Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\ENDO.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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97689 1.38452 0.20516 C 0.76928 1.05535 1.67027 C -0.3807 0.41448 1.93645 C -1.24811 0.15667 0.72829 C -1.54989 1.52863 0.08895 C -0.22285 2.26814 -0.21828 C 1.93635 -1.73386 -0.82006 C -0.03776 -2.83403 -0.36354 O 1.34448 -2.75042 -0.0073 O 3.08725 -1.68956 -1.18438 O -0.73401 -3.8192 -0.30082 C 0.84967 -0.71767 -1.14191 C -0.46599 -1.46294 -0.84563 H 1.95973 1.88248 0.04759 H 1.49909 1.31918 2.44987 H -0.67193 0.1093 2.95235 H -2.16659 -0.40498 1.01063 H -2.15402 2.13395 0.80127 H -2.11943 1.38477 -0.8564 H -0.19409 3.22625 0.34738 H -0.16064 2.47618 -1.3099 H 0.95143 -0.37954 -2.19741 H -1.14793 -1.56136 -1.71973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5159 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.549 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.5 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.113 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3431 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5095 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5434 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.39 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5499 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.113 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.113 calculate D2E/DX2 analytically ! ! R15 R(6,20) 1.113 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.113 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4298 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.208 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.5222 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4299 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.208 calculate D2E/DX2 analytically ! ! R22 R(8,13) 1.5151 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.5408 calculate D2E/DX2 analytically ! ! R24 R(12,22) 1.113 calculate D2E/DX2 analytically ! ! R25 R(13,23) 1.113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.3794 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.3423 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.7885 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 107.0353 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 112.9557 calculate D2E/DX2 analytically ! ! A6 A(12,1,14) 110.1733 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.356 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.8221 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 122.8219 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.5112 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 122.8255 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 122.6613 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.9832 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 117.0508 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 110.9378 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 113.1774 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 113.098 calculate D2E/DX2 analytically ! ! A18 A(13,4,17) 95.4592 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8052 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 108.9337 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.6946 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.3963 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.3555 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 109.6418 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.6803 calculate D2E/DX2 analytically ! ! A26 A(1,6,20) 109.3968 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 109.3566 calculate D2E/DX2 analytically ! ! A28 A(5,6,20) 109.3968 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.3566 calculate D2E/DX2 analytically ! ! A30 A(20,6,21) 109.6404 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 126.2918 calculate D2E/DX2 analytically ! ! A32 A(9,7,12) 107.4164 calculate D2E/DX2 analytically ! ! A33 A(10,7,12) 126.2918 calculate D2E/DX2 analytically ! ! A34 A(9,8,11) 126.2938 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 107.4328 calculate D2E/DX2 analytically ! ! A36 A(11,8,13) 126.2714 calculate D2E/DX2 analytically ! ! A37 A(7,9,8) 107.4645 calculate D2E/DX2 analytically ! ! A38 A(1,12,7) 114.2737 calculate D2E/DX2 analytically ! ! A39 A(1,12,13) 110.2769 calculate D2E/DX2 analytically ! ! A40 A(1,12,22) 104.5297 calculate D2E/DX2 analytically ! ! A41 A(7,12,13) 104.2415 calculate D2E/DX2 analytically ! ! A42 A(7,12,22) 109.7585 calculate D2E/DX2 analytically ! ! A43 A(13,12,22) 114.0389 calculate D2E/DX2 analytically ! ! A44 A(4,13,8) 119.7481 calculate D2E/DX2 analytically ! ! A45 A(4,13,12) 94.4895 calculate D2E/DX2 analytically ! ! A46 A(4,13,23) 112.1238 calculate D2E/DX2 analytically ! ! A47 A(8,13,12) 104.924 calculate D2E/DX2 analytically ! ! A48 A(8,13,23) 110.0619 calculate D2E/DX2 analytically ! ! A49 A(12,13,23) 114.5145 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.7772 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -121.2228 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -56.4872 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,15) 123.5128 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -178.1018 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 1.8982 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -55.8276 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) 64.1635 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -175.7449 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,5) 60.9881 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,20) -179.0207 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,21) -58.9291 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -177.5798 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,20) -57.5886 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,21) 62.503 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,7) -63.2087 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 53.8117 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,22) 176.7932 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,7) -178.0519 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -61.0314 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,22) 61.95 calculate D2E/DX2 analytically ! ! D22 D(14,1,12,7) 58.7765 calculate D2E/DX2 analytically ! ! D23 D(14,1,12,13) 175.7969 calculate D2E/DX2 analytically ! ! D24 D(14,1,12,22) -61.2216 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.4889 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) -179.9996 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 179.5111 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0004 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -58.0877 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 70.0847 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 178.1293 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 121.4239 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -110.4037 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) -2.3591 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 55.1795 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) -64.6027 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) 175.3819 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -75.2131 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,18) 165.0047 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,19) 44.9893 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 177.623 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) 57.8409 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) -62.1745 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,8) 50.8499 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,12) -59.1742 calculate D2E/DX2 analytically ! ! D46 D(3,4,13,23) -177.9381 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,8) 175.9767 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,12) 65.9526 calculate D2E/DX2 analytically ! ! D49 D(5,4,13,23) -52.8113 calculate D2E/DX2 analytically ! ! D50 D(17,4,13,8) -66.0144 calculate D2E/DX2 analytically ! ! D51 D(17,4,13,12) -176.0385 calculate D2E/DX2 analytically ! ! D52 D(17,4,13,23) 65.1976 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.4836 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,20) -119.5076 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 120.4009 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,1) 119.9832 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,20) -0.008 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,21) -120.0995 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -119.9246 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,20) 120.0842 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,21) -0.0074 calculate D2E/DX2 analytically ! ! D62 D(10,7,9,8) -150.6813 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,8) 29.3188 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,1) 102.5887 calculate D2E/DX2 analytically ! ! D65 D(9,7,12,13) -17.8543 calculate D2E/DX2 analytically ! ! D66 D(9,7,12,22) -140.3838 calculate D2E/DX2 analytically ! ! D67 D(10,7,12,1) -77.4112 calculate D2E/DX2 analytically ! ! D68 D(10,7,12,13) 162.1458 calculate D2E/DX2 analytically ! ! D69 D(10,7,12,22) 39.6163 calculate D2E/DX2 analytically ! ! D70 D(11,8,9,7) 150.6724 calculate D2E/DX2 analytically ! ! D71 D(13,8,9,7) -28.8457 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,4) -87.509 calculate D2E/DX2 analytically ! ! D73 D(9,8,13,12) 16.71 calculate D2E/DX2 analytically ! ! D74 D(9,8,13,23) 140.385 calculate D2E/DX2 analytically ! ! D75 D(11,8,13,4) 92.9728 calculate D2E/DX2 analytically ! ! D76 D(11,8,13,12) -162.8082 calculate D2E/DX2 analytically ! ! D77 D(11,8,13,23) -39.1332 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,4) -0.0005 calculate D2E/DX2 analytically ! ! D79 D(1,12,13,8) -122.4134 calculate D2E/DX2 analytically ! ! D80 D(1,12,13,23) 116.8075 calculate D2E/DX2 analytically ! ! D81 D(7,12,13,4) 123.0872 calculate D2E/DX2 analytically ! ! D82 D(7,12,13,8) 0.6743 calculate D2E/DX2 analytically ! ! D83 D(7,12,13,23) -120.1048 calculate D2E/DX2 analytically ! ! D84 D(22,12,13,4) -117.236 calculate D2E/DX2 analytically ! ! D85 D(22,12,13,8) 120.3512 calculate D2E/DX2 analytically ! ! D86 D(22,12,13,23) -0.4279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976887 1.384522 0.205163 2 6 0 0.769279 1.055352 1.670268 3 6 0 -0.380704 0.414479 1.936454 4 6 0 -1.248112 0.156674 0.728290 5 6 0 -1.549895 1.528627 0.088954 6 6 0 -0.222848 2.268144 -0.218281 7 6 0 1.936348 -1.733857 -0.820064 8 6 0 -0.037757 -2.834027 -0.363544 9 8 0 1.344479 -2.750421 -0.007300 10 8 0 3.087251 -1.689559 -1.184377 11 8 0 -0.734013 -3.819196 -0.300822 12 6 0 0.849671 -0.717669 -1.141911 13 6 0 -0.465995 -1.462944 -0.845633 14 1 0 1.959727 1.882482 0.047587 15 1 0 1.499088 1.319175 2.449868 16 1 0 -0.671931 0.109302 2.952355 17 1 0 -2.166585 -0.404984 1.010634 18 