00125 0.00125 1.93996 D63 -1.20591 0.00001 0.00000 0.00143 0.00143 -1.20448 D64 -0.01005 0.00000 0.00000 0.00055 0.00055 -0.00950 D65 3.12851 0.00000 0.00000 0.00073 0.00073 3.12924 D66 -2.68187 0.00000 0.00000 0.00106 0.00106 -2.68081 D67 0.45669 0.00000 0.00000 0.00124 0.00124 0.45793 D68 0.00097 -0.00001 0.00000 -0.00225 -0.00225 -0.00128 D69 -1.85228 -0.00001 0.00000 -0.00163 -0.00163 -1.85391 D70 1.79266 0.00000 0.00000 -0.00208 -0.00208 1.79058 D71 1.85334 0.00000 0.00000 -0.00111 -0.00111 1.85223 D72 0.00009 0.00000 0.00000 -0.00049 -0.00049 -0.00039 D73 -2.63815 0.00001 0.00000 -0.00094 -0.00094 -2.63909 D74 -1.79169 0.00000 0.00000 -0.00180 -0.00180 -1.79349 D75 2.63825 0.00001 0.00000 -0.00118 -0.00118 2.63707 D76 0.00000 0.00001 0.00000 -0.00163 -0.00163 -0.00163 D77 0.01624 0.00000 0.00000 -0.00037 -0.00037 0.01587 D78 -3.12296 0.00000 0.00000 -0.00051 -0.00052 -3.12348 D79 -1.93951 0.00001 0.00000 0.00088 0.00089 -1.93862 D80 1.20505 0.00001 0.00000 0.00089 0.00089 1.20594 D81 0.00990 0.00000 0.00000 0.00028 0.00028 0.01017 D82 -3.12873 0.00000 0.00000 0.00028 0.00028 -3.12846 D83 2.68181 -0.00001 0.00000 0.00067 0.00067 2.68248 D84 -0.45682 -0.00001 0.00000 0.00067 0.00067 -0.45615 D85 -0.01618 0.00000 0.00000 0.00007 0.00007 -0.01611 D86 3.12307 0.00000 0.00000 0.00007 0.00007 3.12314 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005050 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-1.871939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435525 0.590859 -0.226294 2 6 0 -2.095414 0.390469 0.102527 3 6 0 -3.045778 2.929307 0.105691 4 6 0 -3.925127 1.898967 -0.224877 5 1 0 -4.044811 -0.230213 -0.630643 6 1 0 -4.923949 2.118815 -0.628499 7 1 0 -3.331974 3.981740 -0.053673 8 1 0 -1.620542 -0.590931 -0.059592 9 6 0 -1.979333 2.692473 1.118617 10 1 0 -1.135332 3.420240 0.972229 11 1 0 -2.420795 2.919835 2.129396 12 6 0 -1.445085 1.267261 1.116170 13 1 0 -0.330998 1.274019 0.967196 14 1 0 -1.625761 0.803188 2.126240 15 6 0 -1.891526 2.669164 -1.713919 16 6 0 -0.741061 3.562302 -1.408153 17 6 0 -1.398218 1.348202 -1.716443 18 8 0 0.414101 2.776621 -1.220124 19 8 0 -0.594310 4.768632 -1.294420 20 6 0 0.056536 1.426769 -1.412789 21 1 0 -1.797459 0.514921 -2.299497 22 8 0 0.958378 0.611597 -1.303808 23 1 0 -2.739088 3.039037 -2.295776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394338 0.000000 3 C 2.393837 2.710886 0.000000 4 C 1.396731 2.393869 1.394321 0.000000 5 H 1.099494 2.173232 3.394529 2.170801 0.000000 6 H 2.170674 3.394436 2.173353 1.099496 2.508151 7 H 3.396851 3.801409 1.102234 2.172346 4.310636 8 H 2.172229 1.102239 3.801406 3.396766 2.516605 9 C 2.888956 2.518956 1.489770 2.494142 3.983492 10 H 3.838326 3.295095 2.154462 3.395628 4.935593 11 H 3.464547 3.257570 2.118036 2.974523 4.491998 12 C 2.494309 1.489686 2.519063 2.889302 3.471651 13 H 3.395469 2.154408 3.294267 3.837885 4.313724 14 H 2.975692 2.118094 3.258749 3.466347 3.810528 15 C 2.986020 2.921216 2.170473 2.635523 3.770479 16 C 4.181674 3.765229 2.829156 3.782208 5.089446 17 C 2.635286 2.170711 2.921390 2.985528 3.267233 18 O 4.537056 3.706857 3.708350 4.537586 5.410216 19 O 5.164028 4.834572 3.369439 4.524737 6.110238 20 C 3.781667 2.828601 3.766663 4.181835 4.492036 21 H 2.643331 2.423631 3.629392 3.278201 2.896704 22 O 4.524141 3.369320 4.836500 5.164304 5.117978 23 H 3.280450 3.630577 2.423457 2.644819 3.894301 6 7 8 9 10 6 H 0.000000 7 H 2.517002 0.000000 8 H 4.310322 4.882453 0.000000 9 C 3.471637 2.205926 3.506801 0.000000 10 H 4.313892 2.488572 4.170081 1.124016 0.000000 11 H 3.809646 2.593006 4.213971 1.126168 1.800515 12 C 3.983906 3.506747 2.205919 1.522056 2.179904 13 H 4.935091 4.168906 2.489026 2.179897 2.291996 14 H 4.494164 4.215018 2.592577 2.170188 2.901934 15 C 3.267508 2.560109 3.665849 2.833993 2.889868 16 C 4.493114 2.953535 4.454373 2.945248 2.416992 17 C 3.769383 3.666025 2.560238 3.190976 3.404616 18 O 5.410870 4.104387 4.102074 3.347435 2.760688 19 O 5.119644 3.107001 5.594896 3.471523 2.692316 20 C 5.089133 4.456127 2.952091 3.486372 3.329082 21 H 3.890971 4.406506 2.504273 4.056885 4.425323 22 O 6.109789 5.597126 3.105636 4.339164 4.177612 23 H 2.898317 2.503443 4.407758 3.515027 3.660219 11 12 13 14 15 11 H 0.000000 12 C 2.170170 0.000000 13 H 2.902873 1.124023 0.000000 14 H 2.261036 1.126166 1.800410 0.000000 15 C 3.887677 3.189678 3.401479 4.277771 0.000000 16 C 3.968441 3.483542 3.323653 4.570266 1.488206 17 C 4.278571 2.834156 2.889009 3.887805 1.410071 18 O 4.390493 3.345595 2.756330 4.387896 2.360360 19 O 4.298443 4.335246 4.170918 5.337560 2.503301 20 C 4.573127 2.945495 2.416163 3.967834 2.330058 21 H 5.078115 3.515247 3.660330 4.438437 2.234393 22 O 5.341691 3.473158 2.694207 4.298804 3.538888 23 H 4.438205 4.056477 4.422801 5.078655 1.092576 16 17 18 19 20 16 C 0.000000 17 C 2.330050 0.000000 18 O 1.409627 2.360341 0.000000 19 O 1.220534 3.538886 2.233947 0.000000 20 C 2.279623 1.488182 1.409636 3.406708 0.000000 21 H 3.346191 1.092567 3.342353 4.533409 2.248335 22 O 3.406705 2.503277 2.233959 4.437552 1.220533 23 H 2.248064 2.234386 3.341928 2.931601 3.345831 21 22 23 21 H 0.000000 22 O 2.931788 0.000000 23 H 2.694038 4.532959 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 -2.306068 -0.700931 -0.662544 2 6 0 -1.369308 -1.356045 0.135881 3 6 0 -1.372103 1.354837 0.132430 4 6 0 -2.307365 0.695798 -0.664491 5 1 0 -2.914349 -1.258319 -1.389319 6 1 0 -2.916457 1.249828 -1.393154 7 1 0 -1.214072 2.440654 0.027804 8 1 0 -1.209165 -2.441793 0.033719 9 6 0 -0.967359 0.762428 1.438052 10 1 0 0.042516 1.149383 1.744370 11 1 0 -1.695675 1.131541 2.213659 12 6 0 -0.964872 -0.759626 1.439675 13 1 0 0.046668 -1.142609 1.745518 14 1 0 -1.690825 -1.129486 2.217136 15 6 0 0.291886 0.704576 -1.100151 16 6 0 1.424404 1.140329 -0.238595 17 6 0 0.292717 -0.705495 -1.099612 18 8 0 2.077416 0.001087 0.273997 19 8 0 1.884269 2.219689 0.097873 20 6 0 1.426058 -1.139293 -0.238194 21 1 0 -0.065747 -1.348007 -1.907315 22 8 0 1.887713 -2.217862 0.098358 23 1 0 -0.066029 1.346030 -1.908951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201080 0.8807596 0.6753666 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 470.5539579875 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 0.000006 -0.000555 Ang= 0.09 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) = -0.504196510444E-01 A.U. after 11 cycles NFock= 10 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 0.000032478 -0.000064499 -0.000005548 2 6 -0.000042268 -0.000094953 -0.000006641 3 6 -0.000027249 0.000036498 0.000039939 4 6 -0.000043667 0.000038754 -0.000032976 5 1 0.000049208 -0.000034577 -0.000000106 6 1 0.000013771 0.000077961 0.000014637 7 1 -0.000020465 -0.000001526 -0.000016448 8 1 -0.000005165 -0.000014983 -0.000004267 9 6 0.000015661 0.000019530 -0.000004559 10 1 0.000001271 -0.000005434 -0.000002054 11 1 0.000004413 0.000010910 0.000001149 12 6 0.000032839 0.000028516 0.000021187 13 1 0.000001447 0.000003738 -0.000000441 14 1 -0.000003071 -0.000006738 -0.000000700 15 6 0.000013782 -0.000008876 -0.000043723 16 6 0.000006872 0.000002860 0.000018067 17 6 -0.000007041 0.000035214 0.000004721 18 8 -0.000001060 -0.000003010 0.000003907 19 8 -0.000000367 0.000000806 -0.000006201 20 6 -0.000003515 -0.000008350 0.000005900 21 1 0.000011148 0.000002252 -0.000007023 22 8 -0.000001965 -0.000001592 0.000002205 23 1 -0.000027057 -0.000012500 0.000018978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094953 RMS 0.000025266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134671 RMS 0.000018103 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 8 11 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08861 -0.00016 0.00439 0.00643 0.00779 Eigenvalues --- 0.01240 0.01434 0.01653 0.01883 0.02132 Eigenvalues --- 0.02409 0.02745 0.03121 0.03405 0.03552 Eigenvalues --- 0.03670 0.03699 0.03738 0.03886 0.04076 Eigenvalues --- 0.04149 0.04167 0.04632 0.04841 0.06069 Eigenvalues --- 0.06651 0.07037 0.07338 0.07639 0.08356 Eigenvalues --- 0.08930 0.09635 0.10142 0.12031 0.12802 Eigenvalues --- 0.13596 0.14197 0.16029 0.16768 0.26887 Eigenvalues --- 0.28944 0.30605 0.31794 0.31931 0.32054 Eigenvalues --- 0.32251 0.32384 0.33032 0.33689 0.34056 Eigenvalues --- 0.35206 0.37294 0.37965 0.38700 0.39325 Eigenvalues --- 0.40614 0.41209 0.47211 0.49609 0.56389 Eigenvalues --- 0.74056 1.28779 1.29734 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58359 -0.52699 -0.20051 0.19173 0.17792 D75 R18 D74 A33 D67 1 -0.14851 0.14181 -0.13366 0.13251 0.12994 RFO step: Lambda0=2.849261029D-08 Lambda=-1.64414511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08728160 RMS(Int)= 0.00276987 Iteration 2 RMS(Cart)= 0.00364312 RMS(Int)= 0.00075558 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00075557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 -0.00002 0.00000 0.00013 0.00038 2.63530 R2 2.63944 0.00013 0.00000 0.00323 0.00387 2.64331 R3 2.07774 0.00000 0.00000 0.00060 0.00060 2.07834 R4 2.08293 0.00001 0.00000 0.00078 0.00078 2.08371 R5 2.81510 0.00006 0.00000 0.00552 0.00552 2.82062 R6 4.10205 0.00001 0.00000 0.02359 0.02338 4.12543 R7 2.63489 -0.00001 0.00000 0.00608 0.00644 2.64133 R8 2.08292 0.00001 0.00000 0.00021 0.00021 2.08313 R9 2.81526 0.00002 0.00000 0.00003 -0.00004 2.81522 R10 4.10160 0.00000 0.00000 -0.02848 -0.02860 4.07300 R11 2.07775 0.00000 0.00000 -0.00072 -0.00072 2.07703 R12 2.12408 0.00000 0.00000 -0.00122 -0.00122 2.12286 R13 2.12815 0.00000 0.00000 0.00059 0.00059 2.12874 R14 2.87627 0.00003 0.00000 0.00356 0.00347 2.87974 R15 2.12410 0.00000 0.00000 0.00124 0.00124 2.12533 R16 2.12815 0.00000 0.00000 -0.00077 -0.00077 2.12738 R17 2.81230 0.00001 0.00000 0.00574 0.00563 2.81793 R18 2.66465 0.00000 0.00000 -0.00215 -0.00284 2.66180 R19 2.06467 0.00001 0.00000 0.00105 0.00105 2.06572 R20 2.66381 0.00000 0.00000 -0.00049 -0.00043 2.66338 R21 2.30648 0.00000 0.00000 0.00010 0.00010 2.30658 R22 2.81226 -0.00001 0.00000 -0.00580 -0.00577 2.80649 R23 2.06465 0.00000 0.00000 -0.00129 -0.00129 2.06336 R24 2.66383 0.00000 0.00000 0.00133 0.00147 2.66530 R25 2.30647 0.00000 0.00000 -0.00005 -0.00005 2.30642 A1 2.06152 -0.00001 0.00000 0.00178 0.00109 2.06261 A2 2.10831 -0.00006 0.00000 -0.02911 -0.02873 2.07958 A3 2.10077 0.00006 0.00000 0.02734 0.02759 2.12836 A4 2.10290 -0.00001 0.00000 0.00077 0.00099 2.10389 A5 2.08915 0.00000 0.00000 0.01048 0.00981 2.09897 A6 1.61848 -0.00001 0.00000 -0.03168 -0.03204 1.58645 A7 2.02200 0.00001 0.00000 -0.00064 -0.00053 2.02147 A8 1.70239 0.00001 0.00000 0.00922 0.01028 1.71267 A9 1.74191 -0.00002 0.00000 -0.00371 -0.00454 1.73737 A10 2.10312 -0.00002 0.00000 -0.01190 -0.01171 2.09141 A11 2.08884 0.00001 0.00000 -0.01050 -0.01081 2.07803 A12 1.61888 -0.00001 0.00000 0.01858 0.01796 1.63683 A13 2.02191 0.00001 0.00000 0.01681 0.01697 2.03888 A14 1.70249 0.00001 0.00000 -0.00771 -0.00664 1.69585 A15 1.74190 -0.00001 0.00000 0.00197 0.00130 1.74320 A16 2.06149 -0.00001 0.00000 0.00128 0.00070 2.06219 A17 2.10056 0.00009 0.00000 0.03904 0.03926 2.13983 A18 2.10853 -0.00008 0.00000 -0.03815 -0.03795 2.07059 A19 1.92414 0.00000 0.00000 0.00658 0.00724 1.93138 A20 1.87292 0.00000 0.00000 -0.00542 -0.00481 1.86811 A21 1.98125 0.00000 0.00000 -0.00427 -0.00634 1.97491 A22 1.85513 0.00000 0.00000 0.00169 0.00138 1.85652 A23 1.92038 0.00000 0.00000 -0.00042 -0.00007 1.92031 A24 1.90507 0.00000 0.00000 0.00207 0.00294 1.90800 A25 1.98121 0.00001 0.00000 0.00710 0.00531 1.98652 A26 1.92415 0.00000 0.00000 -0.00554 -0.00494 1.91921 A27 1.87309 -0.00001 0.00000 0.00342 0.00388 1.87697 A28 1.92036 -0.00001 0.00000 -0.00598 -0.00580 1.91456 A29 1.90510 0.00000 0.00000 0.00370 0.00455 1.90965 A30 1.85497 0.00000 0.00000 -0.00298 -0.00323 1.85174 A31 1.73851 -0.00002 0.00000 0.02960 0.03108 1.76959 A32 1.87531 0.00001 0.00000 0.01146 0.00828 1.88359 A33 1.56415 -0.00001 0.00000 -0.01376 -0.01249 1.55166 A34 1.86725 0.00000 0.00000 -0.00761 -0.00761 1.85965 A35 2.10127 0.00001 0.00000 -0.00197 -0.00232 2.09895 A36 2.19886 0.00000 0.00000 -0.00234 -0.00209 2.19677 A37 1.90330 0.00000 0.00000 0.00229 0.00196 1.90526 A38 2.35358 0.00000 0.00000 -0.00177 -0.00161 2.35197 A39 2.02631 0.00000 0.00000 -0.00051 -0.00035 2.02596 A40 1.87492 0.00001 0.00000 -0.00726 -0.01052 1.86440 A41 1.73785 -0.00001 0.00000 -0.04852 -0.04706 1.69079 A42 1.56411 0.00000 0.00000 0.01846 0.01990 1.58402 A43 1.86729 0.00000 0.00000 0.00872 0.00852 1.87581 A44 2.19889 0.00000 0.00000 -0.00154 -0.00152 2.19737 A45 2.10176 0.00000 0.00000 0.00914 0.00892 2.11067 A46 1.88350 0.00000 0.00000 0.00010 -0.00004 1.88346 A47 1.90329 0.00000 0.00000 -0.00341 -0.00359 1.89970 A48 2.35358 0.00000 0.00000 0.00190 0.00199 2.35556 A49 2.02631 0.00000 0.00000 0.00153 0.00160 2.02792 D1 -2.94866 0.00000 0.00000 0.00806 0.00843 -2.94023 D2 0.59985 -0.00002 0.00000 -0.02160 -0.02166 0.57818 D3 -1.19633 0.00001 0.00000 -0.00027 0.00122 -1.19512 D4 0.02374 0.00000 0.00000 0.01087 0.01084 0.03458 D5 -2.71094 -0.00002 0.00000 -0.01878 -0.01925 -2.73019 D6 1.77607 0.00001 0.00000 0.00254 0.00363 1.77969 D7 -0.00035 0.00000 0.00000 -0.01979 -0.01982 -0.02017 D8 2.97275 -0.00001 0.00000 -0.00922 -0.00938 2.96338 D9 -2.97351 0.00001 0.00000 -0.01692 -0.01655 -2.99006 D10 -0.00041 0.00000 0.00000 -0.00635 -0.00611 -0.00652 D11 -0.57313 0.00001 0.00000 0.09077 0.09067 -0.48245 D12 -2.73661 0.00001 0.00000 0.09768 0.09822 -2.63839 D13 1.53345 0.00001 0.00000 0.10219 0.10247 1.63592 D14 2.95717 0.00000 0.00000 0.06227 0.06174 3.01891 D15 0.79369 0.00000 0.00000 0.06918 0.06929 0.86298 D16 -1.21944 0.00000 0.00000 0.07369 0.07354 -1.14590 D17 1.15255 -0.00001 0.00000 0.05387 0.05253 1.20508 D18 -1.01093 -0.00001 0.00000 0.06078 0.06008 -0.95085 D19 -3.02406 -0.00001 0.00000 0.06529 0.06433 -2.95973 D20 1.03721 0.00000 0.00000 0.11201 0.11143 1.14865 D21 2.98000 0.00001 0.00000 0.09978 0.09964 3.07964 D22 -1.19442 0.00000 0.00000 0.10813 0.10781 -1.08661 D23 -3.12988 0.00000 0.00000 0.10822 0.10791 -3.02197 D24 -1.18710 0.00000 0.00000 0.09599 0.09612 -1.09098 D25 0.92167 -0.00001 0.00000 0.10435 0.10429 1.02596 D26 -1.07065 0.00000 0.00000 0.10911 0.10898 -0.96167 D27 0.87214 0.00001 0.00000 0.09688 0.09719 0.96932 D28 2.98090 0.00000 0.00000 0.10523 0.10536 3.08626 D29 2.94914 -0.00001 0.00000 0.00199 0.00126 2.95040 D30 -0.02316 -0.00001 0.00000 -0.01643 -0.01638 -0.03954 D31 -0.59991 0.00001 0.00000 -0.00988 -0.00992 -0.60984 D32 2.71097 0.00001 0.00000 -0.02829 -0.02756 2.68341 D33 1.19643 -0.00001 0.00000 0.00159 0.00015 1.19658 D34 -1.77587 -0.00001 0.00000 -0.01683 -0.01749 -1.79336 D35 2.73847 -0.00001 0.00000 0.08083 0.08022 2.81869 D36 -1.53150 -0.00001 0.00000 0.08324 0.08293 -1.44857 D37 0.57495 -0.00001 0.00000 0.07945 0.07941 0.65436 D38 -0.79227 0.00000 0.00000 0.06334 0.06312 -0.72916 D39 1.22094 0.00000 0.00000 0.06576 0.06583 1.28677 D40 -2.95579 0.00000 0.00000 0.06196 0.06232 -2.89348 D41 1.01243 0.00000 0.00000 0.06047 0.06119 1.07361 D42 3.02564 0.00000 0.00000 0.06289 0.06390 3.08954 D43 -1.15110 0.00000 0.00000 0.05909 0.06038 -1.09071 D44 -2.97816 -0.00001 0.00000 0.10414 0.10423 -2.87392 D45 -1.03502 -0.00001 0.00000 0.11126 0.11150 -0.92353 D46 1.19669 -0.00001 0.00000 0.10604 0.10625 1.30293 D47 1.18863 0.00001 0.00000 0.11389 0.11380 1.30242 D48 3.13176 0.00001 0.00000 0.12101 0.12106 -3.03037 D49 -0.91972 0.00000 0.00000 0.11579 0.11581 -0.80391 D50 -0.87053 0.00000 0.00000 0.09793 0.09755 -0.77298 D51 1.07260 0.00000 0.00000 0.10505 0.10482 1.17742 D52 -2.97887 -0.00001 0.00000 0.09983 0.09956 -2.87931 D53 -0.00126 0.00000 0.00000 -0.11298 -0.11297 -0.11423 D54 2.16428 0.00000 0.00000 -0.11967 -0.12005 2.04423 D55 -2.08971 0.00000 0.00000 -0.12451 -0.12462 -2.21433 D56 -2.16683 0.00000 0.00000 -0.11818 -0.11777 -2.28460 D57 -0.00129 0.00000 0.00000 -0.12486 -0.12485 -0.12614 D58 2.02791 0.00000 0.00000 -0.12970 -0.12942 1.89849 D59 2.08697 0.00000 0.00000 -0.12117 -0.12111 1.96586 D60 -2.03068 0.00000 0.00000 -0.12786 -0.12819 -2.15886 D61 -0.00148 0.00000 0.00000 -0.13270 -0.13276 -0.13423 D62 1.93996 0.00001 0.00000 0.05797 0.05551 1.99547 D63 -1.20448 0.00000 0.00000 0.06250 0.06050 -1.14398 D64 -0.00950 0.00000 0.00000 0.03608 0.03643 0.02693 D65 3.12924 0.00000 0.00000 0.04061 0.04143 -3.11252 D66 -2.68081 -0.00001 0.00000 0.05917 0.05897 -2.62184 D67 0.45793 -0.00001 0.00000 0.06371 0.06396 0.52190 D68 -0.00128 0.00001 0.00000 -0.12733 -0.12736 -0.12864 D69 -1.85391 0.00001 0.00000 -0.07339 -0.07380 -1.92771 D70 1.79058 0.00001 0.00000 -0.10949 -0.11027 1.68031 D71 1.85223 -0.00001 0.00000 -0.09250 -0.09211 1.76013 D72 -0.00039 0.00000 0.00000 -0.03856 -0.03855 -0.03895 D73 -2.63909 0.00000 0.00000 -0.07465 -0.07501 -2.71411 D74 -1.79349 0.00001 0.00000 -0.11726 -0.11650 -1.90999 D75 2.63707 0.00001 0.00000 -0.06332 -0.06294 2.57413 D76 -0.00163 0.00001 0.00000 -0.09941 -0.09941 -0.10103 D77 0.01587 0.00000 0.00000 -0.01773 -0.01854 -0.00268 D78 -3.12348 0.00000 0.00000 -0.02131 -0.02249 3.13722 D79 -1.93862 -0.00001 0.00000 0.05355 0.05597 -1.88265 D80 1.20594 -0.00001 0.00000 0.04747 0.04943 1.25536 D81 0.01017 0.00000 0.00000 0.02908 0.02869 0.03886 D82 -3.12846 0.00000 0.00000 0.02300 0.02215 -3.10631 D83 2.68248 0.00000 0.00000 0.05907 0.05937 2.74185 D84 -0.45615 0.00000 0.00000 0.05299 0.05282 -0.40332 D85 -0.01611 0.00000 0.00000 -0.00634 -0.00551 -0.02162 D86 3.12314 0.00000 0.00000 -0.00154 -0.00035 3.12279 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.332476 0.001800 NO RMS Displacement 0.087267 0.001200 NO Predicted change in Energy=-4.395555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402079 0.567964 -0.213275 2 6 0 -2.058131 0.412703 0.125011 3 6 0 -3.084781 2.927812 0.079557 4 6 0 -3.928738 1.863307 -0.249403 5 1 0 -3.962696 -0.298952 -0.592421 6 1 0 -4.922894 2.087129 -0.661244 7 1 0 -3.409054 3.963913 -0.111506 8 1 0 -1.553253 -0.557378 -0.015971 9 6 0 -2.048041 2.731090 1.131139 10 1 0 -1.252151 3.520272 1.055610 11 1 0 -2.553802 2.884413 2.125952 12 6 0 -1.414225 1.345705 1.095974 13 1 0 -0.316162 1.436847 0.870469 14 1 0 -1.485341 0.875649 2.116429 15 6 0 -1.869633 2.696619 -1.685508 16 6 0 -0.671199 3.508035 -1.326345 17 6 0 -1.442955 1.355567 -1.745395 18 8 0 0.446717 2.657194 -1.213465 19 8 0 -0.466599 4.693263 -1.118482 20 6 0 0.018202 1.340168 -1.480083 21 1 0 -1.917417 0.557808 -2.320441 22 8 0 0.878959 0.475677 -1.442829 23 1 0 -2.677798 3.138467 -2.274216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394540 0.000000 3 C 2.399023 2.716956 0.000000 4 C 1.398781 2.396583 1.397731 0.000000 5 H 1.099812 2.156045 3.410908 2.189561 0.000000 6 H 2.195772 3.410098 2.152718 1.099115 2.572955 7 H 3.397480 3.806839 1.102344 2.168325 4.325484 8 H 2.173358 1.102649 3.808051 3.399579 2.490882 9 C 2.884438 2.527313 1.489750 2.489170 3.977149 10 H 3.866314 3.342545 2.159218 3.407744 4.964830 11 H 3.399631 3.218510 2.114605 2.928382 4.416825 12 C 2.504112 1.492607 2.515338 2.898401 3.471351 13 H 3.384131 2.153842 3.242494 3.806139 4.295376 14 H 3.032503 2.123241 3.304304 3.541584 3.854198 15 C 3.007829 2.920579 2.155340 2.645131 3.814340 16 C 4.164210 3.689321 2.852822 3.804799 5.085837 17 C 2.608809 2.183083 2.915132 2.945320 3.227364 18 O 4.492048 3.619878 3.770492 4.550196 5.344849 19 O 5.143397 4.733122 3.377423 4.555256 6.117323 20 C 3.728193 2.783464 3.818584 4.167323 4.395702 21 H 2.577688 2.453791 3.569264 3.168428 2.811273 22 O 4.455065 3.329952 4.903249 5.144291 4.976430 23 H 3.373358 3.683757 2.397969 2.700139 4.036737 6 7 8 9 10 6 H 0.000000 7 H 2.473103 0.000000 8 H 4.331775 4.888272 0.000000 9 C 3.448492 2.217291 3.517769 0.000000 10 H 4.298353 2.492230 4.226841 1.123368 0.000000 11 H 3.743891 2.627356 4.175507 1.126479 1.801179 12 C 3.993530 3.506047 2.208501 1.523893 2.180972 13 H 4.898060 4.112946 2.508606 2.177710 2.291509 14 H 4.582567 4.266350 2.570079 2.174876 2.858976 15 C 3.277651 2.540341 3.670960 2.822503 2.928041 16 C 4.531913 3.029770 4.361500 2.922082 2.451808 17 C 3.717599 3.652205 2.581170 3.245403 3.545135 18 O 5.427950 4.217676 3.970812 3.424390 2.963065 19 O 5.182621 3.194369 5.474083 3.378147 2.592234 20 C 5.063879 4.528037 2.865969 3.608671 3.577204 21 H 3.758277 4.325034 2.585892 4.080885 4.540539 22 O 6.071996 5.685707 3.003128 4.503279 4.478100 23 H 2.957607 2.427634 4.474767 3.486975 3.642250 11 12 13 14 15 11 H 0.000000 12 C 2.174193 0.000000 13 H 2.945967 1.124679 0.000000 14 H 2.275265 1.125761 1.798427 0.000000 15 C 3.876930 3.125541 3.245507 4.233006 0.000000 16 C 3.981388 3.330974 3.040043 4.409645 1.491187 17 C 4.307979 2.841532 2.849388 3.891761 1.408566 18 O 4.495159 3.242933 2.532590 4.242045 2.364288 19 O 4.260834 4.124070 3.818744 5.106531 2.505317 20 C 4.690777 2.947532 2.376181 3.925724 2.333683 21 H 5.058507 3.542015 3.676769 4.469175 2.231576 22 O 5.506547 3.530036 2.775519 4.291643 3.542066 23 H 4.409240 4.021043 4.285076 5.081344 1.093132 16 17 18 19 20 16 C 0.000000 17 C 2.324720 0.000000 18 O 1.409400 2.355428 0.000000 19 O 1.220588 3.533625 2.233550 0.000000 20 C 2.280034 1.485128 1.410414 3.407203 0.000000 21 H 3.353375 1.091884 3.349917 4.544399 2.250535 22 O 3.407602 2.501407 2.235723 4.438892 1.220506 23 H 2.249773 2.232312 3.334578 2.939815 3.336606 21 22 23 21 H 0.000000 22 O 2.932007 0.000000 23 H 2.690746 4.520196 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 -2.224344 -0.940939 -0.552779 2 6 0 -1.228697 -1.398242 0.309952 3 6 0 -1.494519 1.284067 -0.031229 4 6 0 -2.354087 0.439286 -0.739141 5 1 0 -2.766924 -1.665973 -1.176894 6 1 0 -2.996278 0.873928 -1.518071 7 1 0 -1.445488 2.355324 -0.286506 8 1 0 -0.964473 -2.468236 0.343645 9 6 0 -1.076718 0.901643 1.346649 10 1 0 -0.156688 1.468497 1.653531 11 1 0 -1.898768 1.229320 2.043655 12 6 0 -0.845313 -0.595834 1.508715 13 1 0 0.231740 -0.786835 1.770205 14 1 0 -1.449928 -0.975887 2.378967 15 6 0 0.251890 0.665115 -1.132338 16 6 0 1.347114 1.180484 -0.261409 17 6 0 0.323316 -0.740564 -1.077336 18 8 0 2.070079 0.091610 0.265926 19 8 0 1.727740 2.290461 0.074613 20 6 0 1.486147 -1.095003 -0.224221 21 