1 0 -2.154019 2.133949 0.801266 19 1 0 -2.119433 1.384769 -0.856403 20 1 0 -0.194086 3.226253 0.347378 21 1 0 -0.160644 2.476180 -1.309895 22 1 0 0.951427 -0.379539 -2.197413 23 1 0 -1.147932 -1.561364 -1.719729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515911 0.000000 3 C 2.404455 1.343143 0.000000 4 C 2.594590 2.401003 1.509477 0.000000 5 C 2.533554 2.846596 2.453893 1.543399 0.000000 6 C 1.549018 2.453935 2.846731 2.530903 1.549946 7 C 3.419933 3.917077 4.193145 4.014012 4.860453 8 C 4.375967 4.462619 3.995046 3.406076 4.639404 9 O 4.156684 4.198690 4.095244 3.964066 5.166906 10 O 3.979250 4.588739 5.117936 5.085493 5.786295 11 O 5.501081 5.468666 4.801483 4.138950 5.423726 12 C 2.500000 3.325420 3.503128 2.943267 3.509813 13 C 3.360676 3.767953 3.357379 2.390000 3.316291 14 H 1.113000 2.175869 3.346710 3.705672 3.527658 15 H 2.305573 1.100000 2.148415 3.444176 3.861876 16 H 3.448456 2.148452 1.100000 2.297976 3.314268 17 H 3.705744 3.344697 2.172104 1.113001 2.229048 18 H 3.274073 3.234843 2.718432 2.176146 1.113000 19 H 3.273243 3.851914 3.429970 2.186017 1.113000 20 H 2.187093 2.718625 3.235129 3.267780 2.187907 21 H 2.186571 3.429997 3.851989 3.273667 2.187385 22 H 2.980760 4.129291 4.415188 3.699355 3.889110 23 H 4.110755 4.692012 4.226141 2.992404 3.602909 6 7 8 9 10 6 C 0.000000 7 C 4.586969 0.000000 8 C 5.107594 2.305618 0.000000 9 O 5.261846 1.429789 1.429852 0.000000 10 O 5.249144 1.208000 3.427718 2.355460 0.000000 11 O 6.109322 3.427693 1.208000 2.355539 4.462968 12 C 3.304311 1.522199 2.423294 2.379970 2.439905 13 C 3.791267 2.417705 1.515146 2.374493 3.576542 14 H 2.232276 3.719042 5.138525 4.673900 3.943162 15 H 3.314306 4.494959 5.246548 4.756384 4.978200 16 H 3.862021 4.942823 4.478900 4.582955 5.871958 17 H 3.526183 4.685234 3.510060 4.343367 5.837037 18 H 2.187900 5.858305 5.524141 6.062206 6.784755 19 H 2.187370 5.116298 4.730172 5.460720 6.055462 20 H 1.113001 5.523075 6.103839 6.181716 6.105625 21 H 1.113000 4.728818 5.395274 5.592809 5.283745 22 H 3.508007 2.168257 3.219638 3.251487 2.702617 23 H 4.216071 3.217442 2.165964 3.249366 4.270809 11 12 13 14 15 11 O 0.000000 12 C 3.582591 0.000000 13 C 2.433224 1.540841 0.000000 14 H 6.315597 3.067233 4.227747 0.000000 15 H 6.241466 4.179875 4.739416 2.510071 0.000000 16 H 5.100991 4.445465 4.115711 4.302031 2.535667 17 H 3.927979 3.718739 2.730753 4.815228 4.298986 18 H 6.218597 4.574911 4.301086 4.189770 4.089858 19 H 5.413808 3.649293 3.292938 4.207667 4.901982 20 H 7.095776 4.343033 4.846213 2.556268 3.305185 21 H 6.401464 3.354047 3.978125 2.586737 4.269565 22 H 4.274226 1.113001 2.238338 3.342669 4.978231 23 H 2.698599 2.244128 1.113000 4.963973 5.717495 16 17 18 19 20 16 H 0.000000 17 H 2.503750 0.000000 18 H 3.304991 2.547583 0.000000 19 H 4.269510 2.586749 1.819432 0.000000 20 H 4.090186 4.185278 2.289209 2.923545 0.000000 21 H 4.902071 4.208297 2.923639 2.287725 1.819418 22 H 5.421657 4.473724 4.995347 3.786987 4.559594 23 H 4.984583 3.135243 4.585080 3.220069 5.301323 21 22 23 21 H 0.000000 22 H 3.190536 0.000000 23 H 4.176657 2.456053 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671146 1.268026 0.044301 2 6 0 -1.830019 0.662092 1.424732 3 6 0 -1.660644 -0.669628 1.467955 4 6 0 -1.356723 -1.305903 0.133299 5 6 0 -2.528396 -0.958085 -0.809190 6 6 0 -2.723803 0.578683 -0.859123 7 6 0 1.746785 1.231893 -0.067008 8 6 0 2.037677 -1.054110 0.006794 9 8 0 2.278598 0.162271 0.718728 10 8 0 2.149969 2.370366 -0.091188 11 8 0 2.713123 -2.054627 0.051558 12 6 0 0.579168 0.672388 -0.867456 13 6 0 0.786226 -0.853846 -0.823526 14 1 0 -1.789368 2.374074 0.082395 15 1 0 -2.064322 1.262570 2.316095 16 1 0 -1.744565 -1.251533 2.397657 17 1 0 -1.194829 -2.401619 0.242696 18 1 0 -3.456407 -1.436348 -0.423408 19 1 0 -2.310802 -1.335734 -1.833301 20 1 0 -3.745065 0.833387 -0.497293 21 1 0 -2.599093 0.932557 -1.906973 22 1 0 0.586936 1.101612 -1.894333 23 1 0 0.909242 -1.332096 -1.820979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309081 0.6048073 0.5007536 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 443.7987408303 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) = 0.130523959548 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0028 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=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.80D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.80D-04 Max=1.26D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.77D-04 Max=3.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.92D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.37D-06 Max=3.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.59D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=1.01D-07 Max=1.80D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 14 RMS=2.35D-08 Max=4.20D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.62D-09 Max=9.02D-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 -- -1.50752 -1.44852 -1.42597 -1.37574 -1.18517 Alpha occ. eigenvalues -- -1.17456 -1.12122 -0.96085 -0.87018 -0.84883 Alpha occ. eigenvalues -- -0.81361 -0.78264 -0.66279 -0.65818 -0.64939 Alpha occ. eigenvalues -- -0.63452 -0.63218 -0.60183 -0.57192 -0.55319 Alpha occ. eigenvalues -- -0.54593 -0.52919 -0.52639 -0.50767 -0.50317 Alpha occ. eigenvalues -- -0.47633 -0.46553 -0.45612 -0.44376 -0.42412 Alpha occ. eigenvalues -- -0.41848 -0.41308 -0.36102 -0.32184 Alpha virt. eigenvalues -- -0.05330 -0.04962 0.02996 0.04500 0.04951 Alpha virt. eigenvalues -- 0.06909 0.11020 0.11502 0.11705 0.11931 Alpha virt. eigenvalues -- 0.12111 0.12606 0.13181 0.13565 0.14068 Alpha virt. eigenvalues -- 0.14245 0.14947 0.15283 0.15398 0.15622 Alpha virt. eigenvalues -- 0.15944 0.16001 0.16151 0.17772 0.18905 Alpha virt. eigenvalues -- 0.19948 0.22819 0.23503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.042829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.024281 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148935 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152288 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.675248 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.667811 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.276027 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.251864 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.249655 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205340 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.214683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879987 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851832 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850112 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.887571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896053 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902829 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.898744 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.903586 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862263 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853302 Mulliken charges: 1 1 C -0.042829 2 C -0.148275 3 C -0.156485 4 C -0.024281 5 C -0.148935 6 C -0.152288 7 C 0.324752 8 C 0.332189 9 O -0.276027 10 O -0.251864 11 O -0.249655 12 C -0.205340 13 C -0.214683 14 H 0.120013 15 H 0.148168 16 H 0.149888 17 H 0.112429 18 H 0.103947 19 H 0.097171 20 H 0.101256 21 H 0.096414 22 H 0.137737 23 H 0.146698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077184 2 C -0.000107 3 C -0.006597 4 C 0.088149 5 C 0.052183 6 C 0.045381 7 C 0.324752 8 C 0.332189 9 O -0.276027 10 O -0.251864 11 O -0.249655 12 C -0.067603 13 C -0.067985 APT charges: 1 1 C -0.042829 2 C -0.148275 3 C -0.156485 4 C -0.024281 5 C -0.148935 6 C -0.152288 7 C 0.324752 8 C 0.332189 9 O -0.276027 10 O -0.251864 11 O -0.249655 12 C -0.205340 13 C -0.214683 14 H 0.120013 15 H 0.148168 16 H 0.149888 17 H 0.112429 18 H 0.103947 19 H 0.097171 20 H 0.101256 21 H 0.096414 22 H 0.137737 23 H 0.146698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077184 2 C -0.000107 3 C -0.006597 4 C 0.088149 5 C 0.052183 6 C 0.045381 7 C 0.324752 8 C 0.332189 9 O -0.276027 10 O -0.251864 11 O -0.249655 12 C -0.067603 13 C -0.067985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4780 Y= -0.5901 Z= -1.3413 Tot= 6.6417 N-N= 4.437987408303D+02 E-N=-7.913346583719D+02 KE=-4.625894931677D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.140 -12.160 114.730 -27.173 -0.147 70.474 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 -0.018084662 0.018235099 0.053251126 2 6 0.023757374 0.004704247 -0.063220312 3 6 -0.032755414 -0.028302457 -0.046988174 4 6 -0.011908713 0.013703650 0.045398090 5 6 0.037541169 -0.032110861 -0.013863597 6 6 0.006664172 -0.050836810 -0.005244881 7 6 -0.061890569 0.037700905 0.025410390 8 6 0.009853360 0.073227573 0.012080360 9 8 0.003726695 -0.019510163 -0.026817036 10 8 0.022405315 -0.020007733 0.007226501 11 8 0.008217008 -0.027489672 0.010138831 12 6 -0.051515353 -0.032236866 0.012483091 13 6 0.070294488 0.057451524 -0.004218476 14 1 -0.003565768 -0.017010590 -0.013931672 15 1 0.003736392 -0.002655752 -0.007930149 16 1 -0.002447971 -0.006052679 -0.006581375 17 1 0.007703325 -0.004966937 -0.013036502 18 1 -0.003246365 -0.001673117 0.002909746 19 1 -0.003008172 0.000037321 -0.001370314 20 1 0.003913673 0.002027327 0.001151966 21 1 0.000868179 0.002272417 -0.002218242 22 1 -0.001479103 0.017921403 0.016345574 23 1 -0.008779059 0.015572169 0.019025055 ------------------------------------------------------------------- Cartesian Forces: Max 0.073227573 RMS 0.026567389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068630434 RMS 0.015192876 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 --- -0.09513 -0.01510 0.00135 0.00214 0.00712 Eigenvalues --- 0.00794 0.01022 0.01175 0.01308 0.01661 Eigenvalues --- 0.01715 0.02102 0.02210 0.02336 0.02462 Eigenvalues --- 0.02733 0.03227 0.03372 0.03473 0.03543 Eigenvalues --- 0.03617 0.03748 0.03909 0.04007 0.04418 Eigenvalues --- 0.04516 0.05478 0.06553 0.06667 0.06962 Eigenvalues --- 0.08152 0.09454 0.09854 0.10015 0.10337 Eigenvalues --- 0.11301 0.13774 0.15239 0.15462 0.15833 Eigenvalues --- 0.24897 0.26228 0.26660 0.27825 0.27942 Eigenvalues --- 0.30251 0.31414 0.31982 0.32854 0.33129 Eigenvalues --- 0.33228 0.33971 0.34075 0.34225 0.35329 Eigenvalues --- 0.36555 0.36780 0.37320 0.41041 0.49115 Eigenvalues --- 0.69056 1.20853 1.21655 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 -0.67550 -0.61485 0.18309 0.13236 0.12556 R5 D2 D32 D69 D85 1 -0.07642 0.06892 -0.06552 0.06530 -0.06309 RFO step: Lambda0=1.075875427D-02 Lambda=-1.29111626D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04257011 RMS(Int)= 0.00105595 Iteration 2 RMS(Cart)= 0.00123536 RMS(Int)= 0.00046111 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86466 -0.06061 0.00000 -0.08205 -0.08157 2.78308 R2 2.92722 -0.03551 0.00000 -0.03399 -0.03364 2.89358 R3 4.72432 -0.05901 0.00000 0.15325 0.15277 4.87709 R4 2.10327 -0.00879 0.00000 -0.00479 -0.00479 2.09847 R5 2.53817 0.02617 0.00000 0.03020 