1 0 -0.044927 -1.430647 -1.839171 22 8 0 2.012600 -2.138984 0.125901 23 1 0 -0.100354 1.255730 -1.982063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194367 0.8876551 0.6790654 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 471.0267614768 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998866 0.035872 -0.001352 -0.031281 Ang= 5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494823137837E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000501360 0.001920978 0.000630191 2 6 0.000181162 0.003808239 0.000935179 3 6 0.000261077 -0.002920606 -0.000209313 4 6 0.001938529 0.000804356 0.001348109 5 1 -0.002375733 0.002032849 -0.000466419 6 1 -0.000560448 -0.004213975 -0.000915363 7 1 0.000825773 0.000173518 0.001330078 8 1 -0.000143354 0.000391302 0.000021013 9 6 -0.000307361 -0.001390334 -0.000304727 10 1 -0.000017825 -0.000019868 -0.000420690 11 1 0.000391600 -0.000192936 0.000072617 12 6 -0.000787642 -0.000764991 -0.000753692 13 1 -0.000004544 -0.000255843 0.000717734 14 1 -0.000634039 0.000347844 -0.000099498 15 6 0.001022154 0.001421255 0.000063909 16 6 -0.000655947 0.000547059 -0.000740064 17 6 0.000118490 -0.002458283 -0.000346482 18 8 0.000166639 0.000200151 -0.000154683 19 8 0.000197157 0.000019336 -0.000448355 20 6 0.000322325 0.000645671 0.000096686 21 1 0.000554304 -0.000231888 -0.000580406 22 8 0.000103168 0.000132823 -0.000033858 23 1 -0.000094125 0.000003342 0.000258032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213975 RMS 0.001101653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449134 RMS 0.000882555 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 22 23 26 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 --- -0.08908 0.00101 0.00260 0.00689 0.00699 Eigenvalues --- 0.01242 0.01468 0.01661 0.01894 0.02129 Eigenvalues --- 0.02402 0.02787 0.03153 0.03403 0.03550 Eigenvalues --- 0.03660 0.03698 0.03734 0.03887 0.04051 Eigenvalues --- 0.04142 0.04165 0.04645 0.04881 0.06079 Eigenvalues --- 0.06650 0.07040 0.07340 0.08043 0.08871 Eigenvalues --- 0.08915 0.09626 0.10118 0.11976 0.12798 Eigenvalues --- 0.13665 0.14283 0.15982 0.16779 0.26924 Eigenvalues --- 0.28908 0.30662 0.31820 0.31928 0.32061 Eigenvalues --- 0.32250 0.32392 0.33030 0.33726 0.34057 Eigenvalues --- 0.35211 0.37279 0.37958 0.38708 0.39321 Eigenvalues --- 0.40638 0.41208 0.47179 0.49584 0.56445 Eigenvalues --- 0.74009 1.28779 1.29737 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.58309 0.52450 0.20032 -0.19274 -0.17413 D75 R18 D74 A33 D67 1 0.15131 -0.14105 0.13816 -0.13020 -0.12835 RFO step: Lambda0=1.599622819D-07 Lambda=-1.47005083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04200636 RMS(Int)= 0.00070472 Iteration 2 RMS(Cart)= 0.00089746 RMS(Int)= 0.00016151 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63530 0.00029 0.00000 0.00043 0.00055 2.63585 R2 2.64331 -0.00545 0.00000 -0.00632 -0.00611 2.63720 R3 2.07834 -0.00023 0.00000 -0.00082 -0.00082 2.07752 R4 2.08371 -0.00041 0.00000 -0.00050 -0.00050 2.08321 R5 2.82062 -0.00207 0.00000 -0.00540 -0.00539 2.81523 R6 4.12543 0.00079 0.00000 -0.02491 -0.02499 4.10044 R7 2.64133 -0.00060 0.00000 -0.00532 -0.00525 2.63608 R8 2.08313 -0.00031 0.00000 -0.00034 -0.00034 2.08279 R9 2.81522 -0.00087 0.00000 -0.00155 -0.00161 2.81361 R10 4.07300 0.00106 0.00000 0.03059 0.03057 4.10357 R11 2.07703 -0.00001 0.00000 0.00043 0.00043 2.07746 R12 2.12286 0.00000 0.00000 0.00086 0.00086 2.12371 R13 2.12874 -0.00014 0.00000 -0.00041 -0.00041 2.12833 R14 2.87974 -0.00204 0.00000 -0.00488 -0.00494 2.87480 R15 2.12533 -0.00017 0.00000 -0.00074 -0.00074 2.12460 R16 2.12738 -0.00020 0.00000 0.00037 0.00037 2.12775 R17 2.81793 -0.00034 0.00000 -0.00558 -0.00560 2.81234 R18 2.66180 0.00100 0.00000 0.00491 0.00475 2.66655 R19 2.06572 -0.00007 0.00000 0.00006 0.00006 2.06578 R20 2.66338 0.00002 0.00000 0.00049 0.00048 2.66386 R21 2.30658 -0.00002 0.00000 -0.00004 -0.00004 2.30654 R22 2.80649 0.00054 0.00000 0.00554 0.00555 2.81204 R23 2.06336 0.00023 0.00000 0.00126 0.00126 2.06462 R24 2.66530 0.00022 0.00000 -0.00189 -0.00187 2.66342 R25 2.30642 -0.00002 0.00000 -0.00001 -0.00001 2.30641 A1 2.06261 0.00037 0.00000 -0.00124 -0.00135 2.06125 A2 2.07958 0.00307 0.00000 0.03429 0.03437 2.11394 A3 2.12836 -0.00340 0.00000 -0.03314 -0.03310 2.09526 A4 2.10389 0.00027 0.00000 0.00186 0.00190 2.10579 A5 2.09897 -0.00010 0.00000 -0.00386 -0.00419 2.09477 A6 1.58645 0.00006 0.00000 0.01766 0.01767 1.60411 A7 2.02147 -0.00036 0.00000 -0.00534 -0.00529 2.01618 A8 1.71267 -0.00060 0.00000 -0.00598 -0.00582 1.70685 A9 1.73737 0.00109 0.00000 0.00843 0.00828 1.74565 A10 2.09141 0.00055 0.00000 0.01044 0.01053 2.10195 A11 2.07803 -0.00033 0.00000 0.00905 0.00888 2.08691 A12 1.63683 0.00028 0.00000 -0.00824 -0.00834 1.62849 A13 2.03888 -0.00043 0.00000 -0.01471 -0.01467 2.02421 A14 1.69585 -0.00035 0.00000 0.00464 0.00473 1.70058 A15 1.74320 0.00061 0.00000 -0.00730 -0.00736 1.73584 A16 2.06219 0.00018 0.00000 -0.00054 -0.00071 2.06148 A17 2.13983 -0.00449 0.00000 -0.04911 -0.04900 2.09083 A18 2.07059 0.00434 0.00000 0.04816 0.04818 2.11877 A19 1.93138 -0.00004 0.00000 -0.00600 -0.00583 1.92554 A20 1.86811 0.00013 0.00000 0.00397 0.00417 1.87228 A21 1.97491 0.00002 0.00000 0.00420 0.00361 1.97852 A22 1.85652 0.00008 0.00000 -0.00006 -0.00014 1.85638 A23 1.92031 0.00015 0.00000 0.00115 0.00130 1.92161 A24 1.90800 -0.00034 0.00000 -0.00346 -0.00327 1.90474 A25 1.98652 -0.00043 0.00000 -0.00261 -0.00312 1.98340 A26 1.91921 0.00017 0.00000 0.00228 0.00246 1.92167 A27 1.87697 0.00031 0.00000 -0.00149 -0.00138 1.87559 A28 1.91456 0.00033 0.00000 0.00445 0.00454 1.91910 A29 1.90965 -0.00028 0.00000 -0.00461 -0.00441 1.90523 A30 1.85174 -0.00008 0.00000 0.00211 0.00204 1.85378 A31 1.76959 0.00100 0.00000 -0.00291 -0.00260 1.76700 A32 1.88359 -0.00076 0.00000 -0.00682 -0.00737 1.87622 A33 1.55166 -0.00001 0.00000 -0.00461 -0.00441 1.54725 A34 1.85965 0.00030 0.00000 0.00613 0.00618 1.86583 A35 2.09895 -0.00056 0.00000 -0.00152 -0.00163 2.09732 A36 2.19677 0.00014 0.00000 0.00283 0.00280 2.19957 A37 1.90526 0.00001 0.00000 -0.00118 -0.00126 1.90401 A38 2.35197 0.00012 0.00000 0.00203 0.00206 2.35403 A39 2.02596 -0.00013 0.00000 -0.00085 -0.00081 2.02515 A40 1.86440 -0.00075 0.00000 0.00693 0.00640 1.87080 A41 1.69079 0.00111 0.00000 0.02589 0.02616 1.71695 A42 1.58402 0.00005 0.00000 -0.00099 -0.00068 1.58333 A43 1.87581 -0.00053 0.00000 -0.00767 -0.00780 1.86800 A44 2.19737 0.00030 0.00000 -0.00146 -0.00158 2.19579 A45 2.11067 0.00009 0.00000 -0.00489 -0.00513 2.10555 A46 1.88346 0.00015 0.00000 0.00045 0.00038 1.88384 A47 1.89970 0.00008 0.00000 0.00323 0.00320 1.90290 A48 2.35556 0.00014 0.00000 -0.00201 -0.00199 2.35357 A49 2.02792 -0.00022 0.00000 -0.00122 -0.00121 2.02671 D1 -2.94023 -0.00018 0.00000 -0.00856 -0.00857 -2.94880 D2 0.57818 0.00048 0.00000 0.01518 0.01517 0.59336 D3 -1.19512 -0.00081 0.00000 -0.00469 -0.00443 -1.19955 D4 0.03458 -0.00019 0.00000 -0.01246 -0.01249 0.02209 D5 -2.73019 0.00047 0.00000 0.01128 0.01126 -2.71893 D6 1.77969 -0.00082 0.00000 -0.00859 -0.00835 1.77134 D7 -0.02017 0.00008 0.00000 0.00533 0.00530 -0.01487 D8 2.96338 0.00071 0.00000 -0.00115 -0.00090 2.96248 D9 -2.99006 -0.00057 0.00000 0.00245 0.00240 -2.98766 D10 -0.00652 0.00006 0.00000 -0.00404 -0.00380 -0.01031 D11 -0.48245 -0.00028 0.00000 -0.05047 -0.05048 -0.53293 D12 -2.63839 -0.00053 0.00000 -0.05617 -0.05607 -2.69445 D13 1.63592 -0.00069 0.00000 -0.05903 -0.05900 1.57692 D14 3.01891 0.00022 0.00000 -0.02929 -0.02940 2.98952 D15 0.86298 -0.00003 0.00000 -0.03498 -0.03498 0.82800 D16 -1.14590 -0.00019 0.00000 -0.03785 -0.03792 -1.18382 D17 1.20508 0.00042 0.00000 -0.02540 -0.02560 1.17948 D18 -0.95085 0.00017 0.00000 -0.03110 -0.03118 -0.98204 D19 -2.95973 0.00002 0.00000 -0.03396 -0.03412 -2.99385 D20 1.14865 -0.00026 0.00000 -0.04479 -0.04495 1.10370 D21 3.07964 -0.00060 0.00000 -0.04179 -0.04182 3.03782 D22 -1.08661 -0.00041 0.00000 -0.04459 -0.04461 -1.13123 D23 -3.02197 -0.00003 0.00000 -0.04042 -0.04052 -3.06249 D24 -1.09098 -0.00038 0.00000 -0.03742 -0.03740 -1.12837 D25 1.02596 -0.00018 0.00000 -0.04022 -0.04019 0.98577 D26 -0.96167 -0.00029 0.00000 -0.04547 -0.04556 -1.00723 D27 0.96932 -0.00064 0.00000 -0.04248 -0.04243 0.92689 D28 3.08626 -0.00044 0.00000 -0.04527 -0.04522 3.04104 D29 2.95040 0.00045 0.00000 0.00172 0.00148 2.95188 D30 -0.03954 0.00065 0.00000 0.01675 0.01684 -0.02270 D31 -0.60984 -0.00021 0.00000 0.01092 0.01093 -0.59890 D32 2.68341 -0.00001 0.00000 0.02595 0.02629 2.70970 D33 1.19658 0.00059 0.00000 -0.00059 -0.00083 1.19575 D34 -1.79336 0.00080 0.00000 0.01445 0.01453 -1.77884 D35 2.81869 0.00027 0.00000 -0.04618 -0.04633 2.77236 D36 -1.44857 0.00041 0.00000 -0.04712 -0.04719 -1.49576 D37 0.65436 0.00009 0.00000 -0.04619 -0.04622 0.60815 D38 -0.72916 -0.00014 0.00000 -0.03151 -0.03161 -0.76077 D39 1.28677 0.00001 0.00000 -0.03245 -0.03247 1.25430 D40 -2.89348 -0.00032 0.00000 -0.03152 -0.03150 -2.92498 D41 1.07361 -0.00033 0.00000 -0.03462 -0.03448 1.03914 D42 3.08954 -0.00019 0.00000 -0.03556 -0.03534 3.05420 D43 -1.09071 -0.00051 0.00000 -0.03463 -0.03437 -1.12508 D44 -2.87392 -0.00038 0.00000 -0.04999 -0.04993 -2.92385 D45 -0.92353 0.00012 0.00000 -0.04682 -0.04674 -0.97027 D46 1.30293 0.00010 0.00000 -0.04713 -0.04705 1.25588 D47 1.30242 -0.00094 0.00000 -0.05980 -0.05981 1.24261 D48 -3.03037 -0.00044 0.00000 -0.05663 -0.05662 -3.08699 D49 -0.80391 -0.00046 0.00000 -0.05694 -0.05693 -0.86084 D50 -0.77298 -0.00055 0.00000 -0.04395 -0.04402 -0.81699 D51 1.17742 -0.00005 0.00000 -0.04078 -0.04083 1.13659 D52 -2.87931 -0.00007 0.00000 -0.04108 -0.04114 -2.92045 D53 -0.11423 0.00020 0.00000 0.06288 0.06284 -0.05139 D54 2.04423 0.00036 0.00000 0.06739 0.06730 2.11153 D55 -2.21433 0.00029 0.00000 0.06983 0.06981 -2.14452 D56 -2.28460 0.00012 0.00000 0.06679 0.06685 -2.21775 D57 -0.12614 0.00028 0.00000 0.07131 0.07131 -0.05483 D58 1.89849 0.00021 0.00000 0.07374 0.07381 1.97230 D59 1.96586 0.00014 0.00000 0.06821 0.06818 2.03404 D60 -2.15886 0.00030 0.00000 0.07273 0.07264 -2.08623 D61 -0.13423 0.00023 0.00000 0.07516 0.07514 -0.05909 D62 1.99547 -0.00040 0.00000 -0.01804 -0.01849 1.97697 D63 -1.14398 -0.00051 0.00000 -0.01924 -0.01960 -1.16358 D64 0.02693 -0.00008 0.00000 -0.01146 -0.01145 0.01549 D65 -3.11252 -0.00019 0.00000 -0.01267 -0.01255 -3.12507 D66 -2.62184 0.00005 0.00000 -0.02566 -0.02570 -2.64754 D67 0.52190 -0.00007 0.00000 -0.02687 -0.02681 0.49509 D68 -0.12864 0.00000 0.00000 0.05213 0.05205 -0.07659 D69 -1.92771 -0.00074 0.00000 0.02344 0.02334 -1.90438 D70 1.68031 -0.00041 0.00000 0.05578 0.05561 1.73592 D71 1.76013 0.00094 0.00000 0.04866 0.04870 1.80883 D72 -0.03895 0.00020 0.00000 0.01997 0.01998 -0.01896 D73 -2.71411 0.00053 0.00000 0.05231 0.05226 -2.66185 D74 -1.90999 0.00056 0.00000 0.06238 0.06250 -1.84748 D75 2.57413 -0.00019 0.00000 0.03370 0.03379 2.60791 D76 -0.10103 0.00015 0.00000 0.06604 0.06606 -0.03498 D77 -0.00268 -0.00008 0.00000 -0.00224 -0.00239 -0.00506 D78 3.13722 0.00001 0.00000 -0.00129 -0.00151 3.13571 D79 -1.88265 0.00025 0.00000 -0.03763 -0.03715 -1.91980 D80 1.25536 0.00047 0.00000 -0.03740 -0.03702 1.21834 D81 0.03886 -0.00026 0.00000 -0.02222 -0.02229 0.01658 D82 -3.10631 -0.00005 0.00000 -0.02199 -0.02216 -3.12847 D83 2.74185 -0.00050 0.00000 -0.05147 -0.05135 2.69050 D84 -0.40332 -0.00028 0.00000 -0.05124 -0.05123 -0.45455 D85 -0.02162 0.00019 0.00000 0.01460 0.01481 -0.00681 D86 3.12279 0.00002 0.00000 0.01443 0.01471 3.13751 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.168596 0.001800 NO RMS Displacement 0.041994 0.001200 NO Predicted change in Energy=-8.496621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417694 0.579610 -0.219641 2 6 0 -2.074075 0.407423 0.112920 3 6 0 -3.073018 2.926502 0.098841 4 6 0 -3.929697 1.877739 -0.235952 5 1 0 -4.016409 -0.253328 -0.615091 6 1 0 -4.928881 2.065658 -0.654131 7 1 0 -3.377433 3.972038 -0.071319 8 1 0 -1.578928 -0.566412 -0.034484 9 6 0 -2.017982 2.713606 1.127622 10 1 0 -1.200384 3.475910 1.011863 11 1 0 -2.488388 2.903088 2.133248 12 6 0 -1.430937 1.310289 1.108199 13 1 0 -0.322792 1.360409 0.925099 14 1 0 -1.560938 0.841205 2.123499 15 6 0 -1.874544 2.687064 -1.696102 16 6 0 -0.695211 3.535278 -1.372804 17 6 0 -1.422203 1.350861 -1.729166 18 8 0 0.441329 2.712431 -1.237445 19 8 0 -0.513647 4.730919 -1.207699 20 6 0 0.039715 1.378719 -1.452827 21 1 0 -1.862634 0.541217 -2.315824 22 8 0 0.917159 0.533982 -1.374515 23 1 0 -2.705479 3.099064 -2.274733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394832 0.000000 3 C 2.393352 2.709953 0.000000 4 C 1.395548 2.393089 1.394951 0.000000 5 H 1.099376 2.176983 3.392788 2.166268 0.000000 6 H 2.163517 3.389399 2.179965 1.099344 2.492353 7 H 3.395908 3.799890 1.102165 2.172139 4.307865 8 H 2.174559 1.102386 3.801386 3.397143 2.525161 9 C 2.885871 2.520168 1.488898 2.492521 3.979128 10 H 3.849885 3.314671 2.154580 3.400050 4.948151 11 H 3.434858 3.237549 2.116873 2.956657 4.455467 12 C 2.498850 1.489756 2.515428 2.893535 3.478405 13 H 3.390943 2.152861 3.270947 3.824321 4.314991 14 H 3.001046 2.119883 3.276292 3.500347 3.837606 15 C 3.000435 2.917043 2.171518 2.647773 3.795007 16 C 4.180630 3.727213 2.861872 3.808118 5.094902 17 C 2.618296 2.169860 2.923943 2.965605 3.247228 18 O 4.525142 3.669305 3.765916 4.561312 5.390221 19 O 5.161697 4.782425 3.393133 4.555692 6.120724 20 C 3.756727 2.804119 3.806890 4.181631 4.451688 21 H 2.610301 2.441599 3.603502 3.222563 2.857017 22 O 4.486286 3.343047 4.880209 5.156939 5.053383 23 H 3.328408 3.653010 2.408052 2.673382 3.963771 6 7 8 9 10 6 H 0.000000 7 H 2.526054 0.000000 8 H 4.305106 4.881958 0.000000 9 C 3.473876 2.206631 3.507389 0.000000 10 H 4.320421 2.481726 4.192673 1.123821 0.000000 11 H 3.798260 2.606371 4.190897 1.126263 1.801272 12 C 3.988985 3.502145 2.202189 1.521281 2.179988 13 H 4.920102 4.140566 2.492252 2.178492 2.291951 14 H 4.534044 4.233084 2.576548 2.169458 2.882257 15 C 3.286461 2.559248 3.665171 2.827490 2.899973 16 C 4.538748 3.013127 4.404080 2.945674 2.438311 17 C 3.736767 3.666326 2.563678 3.220755 3.475382 18 O 5.440379 4.186813 4.034770 3.412001 2.887474 19 O 5.186941 3.173095 5.529284 3.433118 2.640665 20 C 5.079050 4.506747 2.900903 3.560163 3.465654 21 H 3.806182 4.370693 2.551831 4.074399 4.486034 22 O 6.086146 5.653501 3.039244 4.430181 4.339784 23 H 2.939013 2.463461 4.441120 3.492456 3.634423 11 12 13 14 15 11 H 0.000000 12 C 2.169317 0.000000 13 H 2.920495 1.124288 0.000000 14 H 2.260890 1.125955 1.799650 0.000000 15 C 3.884250 3.155377 3.322446 4.253810 0.000000 16 C 3.988427 3.412806 3.185766 4.497960 1.488225 17 C 4.297022 2.837669 2.872963 3.888705 1.411079 18 O 4.470029 3.312616 2.662412 4.336646 2.360991 19 O 4.289813 4.231491 3.993193 5.227196 2.503582 20 C 4.644883 2.954040 2.405468 3.954885 2.331382 21 H 5.075850 3.535784 3.680458 4.459664 2.233576 22 O 5.432754 3.504294 2.740198 4.297842 3.540168 23 H 4.417672 4.033410 4.351900 5.074676 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.329633 0.000000 18 O 1.409653 2.359749 0.000000 19 O 1.220567 3.538672 2.233194 0.000000 20 C 2.279752 1.488067 1.409423 3.406398 0.000000 21 H 3.349114 1.092552 3.344446 4.538867 2.250579 22 O 3.406981 2.503135 2.234019 4.437264 1.220500 23 H 2.246093 2.236213 3.335843 2.933538 3.342335 21 22 23 21 H 0.000000 22 O 2.934854 0.000000 23 H 2.693447 4.529187 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 -2.266224 -0.828929 -0.610722 2 6 0 -1.294803 -1.376929 0.226890 3 6 0 -1.448483 1.322568 0.045397 4 6 0 -2.339212 0.561073 -0.711317 5 1 0 -2.848593 -1.461779 -1.295540 6 1 0 -2.972931 1.020378 -1.483324 7 1 0 -1.347947 2.405456 -0.133533 8 1 0 -1.076961 -2.457320 0.203344 9 6 0 -1.030761 0.842398 1.391413 10 1 0 -0.063834 1.327341 1.696136 11 1 0 -1.807528 1.193318 2.127591 12 6 0 -0.907292 -0.671253 1.480377 13 1 0 0.140145 -0.954149 1.775111 14 1 0 -1.578014 -1.049117 2.302036 15 6 0 0.275194 0.685349 -1.111488 16 6 0 1.393289 1.160232 -0.251741 17 6 0 0.306876 -0.725104 -1.083850 18 8 0 2.087635 0.044991 0.259380 19 8 0 1.813842 2.254669 0.087563 20 6 0 1.459859 -1.118437 -0.229295 21 1 0 -0.051846 -1.388183 -1.874618 22 8 0 1.948535 -2.180421 0.121428 23 1 0 -0.083244 1.304331 -1.938162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209365 0.8803177 0.6751378 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 470.5456857388 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.016436 0.001217 0.015430 Ang= -2.59 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) = -0.502232691452E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.000826815 -0.000837875 0.000629419 2 6 -0.000326319 -0.000444026 -0.000680207 3 6 -0.000741275 0.000217164 -0.001029977 4 6 -0.000127859 0.000943036 0.000316753 5 1 0.000586067 -0.000604074 0.000018096 6 1 0.000069674 0.001260522 0.000193054 7 1 -0.000016437 -0.000007767 0.000145182 8 1 -0.000308668 -0.000161040 -0.000361496 9 6 -0.000121168 0.000017395 0.000216614 10 1 0.000013799 0.000001784 -0.000146616 11 1 0.000055437 0.000167025 0.000063149 12 6 0.000278060 -0.000309744 0.000221299 13 1 0.000073674 -0.000074330 0.000167679 14 1 -0.000160683 -0.000101945 0.000006576 15 6 -0.000810603 -0.000700811 -0.000187349 16 6 -0.000061290 0.000124643 0.000089602 17 6 0.000512774 0.000977774 0.000030919 18 8 -0.000031460 -0.000049024 0.000454958 19 8 0.000043768 0.000100781 -0.000333901 20 6 -0.000248433 0.000000536 0.000087342 21 1 0.000296890 -0.000124130 0.000171116 22 8 0.000069984 -0.000061585 -0.000196886 23 1 0.000127255 -0.000334309 0.000124673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260522 RMS 0.000406442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883276 RMS 0.000281425 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 21 22 23 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09118 0.00056 0.00503 0.00655 0.00745 Eigenvalues --- 0.01240 0.01486 0.01677 0.01900 0.02128 Eigenvalues --- 0.02423 0.02834 0.03168 0.03412 0.03553 Eigenvalues --- 0.03665 0.03700 0.03732 0.03886 0.04085 Eigenvalues --- 0.04130 0.04162 0.04617 0.04886 0.06080 Eigenvalues --- 0.06646 0.07040 0.07342 0.08145 0.08932 Eigenvalues --- 0.09265 0.09694 0.10134 0.11977 0.12808 Eigenvalues --- 0.13633 0.14250 0.16010 0.16775 0.26975 Eigenvalues --- 0.28937 0.30691 0.31870 0.31967 0.32074 Eigenvalues --- 0.32251 0.32396 0.33032 0.33903 0.34078 Eigenvalues --- 0.35214 0.37294 0.38008 0.38785 0.39365 Eigenvalues --- 0.40670 0.41217 0.47267 0.49610 0.56540 Eigenvalues --- 0.74035 1.28779 1.29736 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.57556 -0.52855 -0.20034 0.19388 0.17564 D75 D74 R18 A33 D67 1 -0.15487 -0.14126 0.14076 0.13554 0.12377 RFO step: Lambda0=2.367165490D-06 Lambda=-6.13354770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07282787 RMS(Int)= 0.00195536 Iteration 2 RMS(Cart)= 0.00257240 RMS(Int)= 0.00057155 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00057155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00068 0.00000 0.00028 0.00059 2.63644 R2 2.63720 0.00188 0.00000 0.00752 0.00807 2.64527 R3 2.07752 0.00013 0.00000 0.00081 0.00081 2.07833 R4 2.08321 0.00005 0.00000 0.00047 0.00047 2.08368 R5 2.81523 0.00025 0.00000 0.00272 0.00256 2.81779 R6 4.10044 -0.00001 0.00000 -0.04797 -0.04807 4.05237 R7 2.63608 -0.00098 0.00000 -0.00426 -0.00405 2.63203 R8 2.08279 -0.00003 0.00000 -0.00028 -0.00028 2.08251 R9 2.81361 0.00032 0.00000 0.00201 0.00199 2.81560 R10 4.10357 -0.00012 0.00000 0.03763 0.03753 4.14111 R11 2.07746 0.00008 0.00000 0.00101 0.00101 2.07847 R12 2.12371 0.00003 0.00000 0.00052 0.00052 2.12423 R13 2.12833 0.00006 0.00000 -0.00021 -0.00021 2.12812 R14 2.87480 0.00061 0.00000 0.00401 0.00379 2.87859 R15 2.12460 0.00004 0.00000 -0.00070 -0.00070 2.12390 R16 2.12775 0.00007 0.00000 0.00065 0.00065 2.12840 R17 2.81234 0.00008 0.00000 -0.00347 -0.00354 2.80880 R18 2.66655 -0.00034 0.00000 -0.00180 -0.00219 2.66436 R19 2.06578 -0.00029 0.00000 -0.00374 -0.00374 2.06204 R20 2.66386 0.00006 0.00000 0.00156 0.00159 2.66545 R21 2.30654 0.00006 0.00000 0.00003 0.00003 2.30657 R22 2.81204 -0.00019 0.00000 0.00361 0.00364 2.81568 R23 2.06462 -0.00012 0.00000 0.00146 0.00146 2.06609 R24 2.66342 0.00003 0.00000 -0.00173 -0.00165 2.66177 R25 2.30641 0.00008 0.00000 0.00013 0.00013 2.30654 A1 2.06125 -0.00005 0.00000 -0.00074 -0.00116 2.06010 A2 2.11394 -0.00083 0.00000 -0.01985 -0.01964 2.09431 A3 2.09526 0.00085 0.00000 0.02087 0.02102 2.11628 A4 2.10579 -0.00009 0.00000 -0.00671 -0.00672 2.09907 A5 2.09477 -0.00009 0.00000 -0.01190 -0.01223 2.08254 A6 1.60411 0.00010 0.00000 0.02903 0.02853 1.63264 A7 2.01618 0.00017 0.00000 0.00673 0.00666 2.02284 A8 1.70685 0.00006 0.00000 -0.00189 -0.00102 1.70583 A9 1.74565 -0.00014 0.00000 0.00236 0.00196 1.74761 A10 2.10195 -0.00006 0.00000 0.00194 0.00213 2.10407 A11 2.08691 -0.00008 0.00000 0.00805 0.00770 2.09461 A12 1.62849 0.00004 0.00000 -0.02298 -0.02340 1.60509 A13 2.02421 0.00011 0.00000 -0.00134 -0.00138 2.02283 A14 1.70058 0.00016 0.00000 0.00602 0.00688 1.70745 A15 1.73584 -0.00011 0.00000 -0.00429 -0.00483 1.73101 A16 2.06148 0.00001 0.00000 0.00248 0.00196 2.06344 A17 2.09083 0.00128 0.00000 0.03084 0.03102 2.12185 A18 2.11877 -0.00132 0.00000 -0.03396 -0.03369 2.08508 A19 1.92554 -0.00002 0.00000 -0.00388 -0.00344 1.92211 A20 1.87228 -0.00008 0.00000 0.00301 0.00329 1.87557 A21 1.97852 0.00008 0.00000 0.00472 0.00352 1.98204 A22 1.85638 0.00000 0.00000 -0.00422 -0.00440 1.85198 A23 1.92161 -0.00007 0.00000 -0.00202 -0.00199 1.91962 A24 1.90474 0.00009 0.00000 0.00203 0.00270 1.90744 A25 1.98340 -0.00001 0.00000 -0.00090 -0.00232 1.98108 A26 1.92167 0.00000 0.00000 0.00408 0.00450 1.92617 A27 1.87559 -0.00005 0.00000 -0.00691 -0.00646 1.86913 A28 1.91910 -0.00005 0.00000 0.00025 0.00043 1.91953 A29 1.90523 0.00011 0.00000 0.00083 0.00148 1.90671 A30 1.85378 -0.00001 0.00000 0.00272 0.00252 1.85630 A31 1.76700 -0.00019 0.00000 -0.03401 -0.03308 1.73392 A32 1.87622 0.00024 0.00000 -0.00588 -0.00832 1.86791 A33 1.54725 0.00003 0.00000 0.00546 0.00666 1.55391 A34 1.86583 -0.00005 0.00000 0.00379 0.00394 1.86977 A35 2.09732 0.00004 0.00000 0.01288 0.01251 2.10983 A36 2.19957 -0.00004 0.00000 -0.00002 -0.00023 2.19933 A37 1.90401 -0.00002 0.00000 -0.00116 -0.00135 1.90265 A38 2.35403 -0.00003 0.00000 0.00106 0.00115 2.35518 A39 2.02515 0.00005 0.00000 0.00010 0.00020 2.02535 A40 1.87080 0.00012 0.00000 0.01605 0.01348 1.88428 A41 1.71695 -0.00009 0.00000 0.03570 0.03686 1.75381 A42 1.58333 -0.00010 0.00000 -0.00623 -0.00514 1.57819 A43 1.86800 0.00017 0.00000 -0.00284 -0.00308 1.86492 A44 2.19579 -0.00006 0.00000 -0.00577 -0.00586 2.18993 A45 2.10555 -0.00008 0.00000 -0.01293 -0.01346 2.09209 A46 1.88384 -0.00008 0.00000 0.00005 -0.00004 1.88380 A47 1.90290 -0.00002 0.00000 0.00074 0.00068 1.90359 A48 2.35357 -0.00003 0.00000 -0.00165 -0.00163 2.35194 A49 2.02671 0.00005 0.00000 0.00089 0.00090 2.02761 D1 -2.94880 0.00010 0.00000 -0.01678 -0.01626 -2.96506 D2 0.59336 0.00010 0.00000 0.01593 0.01587 0.60923 D3 -1.19955 0.00022 0.00000 -0.00228 -0.00119 -1.20075 D4 0.02209 0.00003 0.00000 -0.01275 -0.01264 0.00945 D5 -2.71893 0.00003 0.00000 0.01996 0.01949 -2.69944 D6 1.77134 0.00015 0.00000 0.00175 0.00242 1.77377 D7 -0.01487 0.00007 0.00000 0.01488 0.01488 0.00002 D8 2.96248 -0.00023 0.00000 0.00722 0.00681 2.96929 D9 -2.98766 0.00030 0.00000 0.01499 0.01537 -2.97229 D10 -0.01031 0.00001 0.00000 0.00734 0.00729 -0.00302 D11 -0.53293 -0.00018 0.00000 -0.07381 -0.07381 -0.60675 D12 -2.69445 -0.00011 0.00000 -0.07663 -0.07614 -2.77060 D13 1.57692 -0.00007 0.00000 -0.07816 -0.07788 1.49904 D14 2.98952 -0.00012 0.00000 -0.04001 -0.04032 2.94920 D15 0.82800 -0.00005 0.00000 -0.04282 -0.04265 0.78535 D16 -1.18382 -0.00001 0.00000 -0.04435 -0.04438 -1.22820 D17 1.17948 -0.00016 0.00000 -0.04110 -0.04220 1.13728 D18 -0.98204 -0.00010 0.00000 -0.04392 -0.04453 -1.02657 D19 -2.99385 -0.00006 0.00000 -0.04545 -0.04626 -3.04011 D20 1.10370 -0.00027 0.00000 -0.09843 -0.09889 1.00480 D21 3.03782 -0.00009 0.00000 -0.08328 -0.08328 2.95453 D22 -1.13123 -0.00020 0.00000 -0.09384 -0.09395 -1.22518 D23 -3.06249 -0.00034 0.00000 -0.10024 -0.10051 3.12018 D24 -1.12837 -0.00016 0.00000 -0.08509 -0.08490 -1.21328 D25 0.98577 -0.00026 0.00000 -0.09565 -0.09557 0.89020 D26 -1.00723 -0.00018 0.00000 -0.09313 -0.09334 -1.10057 D27 0.92689 0.00000 0.00000 -0.07798 -0.07773 0.84916 D28 3.04104 -0.00011 0.00000 -0.08854 -0.08840 2.95264 D29 2.95188 -0.00007 0.00000 -0.01278 -0.01304 2.93884 D30 -0.02270 -0.00002 0.00000 -0.01146 -0.01146 -0.03416 D31 -0.59890 -0.00014 0.00000 0.01098 0.01104 -0.58786 D32 2.70970 -0.00010 0.00000 0.01229 0.01262 2.72232 D33 1.19575 -0.00026 0.00000 -0.00618 -0.00721 1.18853 D34 -1.77884 -0.00022 0.00000 -0.00486 -0.00563 -1.78447 D35 2.77236 0.00003 0.00000 -0.07146 -0.07184 2.70052 D36 -1.49576 -0.00003 0.00000 -0.07681 -0.07702 -1.57278 D37 0.60815 0.00008 0.00000 -0.06930 -0.06916 0.53898 D38 -0.76077 -0.00007 0.00000 -0.04810 -0.04816 -0.80893 D39 1.25430 -0.00013 0.00000 -0.05345 -0.05334 1.20096 D40 -2.92498 -0.00002 0.00000 -0.04594 -0.04549 -2.97047 D41 1.03914 0.00007 0.00000 -0.04388 -0.04326 0.99587 D42 3.05420 0.00002 0.00000 -0.04923 -0.04844 3.00576 D43 -1.12508 0.00013 0.00000 -0.04172 -0.04059 -1.16567 D44 -2.92385 -0.00012 0.00000 -0.08392 -0.08370 -3.00756 D45 -0.97027 -0.00017 0.00000 -0.09603 -0.09547 -1.06574 D46 1.25588 -0.00015 0.00000 -0.09523 -0.09499 1.16089 D47 1.24261 -0.00009 0.00000 -0.08246 -0.08248 1.16013 D48 -3.08699 -0.00014 0.00000 -0.09457 -0.09424 3.10195 D49 -0.86084 -0.00012 0.00000 -0.09377 -0.09376 -0.95460 D50 -0.81699 -0.00022 0.00000 -0.08161 -0.08166 -0.89865 D51 1.13659 -0.00027 0.00000 -0.09372 -0.09342 1.04317 D52 -2.92045 -0.00025 0.00000 -0.09292 -0.09294 -3.01339 D53 -0.05139 0.00009 0.00000 0.09449 0.09455 0.04316 D54 2.11153 0.00005 0.00000 0.09938 0.09909 2.21062 D55 -2.14452 0.00007 0.00000 0.10328 0.10322 -2.04130 D56 -2.21775 0.00011 0.00000 0.09767 0.09802 -2.11973 D57 -0.05483 0.00007 0.00000 0.10256 0.10256 0.04773 D58 1.97230 0.00010 0.00000 0.10646 0.10669 2.07900 D59 2.03404 0.00010 0.00000 0.10274 0.10290 2.13694 D60 -2.08623 0.00006 0.00000 0.10763 0.10744 -1.97879 D61 -0.05909 0.00008 0.00000 0.11152 0.11157 0.05247 D62 1.97697 0.00002 0.00000 -0.03896 -0.04067 1.93631 D63 -1.16358 -0.00004 0.00000 -0.03773 -0.03910 -1.20268 D64 0.01549 -0.00015 0.00000 -0.01982 -0.01952 -0.00404 D65 -3.12507 -0.00022 0.00000 -0.01859 -0.01796 3.14016 D66 -2.64754 -0.00005 0.00000 -0.04970 -0.04996 -2.69750 D67 0.49509 -0.00011 0.00000 -0.04848 -0.04840 0.44669 D68 -0.07659 0.00021 0.00000 0.11152 0.11177 0.03519 D69 -1.90438 0.00019 0.00000 0.06629 0.06607 -1.83830 D70 1.73592 0.00014 0.00000 0.11351 0.11300 1.84892 D71 1.80883 0.00008 0.00000 0.07222 0.07272 1.88155 D72 -0.01896 0.00006 0.00000 0.02699 0.02702 0.00806 D73 -2.66185 0.00002 0.00000 0.07422 0.07395 -2.58790 D74 -1.84748 -0.00001 0.00000 0.10905 0.10979 -1.73770 D75 2.60791 -0.00003 0.00000 0.06382 0.06408 2.67200 D76 -0.03498 -0.00007 0.00000 0.11104 0.11101 0.07604 D77 -0.00506 0.00019 0.00000 0.00364 0.00306 -0.00200 D78 3.13571 0.00024 0.00000 0.00267 0.00183 3.13754 D79 -1.91980 -0.00009 0.00000 -0.05611 -0.05444 -1.97423 D80 1.21834 -0.00005 0.00000 -0.06411 -0.06275 1.15559 D81 0.01658 0.00006 0.00000 -0.02582 -0.02616 -0.00959 D82 -3.12847 0.00010 0.00000 -0.03382 -0.03448 3.12023 D83 2.69050 0.00010 0.00000 -0.06785 -0.06756 2.62294 D84 -0.45455 0.00014 0.00000 -0.07585 -0.07588 -0.53043 D85 -0.00681 -0.00015 0.00000 0.01327 0.01386 0.00705 D86 3.13751 -0.00018 0.00000 0.01959 0.02045 -3.12523 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.269974 0.001800 NO RMS Displacement 0.072787 0.001200 NO Predicted change in Energy=-4.283023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.441873 0.596796 -0.237456 2 6 0 -2.100254 0.388360 0.083540 3 6 0 -3.045041 2.932600 0.123350 4 6 0 -3.927136 1.909641 -0.216325 5 1 0 -4.043533 -0.227407 -0.647654 6 1 0 -4.922459 2.162117 -0.610437 7 1 0 -3.324786 3.987456 -0.029838 8 1 0 -1.636349 -0.598388 -0.080554 9 6 0 -1.962413 2.684016 1.116368 10 1 0 -1.107990 3.393561 0.942876 11 1 0 -2.373946 2.933451 2.134526 12 6 0 -1.454634 1.247856 1.116911 13 1 0 -0.337568 1.235418 0.993627 14 1 0 -1.668493 0.778832 2.118328 15 6 0 -1.896370 2.657291 -1.722429 16 6 0 -0.759619 3.571689 -1.437969 17 6 0 -1.387513 1.342597 -1.699712 18 8 0 0.408732 2.805745 -1.243608 19 8 0 -0.629898 4.781374 -1.339701 20 6 0 0.065926 1.447289 -1.388855 21 1 0 -1.756584 0.508877 -2.303083 22 8 0 0.971184 0.643805 -1.231651 23 1 0 -2.762455 3.000297 -2.290696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395144 0.000000 3 C 2.396588 2.714289 0.000000 4 C 1.399817 2.396188 1.392809 0.000000 5 H 1.099803 2.165674 3.402510 2.183247 0.000000 6 H 2.186659 3.404800 2.157959 1.099880 2.546316 7 H 3.399027 3.803397 1.102019 2.171386 4.320112 8 H 2.170945 1.102635 3.807080 3.399463 2.500752 9 C 2.894500 2.521066 1.489953 2.497171 3.989889 10 H 3.829111 3.279373 2.153201 3.390185 4.925303 11 H 3.496673 3.280083 2.120188 2.997847 4.529798 12 C 2.491447 1.491112 2.520897 2.885957 3.463017 13 H 3.400017 2.157042 3.311830 3.847540 4.309041 14 H 2.954273 2.116423 3.242458 3.439593 3.782061 15 C 2.973107 2.907085 2.191378 2.636540 3.753257 16 C 4.181591 3.774371 2.840652 3.779945 5.083485 17 C 2.629602 2.144424 2.932416 2.995273 3.259782 18 O 4.551808 3.728281 3.716613 4.545114 5.420132 19 O 5.160701 4.846249 3.375115 4.514488 6.100797 20 C 3.788629 2.825175 3.764442 4.187259 4.499070 21 H 2.667347 2.414249 3.663623 3.320842 2.917652 22 O 4.523903 3.350926 4.817122 5.160113 5.123226 23 H 3.233298 3.591340 2.431472 2.617064 3.841721 6 7 8 9 10 6 H 0.000000 7 H 2.494297 0.000000 8 H 4.324313 4.887060 0.000000 9 C 3.466425 2.206537 3.509005 0.000000 10 H 4.298768 2.492603 4.154784 1.124096 0.000000 11 H 3.824225 2.588339 4.233735 1.126155 1.798437 12 C 3.980630 3.509688 2.208067 1.523285 2.180482 13 H 4.944999 4.188635 2.490691 2.180280 2.292096 14 H 4.466310 4.201570 2.594773 2.172565 2.921072 15 C 3.261739 2.583520 3.655517 2.839690 2.875324 16 C 4.472241 2.955634 4.472222 2.959613 2.412781 17 C 3.788664 3.679237 2.539884 3.171785 3.356763 18 O 5.407102 4.099858 4.138014 3.347630 2.725194 19 O 5.081182 3.099753 5.616068 3.493820 2.713808 20 C 5.099107 4.449303 2.965499 3.452505 3.256228 21 H 3.952343 4.441555 2.485985 4.057861 4.390710 22 O 6.117696 5.574918 3.109226 4.275704 4.075867 23 H 2.862068 2.530253 4.370740 3.513998 3.653478 11 12 13 14 15 11 H 0.000000 12 C 2.172995 0.000000 13 H 2.886486 1.123917 0.000000 14 H 2.267225 1.126301 1.801329 0.000000 15 C 3.896209 3.200545 3.439265 4.281582 0.000000 16 C 3.971916 3.522876 3.398374 4.612304 1.486352 17 C 4.266761 2.819015 2.892740 3.869652 1.409919 18 O 4.378515 3.386916 2.833391 4.441379 2.358983 19 O 4.304274 4.381881 4.254841 5.390453 2.502430 20 C 4.536063 2.937812 2.425678 3.969304 2.329373 21 H 5.094317 3.511926 3.661935 4.430520 2.229885 22 O 5.269110 3.430045 2.648527 4.267140 3.538058 23 H 4.442747 4.048856 4.447657 5.056792 1.091184 16 17 18 19 20 16 C 0.000000 17 C 2.330581 0.000000 18 O 1.410493 2.361213 0.000000 19 O 1.220582 3.539600 2.234076 0.000000 20 C 2.279695 1.489992 1.408550 3.406274 0.000000 21 H 3.335144 1.093326 3.329667 4.522362 2.244543 22 O 3.407455 2.504165 2.233938 4.437861 1.220571 23 H 2.250552 2.233315 3.345246 2.936738 3.350356 21 22 23 21 H 0.000000 22 O 2.933750 0.000000 23 H 2.686839 4.540340 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 -2.315908 -0.640741 -0.693010 2 6 0 -1.388382 -1.342229 0.077728 3 6 0 -1.354560 1.369564 0.189103 4 6 0 -2.296803 0.757707 -0.634140 5 1 0 -2.925627 -1.172213 -1.438226 6 1 0 -2.886695 1.371527 -1.330550 7 1 0 -1.174667 2.454873 0.124385 8 1 0 -1.256702 -2.427910 -0.062844 9 6 0 -0.941679 0.716263 1.462950 10 1 0 0.088684 1.056849 1.756116 11 1 0 -1.634173 1.084049 2.271288 12 6 0 -0.991995 -0.805309 1.411148 13 1 0 -0.001714 -1.233271 1.726397 14 1 0 -1.750049 -1.177301 2.156488 15 6 0 0.299494 0.715923 -1.091131 16 6 0 1.443666 1.132681 -0.238824 17 6 0 0.281232 -0.693840 -1.101483 18 8 0 2.092504 -0.018489 0.254438 19 8 0 1.914855 2.203728 0.108536 20 6 0 1.411712 -1.146786 -0.243036 21 1 0 -0.054132 -1.317940 -1.934184 22 8 0 1.841682 -2.233530 0.108969 23 1 0 -0.077914 1.368253 -1.880252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202374 0.8808620 0.6748838 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 470.5123178961 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 -0.029676 -0.000005 0.022753 Ang= -4.29 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) = -0.501604443821E-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 -0.002231775 0.003206166 -0.000490593 2 6 0.000958072 0.000985775 0.001094403 3 6 0.003016506 -0.000734587 0.000144117 4 6 0.000530652 -0.002774243 -0.000445587 5 1 -0.001144532 0.001420625 -0.000079255 6 1 -0.000301962 -0.002606390 -0.000194402 7 1 0.000041917 0.000015733 -0.000046752 8 1 0.000237710 0.000229752 0.000087706 9 6 -0.000061790 -0.000442502 -0.000191397 10 1 0.000113340 0.000017208 -0.000014796 11 1 -0.000127333 -0.000374370 -0.000099398 12 6 -0.000423420 0.000430809 -0.000048711 13 1 -0.000162335 -0.000029609 -0.000096117 14 1 0.000118051 0.000328682 0.000035156 15 6 -0.000682664 0.000847964 0.001567181 16 6 -0.000178069 0.000077904 0.000153840 17 6 0.000566324 -0.000742215 -0.001613072 18 8 -0.000045758 0.000161658 0.000571065 19 8 0.000073597 -0.000036517 -0.000243152 20 6 0.000030152 -0.000197921 0.000794552 21 1 -0.000473497 -0.000492724 0.000602055 22 8 0.000164425 0.000141260 -0.000758672 23 1 -0.000017611 0.000567543 -0.000728168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206166 RMS 0.000919339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073169 RMS 0.000620232 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 8 9 11 12 21 24 25 26 27 28 29 30 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 --- -0.08832 0.00146 0.00312 0.00553 0.00793 Eigenvalues --- 0.01230 0.01401 0.01629 0.01924 0.02166 Eigenvalues --- 0.02404 0.02819 0.03162 0.03417 0.03551 Eigenvalues --- 0.03659 0.03707 0.03731 0.03889 0.04097 Eigenvalues --- 0.04152 0.04202 0.04551 0.04891 0.06158 Eigenvalues --- 0.06674 0.07042 0.07362 0.08211 0.08940 Eigenvalues --- 0.09611 0.09975 0.10188 0.11971 0.12813 Eigenvalues --- 0.13833 0.15010 0.16052 0.16826 0.27067 Eigenvalues --- 0.28965 0.30842 0.31902 0.32021 0.32122 Eigenvalues --- 0.32254 0.32432 0.33036 0.34023 0.34483 Eigenvalues --- 0.35231 0.37302 0.38053 0.38906 0.39460 Eigenvalues --- 0.40805 0.41246 0.47338 0.49697 0.56790 Eigenvalues --- 0.74161 1.28779 1.29743 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58325 -0.51280 -0.19311 0.18558 0.17445 D67 D75 R18 D66 A33 1 0.15178 -0.14509 0.14012 0.13215 0.12803 RFO step: Lambda0=3.390035172D-05 Lambda=-5.20310986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406392 RMS(Int)= 0.00033964 Iteration 2 RMS(Cart)= 0.00040959 RMS(Int)= 0.00007590 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 0.00149 0.00000 -0.00087 -0.00081 2.63563 R2 2.64527 -0.00507 0.00000 -0.00467 -0.00454 2.64073 R3 2.07833 -0.00041 0.00000 -0.00053 -0.00053 2.07780 R4 2.08368 -0.00012 0.00000 -0.00052 -0.00052 2.08316 R5 2.81779 -0.00047 0.00000 -0.00249 -0.00253 2.81526 R6 4.05237 -0.00001 0.00000 0.03637 0.03635 4.08873 R7 2.63203 0.00176 0.00000 0.00256 0.00262 2.63465 R8 2.08251 0.00001 0.00000 0.00038 0.00038 2.08289 R9 2.81560 -0.00066 0.00000 0.00028 0.00025 2.81585 R10 4.14111 -0.00097 0.00000 -0.03775 -0.03776 4.10334 R11 2.07847 -0.00026 0.00000 -0.00058 -0.00058 2.07789 R12 2.12423 0.00010 0.00000 -0.00036 -0.00036 2.12388 R13 2.12812 -0.00013 0.00000 0.00010 0.00010 2.12822 R14 2.87859 -0.00143 0.00000 -0.00197 -0.00206 2.87653 R15 2.12390 -0.00015 0.00000 0.00000 0.00000 2.12389 R16 2.12840 -0.00013 0.00000 -0.00031 -0.00031 2.12809 R17 2.80880 -0.00009 0.00000 0.00286 0.00287 2.81167 R18 2.66436 0.00045 0.00000 0.00233 0.00232 2.66668 R19 2.06204 0.00057 0.00000 0.00232 0.00232 2.06436 R20 2.66545 0.00010 0.00000 -0.00123 -0.00126 2.66418 R21 2.30657 -0.00005 0.00000 -0.00010 -0.00010 2.30647 R22 2.81568 0.00023 0.00000 -0.00281 -0.00280 2.81288 R23 2.06609 0.00020 0.00000 -0.00112 -0.00112 2.06496 R24 2.66177 0.00028 0.00000 0.00173 0.00171 2.66348 R25 2.30654 -0.00007 0.00000 0.00000 0.00000 2.30654 A1 2.06010 0.00028 0.00000 0.00092 0.00086 2.06096 A2 2.09431 0.00171 0.00000 0.01225 0.01228 2.10659 A3 2.11628 -0.00196 0.00000 -0.01350 -0.01347 2.10281 A4 2.09907 0.00023 0.00000 0.00150 0.00151 2.10058 A5 2.08254 -0.00003 0.00000 0.00572 0.00561 2.08816 A6 1.63264 -0.00007 0.00000 -0.00999 -0.01003 1.62261 A7 2.02284 -0.00021 0.00000 -0.00059 -0.00063 2.02221 A8 1.70583 -0.00017 0.00000 -0.00142 -0.00136 1.70447 A9 1.74761 0.00027 0.00000 -0.00422 -0.00421 1.74341 A10 2.10407 0.00012 0.00000 -0.00159 -0.00165 2.10243 A11 2.09461 -0.00005 0.00000 -0.00605 -0.00624 2.08837 A12 1.60509 0.00012 0.00000 0.01259 0.01257 1.61766 A13 2.02283 -0.00011 0.00000 -0.00156 -0.00167 2.02116 A14 1.70745 -0.00040 0.00000 0.00175 0.00182 1.70927 A15 1.73101 0.00042 0.00000 0.01019 0.01021 1.74122 A16 2.06344 0.00010 0.00000 -0.00203 -0.00208 2.06136 A17 2.12185 -0.00269 0.00000 -0.01790 -0.01787 2.10398 A18 2.08508 0.00264 0.00000 0.01977 0.01979 2.10487 A19 1.92211 -0.00001 0.00000 0.00205 0.00212 1.92423 A20 1.87557 0.00012 0.00000 -0.00292 -0.00287 1.87270 A21 1.98204 -0.00008 0.00000 -0.00032 -0.00051 1.98153 A22 1.85198 0.00010 0.00000 0.00298 0.00296 1.85494 A23 1.91962 0.00013 0.00000 0.00081 0.00082 1.92044 A24 1.90744 -0.00025 0.00000 -0.00252 -0.00243 1.90501 A25 1.98108 -0.00022 0.00000 -0.00019 -0.00039 1.98069 A26 1.92617 0.00004 0.00000 -0.00175 -0.00168 1.92449 A27 1.86913 0.00024 0.00000 0.00418 0.00424 1.87338 A28 1.91953 0.00015 0.00000 0.00055 0.00058 1.92011 A29 1.90671 -0.00017 0.00000 -0.00170 -0.00161 1.90510 A30 1.85630 -0.00003 0.00000 -0.00109 -0.00112 1.85518 A31 1.73392 0.00013 0.00000 0.00778 0.00788 1.74179 A32 1.86791 -0.00033 0.00000 0.00800 0.00779 1.87570 A33 1.55391 0.00025 0.00000 0.00848 0.00859 1.56250 A34 1.86977 0.00012 0.00000 -0.00222 -0.00224 1.86753 A35 2.10983 -0.00016 0.00000 -0.00878 -0.00890 2.10094 A36 2.19933 0.00001 0.00000 -0.00105 -0.00125 2.19808 A37 1.90265 -0.00004 0.00000 0.00077 0.00064 1.90330 A38 2.35518 0.00005 0.00000 -0.00144 -0.00141 2.35377 A39 2.02535 -0.00002 0.00000 0.00069 0.00072 2.02607 A40 1.88428 -0.00039 0.00000 -0.00921 -0.00941 1.87487 A41 1.75381 0.00019 0.00000 -0.01060 -0.01048 1.74333 A42 1.57819 0.00003 0.00000 -0.01093 -0.01077 1.56742 A43 1.86492 -0.00012 0.00000 0.00145 0.00134 1.86626 A44 2.18993 0.00009 0.00000 0.00789 0.00767 2.19760 A45 2.09209 0.00013 0.00000 0.00776 0.00754 2.09963 A46 1.88380 0.00012 0.00000 -0.00012 -0.00031 1.88349 A47 1.90359 -0.00009 0.00000 0.00032 0.00018 1.90377 A48 2.35194 0.00014 0.00000 0.00109 0.00108 2.35302 A49 2.02761 -0.00005 0.00000 -0.00123 -0.00123 2.02637 D1 -2.96506 -0.00004 0.00000 0.01094 0.01095 -2.95411 D2 0.60923 0.00002 0.00000 -0.00621 -0.00625 0.60298 D3 -1.20075 -0.00025 0.00000 0.00348 0.00354 -1.19721 D4 0.00945 -0.00001 0.00000 0.00744 0.00744 0.01690 D5 -2.69944 0.00005 0.00000 -0.00971 -0.00976 -2.70920 D6 1.77377 -0.00022 0.00000 -0.00002 0.00003 1.77379 D7 0.00002 0.00003 0.00000 -0.00029 -0.00027 -0.00026 D8 2.96929 0.00057 0.00000 0.00062 0.00065 2.96993 D9 -2.97229 -0.00037 0.00000 0.00065 0.00064 -2.97165 D10 -0.00302 0.00017 0.00000 0.00156 0.00157 -0.00145 D11 -0.60675 0.00009 0.00000 0.02875 0.02874 -0.57801 D12 -2.77060 0.00002 0.00000 0.02952 0.02957 -2.74103 D13 1.49904 -0.00009 0.00000 0.02938 0.02940 1.52845 D14 2.94920 0.00005 0.00000 0.01191 0.01186 2.96106 D15 0.78535 -0.00002 0.00000 0.01267 0.01269 0.79804 D16 -1.22820 -0.00014 0.00000 0.01254 0.01252 -1.21567 D17 1.13728 0.00016 0.00000 0.01602 0.01589 1.15317 D18 -1.02657 0.00010 0.00000 0.01679 0.01672 -1.00985 D19 -3.04011 -0.00002 0.00000 0.01665 0.01656 -3.02356 D20 1.00480 -0.00008 0.00000 0.02731 0.02720 1.03201 D21 2.95453 -0.00025 0.00000 0.02140 0.02134 2.97587 D22 -1.22518 -0.00008 0.00000 0.02571 0.02564 -1.19953 D23 3.12018 0.00012 0.00000 0.02666 0.02661 -3.13639 D24 -1.21328 -0.00006 0.00000 0.02075 0.02075 -1.19253 D25 0.89020 0.00011 0.00000 0.02506 0.02505 0.91525 D26 -1.10057 -0.00008 0.00000 0.02460 0.02454 -1.07603 D27 0.84916 -0.00025 0.00000 0.01869 0.01868 0.86784 D28 2.95264 -0.00009 0.00000 0.02300 0.02298 2.97562 D29 2.93884 0.00009 0.00000 0.01458 0.01458 2.95342 D30 -0.03416 0.00010 0.00000 0.01747 0.01748 -0.01668 D31 -0.58786 -0.00009 0.00000 -0.01332 -0.01327 -0.60113 D32 2.72232 -0.00007 0.00000 -0.01044 -0.01037 2.71195 D33 1.18853 0.00046 0.00000 0.00513 0.00507 1.19361 D34 -1.78447 0.00047 0.00000 0.00801 0.00797 -1.77650 D35 2.70052 0.00008 0.00000 0.03778 0.03772 2.73824 D36 -1.57278 0.00026 0.00000 0.04077 0.04074 -1.53204 D37 0.53898 -0.00003 0.00000 0.03537 0.03537 0.57435 D38 -0.80893 -0.00004 0.00000 0.01118 0.01119 -0.79774 D39 1.20096 0.00014 0.00000 0.01417 0.01420 1.21516 D40 -2.97047 -0.00014 0.00000 0.00876 0.00884 -2.96163 D41 0.99587 -0.00030 0.00000 0.01823 0.01829 1.01417 D42 3.00576 -0.00012 0.00000 0.02122 0.02131 3.02707 D43 -1.16567 -0.00041 0.00000 0.01581 0.01595 -1.14972 D44 -3.00756 0.00009 0.00000 0.02290 0.02294 -2.98462 D45 -1.06574 0.00017 0.00000 0.02591 0.02600 -1.03974 D46 1.16089 0.00021 0.00000 0.02966 0.02969 1.19058 D47 1.16013 0.00000 0.00000 0.02202 0.02203 1.18216 D48 3.10195 0.00008 0.00000 0.02502 0.02509 3.12704 D49 -0.95460 0.00011 0.00000 0.02878 0.02878 -0.92582 D50 -0.89865 0.00012 0.00000 0.02073 0.02079 -0.87786 D51 1.04317 0.00020 0.00000 0.02374 0.02384 1.06701 D52 -3.01339 0.00023 0.00000 0.02750 0.02754 -2.98585 D53 0.04316 -0.00004 0.00000 -0.04099 -0.04099 0.00217 D54 2.21062 -0.00004 0.00000 -0.04300 -0.04304 2.16758 D55 -2.04130 -0.00009 0.00000 -0.04498 -0.04499 -2.08629 D56 -2.11973 -0.00007 0.00000 -0.04408 -0.04404 -2.16376 D57 0.04773 -0.00007 0.00000 -0.04609 -0.04609 0.00164 D58 2.07900 -0.00011 0.00000 -0.04808 -0.04804 2.03095 D59 2.13694 -0.00012 0.00000 -0.04668 -0.04667 2.09027 D60 -1.97879 -0.00011 0.00000 -0.04869 -0.04872 -2.02751 D61 0.05247 -0.00016 0.00000 -0.05068 -0.05067 0.00180 D62 1.93631 -0.00029 0.00000 -0.00454 -0.00470 1.93161 D63 -1.20268 -0.00032 0.00000 -0.01873 -0.01883 -1.22152 D64 -0.00404 -0.00002 0.00000 -0.01565 -0.01563 -0.01967 D65 3.14016 -0.00005 0.00000 -0.02984 -0.02976 3.11039 D66 -2.69750 0.00005 0.00000 0.00840 0.00831 -2.68919 D67 0.44669 0.00002 0.00000 -0.00579 -0.00583 0.44086 D68 0.03519 -0.00007 0.00000 -0.03080 -0.03076 0.00442 D69 -1.83830 -0.00008 0.00000 -0.01558 -0.01561 -1.85392 D70 1.84892 -0.00030 0.00000 -0.04881 -0.04891 1.80001 D71 1.88155 -0.00002 0.00000 -0.01971 -0.01964 1.86190 D72 0.00806 -0.00002 0.00000 -0.00449 -0.00449 0.00356 D73 -2.58790 -0.00025 0.00000 -0.03772 -0.03779 -2.62570 D74 -1.73770 -0.00014 0.00000 -0.04793 -0.04785 -1.78554 D75 2.67200 -0.00015 0.00000 -0.03271 -0.03270 2.63930 D76 0.07604 -0.00037 0.00000 -0.06594 -0.06600 0.01004 D77 -0.00200 0.00005 0.00000 0.03025 0.03019 0.02819 D78 3.13754 0.00007 0.00000 0.04143 0.04135 -3.10430 D79 -1.97423 0.00044 0.00000 0.03717 0.03729 -1.93694 D80 1.15559 0.00057 0.00000 0.05699 0.05709 1.21268 D81 -0.00959 0.00005 0.00000 0.02327 0.02323 0.01365 D82 3.12023 0.00019 0.00000 0.04309 0.04304 -3.11991 D83 2.62294 0.00026 0.00000 0.05447 0.05449 2.67742 D84 -0.53043 0.00039 0.00000 0.07429 0.07429 -0.45613 D85 0.00705 -0.00006 0.00000 -0.03307 -0.03301 -0.02596 D86 -3.12523 -0.00017 0.00000 -0.04876 -0.04867 3.10928 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.139018 0.001800 NO RMS Displacement 0.024053 0.001200 NO Predicted change in Energy=-2.644849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437315 0.592441 -0.227974 2 6 0 -2.096519 0.391131 0.099089 3 6 0 -3.045709 2.930349 0.108396 4 6 0 -3.926237 1.901525 -0.223234 5 1 