0.03065 2.56882 R6 2.07870 -0.00378 0.00000 -0.00066 -0.00066 2.07804 R7 2.85250 -0.05968 0.00000 -0.06268 -0.06279 2.78971 R8 2.07870 -0.00375 0.00000 -0.00110 -0.00110 2.07760 R9 2.91660 -0.03558 0.00000 -0.02115 -0.02150 2.89510 R10 4.51645 -0.06395 0.00000 -0.14498 -0.14468 4.37177 R11 2.10327 -0.00716 0.00000 -0.00160 -0.00160 2.10166 R12 2.92897 -0.00948 0.00000 -0.00573 -0.00572 2.92325 R13 2.10327 0.00271 0.00000 0.00319 0.00319 2.10646 R14 2.10326 0.00270 0.00000 0.00258 0.00258 2.10584 R15 2.10327 0.00243 0.00000 0.00419 0.00419 2.10746 R16 2.10327 0.00265 0.00000 0.00299 0.00299 2.10626 R17 2.70191 -0.03064 0.00000 -0.00684 -0.00688 2.69503 R18 2.28279 0.01843 0.00000 0.00531 0.00531 2.28810 R19 2.87654 -0.01934 0.00000 -0.02112 -0.02091 2.85563 R20 2.70203 -0.03186 0.00000 -0.01974 -0.01987 2.68215 R21 2.28279 0.01821 0.00000 0.00507 0.00507 2.28786 R22 2.86321 -0.01448 0.00000 -0.00104 -0.00119 2.86202 R23 2.91177 -0.06863 0.00000 -0.08763 -0.08796 2.82380 R24 2.10327 -0.01019 0.00000 -0.00809 -0.00809 2.09517 R25 2.10326 -0.01094 0.00000 -0.00653 -0.00653 2.09674 A1 1.85667 0.01723 0.00000 0.04743 0.04548 1.90215 A2 1.90838 -0.01172 0.00000 -0.05086 -0.05035 1.85803 A3 1.93362 0.00405 0.00000 0.02341 0.02217 1.95580 A4 1.86812 -0.01534 0.00000 -0.05293 -0.05228 1.81584 A5 1.97145 0.00662 0.00000 0.02108 0.01964 1.99109 A6 1.92289 -0.00155 0.00000 0.00791 0.00851 1.93139 A7 1.99589 0.00154 0.00000 0.00867 0.00880 2.00469 A8 2.14365 -0.00763 0.00000 -0.00318 -0.00326 2.14039 A9 2.14365 0.00610 0.00000 -0.00549 -0.00556 2.13808 A10 1.99860 -0.00134 0.00000 0.00925 0.00884 2.00744 A11 2.14371 0.00769 0.00000 -0.00533 -0.00513 2.13858 A12 2.14084 -0.00636 0.00000 -0.00392 -0.00371 2.13713 A13 1.86721 0.02006 0.00000 0.03006 0.02882 1.89603 A14 2.04292 -0.01511 0.00000 -0.01201 -0.01135 2.03157 A15 1.93623 0.00287 0.00000 0.00437 0.00457 1.94080 A16 1.97532 -0.01801 0.00000 -0.01886 -0.01822 1.95710 A17 1.97393 0.00433 0.00000 -0.00039 -0.00046 1.97348 A18 1.66608 0.00398 0.00000 -0.00767 -0.00817 1.65790 A19 1.91646 0.00039 0.00000 0.00885 0.00828 1.92474 A20 1.90125 -0.00360 0.00000 -0.00362 -0.00348 1.89777 A21 1.91453 0.00110 0.00000 -0.00223 -0.00208 1.91245 A22 1.90933 0.00178 0.00000 -0.00553 -0.00553 1.90379 A23 1.90861 0.00084 0.00000 0.00427 0.00459 1.91320 A24 1.91361 -0.00053 0.00000 -0.00177 -0.00186 1.91175 A25 1.91428 0.00340 0.00000 0.00622 0.00640 1.92069 A26 1.90933 -0.00321 0.00000 -0.00945 -0.00946 1.89987 A27 1.90863 -0.00101 0.00000 0.00459 0.00446 1.91310 A28 1.90933 0.00012 0.00000 -0.00132 -0.00142 1.90792 A29 1.90863 0.00079 0.00000 0.00240 0.00235 1.91099 A30 1.91359 -0.00007 0.00000 -0.00243 -0.00239 1.91120 A31 2.20421 -0.03251 0.00000 -0.03668 -0.03673 2.16747 A32 1.87477 0.00847 0.00000 0.00267 0.00277 1.87754 A33 2.20421 0.02404 0.00000 0.03401 0.03396 2.23817 A34 2.20424 -0.03306 0.00000 -0.02831 -0.02812 2.17612 A35 1.87506 0.01052 0.00000 0.00617 0.00575 1.88081 A36 2.20385 0.02251 0.00000 0.02204 0.02221 2.22606 A37 1.87561 -0.01529 0.00000 -0.01203 -0.01215 1.86346 A38 1.99445 -0.01211 0.00000 -0.01691 -0.01648 1.97797 A39 1.92470 0.00413 0.00000 -0.03032 -0.03107 1.89363 A40 1.82439 -0.00751 0.00000 -0.01610 -0.01546 1.80893 A41 1.81936 0.00349 0.00000 0.01744 0.01704 1.83640 A42 1.91565 0.00968 0.00000 0.02400 0.02312 1.93877 A43 1.99035 0.00226 0.00000 0.02244 0.02190 2.01226 A44 2.09000 -0.01206 0.00000 -0.03632 -0.03682 2.05317 A45 1.64915 0.01173 0.00000 0.04491 0.04529 1.69444 A46 1.95693 -0.00989 0.00000 -0.03760 -0.03815 1.91878 A47 1.83127 -0.00266 0.00000 0.00148 0.00200 1.83327 A48 1.92094 0.01273 0.00000 0.02486 0.02368 1.94462 A49 1.99866 0.00017 0.00000 0.00926 0.00965 2.00831 D1 1.02585 -0.01555 0.00000 -0.04702 -0.04781 0.97804 D2 -2.11574 -0.01570 0.00000 -0.05390 -0.05472 -2.17046 D3 -0.98589 -0.00096 0.00000 0.01476 0.01505 -0.97084 D4 2.15571 -0.00111 0.00000 0.00788 0.00815 2.16385 D5 -3.10846 0.00611 0.00000 0.02342 0.02388 -3.08459 D6 0.03313 0.00596 0.00000 0.01654 0.01697 0.05010 D7 -0.97438 0.01285 0.00000 0.04780 0.04868 -0.92569 D8 1.11986 0.01310 0.00000 0.04417 0.04501 1.16487 D9 -3.06733 0.01044 0.00000 0.03824 0.03903 -3.02829 D10 1.06444 0.00040 0.00000 -0.01312 -0.01343 1.05101 D11 -3.12450 0.00064 0.00000 -0.01674 -0.01711 3.14157 D12 -1.02851 -0.00202 0.00000 -0.02268 -0.02308 -1.05159 D13 -3.09935 -0.00794 0.00000 -0.02640 -0.02669 -3.12604 D14 -1.00511 -0.00769 0.00000 -0.03002 -0.03037 -1.03548 D15 1.09088 -0.01035 0.00000 -0.03596 -0.03634 1.05454 D16 -1.10320 0.00440 0.00000 0.01186 0.01246 -1.09074 D17 0.93919 0.00390 0.00000 0.00208 0.00283 0.94202 D18 3.08562 0.00430 0.00000 0.00256 0.00337 3.08899 D19 -3.10759 -0.00182 0.00000 0.00970 0.00871 -3.09888 D20 -1.06520 -0.00232 0.00000 -0.00008 -0.00092 -1.06612 D21 1.08123 -0.00192 0.00000 0.00040 -0.00038 1.08086 D22 1.02584 0.00081 0.00000 0.01290 0.01271 1.03855 D23 3.06824 0.00031 0.00000 0.00313 0.00308 3.07131 D24 -1.06852 0.00071 0.00000 0.00360 0.00362 -1.06490 D25 -0.00853 -0.00143 0.00000 0.00757 0.00737 -0.00116 D26 -3.14159 -0.00080 0.00000 0.00712 0.00715 -3.13443 D27 3.13306 -0.00128 0.00000 0.01445 0.01427 -3.13586 D28 0.00001 -0.00066 0.00000 0.01399 0.01405 0.01406 D29 -1.01382 0.01613 0.00000 0.03878 0.03902 -0.97481 D30 1.22321 -0.00268 0.00000 0.03015 0.03048 1.25369 D31 3.10894 -0.00436 0.00000 0.01656 0.01680 3.12574 D32 2.11925 0.01558 0.00000 0.03923 0.03923 2.15847 D33 -1.92691 -0.00323 0.00000 0.03060 0.03069 -1.89622 D34 -0.04117 -0.00491 0.00000 0.01700 0.01701 -0.02417 D35 0.96306 -0.01362 0.00000 -0.03291 -0.03317 0.92989 D36 -1.12753 -0.01383 0.00000 -0.02926 -0.02924 -1.15677 D37 3.06099 -0.01166 0.00000 -0.02353 -0.02361 3.03738 D38 -1.31272 0.00376 0.00000 -0.02722 -0.02754 -1.34026 D39 2.87988 0.00355 0.00000 -0.02356 -0.02361 2.85626 D40 0.78521 0.00573 0.00000 -0.01784 -0.01798 0.76723 D41 3.10011 0.00676 0.00000 -0.00664 -0.00691 3.09320 D42 1.00951 0.00655 0.00000 -0.00298 -0.00298 1.00653 D43 -1.08515 0.00873 0.00000 0.00275 0.00265 -1.08250 D44 0.88750 0.00113 0.00000 0.01445 0.01413 0.90162 D45 -1.03278 0.00034 0.00000 -0.00531 -0.00490 -1.03768 D46 -3.10561 -0.00270 0.00000 -0.02672 -0.02561 -3.13121 D47 3.07137 -0.00023 0.00000 0.02934 0.02842 3.09979 D48 1.15109 -0.00101 0.00000 0.00957 0.00940 1.16049 D49 -0.92173 -0.00405 0.00000 -0.01183 -0.01131 -0.93304 D50 -1.15217 0.00079 0.00000 0.01845 0.01778 -1.13439 D51 -3.07245 0.00001 0.00000 -0.00132 -0.00124 -3.07369 D52 1.13791 -0.00303 0.00000 -0.02272 -0.02195 1.11596 D53 0.00844 0.00120 0.00000 -0.01441 -0.01428 -0.00584 D54 -2.08580 0.00299 0.00000 -0.00582 -0.00571 -2.09151 D55 2.10139 0.00252 0.00000 -0.00351 -0.00336 2.09803 D56 2.09410 -0.00187 0.00000 -0.01686 -0.01693 2.07717 D57 -0.00014 -0.00009 0.00000 -0.00827 -0.00836 -0.00850 D58 -2.09613 -0.00056 0.00000 -0.00596 -0.00601 -2.10214 D59 -2.09308 -0.00092 0.00000 -0.01980 -0.01980 -2.11288 D60 2.09586 0.00086 0.00000 -0.01122 -0.01123 2.08464 D61 -0.00013 0.00040 0.00000 -0.00891 -0.00888 -0.00901 D62 -2.62988 -0.00823 0.00000 -0.02981 -0.02993 -2.65982 D63 0.51171 -0.01047 0.00000 -0.03224 -0.03224 0.47947 D64 1.79051 0.00381 0.00000 -0.01549 -0.01589 1.77463 D65 -0.31162 0.00316 0.00000 0.01958 0.02005 -0.29156 D66 -2.45016 -0.00670 0.00000 -0.03004 -0.03023 -2.48039 D67 -1.35108 0.00158 0.00000 -0.01792 -0.01831 -1.36939 D68 2.82998 0.00092 0.00000 0.01715 0.01763 2.84760 D69 0.69144 -0.00894 0.00000 -0.03247 -0.03266 0.65878 D70 2.62973 0.00601 0.00000 0.01466 0.01524 2.64497 D71 -0.50345 0.00902 0.00000 0.02667 0.02684 -0.47662 D72 -1.52732 -0.00872 0.00000 -0.04741 -0.04744 -1.57476 D73 0.29164 -0.00116 0.00000 -0.00663 -0.00677 0.28487 D74 2.45018 0.00458 0.00000 0.01944 0.02012 2.47030 D75 1.62268 -0.00537 0.00000 -0.03510 -0.03510 1.58758 D76 -2.84154 0.00220 0.00000 0.00569 0.00557 -2.83597 D77 -0.68300 0.00793 0.00000 0.03176 0.03245 -0.65055 D78 -0.00001 -0.00026 0.00000 -0.00243 -0.00249 -0.00250 D79 -2.13652 0.00902 0.00000 0.01954 0.01939 -2.11713 D80 2.03868 -0.00507 0.00000 -0.01778 -0.01757 2.02111 D81 2.14828 -0.01040 0.00000 -0.02857 -0.02871 2.11957 D82 0.01177 -0.00111 0.00000 -0.00660 -0.00683 0.00494 D83 -2.09622 -0.01521 0.00000 -0.04392 -0.04379 -2.14001 D84 -2.04615 0.00497 0.00000 0.02453 0.02482 -2.02133 D85 2.10052 0.01425 0.00000 0.04650 0.04669 2.14722 D86 -0.00747 0.00016 0.00000 0.00918 0.00974 0.00227 Item Value Threshold Converged? Maximum Force 0.068630 0.000450 NO RMS Force 0.015193 0.000300 NO Maximum Displacement 0.177474 0.001800 NO RMS Displacement 0.042770 0.001200 NO Predicted change in Energy=-3.748819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982588 1.442593 0.242142 2 6 0 0.785040 1.046945 1.646924 3 6 0 -0.365135 0.365222 1.892313 4 6 0 -1.220793 0.138706 0.710848 5 6 0 -1.532933 1.492727 0.065642 6 6 0 -0.223576 2.266178 -0.217755 7 6 0 1.909980 -1.726784 -0.820037 8 6 0 -0.056721 -2.773853 -0.317926 9 8 0 1.323297 -2.726763 0.010474 10 8 0 3.069163 -1.727087 -1.169836 11 8 0 -0.756239 -3.756612 -0.214922 12 6 0 0.832169 -0.722031 -1.155187 13 6 0 -0.456261 -1.406400 -0.831923 14 1 0 1.960624 1.944061 0.083691 15 1 0 1.514505 1.278674 2.436490 16 1 0 -0.642177 0.015387 2.897095 17 1 0 -2.133717 -0.436714 0.979816 18 1 0 -2.162602 2.087138 0.767588 19 1 0 -2.087036 1.333051 -0.887918 20 1 0 -0.236188 3.230498 0.342281 21 1 0 -0.141860 2.471360 -1.310237 22 1 0 0.930094 -0.365839 -2.200554 23 1 0 -1.172019 -1.484107 -1.676166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472744 0.000000 3 C 2.387498 1.359361 0.000000 4 C 2.602825 2.392593 1.476253 0.000000 5 C 2.522204 2.841157 2.443716 1.532023 0.000000 6 C 1.531218 2.445580 2.843599 2.526437 1.546918 7 C 3.468895 3.878783 4.112114 3.952898 4.796179 8 C 4.378614 4.378092 3.851502 3.300975 4.531008 9 O 4.189664 4.148320 3.994057 3.895360 5.095605 10 O 4.048993 4.565809 5.054593 5.042011 5.750904 11 O 5.501287 5.377376 4.645742 4.030677 5.313900 12 C 2.580843 3.314109 3.450059 2.904755 3.462554 13 C 3.367590 3.701947 3.250909 2.313440 3.220215 14 H 1.110464 2.151863 3.342604 3.711341 3.522637 15 H 2.263839 1.099651 2.159529 3.429173 3.866991 16 H 3.424259 2.159626 1.099419 2.264880 3.315585 17 H 3.713127 3.341469 2.145608 1.112151 2.217971 18 H 3.253268 3.247125 2.731462 2.164858 1.114690 19 H 3.272862 3.841367 3.410473 2.175521 1.114362 20 H 2.166113 2.740968 3.260219 3.265649 2.185846 21 H 2.175460 3.410704 3.839530 3.269580 2.187658 22 H 3.039728 4.101230 4.354724 3.654742 3.828370 23 H 4.109478 4.612941 4.099405 2.886821 3.467808 6 7 8 9 10 6 C 0.000000 7 C 4.567116 0.000000 8 C 5.043787 2.283941 0.000000 9 O 5.232052 1.426151 1.419335 0.000000 10 O 5.262580 1.210811 3.404794 2.332495 0.000000 11 O 6.046299 3.405157 1.210682 2.331493 4.434471 12 C 3.304961 1.511136 2.387699 2.370427 2.452447 13 C 3.730841 2.387862 1.514514 2.370615 3.556070 14 H 2.228309 3.780792 5.146814 4.714674 4.034540 15 H 3.322816 4.449061 5.145729 4.686751 4.945417 16 H 3.865691 4.833812 4.296391 4.440164 5.774962 17 H 3.519721 4.610340 3.385302 4.258508 