0 -4.045344 -0.228566 -0.634420 6 1 0 -4.923885 2.126974 -0.626877 7 1 0 -3.333466 3.983241 -0.044915 8 1 0 -1.625521 -0.592495 -0.061647 9 6 0 -1.979191 2.690251 1.120942 10 1 0 -1.134083 3.416758 0.975524 11 1 0 -2.420185 2.917215 2.132058 12 6 0 -1.447288 1.264022 1.116921 13 1 0 -0.332877 1.269505 0.971166 14 1 0 -1.631751 0.798024 2.125386 15 6 0 -1.891410 2.667009 -1.711825 16 6 0 -0.741996 3.563851 -1.414703 17 6 0 -1.394983 1.346065 -1.711266 18 8 0 0.413206 2.780687 -1.215279 19 8 0 -0.593957 4.771842 -1.322324 20 6 0 0.060014 1.429966 -1.408596 21 1 0 -1.788740 0.513116 -2.298812 22 8 0 0.965474 0.618028 -1.305216 23 1 0 -2.741308 3.032335 -2.292835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394715 0.000000 3 C 2.394225 2.710844 0.000000 4 C 1.397414 2.394378 1.394198 0.000000 5 H 1.099523 2.172551 3.395555 2.172682 0.000000 6 H 2.173432 3.396200 2.171079 1.099571 2.514053 7 H 3.397325 3.801845 1.102220 2.171800 4.312030 8 H 2.171252 1.102359 3.802142 3.396990 2.513177 9 C 2.889032 2.518711 1.490086 2.493970 3.983689 10 H 3.837975 3.293757 2.154720 3.395449 4.935154 11 H 3.465383 3.258654 2.118174 2.974428 4.493382 12 C 2.493987 1.489772 2.519667 2.889224 3.470578 13 H 3.396158 2.154645 3.295790 3.839046 4.313298 14 H 2.973320 2.118361 3.257965 3.463870 3.807342 15 C 2.982527 2.915663 2.171396 2.634841 3.766243 16 C 4.183580 3.767286 2.833416 3.784483 5.089536 17 C 2.634241 2.163662 2.923358 2.988314 3.265498 18 O 4.537588 3.706246 3.706563 4.537383 5.410330 19 O 5.172009 4.844454 3.383658 4.533300 6.114685 20 C 3.785053 2.828945 3.768015 4.185409 4.494891 21 H 2.648105 2.420648 3.635607 3.287034 2.900440 22 O 4.532732 3.376293 4.840942 5.171739 5.125914 23 H 3.271262 3.621189 2.422596 2.639325 3.883855 6 7 8 9 10 6 H 0.000000 7 H 2.512735 0.000000 8 H 4.312100 4.884129 0.000000 9 C 3.470356 2.205698 3.507139 0.000000 10 H 4.312056 2.489877 4.170293 1.123906 0.000000 11 H 3.808506 2.590310 4.214487 1.126208 1.800326 12 C 3.983999 3.507376 2.206228 1.522192 2.179991 13 H 4.936229 4.171369 2.490919 2.179749 2.291865 14 H 4.492127 4.213270 2.591659 2.170287 2.903037 15 C 3.265678 2.567213 3.663079 2.834221 2.890936 16 C 4.491489 2.961068 4.459438 2.953527 2.426634 17 C 3.773443 3.672756 2.555857 3.188971 3.402157 18 O 5.409075 4.105294 4.106778 3.345096 2.756502 19 O 5.121254 3.123872 5.606206 3.495918 2.721782 20 C 5.092756 4.460331 2.957304 3.485002 3.325243 21 H 3.902440 4.416785 2.500785 4.058436 4.425041 22 O 6.117321 5.603026 3.118507 4.341821 4.176458 23 H 2.891148 2.511576 4.400293 3.514501 3.662393 11 12 13 14 15 11 H 0.000000 12 C 2.170272 0.000000 13 H 2.901633 1.123916 0.000000 14 H 2.261115 1.126136 1.800442 0.000000 15 C 3.888141 3.188639 3.403011 4.276063 0.000000 16 C 3.976678 3.492244 3.335232 4.579704 1.487870 17 C 4.276761 2.829860 2.886065 3.882822 1.411145 18 O 4.387643 3.346769 2.760589 4.390084 2.360240 19 O 4.325217 4.356936 4.194595 5.362364 2.503082 20 C 4.571601 2.945799 2.417309 3.968684 2.330296 21 H 5.080455 3.513927 3.658472 4.436141 2.234804 22 O 5.344512 3.479292 2.700381 4.306624 3.539130 23 H 4.438024 4.053129 4.422874 5.073849 1.092412 16 17 18 19 20 16 C 0.000000 17 C 2.330861 0.000000 18 O 1.409826 2.360866 0.000000 19 O 1.220530 3.539614 2.233951 0.000000 20 C 2.279632 1.488511 1.409455 3.406356 0.000000 21 H 3.344294 1.092731 3.341330 4.529656 2.247441 22 O 3.406658 2.503332 2.233872 4.436924 1.220569 23 H 2.247415 2.234798 3.342965 2.928975 3.346173 21 22 23 21 H 0.000000 22 O 2.929836 0.000000 23 H 2.693304 4.532605 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 -2.307982 -0.691030 -0.671708 2 6 0 -1.372972 -1.353778 0.123120 3 6 0 -1.371649 1.357004 0.141404 4 6 0 -2.306911 0.706351 -0.662165 5 1 0 -2.914139 -1.243332 -1.404160 6 1 0 -2.910764 1.270662 -1.387404 7 1 0 -1.214929 2.444043 0.048269 8 1 0 -1.219467 -2.439966 0.014365 9 6 0 -0.971279 0.753156 1.443489 10 1 0 0.038969 1.134672 1.754953 11 1 0 -1.700089 1.118759 2.220352 12 6 0 -0.973582 -0.769003 1.433826 13 1 0 0.035126 -1.157154 1.742099 14 1 0 -1.704832 -1.142297 2.204610 15 6 0 0.292471 0.707413 -1.092975 16 6 0 1.428288 1.139699 -0.234600 17 6 0 0.291744 -0.703728 -1.096549 18 8 0 2.074056 -0.001520 0.283289 19 8 0 1.900419 2.217297 0.090314 20 6 0 1.424973 -1.139930 -0.235629 21 1 0 -0.059947 -1.342441 -1.910441 22 8 0 1.890268 -2.219615 0.092348 23 1 0 -0.066466 1.350833 -1.899535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206118 0.8786860 0.6739814 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 470.4151314568 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008255 0.000655 -0.005960 Ang= 1.17 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) = -0.504016093092E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.001031413 0.001380340 -0.000329400 2 6 0.000555318 -0.000066715 -0.000186449 3 6 0.001087624 0.000157817 0.000172123 4 6 0.000043578 -0.001589988 -0.000503675 5 1 -0.000126758 0.000144977 0.000094244 6 1 -0.000056537 -0.000369234 0.000109160 7 1 0.000141971 0.000004083 -0.000288066 8 1 0.000132764 0.000050196 -0.000020497 9 6 -0.000051019 0.000062030 -0.000017886 10 1 0.000044220 -0.000000535 -0.000171406 11 1 0.000020151 -0.000006033 -0.000006099 12 6 -0.000010205 0.000221538 0.000073056 13 1 0.000038524 -0.000014764 -0.000036912 14 1 0.000004039 -0.000005203 0.000001741 15 6 -0.000392713 0.000069374 0.000546920 16 6 0.000071610 -0.000083311 -0.000093647 17 6 -0.000251539 0.000054821 0.000577468 18 8 -0.000003885 0.000026071 -0.000220683 19 8 -0.000114292 -0.000082455 0.000415340 20 6 0.000078492 -0.000035242 -0.000129515 21 1 -0.000057415 0.000028163 -0.000010161 22 8 -0.000112483 0.000023603 0.000236541 23 1 -0.000010031 0.000030469 -0.000212196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589988 RMS 0.000363713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459805 RMS 0.000191625 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 8 11 21 23 24 25 26 27 28 29 30 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 --- -0.09232 0.00191 0.00453 0.00738 0.00854 Eigenvalues --- 0.01215 0.01436 0.01677 0.01905 0.02144 Eigenvalues --- 0.02423 0.02858 0.03276 0.03427 0.03547 Eigenvalues --- 0.03661 0.03714 0.03735 0.03885 0.04102 Eigenvalues --- 0.04148 0.04189 0.04555 0.04886 0.06209 Eigenvalues --- 0.06685 0.07041 0.07367 0.08203 0.08923 Eigenvalues --- 0.09593 0.10010 0.10230 0.11967 0.12816 Eigenvalues --- 0.13821 0.14816 0.16040 0.16805 0.27040 Eigenvalues --- 0.28965 0.30846 0.31903 0.32033 0.32151 Eigenvalues --- 0.32256 0.32440 0.33037 0.34026 0.34744 Eigenvalues --- 0.35223 0.37309 0.38059 0.38956 0.39459 Eigenvalues --- 0.40807 0.41244 0.47338 0.49716 0.56798 Eigenvalues --- 0.74146 1.28780 1.29743 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 0.59540 0.50773 0.19248 -0.18481 -0.17333 D75 R18 A33 D70 D74 1 0.14151 -0.14096 -0.12006 -0.11884 0.11457 RFO step: Lambda0=1.554582575D-05 Lambda=-5.18751327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562870 RMS(Int)= 0.00002914 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63563 0.00066 0.00000 -0.00074 -0.00074 2.63489 R2 2.64073 -0.00146 0.00000 -0.00125 -0.00125 2.63948 R3 2.07780 -0.00007 0.00000 -0.00006 -0.00006 2.07774 R4 2.08316 0.00001 0.00000 -0.00020 -0.00020 2.08295 R5 2.81526 0.00007 0.00000 0.00012 0.00012 2.81538 R6 4.08873 -0.00053 0.00000 0.01346 0.01346 4.10219 R7 2.63465 0.00090 0.00000 0.00034 0.00034 2.63499 R8 2.08289 0.00001 0.00000 0.00006 0.00006 2.08295 R9 2.81585 -0.00022 0.00000 -0.00069 -0.00069 2.81516 R10 4.10334 -0.00086 0.00000 -0.00244 -0.00244 4.10091 R11 2.07789 -0.00006 0.00000 -0.00015 -0.00015 2.07773 R12 2.12388 0.00006 0.00000 0.00020 0.00020 2.12407 R13 2.12822 -0.00001 0.00000 -0.00007 -0.00007 2.12815 R14 2.87653 -0.00023 0.00000 -0.00019 -0.00019 2.87634 R15 2.12389 0.00004 0.00000 0.00022 0.00022 2.12411 R16 2.12809 0.00000 0.00000 0.00004 0.00004 2.12813 R17 2.81167 -0.00008 0.00000 0.00064 0.00064 2.81230 R18 2.66668 -0.00026 0.00000 -0.00196 -0.00196 2.66472 R19 2.06436 0.00013 0.00000 0.00030 0.00030 2.06466 R20 2.66418 -0.00003 0.00000 -0.00037 -0.00037 2.66381 R21 2.30647 -0.00006 0.00000 0.00000 0.00000 2.30647 R22 2.81288 -0.00003 0.00000 -0.00065 -0.00064 2.81223 R23 2.06496 0.00000 0.00000 -0.00031 -0.00031 2.06465 R24 2.66348 -0.00001 0.00000 0.00036 0.00036 2.66384 R25 2.30654 -0.00008 0.00000 -0.00007 -0.00007 2.30647 A1 2.06096 0.00005 0.00000 0.00065 0.00065 2.06161 A2 2.10659 0.00017 0.00000 0.00099 0.00099 2.10758 A3 2.10281 -0.00021 0.00000 -0.00139 -0.00139 2.10142 A4 2.10058 0.00006 0.00000 0.00228 0.00226 2.10284 A5 2.08816 0.00004 0.00000 0.00105 0.00104 2.08920 A6 1.62261 0.00002 0.00000 -0.00429 -0.00428 1.61832 A7 2.02221 -0.00007 0.00000 -0.00014 -0.00015 2.02206 A8 1.70447 0.00005 0.00000 -0.00152 -0.00152 1.70296 A9 1.74341 -0.00015 0.00000 -0.00201 -0.00201 1.74140 A10 2.10243 0.00002 0.00000 0.00015 0.00014 2.10257 A11 2.08837 0.00008 0.00000 0.00076 0.00075 2.08912 A12 1.61766 0.00005 0.00000 0.00086 0.00086 1.61852 A13 2.02116 -0.00005 0.00000 0.00106 0.00105 2.02222 A14 1.70927 -0.00015 0.00000 -0.00669 -0.00669 1.70258 A15 1.74122 -0.00002 0.00000 0.00084 0.00084 1.74206 A16 2.06136 0.00000 0.00000 0.00012 0.00012 2.06148 A17 2.10398 -0.00037 0.00000 -0.00263 -0.00263 2.10134 A18 2.10487 0.00037 0.00000 0.00290 0.00290 2.10777 A19 1.92423 -0.00005 0.00000 -0.00001 -0.00001 1.92421 A20 1.87270 0.00005 0.00000 0.00026 0.00026 1.87296 A21 1.98153 -0.00005 0.00000 -0.00033 -0.00033 1.98120 A22 1.85494 0.00003 0.00000 0.00016 0.00016 1.85509 A23 1.92044 0.00005 0.00000 -0.00016 -0.00016 1.92028 A24 1.90501 -0.00002 0.00000 0.00013 0.00013 1.90514 A25 1.98069 -0.00007 0.00000 0.00063 0.00063 1.98131 A26 1.92449 -0.00002 0.00000 -0.00046 -0.00046 1.92403 A27 1.87338 0.00004 0.00000 -0.00034 -0.00034 1.87304 A28 1.92011 0.00004 0.00000 0.00017 0.00017 1.92027 A29 1.90510 0.00002 0.00000 0.00007 0.00007 1.90517 A30 1.85518 -0.00001 0.00000 -0.00012 -0.00012 1.85506 A31 1.74179 -0.00025 0.00000 -0.00354 -0.00354 1.73826 A32 1.87570 -0.00001 0.00000 -0.00047 -0.00047 1.87523 A33 1.56250 0.00012 0.00000 0.00193 0.00193 1.56443 A34 1.86753 0.00004 0.00000 -0.00028 -0.00029 1.86724 A35 2.10094 0.00007 0.00000 0.00047 0.00047 2.10141 A36 2.19808 -0.00005 0.00000 0.00066 0.00066 2.19875 A37 1.90330 -0.00002 0.00000 0.00002 0.00000 1.90329 A38 2.35377 -0.00001 0.00000 -0.00021 -0.00022 2.35356 A39 2.02607 0.00003 0.00000 0.00026 0.00026 2.02633 A40 1.87487 0.00003 0.00000 0.00024 0.00023 1.87510 A41 1.74333 -0.00016 0.00000 -0.00525 -0.00524 1.73809 A42 1.56742 0.00005 0.00000 -0.00342 -0.00341 1.56401 A43 1.86626 0.00005 0.00000 0.00104 0.00103 1.86729 A44 2.19760 -0.00007 0.00000 0.00128 0.00127 2.19887 A45 2.09963 0.00005 0.00000 0.00201 0.00199 2.10162 A46 1.88349 -0.00002 0.00000 0.00004 0.00002 1.88351 A47 1.90377 -0.00005 0.00000 -0.00047 -0.00048 1.90328 A48 2.35302 0.00002 0.00000 0.00057 0.00057 2.35360 A49 2.02637 0.00003 0.00000 -0.00007 -0.00007 2.02630 D1 -2.95411 0.00003 0.00000 0.00508 0.00508 -2.94902 D2 0.60298 -0.00004 0.00000 -0.00363 -0.00363 0.59935 D3 -1.19721 0.00012 0.00000 0.00107 0.00107 -1.19614 D4 0.01690 0.00005 0.00000 0.00656 0.00657 0.02347 D5 -2.70920 -0.00002 0.00000 -0.00214 -0.00215 -2.71134 D6 1.77379 0.00013 0.00000 0.00256 0.00256 1.77635 D7 -0.00026 -0.00001 0.00000 -0.00002 -0.00002 -0.00028 D8 2.96993 0.00009 0.00000 0.00285 0.00284 2.97278 D9 -2.97165 -0.00006 0.00000 -0.00175 -0.00174 -2.97339 D10 -0.00145 0.00004 0.00000 0.00112 0.00112 -0.00033 D11 -0.57801 0.00004 0.00000 0.00518 0.00518 -0.57283 D12 -2.74103 0.00006 0.00000 0.00485 0.00485 -2.73618 D13 1.52845 0.00005 0.00000 0.00542 0.00542 1.53387 D14 2.96106 -0.00005 0.00000 -0.00369 -0.00369 2.95737 D15 0.79804 -0.00004 0.00000 -0.00402 -0.00402 0.79402 D16 -1.21567 -0.00004 0.00000 -0.00345 -0.00344 -1.21912 D17 1.15317 -0.00001 0.00000 -0.00082 -0.00082 1.15235 D18 -1.00985 0.00001 0.00000 -0.00114 -0.00115 -1.01099 D19 -3.02356 0.00000 0.00000 -0.00057 -0.00057 -3.02413 D20 1.03201 -0.00006 0.00000 0.00430 0.00430 1.03631 D21 2.97587 -0.00006 0.00000 0.00338 0.00338 2.97925 D22 -1.19953 -0.00002 0.00000 0.00422 0.00422 -1.19531 D23 -3.13639 0.00001 0.00000 0.00559 0.00560 -3.13080 D24 -1.19253 0.00001 0.00000 0.00468 0.00467 -1.18786 D25 0.91525 0.00005 0.00000 0.00551 0.00552 0.92077 D26 -1.07603 -0.00009 0.00000 0.00455 0.00455 -1.07148 D27 0.86784 -0.00009 0.00000 0.00363 0.00362 0.87146 D28 2.97562 -0.00004 0.00000 0.00447 0.00447 2.98009 D29 2.95342 -0.00011 0.00000 -0.00410 -0.00410 2.94932 D30 -0.01668 -0.00013 0.00000 -0.00641 -0.00641 -0.02309 D31 -0.60113 0.00001 0.00000 0.00157 0.00157 -0.59956 D32 2.71195 -0.00001 0.00000 -0.00074 -0.00074 2.71121 D33 1.19361 0.00003 0.00000 0.00319 0.00319 1.19680 D34 -1.77650 0.00001 0.00000 0.00088 0.00088 -1.77561 D35 2.73824 -0.00007 0.00000 -0.00038 -0.00039 2.73785 D36 -1.53204 -0.00003 0.00000 -0.00006 -0.00006 -1.53210 D37 0.57435 -0.00005 0.00000 0.00008 0.00008 0.57443 D38 -0.79774 0.00005 0.00000 0.00482 0.00483 -0.79292 D39 1.21516 0.00009 0.00000 0.00515 0.00515 1.22031 D40 -2.96163 0.00008 0.00000 0.00529 0.00529 -2.95634 D41 1.01417 -0.00015 0.00000 -0.00210 -0.00210 1.01206 D42 3.02707 -0.00011 0.00000 -0.00178 -0.00178 3.02529 D43 -1.14972 -0.00013 0.00000 -0.00164 -0.00164 -1.15136 D44 -2.98462 0.00009 0.00000 0.00561 0.00561 -2.97900 D45 -1.03974 0.00003 0.00000 0.00372 0.00373 -1.03602 D46 1.19058 0.00002 0.00000 0.00508 0.00509 1.19567 D47 1.18216 0.00009 0.00000 0.00623 0.00623 1.18839 D48 3.12704 0.00002 0.00000 0.00434 0.00434 3.13138 D49 -0.92582 0.00002 0.00000 0.00570 0.00570 -0.92012 D50 -0.87786 0.00018 0.00000 0.00671 0.00672 -0.87115 D51 1.06701 0.00012 0.00000 0.00483 0.00483 1.07184 D52 -2.98585 0.00011 0.00000 0.00619 0.00619 -2.97966 D53 0.00217 0.00000 0.00000 -0.00324 -0.00323 -0.00106 D54 2.16758 -0.00005 0.00000 -0.00325 -0.00325 2.16433 D55 -2.08629 -0.00002 0.00000 -0.00326 -0.00326 -2.08956 D56 -2.16376 0.00007 0.00000 -0.00285 -0.00285 -2.16661 D57 0.00164 0.00003 0.00000 -0.00287 -0.00287 -0.00123 D58 2.03095 0.00006 0.00000 -0.00288 -0.00288 2.02807 D59 2.09027 0.00002 0.00000 -0.00303 -0.00302 2.08724 D60 -2.02751 -0.00003 0.00000 -0.00304 -0.00304 -2.03055 D61 0.00180 0.00000 0.00000 -0.00305 -0.00305 -0.00125 D62 1.93161 0.00001 0.00000 0.00770 0.00770 1.93931 D63 -1.22152 0.00015 0.00000 0.01631 0.01630 -1.20521 D64 -0.01967 0.00012 0.00000 0.00970 0.00970 -0.00996 D65 3.11039 0.00025 0.00000 0.01831 0.01831 3.12870 D66 -2.68919 0.00002 0.00000 0.00794 0.00794 -2.68125 D67 0.44086 0.00015 0.00000 0.01655 0.01655 0.45741 D68 0.00442 0.00004 0.00000 -0.00465 -0.00464 -0.00022 D69 -1.85392 0.00019 0.00000 0.00073 0.00073 -1.85318 D70 1.80001 0.00011 0.00000 -0.00837 -0.00837 1.79164 D71 1.86190 -0.00023 0.00000 -0.00894 -0.00894 1.85297 D72 0.00356 -0.00009 0.00000 -0.00356 -0.00356 0.00000 D73 -2.62570 -0.00016 0.00000 -0.01266 -0.01266 -2.63836 D74 -1.78554 -0.00008 0.00000 -0.00715 -0.00714 -1.79268 D75 2.63930 0.00006 0.00000 -0.00177 -0.00176 2.63754 D76 0.01004 -0.00001 0.00000 -0.01087 -0.01087 -0.00083 D77 0.02819 -0.00010 0.00000 -0.01200 -0.01200 0.01619 D78 -3.10430 -0.00020 0.00000 -0.01879 -0.01879 -3.12309 D79 -1.93694 0.00004 0.00000 -0.00218 -0.00218 -1.93912 D80 1.21268 -0.00010 0.00000 -0.00742 -0.00742 1.20527 D81 0.01365 0.00003 0.00000 -0.00369 -0.00369 0.00996 D82 -3.11991 -0.00011 0.00000 -0.00892 -0.00893 -3.12884 D83 2.67742 0.00006 0.00000 0.00456 0.00457 2.68200 D84 -0.45613 -0.00008 0.00000 -0.00067 -0.00066 -0.45680 D85 -0.02596 0.00004 0.00000 0.00977 0.00977 -0.01619 D86 3.10928 0.00015 0.00000 0.01391 0.01391 3.12319 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.050645 0.001800 NO RMS Displacement 0.005628 0.001200 NO Predicted change in Energy=-1.825929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435846 0.591034 -0.226775 2 6 0 -2.095964 0.389979 0.102522 3 6 0 -3.045318 2.929353 0.105639 4 6 0 -3.924980 1.899339 -0.225359 5 1 0 -4.044734 -0.230207 -0.631375 6 1 0 -4.923460 2.120435 -0.629131 7 1 0 -3.331678 3.981756 -0.053758 8 1 0 -1.621618 -0.591740 -0.059292 9 6 0 -1.978914 2.692261 1.118474 10 1 0 -1.134523 3.419521 0.971862 11 1 0 -2.420109 2.920096 2.129264 12 6 0 -1.445328 1.266762 1.116197 13 1 0 -0.331239 1.273067 0.967147 14 1 0 -1.626218 0.802816 2.126278 15 6 0 -1.891706 2.668996 -1.713909 16 6 0 -0.741541 3.562609 -1.408402 17 6 0 -1.397937 1.348166 -1.715976 18 8 0 0.413743 2.777318 -1.219480 19 8 0 -0.595114 4.769057 -1.295524 20 6 0 0.056655 1.427273 -1.411751 21 1 0 -1.796488 0.514714 -2.299259 22 8 0 0.958670 0.612410 -1.301921 23 1 0 -2.739424 3.038259 -2.295914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394325 0.000000 3 C 2.393898 2.711034 0.000000 4 C 1.396753 2.393946 1.394379 0.000000 5 H 1.099492 2.172772 3.394826 2.171211 0.000000 6 H 2.171164 3.394780 2.172936 1.099489 2.509518 7 H 3.396731 3.801615 1.102252 2.172076 4.310768 8 H 2.172194 1.102252 3.801608 3.396842 2.515845 9 C 2.889204 2.519199 1.489720 2.494351 3.983767 10 H 3.838379 3.295185 2.154471 3.395724 4.935606 11 H 3.465136 3.257951 2.118025 2.975034 4.492765 12 C 2.494463 1.489837 2.519009 2.889395 3.471576 13 H 3.395468 2.154455 3.294194 3.837873 4.313369 14 H 2.975981 2.118180 3.258680 3.466536 3.810644 15 C 2.985609 2.921483 2.170106 2.634835 3.769985 16 C 4.181600 3.766024 2.828555 3.781580 5.089234 17 C 2.635155 2.170784 2.921010 2.985244 3.266979 18 O 4.537029 3.707520 3.707311 4.536920 5.410091 19 O 5.164093 4.835639 3.369164 4.524217 6.110123 20 C 3.781670 2.828917 3.765760 4.181362 4.491950 21 H 2.643579 2.423592 3.629544 3.278525 2.896783 22 O 4.524176 3.369381 4.835429 5.163837 5.117977 23 H 3.279520 3.630417 2.423404 2.643839 3.893250 6 7 8 9 10 6 H 0.000000 7 H 2.515818 0.000000 8 H 4.310774 4.882745 0.000000 9 C 3.471521 2.206103 3.507059 0.000000 10 H 4.313566 2.489075 4.170222 1.124010 0.000000 11 H 3.809851 2.593002 4.214304 1.126170 1.800483 12 C 3.984009 3.506893 2.206102 1.522093 2.179862 13 H 4.935041 4.169158 2.489209 2.179874 2.291845 14 H 4.494464 4.215069 2.592591 2.170269 2.901997 15 C 3.266373 2.559875 3.666484 2.833821 2.889633 16 C 4.491723 2.952889 4.455698 2.945115 2.416726 17 C 3.769210 3.665804 2.560834 3.190334 3.403582 18 O 5.409782 4.103383 4.103569 3.346352 2.758900 19 O 5.117993 3.106543 5.596438 3.472084 2.693186 20 C 5.088665 4.455370 2.953330 3.485079 3.327095 21 H 3.891738 4.406752 2.504450 4.056586 4.424515 22 O 6.109520 5.596203 3.106765 4.337452 4.175094 23 H 2.896650 2.503641 4.407818 3.515129 3.660523 11 12 13 14 15 11 H 0.000000 12 C 2.170257 0.000000 13 H 2.902861 1.124033 0.000000 14 H 2.261227 1.126158 1.800470 0.000000 15 C 3.887447 3.189830 3.401726 4.277868 0.000000 16 C 3.968060 3.484225 3.324694 4.570895 1.488206 17 C 4.278045 2.833739 2.888362 3.887472 1.410108 18 O 4.389213 3.345640 2.756648 4.387960 2.360358 19 O 4.298655 4.336511 4.172680 5.338817 2.503288 20 C 4.571834 2.944866 2.415243 3.967324 2.330083 21 H 5.078049 3.514858 3.659435 4.438172 2.234419 22 O 5.339906 3.471984 2.692397 4.297726 3.538916 23 H 4.438257 4.056524 4.422989 5.078604 1.092570 16 17 18 19 20 16 C 0.000000 17 C 2.330067 0.000000 18 O 1.409629 2.360332 0.000000 19 O 1.220532 3.538897 2.233964 0.000000 20 C 2.279646 1.488169 1.409646 3.406732 0.000000 21 H 3.346072 1.092567 3.342218 4.533234 2.248237 22 O 3.406718 2.503273 2.233958 4.437566 1.220531 23 H 2.248145 2.234352 3.342044 2.931638 3.345904 21 22 23 21 H 0.000000 22 O 2.931744 0.000000 23 H 2.693959 4.533063 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 -2.306676 -0.698579 -0.663220 2 6 0 -1.370813 -1.355593 0.134674 3 6 0 -1.370584 1.355441 0.133949 4 6 0 -2.306496 0.698173 -0.663773 5 1 0 -2.915143 -1.255207 -1.390418 6 1 0 -2.914603 1.254311 -1.391642 7 1 0 -1.211922 2.441260 0.030107 8 1 0 -1.212160 -2.441485 0.031578 9 6 0 -0.966043 0.761406 1.438838 10 1 0 0.044450 1.146753 1.745122 11 1 0 -1.693535 1.130743 2.215114 12 6 0 -0.965390 -0.760687 1.439026 13 1 0 0.045832 -1.145091 1.744171 14 1 0 -1.691575 -1.130483 2.216289 15 6 0 0.292002 0.705035 -1.099801 16 6 0 1.425046 1.139784 -0.238429 17 6 0 0.292047 -0.705073 -1.099840 18 8 0 2.077200 -0.000043 0.273961 19 8 0 1.885898 2.218746 0.097958 20 6 0 1.425069 -1.139862 -0.238522 21 1 0 -0.066447 -1.347043 -1.907961 22 8 0 1.885905 -2.218821 0.097892 23 1 0 -0.065899 1.346916 -1.908258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200689 0.8808865 0.6754298 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 470.5621026777 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001647 -0.000638 -0.000628 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197823272E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.000000735 -0.000043458 -0.000006981 2 6 0.000039253 0.000058967 0.000059457 3 6 -0.000057325 0.000023275 -0.000022400 4 6 0.000002358 0.000007102 0.000011739 5 1 -0.000015637 0.000011360 -0.000006073 6 1 -0.000001077 -0.000005958 0.000007001 7 1 0.000014178 0.000011024 0.000009052 8 1 0.000001933 0.000011906 -0.000007472 9 6 0.000011005 -0.000030216 0.000010361 10 1 0.000000524 0.000003168 -0.000004190 11 1 0.000005030 0.000001948 0.000001017 12 6 -0.000015182 -0.000034083 -0.000034070 13 1 -0.000005807 -0.000002813 0.000019482 14 1 -0.000002546 0.000001197 -0.000002500 15 6 0.000031066 -0.000021450 -0.000031545 16 6 0.000009615 -0.000006088 0.000011946 17 6 0.000001044 0.000004192 -0.000007131 18 8 0.000000975 0.000004631 -0.000005461 19 8 0.000000952 0.000002245 0.000000446 20 6 -0.000011434 0.000007100 0.000003151 21 1 0.000000702 0.000002045 -0.000002998 22 8 0.000009316 -0.000005825 -0.000004797 23 1 -0.000018210 -0.000000270 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059457 RMS 0.000018576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046271 RMS 0.000007351 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 8 11 21 23 24 25 26 27 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08938 0.00187 