5.775467 18 H 2.182378 5.801075 5.407616 5.991523 6.758201 19 H 2.189138 5.034217 4.616680 5.377692 6.002525 20 H 1.115218 5.525546 6.043204 6.166932 6.147316 21 H 1.114582 4.698378 5.338931 5.559806 5.287469 22 H 3.491412 2.172136 3.211950 3.258407 2.736967 23 H 4.134143 3.207891 2.179943 3.258151 4.278204 11 12 13 14 15 11 O 0.000000 12 C 3.551875 0.000000 13 C 2.448300 1.494293 0.000000 14 H 6.322040 3.149012 4.231462 0.000000 15 H 6.127020 4.167558 4.666483 2.485443 0.000000 16 H 4.891384 4.374753 3.995199 4.290640 2.541520 17 H 3.787687 3.665531 2.652650 4.820244 4.286487 18 H 6.090369 4.533998 4.204146 4.182006 4.118247 19 H 5.303642 3.580021 3.188598 4.207245 4.901606 20 H 7.028558 4.359619 4.788320 2.558862 3.355630 21 H 6.353330 3.342232 3.919777 2.577114 4.266615 22 H 4.275955 1.108717 2.208596 3.408138 4.954607 23 H 2.733567 2.206569 1.109547 4.966174 5.635983 16 17 18 19 20 16 H 0.000000 17 H 2.470838 0.000000 18 H 3.337460 2.532923 0.000000 19 H 4.260303 2.573457 1.820730 0.000000 20 H 4.126601 4.177978 2.280181 2.922213 0.000000 21 H 4.897321 4.203418 2.923761 2.292991 1.820990 22 H 5.348213 4.416640 4.938798 3.703014 4.556299 23 H 4.841893 3.012663 4.439254 3.065122 5.213195 21 22 23 21 H 0.000000 22 H 3.160925 0.000000 23 H 4.103760 2.438111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728553 1.279536 0.091571 2 6 0 -1.789478 0.663100 1.427711 3 6 0 -1.570355 -0.678319 1.448747 4 6 0 -1.310333 -1.289179 0.130202 5 6 0 -2.479123 -0.956213 -0.802622 6 6 0 -2.725113 0.570777 -0.829926 7 6 0 1.734947 1.221189 -0.092788 8 6 0 1.979237 -1.047741 0.000301 9 8 0 2.262273 0.156531 0.696096 10 8 0 2.172004 2.350366 -0.090972 11 8 0 2.646288 -2.055788 0.068375 12 6 0 0.577859 0.667436 -0.891559 13 6 0 0.737916 -0.817229 -0.836204 14 1 0 -1.856102 2.381811 0.134611 15 1 0 -1.990013 1.243444 2.339972 16 1 0 -1.593040 -1.266605 2.377255 17 1 0 -1.124189 -2.381725 0.222788 18 1 0 -3.395396 -1.466181 -0.424587 19 1 0 -2.249795 -1.316709 -1.831823 20 1 0 -3.760107 0.784111 -0.473573 21 1 0 -2.605047 0.948244 -1.871750 22 1 0 0.551828 1.103419 -1.910625 23 1 0 0.815313 -1.318824 -1.822868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2430149 0.6191119 0.5115857 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 446.1200360773 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001395 -0.003750 0.000362 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.932625352885E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.012619274 0.024654747 0.051905652 2 6 0.018203543 0.004679374 -0.050813742 3 6 -0.025360236 -0.021821669 -0.038957036 4 6 -0.017325402 0.010057390 0.043807302 5 6 0.033073622 -0.025485179 -0.015199400 6 6 0.004282433 -0.044616656 -0.008379295 7 6 -0.043261942 0.036307575 0.022950755 8 6 0.002598164 0.057289018 0.013580484 9 8 0.004027723 -0.019133720 -0.022381232 10 8 0.015784350 -0.016588239 0.007085029 11 8 0.007531619 -0.020527112 0.008777644 12 6 -0.042976901 -0.034089797 0.002705271 13 6 0.060620075 0.042621419 -0.009422394 14 1 -0.001893826 -0.014922581 -0.014713269 15 1 0.004167587 -0.004532814 -0.006169240 16 1 -0.000024184 -0.006919010 -0.005307267 17 1 0.005543296 -0.004840780 -0.012509053 18 1 -0.003269027 -0.001616200 0.002054856 19 1 -0.002500109 0.000556309 -0.001186497 20 1 0.003286884 0.002120094 0.000527344 21 1 0.000479755 0.002346051 -0.001741921 22 1 0.000619738 0.019973680 0.014856577 23 1 -0.010987887 0.014488103 0.018529432 ------------------------------------------------------------------- Cartesian Forces: Max 0.060620075 RMS 0.022636415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051829011 RMS 0.012248302 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 --- -0.09738 -0.01307 0.00135 0.00214 0.00711 Eigenvalues --- 0.00794 0.01023 0.01176 0.01308 0.01660 Eigenvalues --- 0.01725 0.02100 0.02232 0.02355 0.02465 Eigenvalues --- 0.02731 0.03227 0.03368 0.03476 0.03545 Eigenvalues --- 0.03617 0.03744 0.03911 0.04006 0.04410 Eigenvalues --- 0.04511 0.05501 0.06553 0.06668 0.06962 Eigenvalues --- 0.08099 0.09455 0.09849 0.10007 0.10335 Eigenvalues --- 0.11301 0.13764 0.15214 0.15464 0.16046 Eigenvalues --- 0.24938 0.26234 0.26658 0.27851 0.27952 Eigenvalues --- 0.30272 0.31430 0.32073 0.32875 0.33130 Eigenvalues --- 0.33230 0.33970 0.34076 0.34228 0.35344 Eigenvalues --- 0.36560 0.36802 0.37319 0.41111 0.49230 Eigenvalues --- 0.69188 1.20853 1.21654 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 -0.68742 -0.59326 0.18250 0.13227 0.12518 R5 D2 D32 D69 D85 1 -0.07988 0.07537 -0.06879 0.06799 -0.06785 RFO step: Lambda0=4.064036852D-03 Lambda=-1.04481903D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.04818127 RMS(Int)= 0.00127481 Iteration 2 RMS(Cart)= 0.00146889 RMS(Int)= 0.00064058 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00064058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78308 -0.04659 0.00000 -0.06448 -0.06480 2.71829 R2 2.89358 -0.02617 0.00000 -0.02053 -0.02118 2.87240 R3 4.87709 -0.04464 0.00000 -0.15513 -0.15532 4.72177 R4 2.09847 -0.00631 0.00000 -0.00305 -0.00305 2.09542 R5 2.56882 0.02266 0.00000 0.03041 0.03095 2.59977 R6 2.07804 -0.00262 0.00000 -0.00031 -0.00031 2.07773 R7 2.78971 -0.04625 0.00000 -0.07680 -0.07602 2.71369 R8 2.07760 -0.00264 0.00000 -0.00066 -0.00066 2.07694 R9 2.89510 -0.02645 0.00000 -0.03086 -0.03018 2.86492 R10 4.37177 -0.05125 0.00000 0.12849 0.12841 4.50018 R11 2.10166 -0.00507 0.00000 -0.00503 -0.00503 2.09663 R12 2.92325 -0.00663 0.00000 -0.00544 -0.00540 2.91785 R13 2.10646 0.00228 0.00000 0.00393 0.00393 2.11039 R14 2.10584 0.00218 0.00000 0.00282 0.00282 2.10866 R15 2.10746 0.00206 0.00000 0.00279 0.00279 2.11025 R16 2.10626 0.00217 0.00000 0.00264 0.00264 2.10890 R17 2.69503 -0.02141 0.00000 -0.01442 -0.01457 2.68047 R18 2.28810 0.01307 0.00000 0.00394 0.00394 2.29204 R19 2.85563 -0.01418 0.00000 -0.00563 -0.00573 2.84990 R20 2.68215 -0.02229 0.00000 -0.00537 -0.00546 2.67670 R21 2.28786 0.01306 0.00000 0.00421 0.00421 2.29207 R22 2.86202 -0.01042 0.00000 -0.01485 -0.01467 2.84734 R23 2.82380 -0.05183 0.00000 -0.08522 -0.08565 2.73815 R24 2.09517 -0.00754 0.00000 -0.00590 -0.00590 2.08927 R25 2.09674 -0.00803 0.00000 -0.00781 -0.00781 2.08893 A1 1.90215 0.01523 0.00000 0.03264 0.03113 1.93328 A2 1.85803 -0.01088 0.00000 -0.00804 -0.00738 1.85065 A3 1.95580 0.00371 0.00000 0.01089 0.01089 1.96669 A4 1.81584 -0.01433 0.00000 -0.01752 -0.01691 1.79892 A5 1.99109 0.00541 0.00000 0.00434 0.00384 1.99493 A6 1.93139 -0.00145 0.00000 -0.02507 -0.02557 1.90583 A7 2.00469 0.00163 0.00000 0.01003 0.00966 2.01436 A8 2.14039 -0.00552 0.00000 -0.00209 -0.00193 2.13846 A9 2.13808 0.00389 0.00000 -0.00801 -0.00786 2.13023 A10 2.00744 -0.00073 0.00000 0.00141 0.00206 2.00950 A11 2.13858 0.00518 0.00000 -0.00485 -0.00526 2.13332 A12 2.13713 -0.00445 0.00000 0.00359 0.00318 2.14030 A13 1.89603 0.01746 0.00000 0.05325 0.05030 1.94633 A14 2.03157 -0.01312 0.00000 -0.05606 -0.05569 1.97588 A15 1.94080 0.00313 0.00000 0.02994 0.02819 1.96899 A16 1.95710 -0.01615 0.00000 -0.05997 -0.05957 1.89752 A17 1.97348 0.00387 0.00000 0.02336 0.02126 1.99473 A18 1.65790 0.00261 0.00000 0.00401 0.00521 1.66311 A19 1.92474 0.00068 0.00000 0.00020 0.00105 1.92579 A20 1.89777 -0.00304 0.00000 -0.00700 -0.00710 1.89068 A21 1.91245 0.00101 0.00000 0.00626 0.00586 1.91831 A22 1.90379 0.00102 0.00000 0.00252 0.00213 1.90592 A23 1.91320 0.00094 0.00000 0.00143 0.00131 1.91452 A24 1.91175 -0.00064 0.00000 -0.00353 -0.00339 1.90836 A25 1.92069 0.00320 0.00000 0.00827 0.00769 1.92837 A26 1.89987 -0.00290 0.00000 -0.00231 -0.00228 1.89759 A27 1.91310 -0.00062 0.00000 -0.00306 -0.00278 1.91031 A28 1.90792 -0.00027 0.00000 -0.00463 -0.00461 1.90331 A29 1.91099 0.00086 0.00000 0.00395 0.00427 1.91526 A30 1.91120 -0.00029 0.00000 -0.00232 -0.00241 1.90879 A31 2.16747 -0.02598 0.00000 -0.02769 -0.02750 2.13997 A32 1.87754 0.00605 0.00000 0.00333 0.00290 1.88044 A33 2.23817 0.01993 0.00000 0.02433 0.02451 2.26268 A34 2.17612 -0.02609 0.00000 -0.03508 -0.03509 2.14103 A35 1.88081 0.00745 0.00000 0.00349 0.00350 1.88430 A36 2.22606 0.01858 0.00000 0.03148 0.03147 2.25752 A37 1.86346 -0.01090 0.00000 -0.00957 -0.00977 1.85369 A38 1.97797 -0.01100 0.00000 -0.04828 -0.04853 1.92944 A39 1.89363 0.00246 0.00000 0.04312 0.04317 1.93680 A40 1.80893 -0.00773 0.00000 -0.05011 -0.05040 1.75853 A41 1.83640 0.00342 0.00000 0.00917 0.00969 1.84609 A42 1.93877 0.00876 0.00000 0.02424 0.02217 1.96094 A43 2.01226 0.00338 0.00000 0.02038 0.02065 2.03291 A44 2.05317 -0.01168 0.00000 -0.02477 -0.02442 2.02876 A45 1.69444 0.01062 0.00000 -0.01400 -0.01440 1.68004 A46 1.91878 -0.01028 0.00000 -0.02877 -0.02826 1.89053 A47 1.83327 -0.00135 0.00000 0.01231 0.01187 1.84515 A48 1.94462 0.01114 0.00000 0.02953 0.02834 1.97295 A49 2.00831 0.00157 0.00000 0.02385 0.02333 2.03164 D1 0.97804 -0.01582 0.00000 -0.03994 -0.04018 0.93786 D2 -2.17046 -0.01643 0.00000 -0.05110 -0.05102 -2.22147 D3 -0.97084 -0.00095 0.00000 -0.03070 -0.03107 -1.00191 D4 2.16385 -0.00156 0.00000 -0.04186 -0.04191 2.12195 D5 -3.08459 0.00573 0.00000 -0.00106 -0.00125 -3.08583 D6 0.05010 0.00512 0.00000 -0.01222 -0.01208 0.03802 D7 -0.92569 0.01357 0.00000 0.03278 0.03308 -0.89261 D8 1.16487 0.01338 0.00000 0.03068 0.03066 1.19553 D9 -3.02829 0.01090 0.00000 0.02463 0.02471 -3.00358 D10 1.05101 0.00068 0.00000 0.02890 0.02924 1.08025 D11 3.14157 0.00049 0.00000 0.02680 0.02682 -3.11479 D12 -1.05159 -0.00199 0.00000 0.02075 0.02087 -1.03072 D13 -3.12604 -0.00766 0.00000 -0.01118 -0.01091 -3.13696 D14 -1.03548 -0.00785 0.00000 -0.01328 -0.01334 -1.04882 D15 1.05454 -0.01033 0.00000 -0.01933 -0.01929 1.03526 D16 -1.09074 0.00430 0.00000 -0.00256 -0.00222 -1.09297 D17 0.94202 0.00365 0.00000 0.00834 0.00769 0.94971 D18 3.08899 0.00454 0.00000 0.02615 0.02447 3.11347 D19 -3.09888 -0.00194 0.00000 -0.02810 -0.02661 -3.12549 D20 -1.06612 -0.00258 0.00000 -0.01720 -0.01669 -1.08281 D21 1.08086 -0.00169 0.00000 0.00061 0.00009 1.08095 D22 1.03855 0.00113 0.00000 -0.00899 -0.00810 1.03045 D23 3.07131 0.00048 0.00000 0.00191 0.00181 3.07313 D24 -1.06490 0.00137 0.00000 0.01972 0.01859 -1.04630 D25 -0.00116 -0.00097 0.00000 -0.00816 -0.00769 -0.00886 D26 -3.13443 -0.00098 0.00000 -0.02781 -0.02737 3.12138 D27 -3.13586 -0.00032 0.00000 0.00295 0.00306 -3.13280 D28 0.01406 -0.00033 0.00000 -0.01670 -0.01662 -0.00256 D29 -0.97481 0.01582 0.00000 0.04748 0.04854 -0.92627 D30 1.25369 -0.00158 0.00000 -0.03333 -0.03347 1.22022 D31 3.12574 -0.00366 0.00000 -0.04056 -0.04134 3.08440 D32 2.15847 0.01588 0.00000 0.06707 0.06826 2.22673 D33 -1.89622 -0.00152 0.00000 -0.01374 -0.01376 -1.90997 D34 -0.02417 -0.00360 0.00000 -0.02097 -0.02163 -0.04579 D35 0.92989 -0.01363 0.00000 -0.04910 -0.05022 0.87967 D36 -1.15677 -0.01341 0.00000 -0.04799 -0.04907 -1.20584 D37 3.03738 -0.01139 0.00000 -0.04319 -0.04413 2.99325 D38 -1.34026 0.00227 0.00000 0.02918 0.02934 -1.31092 D39 2.85626 0.00249 0.00000 0.03030 0.03048 2.88675 D40 0.76723 0.00451 0.00000 0.03510 0.03543 0.80266 D41 3.09320 0.00602 0.00000 0.04513 0.04554 3.13874 D42 1.00653 