0.00479 0.00753 0.00878 Eigenvalues --- 0.01213 0.01341 0.01640 0.01892 0.02095 Eigenvalues --- 0.02416 0.02832 0.03326 0.03473 0.03540 Eigenvalues --- 0.03653 0.03714 0.03790 0.03878 0.04073 Eigenvalues --- 0.04145 0.04189 0.04500 0.04865 0.06195 Eigenvalues --- 0.06690 0.07037 0.07367 0.08165 0.08920 Eigenvalues --- 0.09514 0.09845 0.10265 0.11835 0.12849 Eigenvalues --- 0.13820 0.14406 0.16020 0.16803 0.27036 Eigenvalues --- 0.28987 0.30850 0.31896 0.32030 0.32162 Eigenvalues --- 0.32256 0.32441 0.33046 0.34029 0.34821 Eigenvalues --- 0.35205 0.37321 0.38049 0.38965 0.39471 Eigenvalues --- 0.40823 0.41254 0.47343 0.49732 0.56775 Eigenvalues --- 0.74065 1.28780 1.29743 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58849 -0.51674 -0.19078 0.18403 0.17163 D75 R18 A33 D70 D32 1 -0.14138 0.14064 0.12279 0.12086 -0.11642 RFO step: Lambda0=5.335051095D-09 Lambda=-1.39569623D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035509 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00002 0.00000 0.00010 0.00010 2.63499 R2 2.63948 0.00001 0.00000 0.00001 0.00001 2.63949 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R5 2.81538 -0.00005 0.00000 -0.00016 -0.00016 2.81523 R6 4.10219 0.00002 0.00000 -0.00065 -0.00065 4.10153 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.08295 0.00001 0.00000 -0.00001 -0.00001 2.08295 R9 2.81516 0.00002 0.00000 0.00008 0.00008 2.81525 R10 4.10091 0.00002 0.00000 0.00068 0.00068 4.10159 R11 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R12 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.87634 0.00000 0.00000 -0.00003 -0.00003 2.87631 R15 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R16 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R17 2.81230 0.00001 0.00000 -0.00002 -0.00002 2.81228 R18 2.66472 -0.00001 0.00000 -0.00001 -0.00001 2.66471 R19 2.06466 0.00001 0.00000 0.00001 0.00001 2.06467 R20 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R21 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R22 2.81223 0.00000 0.00000 0.00003 0.00003 2.81227 R23 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R24 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66383 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06161 -0.00001 0.00000 -0.00008 -0.00008 2.06153 A2 2.10758 0.00002 0.00000 0.00024 0.00024 2.10782 A3 2.10142 -0.00002 0.00000 -0.00016 -0.00016 2.10126 A4 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A5 2.08920 0.00001 0.00000 -0.00011 -0.00011 2.08908 A6 1.61832 0.00000 0.00000 0.00021 0.00021 1.61854 A7 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A8 1.70296 -0.00001 0.00000 -0.00032 -0.00032 1.70264 A9 1.74140 0.00001 0.00000 0.00039 0.00039 1.74179 A10 2.10257 0.00001 0.00000 0.00028 0.00028 2.10285 A11 2.08912 -0.00001 0.00000 -0.00010 -0.00010 2.08902 A12 1.61852 0.00000 0.00000 -0.00002 -0.00002 1.61849 A13 2.02222 0.00000 0.00000 -0.00013 -0.00013 2.02209 A14 1.70258 0.00000 0.00000 0.00003 0.00003 1.70262 A15 1.74206 -0.00001 0.00000 -0.00014 -0.00014 1.74192 A16 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A17 2.10134 0.00000 0.00000 -0.00006 -0.00006 2.10128 A18 2.10777 0.00000 0.00000 0.00004 0.00004 2.10781 A19 1.92421 0.00000 0.00000 -0.00006 -0.00006 1.92416 A20 1.87296 0.00000 0.00000 0.00001 0.00001 1.87297 A21 1.98120 0.00001 0.00000 0.00007 0.00007 1.98127 A22 1.85509 0.00000 0.00000 -0.00004 -0.00004 1.85505 A23 1.92028 0.00000 0.00000 0.00002 0.00002 1.92030 A24 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A25 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98125 A26 1.92403 0.00001 0.00000 0.00012 0.00012 1.92415 A27 1.87304 0.00000 0.00000 -0.00002 -0.00002 1.87302 A28 1.92027 0.00000 0.00000 0.00003 0.00003 1.92030 A29 1.90517 0.00000 0.00000 -0.00002 -0.00002 1.90515 A30 1.85506 0.00000 0.00000 -0.00005 -0.00005 1.85501 A31 1.73826 0.00000 0.00000 -0.00018 -0.00018 1.73807 A32 1.87523 0.00000 0.00000 -0.00008 -0.00008 1.87515 A33 1.56443 -0.00001 0.00000 -0.00019 -0.00019 1.56424 A34 1.86724 -0.00001 0.00000 0.00001 0.00001 1.86725 A35 2.10141 0.00000 0.00000 0.00016 0.00016 2.10157 A36 2.19875 0.00000 0.00000 0.00007 0.00007 2.19882 A37 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A38 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A39 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A40 1.87510 0.00000 0.00000 0.00007 0.00007 1.87517 A41 1.73809 0.00000 0.00000 0.00008 0.00008 1.73816 A42 1.56401 0.00000 0.00000 0.00015 0.00015 1.56416 A43 1.86729 0.00000 0.00000 -0.00001 -0.00001 1.86728 A44 2.19887 0.00000 0.00000 -0.00008 -0.00008 2.19879 A45 2.10162 0.00000 0.00000 -0.00006 -0.00006 2.10156 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90328 0.00000 0.00000 0.00000 0.00000 1.90329 A48 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A49 2.02630 0.00000 0.00000 0.00001 0.00001 2.02632 D1 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D2 0.59935 0.00001 0.00000 0.00030 0.00030 0.59965 D3 -1.19614 -0.00001 0.00000 -0.00027 -0.00027 -1.19640 D4 0.02347 0.00000 0.00000 -0.00001 -0.00001 0.02346 D5 -2.71134 0.00001 0.00000 0.00031 0.00031 -2.71103 D6 1.77635 -0.00001 0.00000 -0.00025 -0.00025 1.77610 D7 -0.00028 0.00001 0.00000 0.00026 0.00026 -0.00002 D8 2.97278 0.00001 0.00000 0.00035 0.00035 2.97313 D9 -2.97339 0.00000 0.00000 0.00021 0.00021 -2.97318 D10 -0.00033 0.00000 0.00000 0.00030 0.00030 -0.00003 D11 -0.57283 -0.00001 0.00000 -0.00086 -0.00086 -0.57369 D12 -2.73618 -0.00001 0.00000 -0.00095 -0.00095 -2.73712 D13 1.53387 -0.00001 0.00000 -0.00094 -0.00094 1.53293 D14 2.95737 0.00000 0.00000 -0.00054 -0.00054 2.95682 D15 0.79402 0.00000 0.00000 -0.00063 -0.00063 0.79339 D16 -1.21912 0.00000 0.00000 -0.00062 -0.00062 -1.21974 D17 1.15235 0.00000 0.00000 -0.00040 -0.00040 1.15195 D18 -1.01099 0.00000 0.00000 -0.00049 -0.00049 -1.01148 D19 -3.02413 0.00000 0.00000 -0.00048 -0.00048 -3.02461 D20 1.03631 0.00001 0.00000 -0.00023 -0.00023 1.03608 D21 2.97925 0.00001 0.00000 -0.00019 -0.00019 2.97906 D22 -1.19531 0.00001 0.00000 -0.00022 -0.00022 -1.19553 D23 -3.13080 0.00000 0.00000 -0.00027 -0.00027 -3.13106 D24 -1.18786 0.00000 0.00000 -0.00023 -0.00023 -1.18809 D25 0.92077 0.00000 0.00000 -0.00025 -0.00025 0.92051 D26 -1.07148 0.00000 0.00000 -0.00022 -0.00022 -1.07170 D27 0.87146 0.00000 0.00000 -0.00018 -0.00018 0.87128 D28 2.98009 0.00000 0.00000 -0.00021 -0.00021 2.97988 D29 2.94932 0.00000 0.00000 -0.00028 -0.00028 2.94904 D30 -0.02309 0.00000 0.00000 -0.00036 -0.00036 -0.02346 D31 -0.59956 0.00000 0.00000 -0.00016 -0.00016 -0.59972 D32 2.71121 0.00000 0.00000 -0.00024 -0.00024 2.71097 D33 1.19680 -0.00001 0.00000 -0.00035 -0.00035 1.19645 D34 -1.77561 -0.00001 0.00000 -0.00043 -0.00043 -1.77605 D35 2.73785 0.00000 0.00000 -0.00038 -0.00038 2.73747 D36 -1.53210 0.00000 0.00000 -0.00045 -0.00045 -1.53256 D37 0.57443 0.00000 0.00000 -0.00041 -0.00041 0.57402 D38 -0.79292 0.00000 0.00000 -0.00017 -0.00017 -0.79309 D39 1.22031 0.00000 0.00000 -0.00024 -0.00024 1.22007 D40 -2.95634 0.00000 0.00000 -0.00020 -0.00020 -2.95654 D41 1.01206 0.00000 0.00000 -0.00024 -0.00024 1.01182 D42 3.02529 0.00000 0.00000 -0.00031 -0.00031 3.02498 D43 -1.15136 0.00000 0.00000 -0.00027 -0.00027 -1.15163 D44 -2.97900 0.00001 0.00000 -0.00012 -0.00012 -2.97912 D45 -1.03602 0.00000 0.00000 -0.00020 -0.00020 -1.03622 D46 1.19567 0.00000 0.00000 -0.00022 -0.00022 1.19544 D47 1.18839 -0.00001 0.00000 -0.00040 -0.00040 1.18799 D48 3.13138 -0.00001 0.00000 -0.00049 -0.00049 3.13089 D49 -0.92012 -0.00001 0.00000 -0.00051 -0.00051 -0.92063 D50 -0.87115 -0.00001 0.00000 -0.00025 -0.00025 -0.87140 D51 1.07184 -0.00001 0.00000 -0.00033 -0.00033 1.07151 D52 -2.97966 -0.00001 0.00000 -0.00035 -0.00035 -2.98002 D53 -0.00106 0.00000 0.00000 0.00084 0.00084 -0.00022 D54 2.16433 0.00001 0.00000 0.00098 0.00098 2.16531 D55 -2.08956 0.00000 0.00000 0.00092 0.00092 -2.08864 D56 -2.16661 0.00000 0.00000 0.00085 0.00085 -2.16577 D57 -0.00123 0.00001 0.00000 0.00098 0.00098 -0.00024 D58 2.02807 0.00000 0.00000 0.00093 0.00093 2.02900 D59 2.08724 0.00000 0.00000 0.00089 0.00089 2.08813 D60 -2.03055 0.00001 0.00000 0.00102 0.00102 -2.02953 D61 -0.00125 0.00000 0.00000 0.00097 0.00097 -0.00029 D62 1.93931 0.00001 0.00000 -0.00003 -0.00003 1.93928 D63 -1.20521 0.00000 0.00000 0.00002 0.00002 -1.20520 D64 -0.00996 0.00000 0.00000 0.00013 0.00013 -0.00984 D65 3.12870 0.00000 0.00000 0.00018 0.00018 3.12888 D66 -2.68125 0.00000 0.00000 -0.00033 -0.00033 -2.68158 D67 0.45741 0.00000 0.00000 -0.00028 -0.00028 0.45713 D68 -0.00022 -0.00001 0.00000 0.00029 0.00029 0.00007 D69 -1.85318 -0.00001 0.00000 0.00018 0.00018 -1.85300 D70 1.79164 0.00000 0.00000 0.00051 0.00051 1.79215 D71 1.85297 0.00000 0.00000 0.00006 0.00006 1.85302 D72 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D73 -2.63836 0.00000 0.00000 0.00028 0.00028 -2.63808 D74 -1.79268 0.00000 0.00000 0.00057 0.00057 -1.79211 D75 2.63754 0.00000 0.00000 0.00047 0.00047 2.63800 D76 -0.00083 0.00000 0.00000 0.00080 0.00080 -0.00003 D77 0.01619 0.00000 0.00000 -0.00015 -0.00015 0.01604 D78 -3.12309 0.00000 0.00000 -0.00019 -0.00019 -3.12328 D79 -1.93912 0.00000 0.00000 -0.00014 -0.00014 -1.93927 D80 1.20527 0.00001 0.00000 -0.00007 -0.00007 1.20520 D81 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D82 -3.12884 0.00000 0.00000 0.00003 0.00003 -3.12880 D83 2.68200 0.00000 0.00000 -0.00036 -0.00036 2.68164 D84 -0.45680 0.00000 0.00000 -0.00028 -0.00028 -0.45708 D85 -0.01619 0.00000 0.00000 0.00012 0.00012 -0.01607 D86 3.12319 0.00000 0.00000 0.00006 0.00006 3.12326 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-6.711748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435836 0.591102 -0.226886 2 6 0 -2.095852 0.390132 0.102264 3 6 0 -3.045345 2.929428 0.105752 4 6 0 -3.925032 1.899390 -0.225104 5 1 0 -4.044866 -0.229961 -0.631623 6 1 0 -4.923696 2.120421 -0.628444 7 1 0 -3.331463 3.981909 -0.053532 8 1 0 -1.621437 -0.591506 -0.059807 9 6 0 -1.978728 2.692187 1.118393 10 1 0 -1.134189 3.419211 0.971407 11 1 0 -2.419578 2.920385 2.129249 12 6 0 -1.445526 1.266560 1.116322 13 1 0 -0.331346 1.272551 0.968034 14 1 0 -1.627186 0.802592 2.126264 15 6 0 -1.891703 2.668846 -1.714175 16 6 0 -0.741703 3.562658 -1.408681 17 6 0 -1.397780 1.348080 -1.715931 18 8 0 0.413700 2.777566 -1.219619 19 8 0 -0.595463 4.769136 -1.295855 20 6 0 0.056793 1.427442 -1.411590 21 1 0 -1.796070 0.514575 -2.299338 22 8 0 0.958899 0.612704 -1.301545 23 1 0 -2.739663 3.037867 -2.295993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393930 2.711009 0.000000 4 C 1.396758 2.393936 1.394379 0.000000 5 H 1.099488 2.172961 3.394776 2.171118 0.000000 6 H 2.171128 3.394781 2.172956 1.099485 2.509313 7 H 3.396840 3.801561 1.102248 2.172245 4.310799 8 H 2.172215 1.102248 3.801565 3.396827 2.516088 9 C 2.889204 2.519066 1.489764 2.494316 3.983772 10 H 3.838187 3.294772 2.154475 3.395629 4.935403 11 H 3.465503 3.258165 2.118067 2.975197 4.493178 12 C 2.494351 1.489753 2.519088 2.889264 3.471521 13 H 3.395595 2.154461 3.294626 3.838109 4.313546 14 H 2.975442 2.118099 3.258386 3.465832 3.810155 15 C 2.985532 2.921244 2.170467 2.635114 3.769764 16 C 4.181523 3.765846 2.828649 3.781653 5.089073 17 C 2.635136 2.170438 2.921243 2.985550 3.266956 18 O 4.537077 3.707434 3.707379 4.537053 5.410155 19 O 5.163951 4.835451 3.369117 4.524156 6.109874 20 C 3.781725 2.828718 3.765840 4.181556 4.492097 21 H 2.643813 2.423438 3.629967 3.279122 2.897015 22 O 4.524274 3.369232 4.835460 5.164017 5.118256 23 H 3.279104 3.629963 2.423547 2.643825 3.892607 6 7 8 9 10 6 H 0.000000 7 H 2.516121 0.000000 8 H 4.310779 4.882658 0.000000 9 C 3.471483 2.206056 3.506915 0.000000 10 H 4.313553 2.489004 4.169731 1.124017 0.000000 11 H 3.809910 2.592855 4.214543 1.126167 1.800458 12 C 3.983837 3.506912 2.206045 1.522078 2.179870 13 H 4.935312 4.169523 2.489076 2.179872 2.291880 14 H 4.493558 4.214751 2.592768 2.170243 2.902315 15 C 3.266890 2.560231 3.666043 2.834001 2.889502 16 C 4.491979 2.952805 4.455386 2.945175 2.416493 17 C 3.769778 3.666028 2.560227 3.190223 3.403064 18 O 5.410095 4.103224 4.103364 3.346237 2.758308 19 O 5.118079 3.106251 5.596152 3.472137 2.693140 20 C 5.089087 4.455323 2.952951 3.484787 3.326298 21 H 3.892644 4.407208 2.503879 4.056630 4.424112 22 O 6.109927 5.596096 3.106472 4.337051 4.174184 23 H 2.896968 2.504012 4.407188 3.515189 3.660447 11 12 13 14 15 11 H 0.000000 12 C 2.170238 0.000000 13 H 2.902497 1.124021 0.000000 14 H 2.261181 1.126165 1.800433 0.000000 15 C 3.887651 3.190172 3.402734 4.278066 0.000000 16 C 3.967962 3.484691 3.325922 4.571420 1.488195 17 C 4.278039 2.833829 2.889058 3.887498 1.410102 18 O 4.388938 3.346115 2.757896 4.388698 2.360357 19 O 4.298444 4.336963 4.173854 5.339366 2.503287 20 C 4.571524 2.945028 2.416041 3.967699 2.330081 21 H 5.078294 3.514983 3.660009 4.438179 2.234378 22 O 5.339461 3.472013 2.692790 4.298112 3.538915 23 H 4.438358 4.056626 4.423823 5.078427 1.092578 16 17 18 19 20 16 C 0.000000 17 C 2.330063 0.000000 18 O 1.409634 2.360342 0.000000 19 O 1.220535 3.538899 2.233959 0.000000 20 C 2.279638 1.488188 1.409635 3.406722 0.000000 21 H 3.346007 1.092579 3.342156 4.533180 2.248226 22 O 3.406722 2.503284 2.233962 4.437568 1.220535 23 H 2.248238 2.234391 3.342161 2.931751 3.346013 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 H 2.693953 4.533179 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 -2.306612 -0.698391 -0.663510 2 6 0 -1.370615 -1.355533 0.134211 3 6 0 -1.370630 1.355476 0.134279 4 6 0 -2.306615 0.698367 -0.663489 5 1 0 -2.915072 -1.254650 -1.390990 6 1 0 -2.915044 1.254663 -1.390962 7 1 0 -1.211760 2.441301 0.030861 8 1 0 -1.211789 -2.441357 0.030717 9 6 0 -0.965933 0.760966 1.438954 10 1 0 0.044764 1.145961 1.745032 11 1 0 -1.693064 1.130388 2.215523 12 6 0 -0.965765 -0.761111 1.438865 13 1 0 0.045095 -1.145919 1.744654 14 1 0 -1.692588 -1.130793 2.215597 15 6 0 0.292101 0.705052 -1.099902 16 6 0 1.425051 1.139856 -0.238453 17 6 0 0.292137 -0.705050 -1.099860 18 8 0 2.077269 0.000062 0.273944 19 8 0 1.885786 2.218838 0.098041 20 6 0 1.425135 -1.139782 -0.238451 21 1 0 -0.066084 -1.346998 -1.908136 22 8 0 1.885964 -2.218730 0.098021 23 1 0 -0.066121 1.346955 -1.908210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200698 0.8808654 0.6754211 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 470.5600772667 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\exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000016 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198481262E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000011762 -0.000011489 0.000004093 2 6 -0.000017473 -0.000007263 0.000002985 3 6 -0.000013906 -0.000011418 0.000005721 4 6 0.000004865 0.000021649 0.000001063 5 1 0.000003066 -0.000001086 -0.000001606 6 1 -0.000000266 0.000001312 -0.000002230 7 1 -0.000000557 -0.000001865 -0.000001679 8 1 0.000000847 0.000000041 -0.000001042 9 6 0.000002331 0.000004200 -0.000004680 10 1 0.000000471 0.000000373 -0.000002060 11 1 0.000001323 0.000001137 0.000000707 12 6 0.000005076 0.000003577 0.000001828 13 1 0.000000158 -0.000000390 0.000002439 14 1 -0.000002129 -0.000000386 -0.000000138 15 6 0.000012918 -0.000003986 0.000002624 16 6 -0.000001728 0.000000781 0.000001856 17 6 -0.000005492 0.000003176 -0.000012868 18 8 -0.000001258 -0.000000565 0.000001300 19 8 0.000000401 -0.000000882 -0.000001849 20 6 -0.000001041 0.000003487 0.000002492 21 1 0.000000178 0.000000756 -0.000000169 22 8 0.000000987 0.000000199 -0.000002653 23 1 -0.000000534 -0.000001356 0.000003866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021649 RMS 0.000005509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012944 RMS 0.000002267 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 8 11 21 23 24 25 26 27 28 29 30 32 33 34 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 --- -0.08841 0.00116 0.00462 0.00805 0.00873 Eigenvalues --- 0.01208 0.01348 0.01633 0.01869 0.02089 Eigenvalues --- 0.02401 0.02827 0.03321 0.03476 0.03534 Eigenvalues --- 0.03649 0.03717 0.03792 0.03876 0.04067 Eigenvalues --- 0.04145 0.04187 0.04479 0.04854 0.06199 Eigenvalues --- 0.06703 0.07036 0.07369 0.08157 0.08912 Eigenvalues --- 0.09470 0.09825 0.10278 0.11722 0.12844 Eigenvalues --- 0.13816 0.14214 0.16021 0.16801 0.27014 Eigenvalues --- 0.29001 0.30857 0.31894 0.32030 0.32169 Eigenvalues --- 0.32257 0.32442 0.33052 0.34029 0.34918 Eigenvalues --- 0.35196 0.37327 0.38038 0.38975 0.39471 Eigenvalues --- 0.40836 0.41262 0.47351 0.49753 0.56770 Eigenvalues --- 0.74066 1.28780 1.29743 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R7 R1 1 -0.58472 -0.52303 -0.19021 0.18308 0.17051 D75 R18 A33 D32 D74 1 -0.14662 0.14124 0.12113 -0.11655 -0.11520 RFO step: Lambda0=2.558213592D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013001 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63498 R2 2.63949 0.00001 0.00000 0.00000 0.00000 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R5 2.81523 0.00001 0.00000 0.00004 0.00004 2.81526 R6 4.10153 0.00001 0.00000 -0.00012 -0.00012 4.10141 R7 2.63499 -0.00001 0.00000 -0.00001 -0.00001 2.63498 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81525 0.00000 0.00000 -0.00002 -0.00002 2.81523 R10 4.10159 0.00000 0.00000 -0.00006 -0.00006 4.10153 R11 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R15 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81228 0.00000 0.00000 -0.00002 -0.00002 2.81226 R18 2.66471 -0.00001 0.00000 0.00000 0.00000 2.66471 R19 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66383 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R24 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 A2 2.10782 0.00000 0.00000 -0.00005 -0.00005 2.10777 A3 2.10126 0.00000 0.00000 0.00005 0.00005 2.10131 A4 2.10281 0.00000 0.00000 0.00002 0.00002 2.10282 A5 2.08908 0.00000 0.00000 -0.00005 -0.00005 2.08903 A6 1.61854 0.00000 0.00000 0.00003 0.00003 1.61857 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A9 1.74179 0.00000 0.00000 0.00005 0.00005 1.74184 A10 2.10285 0.00000 0.00000 -0.00005 -0.00005 2.10280 A11 2.08902 0.00000 0.00000 0.00006 0.00006 2.08908 A12 1.61849 0.00000 0.00000 0.00001 0.00001 1.61851 A13 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A14 1.70262 0.00000 0.00000 -0.00001 -0.00001 1.70261 A15 1.74192 0.00000 0.00000 -0.00005 -0.00005 1.74186 A16 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10128 A18 2.10781 0.00000 0.00000 0.00000 0.00000 2.10781 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87299 A21 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A22 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A23 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92415 0.00000 0.00000 0.00001 0.00001 1.92415 A27 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87299 A28 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90515 0.00000 0.00000 0.00000 0.00000 1.90515 A30 1.85501 0.00000 0.00000 0.00003 0.00003 1.85504 A31 1.73807 0.00000 0.00000 0.00003 0.00003 1.73811 A32 1.87515 0.00000 0.00000 -0.00002 -0.00002 1.87512 A33 1.56424 0.00000 0.00000 0.00006 0.00006 1.56431 A34 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A35 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A36 2.19882 0.00000 0.00000 -0.00005 -0.00005 2.19877 A37 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A38 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A39 2.02631 0.00000 0.00000 0.00000 0.00000 2.02632 A40 1.87517 0.00000 0.00000 0.00003 0.00003 1.87520 A41 1.73816 0.00000 0.00000 0.00002 0.00002 1.73818 A42 1.56416 0.00000 0.00000 0.00004 0.00004 1.56419 A43 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A44 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A45 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 D1 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94906 D2 0.59965 0.00000 0.00000 0.00008 0.00008 0.59973 D3 -1.19640 0.00000 0.00000 0.00001 0.00001 -1.19639 D4 0.02346 0.00000 0.00000 -0.00005 -0.00005 0.02341 D5 -2.71103 0.00000 0.00000 0.00005 0.00005 -2.71099 D6 1.77610 0.00000 0.00000 -0.00002 -0.00002 1.77607 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.97313 0.00000 0.00000 -0.00002 -0.00002 2.97311 D9 -2.97318 0.00000 0.00000 0.00007 0.00007 -2.97311 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -0.57369 0.00000 0.00000 -0.00027 -0.00027 -0.57396 D12 -2.73712 0.00000 0.00000 -0.00028 -0.00028 -2.73740 D13 1.53293 0.00000 0.00000 -0.00029 -0.00029 1.53264 D14 2.95682 0.00000 0.00000 -0.00018 -0.00018 2.95664 D15 0.79339 0.00000 0.00000 -0.00019 -0.00019 0.79320 D16 -1.21974 0.00000 0.00000 -0.00020 -0.00020 -1.21995 D17 1.15195 0.00000 0.00000 -0.00021 -0.00021 1.15174 D18 -1.01148 0.00000 0.00000 -0.00022 -0.00022 -1.01170 D19 -3.02461 0.00000 0.00000 -0.00024 -0.00024 -3.02485 D20 1.03608 0.00000 0.00000 -0.00007 -0.00007 1.03601 D21 2.97906 0.00000 0.00000 -0.00008 -0.00008 2.97898 D22 -1.19553 0.00000 0.00000 -0.00008 -0.00008 -1.19560 D23 -3.13106 0.00000 0.00000 -0.00005 -0.00005 -3.13111 D24 -1.18809 0.00000 0.00000 -0.00006 -0.00006 -1.18814 D25 0.92051 0.00000 0.00000 -0.00005 -0.00005 0.92046 D26 -1.07170 0.00000 0.00000 -0.00003 -0.00003 -1.07173 D27 0.87128 0.00000 0.00000 -0.00004 -0.00004 0.87123 D28 2.97988 0.00000 0.00000 -0.00004 -0.00004 2.97984 D29 2.94904 0.00000 0.00000 -0.00003 -0.00003 2.94901 D30 -0.02346 0.00000 0.00000 0.00001 0.00001 -0.02344 D31 -0.59972 0.00000 0.00000 0.00002 0.00002 -0.59970 D32 2.71097 0.00000 0.00000 0.00007 0.00007 2.71104 D33 1.19645 0.00000 0.00000 -0.00002 -0.00002 1.19643 D34 -1.77605 0.00000 0.00000 0.00003 0.00003 -1.77602 D35 2.73747 0.00000 0.00000 -0.00022 -0.00022 2.73725 D36 -1.53256 0.00000 0.00000 -0.00023 -0.00023 -1.53279 D37 0.57402 0.00000 0.00000 -0.00022 -0.00022 0.57380 D38 -0.79309 0.00000 0.00000 -0.00018 -0.00018 -0.79327 D39 1.22007 0.00000 0.00000 -0.00019 -0.00019 1.21988 D40 -2.95654 0.00000 0.00000 -0.00018 -0.00018 -2.95672 D41 1.01182 0.00000 0.00000 -0.00022 -0.00022 1.01160 D42 