0.00624 0.00000 0.04624 0.04669 1.05322 D43 -1.08250 0.00826 0.00000 0.05104 0.05163 -1.03087 D44 0.90162 0.00143 0.00000 0.01054 0.00916 0.91078 D45 -1.03768 0.00046 0.00000 0.01288 0.01163 -1.02605 D46 -3.13121 -0.00288 0.00000 0.00315 0.00201 -3.12920 D47 3.09979 0.00008 0.00000 -0.01713 -0.01577 3.08402 D48 1.16049 -0.00088 0.00000 -0.01479 -0.01330 1.14719 D49 -0.93304 -0.00423 0.00000 -0.02452 -0.02292 -0.95596 D50 -1.13439 0.00075 0.00000 -0.00742 -0.00745 -1.14184 D51 -3.07369 -0.00022 0.00000 -0.00508 -0.00498 -3.07867 D52 1.11596 -0.00356 0.00000 -0.01481 -0.01460 1.10136 D53 -0.00584 0.00077 0.00000 0.01627 0.01592 0.01008 D54 -2.09151 0.00255 0.00000 0.01693 0.01690 -2.07461 D55 2.09803 0.00255 0.00000 0.02018 0.02007 2.11810 D56 2.07717 -0.00191 0.00000 0.00937 0.00917 2.08634 D57 -0.00850 -0.00014 0.00000 0.01003 0.01015 0.00165 D58 -2.10214 -0.00014 0.00000 0.01328 0.01332 -2.08882 D59 -2.11288 -0.00151 0.00000 0.00746 0.00712 -2.10576 D60 2.08464 0.00027 0.00000 0.00811 0.00810 2.09274 D61 -0.00901 0.00027 0.00000 0.01137 0.01127 0.00227 D62 -2.65982 -0.00823 0.00000 -0.02318 -0.02381 -2.68363 D63 0.47947 -0.01039 0.00000 -0.03540 -0.03553 0.44394 D64 1.77463 0.00362 0.00000 0.04738 0.04722 1.82185 D65 -0.29156 0.00442 0.00000 0.01526 0.01550 -0.27606 D66 -2.48039 -0.00735 0.00000 -0.03071 -0.03150 -2.51189 D67 -1.36939 0.00126 0.00000 0.03443 0.03431 -1.33508 D68 2.84760 0.00206 0.00000 0.00230 0.00259 2.85019 D69 0.65878 -0.00970 0.00000 -0.04366 -0.04441 0.61436 D70 2.64497 0.00644 0.00000 0.03147 0.03176 2.67673 D71 -0.47662 0.00917 0.00000 0.03662 0.03669 -0.43993 D72 -1.57476 -0.00917 0.00000 -0.00039 -0.00021 -1.57497 D73 0.28487 -0.00225 0.00000 -0.02041 -0.02084 0.26403 D74 2.47030 0.00553 0.00000 0.03514 0.03550 2.50579 D75 1.58758 -0.00567 0.00000 0.00595 0.00618 1.59376 D76 -2.83597 0.00125 0.00000 -0.01407 -0.01445 -2.85042 D77 -0.65055 0.00903 0.00000 0.04148 0.04189 -0.60866 D78 -0.00250 -0.00032 0.00000 0.00306 0.00311 0.00061 D79 -2.11713 0.00858 0.00000 0.03147 0.03150 -2.08563 D80 2.02111 -0.00553 0.00000 -0.02981 -0.03001 1.99110 D81 2.11957 -0.01007 0.00000 -0.02604 -0.02586 2.09371 D82 0.00494 -0.00117 0.00000 0.00237 0.00253 0.00747 D83 -2.14001 -0.01528 0.00000 -0.05890 -0.05898 -2.19899 D84 -2.02133 0.00571 0.00000 0.02433 0.02409 -1.99724 D85 2.14722 0.01460 0.00000 0.05274 0.05249 2.19970 D86 0.00227 0.00049 0.00000 -0.00854 -0.00902 -0.00675 Item Value Threshold Converged? Maximum Force 0.051829 0.000450 NO RMS Force 0.012248 0.000300 NO Maximum Displacement 0.192225 0.001800 NO RMS Displacement 0.048408 0.001200 NO Predicted change in Energy=-3.478647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972864 1.396814 0.232975 2 6 0 0.798405 0.993359 1.602626 3 6 0 -0.380077 0.340045 1.880140 4 6 0 -1.262186 0.170823 0.759687 5 6 0 -1.537196 1.489657 0.064373 6 6 0 -0.212509 2.221797 -0.241067 7 6 0 1.893027 -1.653999 -0.771429 8 6 0 -0.046153 -2.738914 -0.321433 9 8 0 1.326248 -2.682266 0.024440 10 8 0 3.066259 -1.636708 -1.078583 11 8 0 -0.708210 -3.749118 -0.210440 12 6 0 0.790339 -0.689584 -1.129701 13 6 0 -0.448789 -1.385951 -0.848376 14 1 0 1.959612 1.867735 0.048296 15 1 0 1.559562 1.176953 2.374508 16 1 0 -0.620451 -0.033679 2.885377 17 1 0 -2.172822 -0.410163 1.012983 18 1 0 -2.158173 2.122060 0.743803 19 1 0 -2.094915 1.309575 -0.885179 20 1 0 -0.205176 3.201114 0.295492 21 1 0 -0.125369 2.400808 -1.339145 22 1 0 0.904940 -0.280159 -2.150278 23 1 0 -1.179025 -1.443849 -1.676227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438455 0.000000 3 C 2.379151 1.375737 0.000000 4 C 2.603061 2.373425 1.436025 0.000000 5 C 2.517428 2.840345 2.440808 1.516052 0.000000 6 C 1.520008 2.435203 2.840527 2.511937 1.544059 7 C 3.341105 3.720596 4.021695 3.953437 4.727321 8 C 4.295347 4.283122 3.799791 3.333786 4.500318 9 O 4.099666 4.034787 3.935674 3.921824 5.060222 10 O 3.912128 4.387402 4.953668 5.038040 5.680872 11 O 5.431688 5.296053 4.604286 4.076024 5.311073 12 C 2.498651 3.209045 3.389565 2.919409 3.404750 13 C 3.306689 3.636484 3.229332 2.381392 3.207313 14 H 1.108849 2.128116 3.341203 3.710198 3.517225 15 H 2.231303 1.099486 2.169565 3.403264 3.876134 16 H 3.408841 2.171039 1.099068 2.229844 3.334522 17 H 3.710649 3.338524 2.128077 1.109487 2.216573 18 H 3.254277 3.279161 2.761968 2.147177 1.116769 19 H 3.266366 3.828899 3.395239 2.166974 1.115853 20 H 2.155733 2.754987 3.275274 3.242747 2.181004 21 H 2.164644 3.389437 3.830851 3.266540 2.189364 22 H 2.914918 3.964528 4.275534 3.656189 3.741785 23 H 4.042901 4.538842 4.058121 2.923655 3.429786 6 7 8 9 10 6 C 0.000000 7 C 4.442563 0.000000 8 C 4.964150 2.267147 0.000000 9 O 5.146660 1.418443 1.416447 0.000000 10 O 5.132234 1.212896 3.387513 2.310301 0.000000 11 O 5.991535 3.386838 1.212910 2.309191 4.411640 12 C 3.204921 1.508103 2.356431 2.364322 2.465658 13 C 3.666129 2.358363 1.506749 2.364952 3.531493 14 H 2.219731 3.616488 5.037956 4.593934 3.843910 15 H 3.327637 4.245280 5.018010 4.524469 4.702197 16 H 3.876628 4.723901 4.234589 4.357707 5.645752 17 H 3.513216 4.611115 3.424393 4.287559 5.772957 18 H 2.183008 5.741670 5.405962 5.978313 6.689105 19 H 2.188717 4.969848 4.572253 5.335406 5.946067 20 H 1.116696 5.395636 5.974095 6.085465 5.999574 21 H 1.115981 4.564831 5.240110 5.459322 5.153244 22 H 3.339696 2.182883 3.208540 3.267571 2.767681 23 H 4.053493 3.209413 2.189991 3.271444 4.291482 11 12 13 14 15 11 O 0.000000 12 C 3.528660 0.000000 13 C 2.461467 1.448968 0.000000 14 H 6.223605 3.048730 4.146190 0.000000 15 H 6.007572 4.044149 4.581368 2.459366 0.000000 16 H 4.836969 4.305971 3.974798 4.280319 2.545403 17 H 3.845838 3.667355 2.718291 4.816270 4.278245 18 H 6.122394 4.484315 4.214637 4.183846 4.168210 19 H 5.288535 3.518682 3.158630 4.197870 4.898811 20 H 6.986754 4.261426 4.733808 2.554469 3.396150 21 H 6.279751 3.230002 3.832101 2.560528 4.257702 22 H 4.289394 1.105595 2.179520 3.249540 4.798478 23 H 2.772087 2.178532 1.105412 4.877665 5.547695 16 17 18 19 20 16 H 0.000000 17 H 2.461190 0.000000 18 H 3.405604 2.546533 0.000000 19 H 4.265614 2.562535 1.821460 0.000000 20 H 4.164594 4.174656 2.275860 2.922844 0.000000 21 H 4.900859 4.198349 2.923810 2.296952 1.821783 22 H 5.267390 4.415398 4.850673 3.623101 4.396977 23 H 4.807163 3.047620 4.419388 3.007650 5.139235 21 22 23 21 H 0.000000 22 H 2.984470 0.000000 23 H 4.000651 2.433477 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665785 1.265062 0.087551 2 6 0 -1.690295 0.690475 1.406036 3 6 0 -1.520886 -0.673772 1.458787 4 6 0 -1.356580 -1.317701 0.185788 5 6 0 -2.478925 -0.958507 -0.768011 6 6 0 -2.668930 0.572908 -0.820769 7 6 0 1.669249 1.209914 -0.106075 8 6 0 1.958756 -1.037172 -0.023929 9 8 0 2.241419 0.166917 0.666428 10 8 0 2.089836 2.347302 -0.082193 11 8 0 2.655915 -2.025205 0.070477 12 6 0 0.534520 0.620277 -0.905508 13 6 0 0.723922 -0.815486 -0.858396 14 1 0 -1.749621 2.370652 0.101290 15 1 0 -1.817970 1.298123 2.313413 16 1 0 -1.502040 -1.225789 2.408983 17 1 0 -1.165410 -2.406857 0.276094 18 1 0 -3.419735 -1.432800 -0.397747 19 1 0 -2.247766 -1.344147 -1.789273 20 1 0 -3.700039 0.824459 -0.473573 21 1 0 -2.532771 0.933694 -1.868008 22 1 0 0.448129 1.073366 -1.910291 23 1 0 0.759584 -1.338809 -1.831430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538892 0.6382793 0.5254277 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 448.7763868219 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004065 -0.004648 -0.000719 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.588188876898E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0013 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 -0.003928236 0.028924115 0.044501834 2 6 0.016440676 0.003569874 -0.037690341 3 6 -0.021507001 -0.016622594 -0.027568399 4 6 -0.022800758 0.012503874 0.044224884 5 6 0.028525781 -0.020793166 -0.017053673 6 6 -0.000240193 -0.037868271 -0.010825093 7 6 -0.027921336 0.031154144 0.021146618 8 6 -0.004734023 0.041785564 0.017050778 9 8 0.004889897 -0.017239306 -0.018886794 10 8 0.010817246 -0.012464022 0.006218116 11 8 0.006951385 -0.014287935 0.006958858 12 6 -0.027699874 -0.030278649 -0.008035632 13 6 0.047537686 0.025588349 -0.015167980 14 1 -0.001347119 -0.012614655 -0.014434157 15 1 0.004066159 -0.006645660 -0.004814619 16 1 0.001602710 -0.007631718 -0.004334649 17 1 0.004060507 -0.005571609 -0.012887142 18 1 -0.002958698 -0.001143226 0.001297577 19 1 -0.002274378 0.000825609 -0.000824415 20 1 0.003177002 0.001877990 -0.000017926 21 1 -0.000201799 0.002345985 -0.001378333 22 1 0.001433223 0.021336554 0.014063648 23 1 -0.013888857 0.013248754 0.018456840 ------------------------------------------------------------------- Cartesian Forces: Max 0.047537686 RMS 0.018783519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036112351 RMS 0.009425223 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10168 -0.01311 0.00135 0.00214 0.00713 Eigenvalues --- 0.00795 0.01027 0.01186 0.01298 0.01663 Eigenvalues --- 0.01697 0.02082 0.02189 0.02334 0.02433 Eigenvalues --- 0.02728 0.03158 0.03328 0.03481 0.03523 Eigenvalues --- 0.03617 0.03717 0.03919 0.04002 0.04373 Eigenvalues --- 0.04480 0.05355 0.06549 0.06668 0.06961 Eigenvalues --- 0.07940 0.09454 0.09842 0.09993 0.10328 Eigenvalues --- 0.11299 0.13744 0.15159 0.15458 0.16663 Eigenvalues --- 0.25064 0.26254 0.26651 0.27900 0.28003 Eigenvalues --- 0.30332 0.31469 0.32326 0.32943 0.33130 Eigenvalues --- 0.33242 0.33970 0.34076 0.34231 0.35398 Eigenvalues --- 0.36567 0.36887 0.37321 0.41348 0.49602 Eigenvalues --- 0.69669 1.20852 1.21651 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 0.66639 0.59439 -0.17519 -0.13063 -0.12416 R5 D2 D32 D85 D69 1 0.08739 -0.08680 0.08259 0.07938 -0.07699 RFO step: Lambda0=4.508478151D-04 Lambda=-8.26711352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.05323574 RMS(Int)= 0.00153821 Iteration 2 RMS(Cart)= 0.00208567 RMS(Int)= 0.00065640 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00065640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71829 -0.03164 0.00000 -0.03637 -0.03669 2.68160 R2 2.87240 -0.01708 0.00000 -0.01408 -0.01478 2.85762 R3 4.72177 -0.03368 0.00000 -0.20999 -0.21042 4.51135 R4 2.09542 -0.00415 0.00000 -0.00275 -0.00275 2.09267 R5 2.59977 0.02261 0.00000 0.02917 0.02969 2.62946 R6 2.07773 -0.00167 0.00000 -0.00078 -0.00078 2.07695 R7 2.71369 -0.03112 0.00000 -0.04843 -0.04766 2.66604 R8 2.07694 -0.00172 0.00000 -0.00103 -0.00103 2.07591 R9 2.86492 -0.01679 0.00000 -0.02166 -0.02096 2.84397 R10 4.50018 -0.03611 0.00000 0.09748 0.09766 4.59784 R11 2.09663 -0.00336 0.00000 -0.00491 -0.00491 2.09172 R12 2.91785 -0.00332 0.00000 -0.00553 -0.00553 2.91232 R13 2.11039 0.00179 0.00000 0.00362 0.00362 2.11400 R14 2.10866 0.00171 0.00000 0.00242 0.00242 2.11108 R15 2.11025 0.00166 0.00000 0.00261 0.00261 2.11286 R16 2.10890 0.00172 0.00000 0.00227 0.00227 2.11116 R17 2.68047 -0.01274 0.00000 -0.01042 -0.01066 2.66981 R18 2.29204 0.00871 0.00000 0.00273 0.00273 2.29477 R19 2.84990 -0.00867 0.00000 -0.00264 -0.00273 2.84717 R20 2.67670 -0.01345 0.00000 -0.00065 -0.00079 2.67591 R21 2.29207 0.00874 0.00000 0.00301 0.00301 2.29508 R22 2.84734 -0.00606 0.00000 -0.01344 -0.01323 2.83412 R23 2.73815 -0.03185 0.00000 -0.03463 -0.03494 2.70321 R24 2.08927 -0.00493 0.00000 -0.00534 -0.00534 2.08393 R25 2.08893 -0.00534 0.00000 -0.00746 -0.00746 2.08146 A1 1.93328 0.01303 0.00000 0.02936 0.02794 1.96122 A2 1.85065 -0.00873 0.00000 -0.00173 -0.00115 1.84950 A3 1.96669 0.00331 0.00000 0.01233 0.01234 1.97903 A4 1.79892 -0.01313 0.00000 -0.01877 -0.01832 1.78060 A5 1.99493 0.00473 0.00000 0.00545 0.00478 1.99971 A6 1.90583 -0.00227 0.00000 -0.03216 -0.03252 1.87331 A7 2.01436 0.00115 0.00000 0.00840 0.00798 2.02233 A8 2.13846 -0.00343 0.00000 -0.00158 -0.00139 2.13707 A9 2.13023 0.00227 0.00000 -0.00701 -0.00683 2.12340 A10 2.00950 -0.00031 0.00000 0.00267 0.00326 2.01276 A11 2.13332 0.00306 0.00000 -0.00526 -0.00565 2.12768 A12 2.14030 -0.00276 0.00000 0.00238 0.00197 2.14227 A13 1.94633 0.01440 0.00000 0.04754 0.04417 1.99049 A14 1.97588 -0.01117 0.00000 -0.05437 -0.05387 1.92200 A15 1.96899 0.00267 0.00000 0.02850 0.02686 1.99585 A16 1.89752 -0.01514 0.00000 -0.06498 -0.06439 1.83313 A17 1.99473 0.00325 0.00000 0.02090 0.01877 2.01350 A18 1.66311 0.00206 0.00000 0.00701 0.00794 1.67105 A19 1.92579 0.00166 0.00000 0.00465 0.00555 1.93134 A20 1.89068 -0.00281 0.00000 -0.00877 -0.00880 1.88187 A21 1.91831 0.00075 0.00000 0.00553 0.00502 1.92332 A22 1.90592 0.00025 0.00000 0.00176 0.00130 1.90722 A23 1.91452 0.00070 0.00000 0.00040 0.00032 1.91484 A24 1.90836 -0.00060 0.00000 -0.00377 -0.00362 1.90474 A25 1.92837 0.00318 0.00000 0.00948 0.00888 1.93725 A26 1.89759 -0.00271 0.00000 -0.00397 -0.00401 1.89358 A27 1.91031 -0.00027 0.00000 -0.00180 -0.00145 1.90886 A28 1.90331 -0.00065 0.00000 -0.00415 -0.00407 1.89924 A29 1.91526 0.00080 0.00000 0.00325 0.00350 1.91876 A30 1.90879 -0.00041 0.00000 -0.00299 -0.00309 1.90570 A31 2.13997 -0.01925 0.00000 -0.02375 -0.02355 2.11641 A32 1.88044 0.00351 0.00000 0.00295 0.00253 1.88297 A33 2.26268 0.01571 0.00000 0.02062 0.02079 2.28347 A34 2.14103 -0.01932 0.00000 -0.03194 -0.03197 2.10907 A35 1.88430 0.00449 0.00000 0.00334 0.00340 1.88770 A36 2.25752 0.01476 0.00000 0.02846 0.02842 2.28595 A37 1.85369 -0.00557 0.00000 0.00157 0.00129 1.85498 A38 1.92944 -0.00978 0.00000 -0.04584 -0.04588 1.88356 A39 1.93680 0.00223 0.00000 0.04269 0.04253 1.97933 A40 1.75853 -0.00865 0.00000 -0.05689 -0.05690 1.70164 A41 1.84609 0.00277 0.00000 0.00416 0.00464 1.85073 A42 1.96094 0.00772 0.00000 0.02685 0.02463 1.98557 A43 2.03291 0.00442 0.00000 0.02447 0.02468 2.05759 A44 2.02876 -0.01025 0.00000 -0.02297 -0.02271 2.00605 A45 1.68004 0.00804 0.00000 -0.01648 -0.01665 1.66339 A46 1.89053 -0.01021 0.00000 -0.03348 -0.03292 1.85761 A47 1.84515 -0.00060 0.00000 0.00773 0.00712 1.85226 A48 1.97295 0.00968 0.00000 0.03292 0.03170 2.00465 A49 2.03164 0.00276 0.00000 0.02619 0.02540 2.05704 D1 0.93786 -0.01558 0.00000 -0.04274 -0.04286 0.89500 D2 -2.22147 -0.01645 0.00000 -0.05468 -0.05450 -2.27597 D3 -1.00191 -0.00172 0.00000 -0.03338 -0.03362 -1.03552 D4 2.12195 -0.00259 0.00000 -0.04532 -0.04526 2.07669 D5 -3.08583 0.00479 0.00000 0.00008 -0.00005 -3.08588 D6 0.03802 0.00392 0.00000 -0.01187 -0.01169 0.02633 D7 -0.89261 0.01321 0.00000 0.03414 0.03443 -0.85818 D8 1.19553 0.01264 0.00000 0.03229 0.03228 1.22781 D9 -3.00358 0.01036 0.00000 0.02524 0.02532 -2.97826 D10 1.08025 0.00188 0.00000 0.03471 0.03495 1.11520 D11 -3.11479 0.00131 0.00000 0.03286 0.03280 -3.08200 D12 -1.03072 -0.00097 0.00000 0.02581 0.02584 -1.00488 D13 -3.13696 -0.00685 0.00000 -0.01339 -0.01317 3.13306 D14 -1.04882 -0.00742 0.00000 -0.01524 -0.01533 -1.06414 D15 1.03526 -0.00970 0.00000 -0.02229 -0.02228 1.01298 D16 -1.09297 0.00435 0.00000 0.00398 0.00431 -1.08866 D17 0.94971 0.00307 0.00000 0.00695 0.00638 0.95609 D18 3.11347 0.00425 0.00000 0.02297 0.02127 3.13473 D19 -3.12549 -0.00094 0.00000 -0.01988 -0.01835 3.13934 D20 -1.08281 -0.00222 0.00000 -0.01692 -0.01628 -1.09909 D21 1.08095 -0.00104 0.00000 -0.00090 -0.00139 1.07955 D22 1.03045 0.00193 0.00000 -0.00008 0.00072 1.03117 D23 3.07313 0.00065 0.00000 0.00289 0.00279 3.07592 D24 -1.04630 0.00183 0.00000 0.01891 0.01768 -1.02862 D25 -0.00886 -0.00057 0.00000 -0.00799 -0.00740 -0.01626 D26 3.12138 -0.00134 0.00000 -0.02899 -0.02846 3.09293 D27 -3.13280 0.00036 0.00000 0.00383 0.00408 -3.12872 D28 -0.00256 -0.00042 0.00000 -0.01716 -0.01698 -0.01954 D29 -0.92627 0.01582 0.00000 0.05354 0.05448 -0.87179 D30 1.22022 -0.00148 0.00000 -0.03648 -0.03651 1.18370 D31 3.08440 -0.00376 0.00000 -0.04242 -0.04313 3.04127 D32 2.22673 0.01656 0.00000 0.07469 0.07579 2.30251 D33 -1.90997 -0.00075 0.00000 -0.01534 -0.01520 -1.92518 D34 -0.04579 -0.00303 0.00000 -0.02128 -0.02182 -0.06761 D35 0.87967 -0.01363 0.00000 -0.05338 -0.05444 0.82523 D36 -1.20584 -0.01319 0.00000 -0.05289 -0.05387 -1.25971 D37 2.99325 -0.01120 0.00000 -0.04627 -0.04710 2.94616 D38 -1.31092 0.00163 0.00000 0.03031 0.03030 -1.28062 D39 2.88675 0.00207 0.00000 0.03080 0.03087 2.91761 D40 0.80266 0.00406 0.00000 0.03742 0.03764 0.84030 D41 3.13874 0.00608 0.00000 0.04836 0.04861 -3.09584 D42 1.05322 0.00652 0.00000 0.04885 0.04918 1.10240 D43 -1.03087 0.00851 0.00000 0.05547 0.05595 -0.97492 D44 0.91078 0.00061 0.00000 0.00394 0.00254 0.91333 D45 -1.02605 -0.00013 0.00000 0.01143 0.01013 -1.01592 D46 -3.12920 -0.00349 0.00000 0.00076 -0.00049 -3.12969 D47 3.08402 0.00000 0.00000 -0.02175 -0.02024 3.06378 D48 1.14719 -0.00075 0.00000 -0.01426 -0.01265 1.13454 D49 -0.95596 -0.00411 0.00000 -0.02492 -0.02328 -0.97924 D50 -1.14184 0.00014 0.00000 -0.01432 -0.01429 -1.15613 D51 -3.07867 -0.00060 0.00000 -0.00683 -0.00670 -3.08537 D52 1.10136 -0.00396 0.00000 -0.01750 -0.01733 1.08403 D53 0.01008 0.00060 0.00000 0.01631 0.01582 0.02589 D54 -2.07461 0.00240 0.00000 0.01802 0.01791 -2.05670 D55 2.11810 0.00282 0.00000 0.02225 0.02206 2.14016 D56 2.08634 -0.00169 0.00000 0.00945 0.00917 2.09551 D57 0.00165 0.00011 0.00000 0.01116 0.01126 0.01291 D58 -2.08882 0.00053 0.00000 0.01539 0.01542 -2.07341 D59 -2.10576 -0.00186 0.00000 0.00617 0.00573 -2.10002 D60 2.09274 -0.00005 0.00000 0.00787 0.00783 2.10056 D61 0.00227 0.00036 0.00000 0.01210 0.01198 0.01424 D62 -2.68363 -0.00792 0.00000 -0.02622 -0.02685 -2.71048 D63 0.44394 -0.00994 0.00000 -0.03749 -0.03767 0.40627 D64 1.82185 0.00427 0.00000 0.04790 0.04778 1.86963 D65 -0.27606 0.00527 0.00000 0.01921 0.01936 -0.25670 D66 -2.51189 -0.00770 0.00000 -0.03346 -0.03432 -2.54622 D67 -1.33508 0.00167 0.00000 0.03508 0.03505 -1.30003 D68 2.85019 0.00268 0.00000 0.00639 0.00663 2.85683 D69 0.61436 -0.01030 0.00000 -0.04628 -0.04705 0.56731 D70 2.67673 0.00650 0.00000 0.03417 0.03452 2.71126 D71 -0.43993 0.00907 0.00000 0.03897 0.03910 -0.40083 D72 -1.57497 -0.00848 0.00000 -0.00025 -0.00018 -1.57515 D73 0.26403 -0.00361 0.00000 -0.02518 -0.02541 0.23862 D74 2.50579 0.00624 0.00000 0.03750 0.03794 2.54373 D75 1.59376 -0.00502 0.00000 0.00616 0.00624 1.60000 D76 -2.85042 -0.00016 0.00000 -0.01877 -0.01899 -2.86941 D77 -0.60866 0.00970 0.00000 0.04391 0.04436 -0.56430 D78 0.00061 -0.00016 0.00000 0.00327 0.00344 0.00405 D79 -2.08563 0.00795 0.00000 0.03216 0.03226 -2.05337 D80 1.99110 -0.00638 0.00000 -0.03664 -0.03677 1.95434 D81 2.09371 -0.00903 0.00000 -0.02600 -0.02581 2.06790 D82 0.00747 -0.00091 0.00000 0.00290 0.00301 0.01048 D83 -2.19899 -0.01524 0.00000 -0.06590 -0.06602 -2.26500 D84 -1.99724 0.00653 0.00000 0.03008 0.02990 -1.96734 D85 2.19970 0.01465 0.00000 0.05897 0.05872 2.25842 D86 -0.00675 0.00032 0.00000 -0.00983 -0.01030 -0.01705 Item Value Threshold Converged? Maximum Force 0.036112 0.000450 NO RMS Force 0.009425 0.000300 NO Maximum Displacement 0.212276 0.001800 NO RMS Displacement 0.054506 0.001200 NO Predicted change in Energy=-2.993453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967653 1.341326 0.214550 2 6 0 0.813468 0.930728 1.564111 3 6 0 -0.392687 0.311121 1.876214 4 6 0 -1.306046 0.195540 0.807201 5 6 0 -1.540007 1.480140 0.058885 6 6 0 -0.201233 2.167769 -0.272688 7 6 0 1.880648 -1.570097 -0.719660 8 6 0 -0.041317 -2.697616 -0.322532 9 8 0 1.327148 -2.628611 0.034793 10 8 0 3.066268 -1.534336 -0.979747 11 8 0 -0.664831 -3.732864 -0.202059 12 6 0 0.759617 -0.639029 -1.102313 13 6 0 -0.452418 -1.358703 -0.858776 14 1 0 1.962163 1.778036 -0.001212 15 1 0 1.604577 1.064621 2.315229 16 1 0 -0.598827 -0.086149 2.879425 17 1 0 -2.216606 -0.386844 1.045760 18 1 0 -2.148055 2.152427 0.714444 19 1 0 -2.104459 1.279881 -0.884131 20 1 0 -0.170136 3.161852 0.238120 21 1 0 -0.113685 2.319030 -1.376113 22 1 0 0.890504 -0.168693 -2.091127 23 1 0 -1.201536 -1.393178 -1.665530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419041 0.000000 3 C 2.381801 1.391450 0.000000 4 C 2.614148 2.367647 1.410805 0.000000 5 C 2.516319 2.847174 2.446555 1.504962 0.000000 6 C 1.512185 2.435922 2.846327 2.505286 1.541133 7 C 3.191034 3.550860 3.930089 3.950164 4.648758 8 C 4.197563 4.177913 3.743053 3.353534 4.454795 9 O 3.990232 3.907886 3.871781 3.937786 5.010288 10 O 3.754992 4.197959 4.850422 5.030188 5.602106 11 O 5.346586 5.201328 4.554898 4.106352 5.292394 12 C 2.387303 3.094649 3.331999 2.934232 3.335795 13 C 3.234005 3.565717 3.205004 2.433070 3.175527 14 H 1.107392 2.118411 3.349909 3.720083 3.515330 15 H 2.212484 1.099072 2.179349 3.391339 3.892577 16 H 3.404865 2.181438 1.098522 2.207628 3.360734 17 H 3.717121 3.344553 2.122142 1.106888 2.217507 18 H 3.258131 3.314378 2.796683 2.132367 1.118683 19 H 3.263243 3.824931 3.389419 2.161912 1.117134 20 H 2.146959 2.775544 3.295383 3.226942 2.176426 21 H 2.157639 3.381111 3.832385 3.270748 2.190285 22 H 2.757219 3.817777 4.197213 3.654833 3.639860 23 H 3.964543 4.459973 4.012832 2.940977 3.368104 6 7 8 9 10 6 C 0.000000 7 C 4.301820 0.000000 8 C 4.868268 2.263395 0.000000 9 O 5.043387 1.412803 1.416029 0.000000 10 O 4.988194 1.214339 3.382637 2.291564 0.000000 11 O 5.919238 3.380079 1.214505 2.289860 4.399935 12 C 3.080523 1.506658 2.342506 2.360834 2.477344 13 C 3.583656 2.346751 1.499751 2.361777 3.525143 14 H 2.214921 3.425318 4.914126 4.452311 3.626070 15 H 3.342933 4.028462 4.880694 4.349404 4.443870 16 H 3.895388 4.615551 4.169306 4.273807 5.515739 17 H 3.510852 4.615657 3.455977 4.313441 5.773056 18 H 2.182838 5.669593 5.388561 5.949562 6.606941 19 H 2.187345 4.902092 4.515798 5.281729 5.887732 20 H 1.118076 5.245417 5.887639 5.984369 5.831955 21 H 1.117180 4.419683 5.126598 5.342828 5.011750 22 H 3.155576 2.196643 3.223612 3.280456 2.798946 23 H 3.952336 3.228904 2.202569 3.288106 4.324855 11 12 13 14 15 11 O 0.000000 12 C 3.522971 0.000000 13 C 2.472456 1.430479 0.000000 14 H 6.108310 2.915603 4.050277 0.000000 15 H 5.873910 3.911006 4.491997 2.450046 0.000000 16 H 4.774770 4.243264 3.951579 4.281580 2.549036 17 H 3.893701 3.679093 2.772026 4.821303 4.280157 18 H 6.138125 4.421243 4.204549 4.188822 4.222332 19 H 5.259787 3.454382 3.113198 4.191076 4.902978 20 H 6.926442 4.136170 4.660288 2.553219 3.444178 21 H 6.189312 3.096407 3.729356 2.547974 4.260513 22 H 4.323305 1.102770 2.176753 3.050565 4.631084 23 H 2.811393 2.175333 1.101462 4.778654 5.455409 16 17 18 19 20 16 H 0.000000 17 H 2.463728 0.000000 18 H 3.478286 2.561712 0.000000 19 H 4.277537 2.552455 1.821724 0.000000 20 H 4.208299 4.175353 2.271121 2.922819 0.000000 21 H 4.912215 4.196368 2.921788 2.298926 1.821891 22 H 5.189539 4.420609 4.742538 3.539069 4.200343 23 H 4.767410 3.064991 4.373956 2.927644 5.043409 21 22 23 21 H 0.000000 22 H 2.776401 0.000000 23 H 3.879132 2.461123 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585867 1.254977 0.079539 2 6 0 -1.578425 0.715074 1.391837 3 6 0 -1.466588 -0.669180 1.478242 4 6 0 -1.396471 -1.347171 0.243015 5 6 0 -2.472314 -0.955190 -0.733623 6 6 0 -2.599879 0.578478 -0.815354 7 6 0 1.598685 1.202974 -0.116983 8 6 0 1.929402 -1.035206 -0.052681 9 8 0 2.215555 0.173116 0.627918 10 8 0 2.003976 2.346580 -0.066744 11 8 0 2.653281 -2.003155 0.066048 12 6 0 0.478969 0.588842 -0.916420 13 6 0 0.697092 -0.824467 -0.881085 14 1 0 -1.619859 2.361669 0.059668 15 1 0 -1.628647 1.346965 2.289696 16 1 0 -1.405603 -1.187549 2.444846 17 1 0 -1.207509 -2.434403 0.329174 18 1 0 -3.438235 -1.387273 -0.370646 19 1 0 -2.243637 -1.368749 -1.745880 20 1 0 -3.623963 0.873720 -0.477453 21 1 0 -2.448853 0.917686 -1.869024 22 1 0 0.323599 1.062406 -1.900137 23 1 0 0.682588 -1.371575 -1.836952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576839 0.6621664 0.5417368 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 451.4945128695 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003281 -0.005421 0.000100 Ang= 0.73 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) = 0.296539238956E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0006 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 0.000918243 0.027367696 0.034797232 2 6 0.007865739 -0.000950376 -0.025086283 3 6 -0.009896309 -0.009394891 -0.019497523 4 6 -0.023974507 0.010528207 0.036752724 5 6 0.024030304 -0.017245098 -0.016366292 6 6 -0.002861161 -0.031340185 -0.010509720 7 6 -0.020603672 0.025624360 0.018272954 8 6 -0.007061762 0.031411146 0.017062179 9 8 0.004923339 -0.015160692 -0.015661223 10 8 0.007969010 -0.008921598 0.005337911 11 8 0.005570177 -0.009869036 0.005639841 12 6 -0.017617384 -0.025245759 -0.011947055 13 6 0.039025227 0.018724578 -0.015072840 14 1 -0.001122650 -0.010638922 -0.013377890 15 1 0.003400317 -0.007241228 -0.003852561 16 1 0.002132962 -0.007278515 -0.003646913 17 1 0.002501462 -0.005162775 -0.011811919 18 1 -0.002646695 -0.000620604 0.000579402 19 1 -0.001975958 0.000824107 -0.000476842 20 1 0.002889936 0.001743170 -0.000488449 21 1 -0.000603645 0.002124513 -0.001058520 22 1 0.001037591 0.019456023 0.012992097 23 1 -0.013900562 0.011265878 0.017419694 ------------------------------------------------------------------- Cartesian Forces: Max 0.039025227 RMS 0.015266624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028655299 RMS 0.007380809 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 --- -0.10097 -0.00721 0.00135 0.00214 0.00714 Eigenvalues --- 0.00794 0.01026 0.01202 0.01335 0.01654 Eigenvalues --- 0.01688 0.02088 0.02197 0.02362 0.02450 Eigenvalues --- 0.02725 0.03162 0.03314 0.03470 0.03500 Eigenvalues --- 0.03616 0.03713 0.03905 0.03995 0.04375 Eigenvalues --- 0.04456 0.05302 0.06545 0.06665 0.06959 Eigenvalues --- 0.07937 0.09449 0.09840 0.09985 0.10314 Eigenvalues --- 0.11288 0.13703 0.15153 0.15434 0.16629 Eigenvalues --- 0.25138 0.26255 0.26639 0.27867 0.27992 Eigenvalues --- 0.30339 0.31466 0.32369 0.32922 0.33130 Eigenvalues --- 0.33241 0.33967 0.34074 0.34226 0.35406 Eigenvalues --- 0.36569 0.37043 0.37329 0.41703 0.49602 Eigenvalues --- 0.69627 1.20853 1.21662 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 0.68638 0.57989 -0.17631 -0.12746 -0.11851 R5 D2 D32 D85 D69 1 0.08651 -0.08494 0.07966 0.07665 -0.07528 RFO step: Lambda0=4.980704543D-04 Lambda=-6.56914650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.05151075 RMS(Int)= 0.00253881 Iteration 2 RMS(Cart)= 0.00396256 RMS(Int)= 0.00058412 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00058412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68160 -0.01978 0.00000 -0.03503 -0.03455 2.64705 R2 2.85762 -0.01126 0.00000 -0.01907 -0.01872 2.83890 R3 4.51135 -0.02744 0.00000 0.08778 0.08776 4.59911 R4 2.09267 -0.00260 0.00000 -0.00336 -0.00336 2.08931 R5 2.62946 0.01417 0.00000 0.01900 0.01927 2.64872 R6 2.07695 -0.00107 0.00000 0.00003 0.00003 2.07698 R7 2.66604 -0.01827 0.00000 -0.01774 -0.01799 2.64805 R8 2.07591 -0.00110 0.00000 -0.00018 -0.00018 2.07573 R9 2.84397 -0.01053 0.00000 -0.00630 -0.00669 2.83728 R10 4.59784 -0.02866 0.00000 -0.22869 -0.22878 4.36906 R11 2.09172 -0.00189 0.00000 0.00025 0.00025 2.09197 R12 2.91232 -0.00232 0.00000 -0.00629 -0.00635 2.90597 R13 2.11400 0.00141 0.00000 0.00242 0.00242 2.11642 R14 2.11108 0.00125 0.00000 0.00170 0.00170 2.11277 R15 2.11286 0.00141 0.00000 0.00380 0.00380 2.11666 R16 2.11116 0.00129 0.00000 0.00212 0.00212 2.11328 R17 2.66981 -0.00783 0.00000 0.00265 0.00260 2.67242 R18 2.29477 0.00637 0.00000 0.00243 0.00243 2.29720 R19 2.84717 -0.00618 0.00000 -0.01657 -0.01628 2.83089 R20 2.67591 -0.00892 0.00000 -0.00997 -0.01017 2.66574 R21 2.29508 0.00611 0.00000 0.00211 0.00211 2.29720 R22 2.83412 -0.00391 0.00000 0.00106 0.00086 2.83498 R23 2.70321 -0.02198 0.00000 -0.01768 -0.01772 2.68549 R24 2.08393 -0.00323 0.00000 -0.00680 -0.00680 2.07713 R25 2.08146 -0.00366 0.00000 -0.00462 -0.00462 2.07685 A1 1.96122 0.01047 0.00000 0.04144 0.03911 2.00032 A2 1.84950 -0.00701 0.00000 -0.04730 -0.04658 1.80292 A3 1.97903 0.00310 0.00000 0.02639 0.02494 2.00396 A4 1.78060 -0.01087 0.00000 -0.05616 -0.05539 1.72521 A5 1.99971 0.00344 0.00000 0.01565 0.01375 2.01346 A6 1.87331 -0.00268 0.00000 0.00138 0.00181 1.87512 A7 2.02233 0.00109 0.00000 0.00748 0.00750 2.02983 A8 2.13707 -0.00223 0.00000 -0.00106 -0.00114 2.13592 A9 2.12340 0.00111 0.00000 -0.00686 -0.00693 2.11647 A10 2.01276 0.00020 0.00000 0.00979 0.00912 2.02188 A11 2.12768 0.00155 0.00000 -0.00798 -0.00768 2.11999 A12 2.14227 -0.00179 0.00000 -0.00214 -0.00183 2.14045 A13 1.99049 0.01075 0.00000 0.02132 0.02030 2.01080 A14 1.92200 -0.00939 0.00000 -0.00807 -0.00759 1.91441 A15 1.99585 0.00244 0.00000 0.00811 0.00836 2.00421 A16 1.83313 -0.01272 0.00000 -0.02253 -0.02223 1.81091 A17 2.01350 0.00193 0.00000 -0.00459 -0.00467 2.00883 A18 1.67105 0.00193 0.00000 -0.00369 -0.00392 1.66713 A19 1.93134 0.00169 0.00000 0.01168 0.01101 1.94235 A20 1.88187 -0.00208 0.00000 -0.00327 -0.00321 1.87866 A21 1.92332 0.00043 0.00000 -0.00276 -0.00248 1.92084 A22 1.90722 -0.00020 0.00000 -0.00538 -0.00522 1.90200 A23 1.91484 0.00072 0.00000 0.00332 0.00353 1.91837 A24 1.90474 -0.00065 0.00000 -0.00396 -0.00406 1.90067 A25 1.93725 0.00240 0.00000 0.00842 0.00856 1.94581 A26 1.89358 -0.00224 0.00000 -0.01074 -0.01063 1.88295 A27 1.90886 0.00014 0.00000 0.00570 0.00546 1.91432 A28 1.89924 -0.00051 0.00000 -0.00033 -0.00047 1.89877 A29 1.91876 0.00069 0.00000 0.00152 0.00153 1.92029 A30 1.90570 -0.00057 0.00000 -0.00498 -0.00494 1.90076 A31 2.11641 -0.01416 0.00000 -0.02864 -0.02871 2.08770 A32 1.88297 0.00237 0.00000 0.00338 0.00352 1.88649 A33 2.28347 0.01174 0.00000 0.02526 0.02519 2.30866 A34 2.10907 -0.01419 0.00000 -0.01834 -0.01805 2.09102 A35 1.88770 0.00319 0.00000 0.00362 0.00302 1.89072 A36 2.28595 0.01092 0.00000 0.01441 0.01467 2.30061 A37 1.85498 -0.00366 0.00000 0.00443 0.00411 1.85908 A38 1.88356 -0.00828 0.00000 -0.01162 -0.01156 1.87201 A39 1.97933 0.00145 0.00000 -0.04466 -0.04494 1.93439 A40 1.70164 -0.00779 0.00000 -0.02080 -0.01993 1.68171 A41 1.85073 0.00236 0.00000 0.00917 0.00815 1.85888 A42 1.98557 0.00605 0.00000 0.02847 0.02740 2.01297 A43 2.05759 0.00440 0.00000 0.03159 0.03038 2.08797 A44 2.00605 -0.00883 0.00000 -0.04661 -0.04711 1.95894 A45 1.66339 0.00671 0.00000 0.05752 0.05786 1.72125 A46 1.85761 -0.00938 0.00000 -0.05526 -0.05617 1.80145 A47 1.85226 -0.00033 0.00000 -0.00062 0.00016 1.85243 A48 2.00465 0.00782 0.00000 0.02556 0.02308 2.02773 A49 2.05704 0.00293 0.00000 0.02036 0.02100 2.07803 D1 0.89500 -0.01365 0.00000 -0.05944 -0.06011 0.83489 D2 -2.27597 -0.01474 0.00000 -0.07628 -0.07717 -2.35314 D3 -1.03552 -0.00186 0.00000 0.01336 0.01363 -1.02190 D4 2.07669 -0.00295 0.00000 -0.00348 -0.00343 2.07326 D5 -3.08588 0.00417 0.00000 0.02733 0.02804 -3.05784 D6 0.02633 0.00308 0.00000 0.01049 0.01098 0.03731 D7 -0.85818 0.01188 0.00000 0.05865 0.05945 -0.79873 D8 1.22781 0.01128 0.00000 0.05653 0.05726 1.28507 D9 -2.97826 0.00936 0.00000 0.04750 0.04820 -2.93006 D10 1.11520 0.00220 0.00000 -0.00935 -0.00961 1.10559 D11 -3.08200 0.00160 0.00000 -0.01147 -0.01181 -3.09380 D12 -1.00488 -0.00032 0.00000 -0.02050 -0.02087 -1.02574 D13 3.13306 -0.00605 0.00000 -0.03480 -0.03488 3.09817 D14 -1.06414 -0.00665 0.00000 -0.03692 -0.03708 -1.10122 D15 1.01298 -0.00857 0.00000 -0.04594 -0.04614 0.96684 D16 -1.08866 0.00385 0.00000 0.02529 0.02585 -1.06281 D17 0.95609 0.00221 0.00000 0.00291 0.00364 0.95972 D18 3.13473 0.00326 0.00000 0.00681 0.00797 -3.14048 D19 3.13934 -0.00031 0.00000 0.02219 0.02109 -3.12275 D20 -1.09909 -0.00195 0.00000 -0.00019 -0.00112 -1.10021 D21 1.07955 -0.00090 0.00000 0.00371 0.00321 1.08277 D22 1.03117 0.00228 0.00000 0.03137 0.03109 1.06226 D23 3.07592 0.00064 0.00000 0.00899 0.00888 3.08480 D24 -1.02862 0.00169 0.00000 0.01290 0.01321 -1.01541 D25 -0.01626 -0.00024 0.00000 0.01039 0.00997 -0.00628 D26 3.09293 -0.00144 0.00000 -0.00100 -0.00125 3.09167 D27 -3.12872 0.00090 0.00000 0.02698 0.02673 -3.10199 D28 -0.01954 -0.00030 0.00000 0.01560 0.01550 -0.00404 D29 -0.87179 0.01419 0.00000 0.04667 0.04674 -0.82505 D30 1.18370 -0.00157 0.00000 0.02620 0.02614 1.20984 D31 3.04127 -0.00342 0.00000 0.02123 0.02124 3.06251 D32 2.30251 0.01533 0.00000 0.05828 0.05822 2.36074 D33 -1.92518 -0.00043 0.00000 0.03781 0.03763 -1.88755 D34 -0.06761 -0.00228 0.00000 0.03283 0.03273 -0.03489 D35 0.82523 -0.01265 0.00000 -0.03963 -0.03974 0.78550 D36 -1.25971 -0.01212 0.00000 -0.03788 -0.03781 -1.29752 D37 2.94616 -0.01033 0.00000 -0.02956 -0.02959 2.91656 D38 -1.28062 0.00140 0.00000 -0.02667 -0.02669 -1.30731 D39 2.91761 0.00193 0.00000 -0.02492 -0.02476 2.89286 D40 0.84030 0.00372 0.00000 -0.01659 -0.01654 0.82375 D41 -3.09584 0.00543 0.00000 -0.00800 -0.00822 -3.10406 D42 1.10240 0.00596 0.00000 -0.00625 -0.00628 1.09611 D43 -0.97492 0.00775 0.00000 0.00207 0.00193 -0.97299 D44 0.91333 0.00062 0.00000 0.01559 0.01469 0.92802 D45 -1.01592 -0.00015 0.00000 -0.00152 -0.00121 -1.01713 D46 -3.12969 -0.00331 0.00000 -0.03075 -0.02900 3.12449 D47 3.06378 0.00049 0.00000 0.02290 0.02142 3.08520 D48 1.13454 -0.00028 0.00000 0.00578 0.00551 1.14005 D49 -0.97924 -0.00344 0.00000 -0.02345 -0.02228 -1.00152 D50 -1.15613 -0.00005 0.00000 0.01087 0.00962 -1.14651 D51 -3.08537 -0.00082 0.00000 -0.00625 -0.00629 -3.09166 D52 1.08403 -0.00398 0.00000 -0.03548 -0.03407 1.04996 D53 0.02589 0.00030 0.00000 -0.01641 -0.01608 0.00981 D54 -2.05670 0.00192 0.00000 -0.00808 -0.00787 -2.06457 D55 2.14016 0.00252 0.00000 -0.00271 -0.00246 2.13770 D56 