3.02498 0.00000 0.00000 -0.00023 -0.00023 3.02475 D43 -1.15163 0.00000 0.00000 -0.00022 -0.00022 -1.15185 D44 -2.97912 0.00000 0.00000 -0.00010 -0.00010 -2.97922 D45 -1.03622 0.00000 0.00000 -0.00007 -0.00007 -1.03629 D46 1.19544 0.00000 0.00000 -0.00010 -0.00010 1.19534 D47 1.18799 0.00000 0.00000 -0.00005 -0.00005 1.18794 D48 3.13089 0.00000 0.00000 -0.00002 -0.00002 3.13088 D49 -0.92063 0.00000 0.00000 -0.00005 -0.00005 -0.92068 D50 -0.87140 0.00000 0.00000 -0.00004 -0.00004 -0.87144 D51 1.07151 0.00000 0.00000 -0.00001 -0.00001 1.07150 D52 -2.98002 0.00000 0.00000 -0.00004 -0.00004 -2.98006 D53 -0.00022 0.00000 0.00000 0.00032 0.00032 0.00011 D54 2.16531 0.00000 0.00000 0.00033 0.00033 2.16564 D55 -2.08864 0.00000 0.00000 0.00036 0.00036 -2.08827 D56 -2.16577 0.00000 0.00000 0.00033 0.00033 -2.16544 D57 -0.00024 0.00000 0.00000 0.00034 0.00034 0.00009 D58 2.02900 0.00000 0.00000 0.00037 0.00037 2.02937 D59 2.08813 0.00000 0.00000 0.00035 0.00035 2.08848 D60 -2.02953 0.00000 0.00000 0.00036 0.00036 -2.02917 D61 -0.00029 0.00000 0.00000 0.00039 0.00039 0.00010 D62 1.93928 0.00000 0.00000 -0.00012 -0.00012 1.93916 D63 -1.20520 0.00000 0.00000 -0.00016 -0.00016 -1.20536 D64 -0.00984 0.00000 0.00000 -0.00011 -0.00011 -0.00995 D65 3.12888 0.00000 0.00000 -0.00016 -0.00016 3.12872 D66 -2.68158 0.00000 0.00000 -0.00002 -0.00002 -2.68160 D67 0.45713 0.00000 0.00000 -0.00007 -0.00007 0.45706 D68 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 D69 -1.85300 0.00000 0.00000 0.00005 0.00005 -1.85294 D70 1.79215 0.00000 0.00000 0.00014 0.00014 1.79229 D71 1.85302 0.00000 0.00000 0.00012 0.00012 1.85314 D72 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D73 -2.63808 0.00000 0.00000 0.00018 0.00018 -2.63790 D74 -1.79211 0.00000 0.00000 0.00004 0.00004 -1.79207 D75 2.63800 0.00000 0.00000 0.00001 0.00001 2.63802 D76 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D77 0.01604 0.00000 0.00000 0.00008 0.00008 0.01612 D78 -3.12328 0.00000 0.00000 0.00012 0.00012 -3.12316 D79 -1.93927 0.00000 0.00000 -0.00007 -0.00007 -1.93934 D80 1.20520 0.00000 0.00000 -0.00005 -0.00005 1.20515 D81 0.00992 0.00000 0.00000 -0.00004 -0.00004 0.00987 D82 -3.12880 0.00000 0.00000 -0.00002 -0.00002 -3.12882 D83 2.68164 0.00000 0.00000 -0.00013 -0.00013 2.68151 D84 -0.45708 0.00000 0.00000 -0.00010 -0.00010 -0.45718 D85 -0.01607 0.00000 0.00000 -0.00003 -0.00003 -0.01610 D86 3.12326 0.00000 0.00000 -0.00005 -0.00005 3.12321 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.783760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0926 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.117 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.769 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3934 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4819 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6957 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7353 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8573 -DE/DX = 0.0 ! ! A8 A(8,2,17) 97.5541 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.7973 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4844 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6919 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7329 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.8573 -DE/DX = 0.0 ! ! A14 A(7,3,15) 97.5527 -DE/DX = 0.0 ! ! A15 A(9,3,15) 99.8045 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3945 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7685 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2462 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3131 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5183 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2866 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0252 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1563 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5174 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2456 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3164 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0251 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1568 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2843 -DE/DX = 0.0 ! ! A31 A(3,15,16) 99.5842 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.438 -DE/DX = 0.0 ! ! A33 A(3,15,23) 89.6246 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.9857 -DE/DX = 0.0 ! ! A35 A(16,15,23) 120.4109 -DE/DX = 0.0 ! ! A36 A(17,15,23) 125.9828 -DE/DX = 0.0 ! ! A37 A(15,16,18) 109.051 -DE/DX = 0.0 ! ! A38 A(15,16,19) 134.8496 -DE/DX = 0.0 ! ! A39 A(18,16,19) 116.0992 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.4395 -DE/DX = 0.0 ! ! A41 A(2,17,20) 99.5893 -DE/DX = 0.0 ! ! A42 A(2,17,21) 89.6197 -DE/DX = 0.0 ! ! A43 A(15,17,20) 106.9872 -DE/DX = 0.0 ! ! A44 A(15,17,21) 125.9814 -DE/DX = 0.0 ! ! A45 A(20,17,21) 120.4103 -DE/DX = 0.0 ! ! A46 A(16,18,20) 107.9171 -DE/DX = 0.0 ! ! A47 A(17,20,18) 109.0504 -DE/DX = 0.0 ! ! A48 A(17,20,22) 134.85 -DE/DX = 0.0 ! ! A49 A(18,20,22) 116.0994 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9677 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.3575 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -68.5489 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.3307 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 101.7629 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3477 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3508 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.87 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8256 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.8304 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.4134 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4578 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.8862 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 66.0021 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -57.9535 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.2975 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 59.3632 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) 170.6875 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -68.4986 -DE/DX = 0.0 ! ! D23 D(8,2,17,15) -179.3966 -DE/DX = 0.0 ! ! D24 D(8,2,17,20) -68.0723 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 52.7416 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -61.4039 -DE/DX = 0.0 ! ! D27 D(12,2,17,20) 49.9204 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 170.7344 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 168.9673 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.3439 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -34.3614 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 155.3273 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 68.5513 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) -101.76 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 156.8457 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -87.8091 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.8889 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.4404 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.9048 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.3972 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 57.9732 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 173.3184 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -65.9836 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -170.6911 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -59.371 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 68.4939 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) 68.0668 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) 179.3869 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) -52.7482 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) -49.9273 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 61.3928 -DE/DX = 0.0 ! ! D52 D(9,3,15,23) -170.7423 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0125 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 124.0629 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.6701 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -124.0893 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0139 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2531 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.6411 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2835 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0165 -DE/DX = 0.0 ! ! D62 D(3,15,16,18) 111.1123 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -69.0526 -DE/DX = 0.0 ! ! D64 D(17,15,16,18) -0.5635 -DE/DX = 0.0 ! ! D65 D(17,15,16,19) 179.2715 -DE/DX = 0.0 ! ! D66 D(23,15,16,18) -153.6433 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 26.1918 -DE/DX = 0.0 ! ! D68 D(3,15,17,2) 0.0042 -DE/DX = 0.0 ! ! D69 D(3,15,17,20) -106.169 -DE/DX = 0.0 ! ! D70 D(3,15,17,21) 102.6828 -DE/DX = 0.0 ! ! D71 D(16,15,17,2) 106.1704 -DE/DX = 0.0 ! ! D72 D(16,15,17,20) -0.0028 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) -151.151 -DE/DX = 0.0 ! ! D74 D(23,15,17,2) -102.6803 -DE/DX = 0.0 ! ! D75 D(23,15,17,20) 151.1465 -DE/DX = 0.0 ! ! D76 D(23,15,17,21) -0.0017 -DE/DX = 0.0 ! ! D77 D(15,16,18,20) 0.9189 -DE/DX = 0.0 ! ! D78 D(19,16,18,20) -178.9508 -DE/DX = 0.0 ! ! D79 D(2,17,20,18) -111.1118 -DE/DX = 0.0 ! ! D80 D(2,17,20,22) 69.0527 -DE/DX = 0.0 ! ! D81 D(15,17,20,18) 0.5682 -DE/DX = 0.0 ! ! D82 D(15,17,20,22) -179.2673 -DE/DX = 0.0 ! ! D83 D(21,17,20,18) 153.6466 -DE/DX = 0.0 ! ! D84 D(21,17,20,22) -26.1888 -DE/DX = 0.0 ! ! D85 D(16,18,20,17) -0.9206 -DE/DX = 0.0 ! ! D86 D(16,18,20,22) 178.9495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435836 0.591102 -0.226886 2 6 0 -2.095852 0.390132 0.102264 3 6 0 -3.045345 2.929428 0.105752 4 6 0 -3.925032 1.899390 -0.225104 5 1 0 -4.044866 -0.229961 -0.631623 6 1 0 -4.923696 2.120421 -0.628444 7 1 0 -3.331463 3.981909 -0.053532 8 1 0 -1.621437 -0.591506 -0.059807 9 6 0 -1.978728 2.692187 1.118393 10 1 0 -1.134189 3.419211 0.971407 11 1 0 -2.419578 2.920385 2.129249 12 6 0 -1.445526 1.266560 1.116322 13 1 0 -0.331346 1.272551 0.968034 14 1 0 -1.627186 0.802592 2.126264 15 6 0 -1.891703 2.668846 -1.714175 16 6 0 -0.741703 3.562658 -1.408681 17 6 0 -1.397780 1.348080 -1.715931 18 8 0 0.413700 2.777566 -1.219619 19 8 0 -0.595463 4.769136 -1.295855 20 6 0 0.056793 1.427442 -1.411590 21 1 0 -1.796070 0.514575 -2.299338 22 8 0 0.958899 0.612704 -1.301545 23 1 0 -2.739663 3.037867 -2.295993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393930 2.711009 0.000000 4 C 1.396758 2.393936 1.394379 0.000000 5 H 1.099488 2.172961 3.394776 2.171118 0.000000 6 H 2.171128 3.394781 2.172956 1.099485 2.509313 7 H 3.396840 3.801561 1.102248 2.172245 4.310799 8 H 2.172215 1.102248 3.801565 3.396827 2.516088 9 C 2.889204 2.519066 1.489764 2.494316 3.983772 10 H 3.838187 3.294772 2.154475 3.395629 4.935403 11 H 3.465503 3.258165 2.118067 2.975197 4.493178 12 C 2.494351 1.489753 2.519088 2.889264 3.471521 13 H 3.395595 2.154461 3.294626 3.838109 4.313546 14 H 2.975442 2.118099 3.258386 3.465832 3.810155 15 C 2.985532 2.921244 2.170467 2.635114 3.769764 16 C 4.181523 3.765846 2.828649 3.781653 5.089073 17 C 2.635136 2.170438 2.921243 2.985550 3.266956 18 O 4.537077 3.707434 3.707379 4.537053 5.410155 19 O 5.163951 4.835451 3.369117 4.524156 6.109874 20 C 3.781725 2.828718 3.765840 4.181556 4.492097 21 H 2.643813 2.423438 3.629967 3.279122 2.897015 22 O 4.524274 3.369232 4.835460 5.164017 5.118256 23 H 3.279104 3.629963 2.423547 2.643825 3.892607 6 7 8 9 10 6 H 0.000000 7 H 2.516121 0.000000 8 H 4.310779 4.882658 0.000000 9 C 3.471483 2.206056 3.506915 0.000000 10 H 4.313553 2.489004 4.169731 1.124017 0.000000 11 H 3.809910 2.592855 4.214543 1.126167 1.800458 12 C 3.983837 3.506912 2.206045 1.522078 2.179870 13 H 4.935312 4.169523 2.489076 2.179872 2.291880 14 H 4.493558 4.214751 2.592768 2.170243 2.902315 15 C 3.266890 2.560231 3.666043 2.834001 2.889502 16 C 4.491979 2.952805 4.455386 2.945175 2.416493 17 C 3.769778 3.666028 2.560227 3.190223 3.403064 18 O 5.410095 4.103224 4.103364 3.346237 2.758308 19 O 5.118079 3.106251 5.596152 3.472137 2.693140 20 C 5.089087 4.455323 2.952951 3.484787 3.326298 21 H 3.892644 4.407208 2.503879 4.056630 4.424112 22 O 6.109927 5.596096 3.106472 4.337051 4.174184 23 H 2.896968 2.504012 4.407188 3.515189 3.660447 11 12 13 14 15 11 H 0.000000 12 C 2.170238 0.000000 13 H 2.902497 1.124021 0.000000 14 H 2.261181 1.126165 1.800433 0.000000 15 C 3.887651 3.190172 3.402734 4.278066 0.000000 16 C 3.967962 3.484691 3.325922 4.571420 1.488195 17 C 4.278039 2.833829 2.889058 3.887498 1.410102 18 O 4.388938 3.346115 2.757896 4.388698 2.360357 19 O 4.298444 4.336963 4.173854 5.339366 2.503287 20 C 4.571524 2.945028 2.416041 3.967699 2.330081 21 H 5.078294 3.514983 3.660009 4.438179 2.234378 22 O 5.339461 3.472013 2.692790 4.298112 3.538915 23 H 4.438358 4.056626 4.423823 5.078427 1.092578 16 17 18 19 20 16 C 0.000000 17 C 2.330063 0.000000 18 O 1.409634 2.360342 0.000000 19 O 1.220535 3.538899 2.233959 0.000000 20 C 2.279638 1.488188 1.409635 3.406722 0.000000 21 H 3.346007 1.092579 3.342156 4.533180 2.248226 22 O 3.406722 2.503284 2.233962 4.437568 1.220535 23 H 2.248238 2.234391 3.342161 2.931751 3.346013 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 H 2.693953 4.533179 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 -2.306612 -0.698391 -0.663510 2 6 0 -1.370615 -1.355533 0.134211 3 6 0 -1.370630 1.355476 0.134279 4 6 0 -2.306615 0.698367 -0.663489 5 1 0 -2.915072 -1.254650 -1.390990 6 1 0 -2.915044 1.254663 -1.390962 7 1 0 -1.211760 2.441301 0.030861 8 1 0 -1.211789 -2.441357 0.030717 9 6 0 -0.965933 0.760966 1.438954 10 1 0 0.044764 1.145961 1.745032 11 1 0 -1.693064 1.130388 2.215523 12 6 0 -0.965765 -0.761111 1.438865 13 1 0 0.045095 -1.145919 1.744654 14 1 0 -1.692588 -1.130793 2.215597 15 6 0 0.292101 0.705052 -1.099902 16 6 0 1.425051 1.139856 -0.238453 17 6 0 0.292137 -0.705050 -1.099860 18 8 0 2.077269 0.000062 0.273944 19 8 0 1.885786 2.218838 0.098041 20 6 0 1.425135 -1.139782 -0.238451 21 1 0 -0.066084 -1.346998 -1.908136 22 8 0 1.885964 -2.218730 0.098021 23 1 0 -0.066121 1.346955 -1.908210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200698 0.8808654 0.6754211 ********************************************************************** 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148962 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859925 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 0.861882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151512 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 0.892508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897097 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205171 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677300 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205189 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264537 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 6.263259 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677294 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829376 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829371 Mulliken charges: 1 1 C -0.148970 2 C -0.080726 3 C -0.080735 4 C -0.148962 5 H 0.140076 6 H 0.140075 7 H 0.138118 8 H 0.138112 9 C -0.151515 10 H 0.107497 11 H 0.102900 12 C -0.151512 13 H 0.107492 14 H 0.102903 15 C -0.205171 16 C 0.322700 17 C -0.205189 18 O -0.264537 19 O -0.263259 20 C 0.322706 21 H 0.170624 22 O -0.263256 23 H 0.170629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008894 2 C 0.057386 3 C 0.057383 4 C -0.008887 9 C 0.058883 12 C 0.058883 15 C -0.034542 16 C 0.322700 17 C -0.034565 18 O -0.264537 19 O -0.263259 20 C 0.322706 22 O -0.263256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= -0.0001 Z= -1.7790 Tot= 5.5638 N-N= 4.705600772667D+02 E-N=-8.432716717447D+02 KE=-4.715046680923D+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,-3.4358357642,0.5911016366,-0.2268862447|C,-2.09585214 49,0.3901321714,0.1022643911|C,-3.0453451099,2.92942793,0.1057517339|C ,-3.9250319085,1.8993898204,-0.2251040475|H,-4.044866109,-0.2299613904 ,-0.6316225209|H,-4.9236961197,2.1204214105,-0.628443747|H,-3.33146304 31,3.9819088769,-0.0535315159|H,-1.6214368446,-0.5915059141,-0.0598074 269|C,-1.978727944,2.6921874324,1.1183931536|H,-1.1341891225,3.4192105 386,0.971406509|H,-2.4195780855,2.9203846485,2.1292486014|C,-1.4455259 506,1.2665603269,1.1163224317|H,-0.3313459867,1.2725510118,0.968033817 3|H,-1.6271858628,0.8025916713,2.1262636025|C,-1.8917025234,2.66884637 66,-1.7141754079|C,-0.7417033296,3.5626576211,-1.4086812972|C,-1.39778 007,1.3480796797,-1.7159310417|O,0.4136997832,2.7775662948,-1.21961921 08|O,-0.5954628616,4.7691362305,-1.2958554707|C,0.0567926236,1.4274416 546,-1.4115904064|H,-1.7960695242,0.5145750368,-2.2993384633|O,0.95889 92866,0.6127035175,-1.3015451123|H,-2.7396634886,3.0378669776,-2.29599 32474||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=8.211e-00 9|RMSF=5.509e-006|Dipole=-2.0380862,-0.7624709,0.2374997|PG=C01 [X(C10 H10O3)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 07:40:27 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\exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4358357642,0.5911016366,-0.2268862447 C,0,-2.0958521449,0.3901321714,0.1022643911 C,0,-3.0453451099,2.92942793,0.1057517339 C,0,-3.9250319085,1.8993898204,-0.2251040475 H,0,-4.044866109,-0.2299613904,-0.6316225209 H,0,-4.9236961197,2.1204214105,-0.628443747 H,0,-3.3314630431,3.9819088769,-0.0535315159 H,0,-1.6214368446,-0.5915059141,-0.0598074269 C,0,-1.978727944,2.6921874324,1.1183931536 H,0,-1.1341891225,3.4192105386,0.971406509 H,0,-2.4195780855,2.9203846485,2.1292486014 C,0,-1.4455259506,1.2665603269,1.1163224317 H,0,-0.3313459867,1.2725510118,0.9680338173 H,0,-1.6271858628,0.8025916713,2.1262636025 C,0,-1.8917025234,2.6688463766,-1.7141754079 C,0,-0.7417033296,3.5626576211,-1.4086812972 C,0,-1.39778007,1.3480796797,-1.7159310417 O,0,0.4136997832,2.7775662948,-1.2196192108 O,0,-0.5954628616,4.7691362305,-1.2958554707 C,0,0.0567926236,1.4274416546,-1.4115904064 H,0,-1.7960695242,0.5145750368,-2.2993384633 O,0,0.9588992866,0.6127035175,-1.3015451123 H,0,-2.7396634886,3.0378669776,-2.2959932474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1705 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.117 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.769 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3934 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4819 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6957 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7353 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 115.8573 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 97.5541 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 99.7973 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4844 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6919 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.7329 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.8573 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 97.5527 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 99.8045 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1163 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3945 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7685 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.2462 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.3131 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5183 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2866 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0252 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1563 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5174 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.2456 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.3164 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0251 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1568 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2843 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 99.5842 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.438 calculate D2E/DX2 analytically ! ! A33 A(3,15,23) 89.6246 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.9857 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 120.4109 calculate D2E/DX2 analytically ! ! A36 A(17,15,23) 125.9828 calculate D2E/DX2 analytically ! ! A37 A(15,16,18) 109.051 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 134.8496 calculate D2E/DX2 analytically ! ! A39 A(18,16,19) 116.0992 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.4395 calculate D2E/DX2 analytically ! ! A41 A(2,17,20) 99.5893 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 89.6197 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 106.9872 calculate D2E/DX2 analytically ! ! A44 A(15,17,21) 125.9814 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 120.4103 calculate D2E/DX2 analytically ! ! A46 A(16,18,20) 107.9171 calculate D2E/DX2 analytically ! ! A47 A(17,20,18) 109.0504 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 134.85 calculate D2E/DX2 analytically ! ! A49 A(18,20,22) 116.0994 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -168.9677 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.3575 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -68.5489 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.3441 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -155.3307 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 101.7629 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0012 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3477 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3508 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0019 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.87 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -156.8256 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 87.8304 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.4134 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.4578 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.8862 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 66.0021 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -57.9535 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -173.2975 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 59.3632 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,20) 170.6875 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -68.4986 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,15) -179.3966 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,20) -68.0723 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 52.7416 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -61.4039 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,20) 49.9204 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 170.7344 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 168.9673 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.3439 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -34.3614 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 155.3273 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 68.5513 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) -101.76 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 156.8457 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -87.8091 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.8889 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -45.4404 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.9048 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.3972 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 57.9732 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 173.3184 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -65.9836 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -170.6911 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -59.371 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 68.4939 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) 68.0668 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) 179.3869 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,23) -52.7482 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -49.9273 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 61.3928 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,23) -170.7423 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0125 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 124.0629 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.6701 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -124.0893 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0139 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2531 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.6411 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2835 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0165 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,18) 111.1123 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -69.0526 calculate D2E/DX2 analytically ! ! D64 D(17,15,16,18) -0.5635 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,19) 179.2715 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,18) -153.6433 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) 26.1918 calculate D2E/DX2 analytically ! ! D68 D(3,15,17,2) 0.0042 calculate D2E/DX2 analytically ! ! D69 D(3,15,17,20) -106.169 calculate D2E/DX2 analytically ! ! D70 D(3,15,17,21) 102.6828 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,2) 106.1704 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,20) -0.0028 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,21) -151.151 calculate D2E/DX2 analytically ! ! D74 D(23,15,17,2) -102.6803 calculate D2E/DX2 analytically ! ! D75 D(23,15,17,20) 151.1465 calculate D2E/DX2 analytically ! ! D76 D(23,15,17,21) -0.0017 calculate D2E/DX2 analytically ! ! D77 D(15,16,18,20) 0.9189 calculate D2E/DX2 analytically ! ! D78 D(19,16,18,20) -178.9508 calculate D2E/DX2 analytically ! ! D79 D(2,17,20,18) -111.1118 calculate D2E/DX2 analytically ! ! D80 D(2,17,20,22) 69.0527 calculate D2E/DX2 analytically ! ! D81 D(15,17,20,18) 0.5682 calculate D2E/DX2 analytically ! ! D82 D(15,17,20,22) -179.2673 calculate D2E/DX2 analytically ! ! D83 D(21,17,20,18) 153.6466 calculate D2E/DX2 analytically ! ! D84 D(21,17,20,22) -26.1888 calculate D2E/DX2 analytically ! ! D85 D(16,18,20,17) -0.9206 calculate D2E/DX2 analytically ! ! D86 D(16,18,20,22) 178.9495 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 -3.435836 0.591102 -0.226886 2 6 0 -2.095852 0.390132 0.102264 3 6 0 -3.045345 2.929428 0.105752 4 6 0 -3.925032 1.899390 -0.225104 5 1 0 -4.044866 -0.229961 -0.631623 6 1 0 -4.923696 2.120421 -0.628444 7 1 0 -3.331463 3.981909 -0.053532 8 1 0 -1.621437 -0.591506 -0.059807 9 6 0 -1.978728 2.692187 1.118393 10 1 0 -1.134189 3.419211 0.971407 11 1 0 -2.419578 2.920385 2.129249 12 6 0 -1.445526 1.266560 1.116322 13 1 0 -0.331346 1.272551 0.968034 14 1 0 -1.627186 0.802592 2.126264 15 6 0 -1.891703 2.668846 -1.714175 16 6 0 -0.741703 3.562658 -1.408681 17 6 0 -1.397780 1.348080 -1.715931 18 8 0 0.413700 2.777566 -1.219619 19 8 0 -0.595463 4.769136 -1.295855 20 6 0 0.056793 1.427442 -1.411590 21 1 0 -1.796070 0.514575 -2.299338 22 8 0 0.958899 0.612704 -1.301545 23 1 0 -2.739663 3.037867 -2.295993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393930 2.711009 0.000000 4 C 1.396758 2.393936 1.394379 0.000000 5 H 1.099488 2.172961 3.394776 2.171118 0.000000 6 H 2.171128 3.394781 2.172956 1.099485 2.509313 7 H 3.396840 3.801561 1.102248 2.172245 4.310799 8 H 2.172215 1.102248 3.801565 3.396827 2.516088 9 C 2.889204 2.519066 1.489764 2.494316 3.983772 10 H 3.838187 3.294772 2.154475 3.395629 4.935403 11 H 3.465503 3.258165 2.118067 2.975197 4.493178 12 C 2.494351 1.489753 2.519088 2.889264 3.471521 13 H 3.395595 2.154461 3.294626 3.838109 4.313546 14 H 2.975442 2.118099 3.258386 3.465832 3.810155 15 C 2.985532 2.921244 2.170467 2.635114 3.769764 16 C 4.181523 3.765846 2.828649 3.781653 5.089073 17 C 2.635136 2.170438 2.921243 2.985550 3.266956 18 O 4.537077 3.707434 3.707379 4.537053 5.410155 19 O 5.163951 4.835451 3.369117 4.524156 6.109874 20 C 3.781725 2.828718 3.765840 4.181556 4.492097 21 H 2.643813 2.423438 3.629967 3.279122 2.897015 22 O 4.524274 3.369232 4.835460 5.164017 5.118256 23 H 3.279104 3.629963 2.423547 2.643825 3.892607 6 7 8 9 10 6 H 0.000000 7 H 2.516121 0.000000 8 H 4.310779 4.882658 0.000000 9 C 3.471483 2.206056 3.506915 0.000000 10 H 4.313553 2.489004 4.169731 1.124017 0.000000 11 H 3.809910 2.592855 4.214543 1.126167 1.800458 12 C 3.983837 3.506912 2.206045 1.522078 2.179870 13 H 4.935312 4.169523 2.489076 2.179872 2.291880 14 H 4.493558 4.214751 2.592768 2.170243 2.902315 15 C 3.266890 2.560231 3.666043 2.834001 2.889502 16 C 4.491979 2.952805 4.455386 2.945175 2.416493 17 C 3.769778 3.666028 2.560227 3.190223 3.403064 18 O 5.410095 4.103224 4.103364 3.346237 2.758308 19 O 5.118079 3.106251 5.596152 3.472137 2.693140 20 C 5.089087 4.455323 2.952951 3.484787 3.326298 21 H 3.892644 4.407208 2.503879 4.056630 4.424112 22 O 6.109927 5.596096 3.106472 4.337051 4.174184 23 H 2.896968 2.504012 4.407188 3.515189 3.660447 11 12 13 14 15 11 H 0.000000 12 C 2.170238 0.000000 13 H 2.902497 1.124021 0.000000 14 H 2.261181 1.126165 1.800433 0.000000 15 C 3.887651 3.190172 3.402734 4.278066 0.000000 16 C 3.967962 3.484691 3.325922 4.571420 1.488195 17 C 4.278039 2.833829 2.889058 3.887498 1.410102 18 O 4.388938 3.346115 2.757896 4.388698 2.360357 19 O 4.298444 4.336963 4.173854 5.339366 2.503287 20 C 4.571524 2.945028 2.416041 3.967699 2.330081 21 H 5.078294 3.514983 3.660009 4.438179 2.234378 22 O 5.339461 3.472013 2.692790 4.298112 3.538915 23 H 4.438358 4.056626 4.423823 5.078427 1.092578 16 17 18 19 20 16 C 0.000000 17 C 2.330063 0.000000 18 O 1.409634 2.360342 0.000000 19 O 1.220535 3.538899 2.233959 0.000000 20 C 2.279638 1.488188 1.409635 3.406722 0.000000 21 H 3.346007 1.092579 3.342156 4.533180 2.248226 22 O 3.406722 2.503284 2.233962 4.437568 1.220535 23 H 2.248238 2.234391 3.342161 2.931751 3.346013 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 H 2.693953 4.533179 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 -2.306612 -0.698391 -0.663510 2 6 0 -1.370615 -1.355533 0.134211 3 6 0 -1.370630 1.355476 0.134279 4 6 0 -2.306615 0.698367 -0.663489 5 1 0 -2.915072 -1.254650 -1.390990 6 1 0 -2.915044 1.254663 -1.390962 7 1 0 -1.211760 2.441301 0.030861 8 1 0 -1.211789 -2.441357 0.030717 9 6 0 -0.965933 0.760966 1.438954 10 1 0 0.044764 1.145961 1.745032 11 1 0 -1.693064 1.130388 2.215523 12 6 0 -0.965765 -0.761111 1.438865 13 1 0 0.045095 -1.145919 1.744654 14 1 0 -1.692588 -1.130793 2.215597 15 6 0 0.292101 0.705052 -1.099902 16 6 0 1.425051 1.139856 -0.238453 17 6 0 0.292137 -0.705050 -1.099860 18 8 0 2.077269 0.000062 0.273944 19 8 0 1.885786 2.218838 0.098041 20 6 0 1.425135 -1.139782 -0.238451 21 1 0 -0.066084 -1.346998 -1.908136 22 8 0 1.885964 -2.218730 0.098021 23 1 0 -0.066121 1.346955 -1.908210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200698 0.8808654 0.6754211 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 470.5600772667 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\exo.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) = -0.504198481258E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080726 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148962 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859925 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 0.861882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151512 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 0.892508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897097 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205171 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677300 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205189 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264537 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 6.263259 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677294 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829376 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263256 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829371 Mulliken charges: 1 1 C -0.148970 2 C -0.080726 3 C -0.080735 4 C -0.148962 5 H 0.140076 6 H 0.140075 7 H 0.138118 8 H 0.138112 9 C -0.151515 10 H 0.107497 11 H 0.102900 12 C -0.151512 13 H 0.107492 14 H 0.102903 15 C -0.205171 16 C 0.322700 17 C -0.205189 18 O -0.264537 19 O -0.263259 20 C 0.322706 21 H 0.170624 22 O -0.263256 23 H 0.170629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008894 2 C 0.057386 3 C 0.057383 4 C -0.008887 9 C 0.058883 12 C 0.058883 15 C -0.034542 16 C 0.322700 17 C -0.034565 18 O -0.264537 19 O -0.263259 20 C 0.322706 22 O -0.263256 APT charges: 1 1 C -0.157086 2 C -0.119506 3 C -0.119508 4 C -0.157068 5 H 0.140653 6 H 0.140654 7 H 0.098376 8 H 0.098371 9 C -0.063177 10 H 0.057115 11 H 0.058139 12 C -0.063173 13 H 0.057111 14 H 0.058147 15 C -0.136008 16 C 1.154963 17 C -0.136046 18 O -0.819584 19 O -0.718141 20 C 1.154982 21 H 0.094454 22 O -0.718144 23 H 0.094458 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 C -0.021135 3 C -0.021133 4 C -0.016414 9 C 0.052078 12 C 0.052085 15 C -0.041551 16 C 1.154963 17 C -0.041593 18 O -0.819584 19 O -0.718141 20 C 1.154982 22 O -0.718144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= -0.0001 Z= -1.7790 Tot= 5.5638 N-N= 4.705600772667D+02 E-N=-8.432716717790D+02 KE=-4.715046680899D+01 Exact polarizability: 112.806 -0.001 122.738 7.072 0.000 70.266 Approx polarizability: 87.609 -0.002 117.869 8.111 0.000 51.677 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 --- -812.0934 -1.5286 -1.2590 -0.0047 0.1998 1.0970 Low frequencies --- 2.2556 60.8466 123.8601 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3366352 16.5320385 8.9836563 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 -- -812.0934 60.8466 123.8601 Red. masses -- 7.0434 4.4892 7.1646 Frc consts -- 2.7368 0.0098 0.0648 IR Inten -- 96.9455 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 13 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2102 167.4965 218.9355 Red. masses -- 8.3665 14.3991 4.4316 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1497 0.3666 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 5 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 6 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 7 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 13 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 19 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7442 257.8181 359.4431 Red. masses -- 3.8323 1.9113 3.0030 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3481 0.1319 2.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 6 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 7 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 8 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.40 0.20 0.14 -0.33 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 14 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 19 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 20 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6264 446.6172 500.8151 Red. masses -- 11.0358 7.0448 2.1239 Frc consts -- 0.9921 0.8279 0.3139 IR Inten -- 19.5860 0.0298 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 5 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 6 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 7 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 9 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 10 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 11 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 12 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 14 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 15 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 16 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 18 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 19 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 20 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9112 581.9204 601.5130 Red. masses -- 6.2304 5.5739 5.5632 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4562 0.4700 1.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 6 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 7 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 9 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 10 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 12 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 13 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 14 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 15 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 17 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 18 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 19 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 20 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2417 698.0912 734.5367 Red. masses -- 6.7828 12.1758 6.0653 Frc consts -- 1.8167 3.4960 1.9281 IR Inten -- 9.2671 0.8722 4.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 3 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 5 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 6 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 15 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 16 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 8 0.05 -0.05 -0.08 0.13 0.38 0.07 0.09 0.11 -0.02 20 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 0.05 -0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 23 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 19 20 21 A A A Frequencies -- 771.5575 802.3247 819.7649 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5745 72.0925 0.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 5 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 7 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 16 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.5673 891.9213 971.0771 Red. masses -- 1.5090 1.1532 1.4851 Frc consts -- 0.6847 0.5405 0.8251 IR Inten -- 1.2849 13.6435 1.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 3 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 5 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 6 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 7 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 11 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 13 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 14 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 15 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 16 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7515 984.8450 996.8552 Red. masses -- 1.3221 1.4603 2.0545 Frc consts -- 0.7432 0.8345 1.2029 IR Inten -- 0.0541 2.7313 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 6 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 7 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 9 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 14 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1379 1063.8593 1068.9917 Red. masses -- 1.6384 2.0732 2.1181 Frc consts -- 1.0829 1.3825 1.4261 IR Inten -- 0.0561 1.9148 19.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 5 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 6 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 7 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 8 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 14 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 15 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 16 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 19 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 20 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9816 1099.5832 1101.8421 Red. masses -- 1.1733 5.1409 1.6994 Frc consts -- 0.8304 3.6622 1.2156 IR Inten -- 3.2112 2.8616 9.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 6 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 7 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 8 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 10 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 11 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 12 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 13 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 14 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 15 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.04 -0.02 -0.01 16 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 17 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 18 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 19 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 21 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6195 1167.5006 1182.3577 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3486 3.2317 0.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 5 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 6 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 7 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 8 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 10 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 11 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 12 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 13 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 14 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6942 1203.0923 1208.2593 Red. masses -- 1.4783 1.5013 2.0258 Frc consts -- 1.2515 1.2803 1.7425 IR Inten -- 92.1593 0.8595 162.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 5 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 6 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 7 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 8 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 11 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 12 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 13 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 14 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 18 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 20 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 21 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7614 1303.9944 1335.8890 Red. masses -- 1.1072 2.6345 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2030 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 4 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 6 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 7 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 8 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 13 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 14 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5343 1401.5359 1409.4335 Red. masses -- 8.1497 1.1166 3.5019 Frc consts -- 9.2978 1.2923 4.0987 IR Inten -- 220.4142 5.3840 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 3 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 5 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 6 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 7 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 8 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 9 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 10 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 12 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 13 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 14 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.08 0.19 0.19 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 46 47 48 A A A Frequencies -- 1415.1926 1442.4034 1470.7483 Red. masses -- 1.1212 2.2878 6.0535 Frc consts -- 1.3230 2.8044 7.7149 IR Inten -- 3.2343 2.8764 95.6793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 0.07 -0.08 0.02 0.06 0.18 4 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 5 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 6 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 7 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 8 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 9 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 -0.23 0.23 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 14 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 8 0.01 0.00 0.01 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 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 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 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1355 1665.6995 1691.7531 Red. masses -- 4.5787 9.5867 8.3908 Frc consts -- 6.4323 15.6715 14.1491 IR Inten -- 1.9054 14.3354 17.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 5 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 6 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 7 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 9 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 10 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 11 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 12 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 13 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 15 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6471 2176.0248 2980.7306 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9077 5.6898 IR Inten -- 632.3470 202.2964 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -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 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 0.05 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 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 20 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4057 3071.9406 3073.1773 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0992 11.7115 4.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 10 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 0.49 0.18 0.13 11 1 -0.34 0.19 0.39 -0.30 0.13 0.29 -0.31 0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.17 -0.13 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 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 -- 3165.2116 3166.3793 3186.6640 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.7021 4.6762 32.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 5 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 6 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 7 1 0.10 0.69 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 8 1 -0.10 0.68 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -- 3196.8647 3224.5018 3230.5978 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2457 46.3364 82.8308 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 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 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 8 1 -0.02 0.14 0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -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 0.24 0.41 0.52 -0.23 -0.41 -0.52 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 -0.24 0.41 -0.52 -0.23 0.41 -0.52 ------------------- - 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 -- 1479.211432048.827452672.02378 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22007 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.9 (Joules/Mol) 116.27770 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.21 200.29 240.99 315.00 (Kelvin) 337.74 370.94 517.16 562.02 642.58 720.56 798.39 837.25 865.44 970.08 1004.40 1056.83 1110.10 1154.36 1179.46 1262.62 1283.27 1397.16 1405.33 1416.97 1434.25 1523.86 1530.65 1538.04 1576.87 1582.05 1585.30 1669.87 1679.77 1701.15 1724.65 1730.98 1738.41 1788.05 1876.15 1922.04 2002.10 2016.49 2027.86 2036.14 2075.29 2116.08 2221.66 2396.57 2434.05 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.57 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165175D-68 -68.782056 -158.376537 Total V=0 0.281832D+17 16.449991 37.877504 Vib (Bot) 0.173618D-82 -82.760406 -190.562877 Vib (Bot) 1 0.339349D+01 0.530647 1.221859 Vib (Bot) 2 0.164841D+01 0.217065 0.499810 Vib (Bot) 3 0.146095D+01 0.164635 0.379086 Vib (Bot) 4 0.120414D+01 0.080678 0.185767 Vib (Bot) 5 0.903882D+00 -0.043888 -0.101056 Vib (Bot) 6 0.837278D+00 -0.077130 -0.177599 Vib (Bot) 7 0.754173D+00 -0.122529 -0.282134 Vib (Bot) 8 0.510119D+00 -0.292329 -0.673112 Vib (Bot) 9 0.459392D+00 -0.337817 -0.777852 Vib (Bot) 10 0.385021D+00 -0.414515 -0.954456 Vib (Bot) 11 0.327934D+00 -0.484214 -1.114944 Vib (Bot) 12 0.281472D+00 -0.550565 -1.267723 Vib (Bot) 13 0.261357D+00 -0.582766 -1.341868 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296238D+03 2.471641 5.691163 Vib (V=0) 1 0.393013D+01 0.594407 1.368672 Vib (V=0) 2 0.222257D+01 0.346856 0.798664 Vib (V=0) 3 0.204414D+01 0.310511 0.714977 Vib (V=0) 4 0.180382D+01 0.256194 0.589909 Vib (V=0) 5 0.153296D+01 0.185530 0.427199 Vib (V=0) 6 0.147521D+01 0.168854 0.388800 Vib (V=0) 7 0.140486D+01 0.147634 0.339940 Vib (V=0) 8 0.121430D+01 0.084325 0.194166 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113106D+01 0.053487 0.123159 Vib (V=0) 11 0.109795D+01 0.040581 0.093442 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027018 0.062212 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011752 -0.000011481 0.000004090 2 6 -0.000017463 -0.000007260 0.000002980 3 6 -0.000013894 -0.000011413 0.000005712 4 6 0.000004862 0.000021634 0.000001063 5 1 0.000003066 -0.000001086 -0.000001605 6 1 -0.000000267 0.000001311 -0.000002229 7 1 -0.000000558 -0.000001865 -0.000001678 8 1 0.000000847 0.000000040 -0.000001043 9 6 0.000002330 0.000004201 -0.000004678 10 1 0.000000470 0.000000373 -0.000002061 11 1 0.000001324 0.000001137 0.000000708 12 6 0.000005076 0.000003577 0.000001828 13 1 0.000000158 -0.000000390 0.000002439 14 1 -0.000002129 -0.000000386 -0.000000138 15 6 0.000012910 -0.000003978 0.000002634 16 6 -0.000001726 0.000000780 0.000001854 17 6 -0.000005490 0.000003165 -0.000012860 18 8 -0.000001258 -0.000000562 0.000001302 19 8 0.000000401 -0.000000882 -0.000001848 20 6 -0.000001043 0.000003485 0.000002489 21 1 0.000000179 0.000000757 -0.000000170 22 8 0.000000987 0.000000198 -0.000002654 23 1 -0.000000533 -0.000001356 0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021634 RMS 0.000005505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012936 RMS 0.000002266 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 --- -0.06890 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39482 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67507 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R10 R6 R18 D73 D75 1 -0.56834 -0.56833 0.14905 0.13629 -0.13628 R1 R7 R2 D31 D2 1 0.13098 0.13098 -0.12989 -0.11396 0.11396 Angle between quadratic step and forces= 78.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008381 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00001 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R5 2.81523 0.00001 0.00000 0.00002 0.00002 2.81524 R6 4.10153 0.00001 0.00000 -0.00008 -0.00008 4.10145 R7 2.63499 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R10 4.10159 0.00000 0.00000 -0.00014 -0.00014 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R18 2.66471 -0.00001 0.00000 0.00002 0.00002 2.66472 R19 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.81227 0.00000 0.00000 0.00001 0.00001 2.81227 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A3 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A4 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A5 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08907 A6 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A7 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A8 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A9 1.74179 0.00000 0.00000 0.00004 0.00004 1.74184 A10 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A11 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A12 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A13 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A14 1.70262 0.00000 0.00000 0.00002 0.00002 1.70264 A15 1.74192 0.00000 0.00000 -0.00008 -0.00008 1.74184 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A18 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A23 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A27 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87300 A28 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A29 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.73807 0.00000 0.00000 0.00009 0.00009 1.73816 A32 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A33 1.56424 0.00000 0.00000 -0.00002 -0.00002 1.56423 A34 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A35 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A36 2.19882 0.00000 0.00000 -0.00004 -0.00004 2.19878 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A39 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A40 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A41 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A42 1.56416 0.00000 0.00000 0.00007 0.00007 1.56423 A43 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A44 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A45 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D2 0.59965 0.00000 0.00000 0.00003 0.00003 0.59968 D3 -1.19640 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D4 0.02346 0.00000 0.00000 -0.00004 -0.00004 0.02342 D5 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D6 1.77610 0.00000 0.00000 -0.00005 -0.00005 1.77605 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.97313 0.00000 0.00000 -0.00001 -0.00001 2.97312 D9 -2.97318 0.00000 0.00000 0.00006 0.00006 -2.97312 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -0.57369 0.00000 0.00000 -0.00016 -0.00016 -0.57385 D12 -2.73712 0.00000 0.00000 -0.00017 -0.00017 -2.73730 D13 1.53293 0.00000 0.00000 -0.00019 -0.00019 1.53274 D14 2.95682 0.00000 0.00000 -0.00013 -0.00013 2.95669 D15 0.79339 0.00000 0.00000 -0.00015 -0.00015 0.79324 D16 -1.21974 0.00000 0.00000 -0.00016 -0.00016 -1.21990 D17 1.15195 0.00000 0.00000 -0.00015 -0.00015 1.15180 D18 -1.01148 0.00000 0.00000 -0.00017 -0.00017 -1.01165 D19 -3.02461 0.00000 0.00000 -0.00018 -0.00018 -3.02479 D20 1.03608 0.00000 0.00000 0.00007 0.00007 1.03615 D21 2.97906 0.00000 0.00000 0.00005 0.00005 2.97911 D22 -1.19553 0.00000 0.00000 0.00006 0.00006 -1.19547 D23 -3.13106 0.00000 0.00000 0.00007 0.00007 -3.13099 D24 -1.18809 0.00000 0.00000 0.00005 0.00005 -1.18804 D25 0.92051 0.00000 0.00000 0.00006 0.00006 0.92058 D26 -1.07170 0.00000 0.00000 0.00008 0.00008 -1.07162 D27 0.87128 0.00000 0.00000 0.00006 0.00006 0.87134 D28 2.97988 0.00000 0.00000 0.00007 0.00007 2.97995 D29 2.94904 0.00000 0.00000 0.00001 0.00001 2.94904 D30 -0.02346 0.00000 0.00000 0.00004 0.00004 -0.02342 D31 -0.59972 0.00000 0.00000 0.00004 0.00004 -0.59968 D32 2.71097 0.00000 0.00000 0.00007 0.00007 2.71104 D33 1.19645 0.00000 0.00000 -0.00003 -0.00003 1.19642 D34 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D35 2.73747 0.00000 0.00000 -0.00018 -0.00018 2.73730 D36 -1.53256 0.00000 0.00000 -0.00019 -0.00019 -1.53274 D37 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D38 -0.79309 0.00000 0.00000 -0.00015 -0.00015 -0.79324 D39 1.22007 0.00000 0.00000 -0.00016 -0.00016 1.21990 D40 -2.95654 0.00000 0.00000 -0.00015 -0.00015 -2.95669 D41 1.01182 0.00000 0.00000 -0.00018 -0.00018 1.01165 D42 3.02498 0.00000 0.00000 -0.00018 -0.00018 3.02479 D43 -1.15163 0.00000 0.00000 -0.00017 -0.00017 -1.15180 D44 -2.97912 0.00000 0.00000 0.00002 0.00002 -2.97911 D45 -1.03622 0.00000 0.00000 0.00007 0.00007 -1.03615 D46 1.19544 0.00000 0.00000 0.00002 0.00002 1.19547 D47 1.18799 0.00000 0.00000 0.00004 0.00004 1.18804 D48 3.13089 0.00000 0.00000 0.00010 0.00010 3.13099 D49 -0.92063 0.00000 0.00000 0.00005 0.00005 -0.92058 D50 -0.87140 0.00000 0.00000 0.00006 0.00006 -0.87134 D51 1.07151 0.00000 0.00000 0.00011 0.00011 1.07162 D52 -2.98002 0.00000 0.00000 0.00007 0.00007 -2.97995 D53 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D54 2.16531 0.00000 0.00000 0.00023 0.00023 2.16554 D55 -2.08864 0.00000 0.00000 0.00026 0.00026 -2.08838 D56 -2.16577 0.00000 0.00000 0.00023 0.00023 -2.16554 D57 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D58 2.02900 0.00000 0.00000 0.00027 0.00027 2.02927 D59 2.08813 0.00000 0.00000 0.00025 0.00025 2.08838 D60 -2.02953 0.00000 0.00000 0.00026 0.00026 -2.02927 D61 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D62 1.93928 0.00000 0.00000 -0.00003 -0.00003 1.93924 D63 -1.20520 0.00000 0.00000 -0.00007 -0.00007 -1.20527 D64 -0.00984 0.00000 0.00000 -0.00009 -0.00009 -0.00992 D65 3.12888 0.00000 0.00000 -0.00013 -0.00013 3.12875 D66 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D67 0.45713 0.00000 0.00000 -0.00005 -0.00005 0.45709 D68 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D69 -1.85300 0.00000 0.00000 -0.00006 -0.00006 -1.85306 D70 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D71 1.85302 0.00000 0.00000 0.00003 0.00003 1.85306 D72 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D73 -2.63808 0.00000 0.00000 0.00011 0.00011 -2.63797 D74 -1.79211 0.00000 0.00000 -0.00005 -0.00005 -1.79216 D75 2.63800 0.00000 0.00000 -0.00003 -0.00003 2.63797 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 0.01604 0.00000 0.00000 0.00009 0.00009 0.01613 D78 -3.12328 0.00000 0.00000 0.00013 0.00013 -3.12316 D79 -1.93927 0.00000 0.00000 0.00002 0.00002 -1.93924 D80 1.20520 0.00000 0.00000 0.00007 0.00007 1.20527 D81 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D82 -3.12880 0.00000 0.00000 0.00006 0.00006 -3.12875 D83 2.68164 0.00000 0.00000 -0.00005 -0.00005 2.68159 D84 -0.45708 0.00000 0.00000 -0.00001 -0.00001 -0.45709 D85 -0.01607 0.00000 0.00000 -0.00006 -0.00006 -0.01613 D86 3.12326 0.00000 0.00000 -0.00010 -0.00010 3.12316 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.255213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,23) 1.0926 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R21 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,20) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.117 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.769 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3934 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4819 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6957 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7353 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8573 -DE/DX = 0.0 ! ! A8 A(8,2,17) 97.5541 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.7973 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4844 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6919 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7329 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.8573 -DE/DX = 0.0 ! ! A14 A(7,3,15) 97.5527 -DE/DX = 0.0 ! ! A15 A(9,3,15) 99.8045 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3945 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7685 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2462 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3131 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5183 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2866 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0252 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1563 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5174 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2456 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3164 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0251 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1568 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2843 -DE/DX = 0.0 ! ! A31 A(3,15,16) 99.5842 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.438 -DE/DX = 0.0 ! ! A33 A(3,15,23) 89.6246 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.9857 -DE/DX = 0.0 ! ! A35 A(16,15,23) 120.4109 -DE/DX = 0.0 ! ! A36 A(17,15,23) 125.9828 -DE/DX = 0.0 ! ! A37 A(15,16,18) 109.051 -DE/DX = 0.0 ! ! A38 A(15,16,19) 134.8496 -DE/DX = 0.0 ! ! A39 A(18,16,19) 116.0992 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.4395 -DE/DX = 0.0 ! ! A41 A(2,17,20) 99.5893 -DE/DX = 0.0 ! ! A42 A(2,17,21) 89.6197 -DE/DX = 0.0 ! ! A43 A(15,17,20) 106.9872 -DE/DX = 0.0 ! ! A44 A(15,17,21) 125.9814 -DE/DX = 0.0 ! ! A45 A(20,17,21) 120.4103 -DE/DX = 0.0 ! ! A46 A(16,18,20) 107.9171 -DE/DX = 0.0 ! ! A47 A(17,20,18) 109.0504 -DE/DX = 0.0 ! ! A48 A(17,20,22) 134.85 -DE/DX = 0.0 ! ! A49 A(18,20,22) 116.0994 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9677 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.3575 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -68.5489 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.3307 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 101.7629 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3477 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3508 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.87 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8256 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.8304 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.4134 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4578 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.8862 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 66.0021 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -57.9535 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.2975 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 59.3632 -DE/DX = 0.0 ! ! D21 D(1,2,17,20) 170.6875 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -68.4986 -DE/DX = 0.0 ! ! D23 D(8,2,17,15) -179.3966 -DE/DX = 0.0 ! ! D24 D(8,2,17,20) -68.0723 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 52.7416 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -61.4039 -DE/DX = 0.0 ! ! D27 D(12,2,17,20) 49.9204 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 170.7344 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 168.9673 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.3439 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -34.3614 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 155.3273 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 68.5513 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) -101.76 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 156.8457 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -87.8091 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.8889 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.4404 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.9048 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.3972 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 57.9732 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 173.3184 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -65.9836 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -170.6911 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -59.371 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 68.4939 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) 68.0668 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) 179.3869 -DE/DX = 0.0 ! ! D49 D(7,3,15,23) -52.7482 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) -49.9273 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 61.3928 -DE/DX = 0.0 ! ! D52 D(9,3,15,23) -170.7423 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0125 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 124.0629 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.6701 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -124.0893 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0139 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2531 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.6411 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2835 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0165 -DE/DX = 0.0 ! ! D62 D(3,15,16,18) 111.1123 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -69.0526 -DE/DX = 0.0 ! ! D64 D(17,15,16,18) -0.5635 -DE/DX = 0.0 ! ! D65 D(17,15,16,19) 179.2715 -DE/DX = 0.0 ! ! D66 D(23,15,16,18) -153.6433 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 26.1918 -DE/DX = 0.0 ! ! D68 D(3,15,17,2) 0.0042 -DE/DX = 0.0 ! ! D69 D(3,15,17,20) -106.169 -DE/DX = 0.0 ! ! D70 D(3,15,17,21) 102.6828 -DE/DX = 0.0 ! ! D71 D(16,15,17,2) 106.1704 -DE/DX = 0.0 ! ! D72 D(16,15,17,20) -0.0028 -DE/DX = 0.0 ! ! D73 D(16,15,17,21) -151.151 -DE/DX = 0.0 ! ! D74 D(23,15,17,2) -102.6803 -DE/DX = 0.0 ! ! D75 D(23,15,17,20) 151.1465 -DE/DX = 0.0 ! ! D76 D(23,15,17,21) -0.0017 -DE/DX = 0.0 ! ! D77 D(15,16,18,20) 0.9189 -DE/DX = 0.0 ! ! D78 D(19,16,18,20) -178.9508 -DE/DX = 0.0 ! ! D79 D(2,17,20,18) -111.1118 -DE/DX = 0.0 ! ! D80 D(2,17,20,22) 69.0527 -DE/DX = 0.0 ! ! D81 D(15,17,20,18) 0.5682 -DE/DX = 0.0 ! ! D82 D(15,17,20,22) -179.2673 -DE/DX = 0.0 ! ! D83 D(21,17,20,18) 153.6466 -DE/DX = 0.0 ! ! D84 D(21,17,20,22) -26.1888 -DE/DX = 0.0 ! ! D85 D(16,18,20,17) -0.9206 -DE/DX = 0.0 ! ! D86 D(16,18,20,22) 178.9495 -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,-3.4358357642,0.5911016366,-0.2268862447|C,- 2.0958521449,0.3901321714,0.1022643911|C,-3.0453451099,2.92942793,0.10 57517339|C,-3.9250319085,1.8993898204,-0.2251040475|H,-4.044866109,-0. 2299613904,-0.6316225209|H,-4.9236961197,2.1204214105,-0.628443747|H,- 3.3314630431,3.9819088769,-0.0535315159|H,-1.6214368446,-0.5915059141, -0.0598074269|C,-1.978727944,2.6921874324,1.1183931536|H,-1.1341891225 ,3.4192105386,0.971406509|H,-2.4195780855,2.9203846485,2.1292486014|C, -1.4455259506,1.2665603269,1.1163224317|H,-0.3313459867,1.2725510118,0 .9680338173|H,-1.6271858628,0.8025916713,2.1262636025|C,-1.8917025234, 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 07:40:30 2016.