2.09551 -0.00135 0.00000 -0.01670 -0.01665 2.07887 D57 0.01291 0.00027 0.00000 -0.00837 -0.00843 0.00448 D58 -2.07341 0.00087 0.00000 -0.00300 -0.00303 -2.07643 D59 -2.10002 -0.00183 0.00000 -0.02281 -0.02266 -2.12269 D60 2.10056 -0.00021 0.00000 -0.01448 -0.01445 2.08611 D61 0.01424 0.00039 0.00000 -0.00911 -0.00904 0.00520 D62 -2.71048 -0.00761 0.00000 -0.04412 -0.04426 -2.75474 D63 0.40627 -0.00899 0.00000 -0.04381 -0.04395 0.36232 D64 1.86963 0.00369 0.00000 -0.02159 -0.02182 1.84781 D65 -0.25670 0.00512 0.00000 0.03230 0.03253 -0.22417 D66 -2.54622 -0.00736 0.00000 -0.03940 -0.03944 -2.58566 D67 -1.30003 0.00161 0.00000 -0.02234 -0.02259 -1.32262 D68 2.85683 0.00304 0.00000 0.03155 0.03176 2.88859 D69 0.56731 -0.00944 0.00000 -0.04015 -0.04021 0.52710 D70 2.71126 0.00624 0.00000 0.02943 0.03004 2.74129 D71 -0.40083 0.00832 0.00000 0.03903 0.03928 -0.36155 D72 -1.57515 -0.00779 0.00000 -0.06572 -0.06570 -1.64085 D73 0.23862 -0.00373 0.00000 -0.01757 -0.01772 0.22091 D74 2.54373 0.00628 0.00000 0.03035 0.03144 2.57517 D75 1.60000 -0.00483 0.00000 -0.05401 -0.05414 1.54587 D76 -2.86941 -0.00076 0.00000 -0.00587 -0.00615 -2.87556 D77 -0.56430 0.00925 0.00000 0.04205 0.04300 -0.52130 D78 0.00405 0.00003 0.00000 -0.00312 -0.00327 0.00079 D79 -2.05337 0.00707 0.00000 0.02539 0.02514 -2.02823 D80 1.95434 -0.00600 0.00000 -0.02675 -0.02649 1.92785 D81 2.06790 -0.00778 0.00000 -0.03639 -0.03645 2.03145 D82 0.01048 -0.00074 0.00000 -0.00788 -0.00804 0.00243 D83 -2.26500 -0.01381 0.00000 -0.06002 -0.05967 -2.32467 D84 -1.96734 0.00622 0.00000 0.03642 0.03689 -1.93045 D85 2.25842 0.01326 0.00000 0.06492 0.06530 2.32372 D86 -0.01705 0.00018 0.00000 0.01279 0.01367 -0.00338 Item Value Threshold Converged? Maximum Force 0.028655 0.000450 NO RMS Force 0.007381 0.000300 NO Maximum Displacement 0.227054 0.001800 NO RMS Displacement 0.054726 0.001200 NO Predicted change in Energy=-2.415561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981292 1.390253 0.241987 2 6 0 0.833349 0.910949 1.549849 3 6 0 -0.368406 0.248946 1.836460 4 6 0 -1.281281 0.154268 0.777546 5 6 0 -1.521704 1.430682 0.024400 6 6 0 -0.200591 2.155985 -0.281130 7 6 0 1.862289 -1.547628 -0.718852 8 6 0 -0.077395 -2.620182 -0.259029 9 8 0 1.298417 -2.591190 0.051172 10 8 0 3.053864 -1.554821 -0.959346 11 8 0 -0.715403 -3.639650 -0.081907 12 6 0 0.759282 -0.615838 -1.117946 13 6 0 -0.459973 -1.287669 -0.832312 14 1 0 1.969228 1.833827 0.019262 15 1 0 1.627390 1.003791 2.304090 16 1 0 -0.554380 -0.201207 2.821002 17 1 0 -2.189548 -0.438854 0.998351 18 1 0 -2.158580 2.089740 0.668101 19 1 0 -2.067888 1.217151 -0.927484 20 1 0 -0.213058 3.156079 0.223106 21 1 0 -0.093083 2.307511 -1.383889 22 1 0 0.891492 -0.119353 -2.089644 23 1 0 -1.255110 -1.296438 -1.590945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400758 0.000000 3 C 2.380464 1.401644 0.000000 4 C 2.633195 2.375011 1.401286 0.000000 5 C 2.512761 2.853663 2.451563 1.501422 0.000000 6 C 1.502280 2.443692 2.854671 2.509095 1.537775 7 C 3.214111 3.500046 3.838397 3.875266 4.568825 8 C 4.177969 4.070673 3.564780 3.197092 4.309973 9 O 3.998608 3.837616 3.745920 3.836665 4.912154 10 O 3.796342 4.160141 4.773053 4.973053 5.551289 11 O 5.318233 5.076338 4.349910 3.930991 5.135143 12 C 2.433744 3.074686 3.278421 2.889610 3.270489 13 C 3.225311 3.490171 3.080895 2.312006 3.041490 14 H 1.105614 2.117693 3.358361 3.736539 3.514138 15 H 2.195237 1.099091 2.184415 3.392991 3.911012 16 H 3.397403 2.185980 1.098429 2.197830 3.379314 17 H 3.737906 3.356191 2.119447 1.107022 2.211280 18 H 3.244942 3.334466 2.821047 2.127835 1.119963 19 H 3.270340 3.827285 3.386007 2.157683 1.118032 20 H 2.131894 2.809951 3.328433 3.234095 2.174633 21 H 2.153861 3.378681 3.831989 3.274152 2.189307 22 H 2.779114 3.782964 4.139719 3.607851 3.563047 23 H 3.947080 4.370218 3.862843 2.777585 3.180817 6 7 8 9 10 6 C 0.000000 7 C 4.261903 0.000000 8 C 4.777807 2.263666 0.000000 9 O 4.989300 1.414182 1.410647 0.000000 10 O 4.982121 1.215623 3.380861 2.275258 0.000000 11 O 5.821864 3.380348 1.215624 2.274302 4.395883 12 C 3.050348 1.498043 2.335629 2.357863 2.484341 13 C 3.497117 2.339520 1.500204 2.360434 3.526267 14 H 2.214077 3.462728 4.909614 4.475687 3.690128 15 H 3.369337 3.962713 4.754897 4.255320 4.385355 16 H 3.912127 4.492627 3.945319 4.100833 5.398400 17 H 3.510870 4.538232 3.286394 4.206613 5.707129 18 H 2.176958 5.596558 5.232042 5.851711 6.565133 19 H 2.187688 4.809763 4.374245 5.176218 5.823847 20 H 1.120088 5.226778 5.797935 5.945184 5.853507 21 H 1.118300 4.373539 5.054475 5.290835 5.000112 22 H 3.104920 2.204877 3.247158 3.295247 2.830899 23 H 3.840162 3.246818 2.216600 3.300520 4.362676 11 12 13 14 15 11 O 0.000000 12 C 3.520157 0.000000 13 C 2.481969 1.421100 0.000000 14 H 6.097248 2.959404 4.045978 0.000000 15 H 5.722167 3.884217 4.409636 2.454843 0.000000 16 H 4.502855 4.172881 3.812613 4.284822 2.545453 17 H 3.685805 3.633955 2.657676 4.839330 4.284296 18 H 5.955768 4.361655 4.067357 4.186321 4.264893 19 H 5.112018 3.374762 2.978014 4.192246 4.913621 20 H 6.821093 4.119614 4.574032 2.559742 3.514269 21 H 6.119735 3.056668 3.655702 2.538964 4.273278 22 H 4.359542 1.099169 2.184560 3.069839 4.594333 23 H 2.838859 2.178238 1.099019 4.773645 5.363875 16 17 18 19 20 16 H 0.000000 17 H 2.460144 0.000000 18 H 3.529430 2.550257 0.000000 19 H 4.284109 2.542831 1.820858 0.000000 20 H 4.258747 4.175051 2.262775 2.919536 0.000000 21 H 4.918085 4.196754 2.919651 2.301531 1.821234 22 H 5.119735 4.373854 4.667781 3.448883 4.159002 23 H 4.599546 2.883240 4.169621 2.723769 4.919508 21 22 23 21 H 0.000000 22 H 2.712406 0.000000 23 H 3.792311 2.498426 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622421 1.273545 0.137441 2 6 0 -1.513946 0.709285 1.414926 3 6 0 -1.348143 -0.681525 1.467510 4 6 0 -1.318951 -1.340426 0.231145 5 6 0 -2.407751 -0.951425 -0.726697 6 6 0 -2.589852 0.574764 -0.775043 7 6 0 1.578262 1.205180 -0.147975 8 6 0 1.850223 -1.040565 -0.065199 9 8 0 2.192878 0.163535 0.584920 10 8 0 2.016414 2.336208 -0.067117 11 8 0 2.548982 -2.024867 0.078423 12 6 0 0.455547 0.613917 -0.944248 13 6 0 0.625066 -0.796204 -0.895795 14 1 0 -1.668710 2.378058 0.120372 15 1 0 -1.512452 1.318907 2.329452 16 1 0 -1.207792 -1.206551 2.422076 17 1 0 -1.108964 -2.425880 0.287649 18 1 0 -3.359233 -1.420532 -0.367617 19 1 0 -2.175805 -1.339849 -1.749107 20 1 0 -3.626854 0.825386 -0.433848 21 1 0 -2.453774 0.943673 -1.821935 22 1 0 0.252550 1.104121 -1.906882 23 1 0 0.546633 -1.375629 -1.826363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556396 0.6886981 0.5585574 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.1040162026 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003208 -0.006719 0.001045 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.634698914126E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0001 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 0.002095296 0.024165950 0.025456199 2 6 0.001257370 -0.005137127 -0.013983717 3 6 -0.000733796 -0.004222561 -0.014041587 4 6 -0.024809879 0.006318438 0.029159174 5 6 0.020035702 -0.012765350 -0.014136497 6 6 -0.002971373 -0.025710459 -0.010273240 7 6 -0.013344566 0.021198895 0.016401955 8 6 -0.005984942 0.024570549 0.014472751 9 8 0.004345571 -0.013100950 -0.012847593 10 8 0.005618928 -0.006265458 0.004318098 11 8 0.003554214 -0.007060117 0.004963232 12 6 -0.014282301 -0.020643653 -0.011653828 13 6 0.031179464 0.013153233 -0.014008740 14 1 -0.000412621 -0.008859879 -0.012241049 15 1 0.002960435 -0.006652680 -0.003376926 16 1 0.002416502 -0.006330930 -0.003300824 17 1 0.001827568 -0.004211767 -0.010104475 18 1 -0.002579860 -0.000589234 0.000125047 19 1 -0.001453021 0.000874702 -0.000447364 20 1 0.002176436 0.001760772 -0.000881871 21 1 -0.000660792 0.001760924 -0.000741421 22 1 0.001585902 0.017613980 0.011612508 23 1 -0.011820238 0.010132723 0.015530169 ------------------------------------------------------------------- Cartesian Forces: Max 0.031179464 RMS 0.012355087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023608517 RMS 0.005851693 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 --- -0.09938 -0.00010 0.00135 0.00215 0.00710 Eigenvalues --- 0.00793 0.01032 0.01210 0.01364 0.01645 Eigenvalues --- 0.01741 0.02086 0.02205 0.02348 0.02479 Eigenvalues --- 0.02715 0.03132 0.03293 0.03458 0.03489 Eigenvalues --- 0.03615 0.03706 0.03890 0.03989 0.04363 Eigenvalues --- 0.04446 0.05244 0.06543 0.06663 0.06955 Eigenvalues --- 0.07947 0.09449 0.09820 0.09986 0.10301 Eigenvalues --- 0.11276 0.13659 0.15171 0.15405 0.16564 Eigenvalues --- 0.25186 0.26240 0.26637 0.27850 0.27940 Eigenvalues --- 0.30342 0.31452 0.32403 0.32899 0.33129 Eigenvalues --- 0.33239 0.33964 0.34081 0.34219 0.35410 Eigenvalues --- 0.36576 0.37145 0.37329 0.42019 0.49602 Eigenvalues --- 0.69638 1.20851 1.21670 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 0.66360 0.62100 -0.18007 -0.11963 -0.11577 R5 D2 D32 D69 D85 1 0.08492 -0.07635 0.07337 -0.07193 0.07041 RFO step: Lambda0=1.008937979D-03 Lambda=-5.17416883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.05170026 RMS(Int)= 0.00135589 Iteration 2 RMS(Cart)= 0.00177598 RMS(Int)= 0.00061019 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00061019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64705 -0.00930 0.00000 -0.00892 -0.00912 2.63793 R2 2.83890 -0.00641 0.00000 -0.00631 -0.00700 2.83190 R3 4.59911 -0.02361 0.00000 -0.20761 -0.20821 4.39090 R4 2.08931 -0.00146 0.00000 -0.00129 -0.00129 2.08802 R5 2.64872 0.00682 0.00000 0.01493 0.01558 2.66430 R6 2.07698 -0.00074 0.00000 -0.00011 -0.00011 2.07687 R7 2.64805 -0.01004 0.00000 -0.01881 -0.01802 2.63003 R8 2.07573 -0.00077 0.00000 -0.00028 -0.00028 2.07545 R9 2.83728 -0.00672 0.00000 -0.01050 -0.00974 2.82753 R10 4.36906 -0.02313 0.00000 0.14581 0.14603 4.51509 R11 2.09197 -0.00126 0.00000 -0.00441 -0.00441 2.08756 R12 2.90597 -0.00165 0.00000 -0.00488 -0.00479 2.90119 R13 2.11642 0.00119 0.00000 0.00283 0.00283 2.11926 R14 2.11277 0.00092 0.00000 0.00162 0.00162 2.11440 R15 2.11666 0.00115 0.00000 0.00197 0.00197 2.11863 R16 2.11328 0.00091 0.00000 0.00137 0.00137 2.11465 R17 2.67242 -0.00514 0.00000 -0.00637 -0.00662 2.66579 R18 2.29720 0.00469 0.00000 0.00176 0.00176 2.29896 R19 2.83089 -0.00369 0.00000 0.00135 0.00127 2.83216 R20 2.66574 -0.00520 0.00000 0.00293 0.00279 2.66853 R21 2.29720 0.00478 0.00000 0.00198 0.00198 2.29917 R22 2.83498 -0.00264 0.00000 -0.01085 -0.01064 2.82434 R23 2.68549 -0.01585 0.00000 -0.02262 -0.02315 2.66234 R24 2.07713 -0.00212 0.00000 -0.00276 -0.00276 2.07437 R25 2.07685 -0.00225 0.00000 -0.00542 -0.00542 2.07143 A1 2.00032 0.00761 0.00000 0.01811 0.01693 2.01726 A2 1.80292 -0.00570 0.00000 0.01241 0.01277 1.81569 A3 2.00396 0.00276 0.00000 0.01205 0.01245 2.01641 A4 1.72521 -0.00853 0.00000 -0.01067 -0.01043 1.71478 A5 2.01346 0.00211 0.00000 -0.00044 -0.00092 2.01253 A6 1.87512 -0.00256 0.00000 -0.04108 -0.04146 1.83366 A7 2.02983 0.00092 0.00000 0.00681 0.00669 2.03652 A8 2.13592 -0.00144 0.00000 -0.00197 -0.00195 2.13397 A9 2.11647 0.00047 0.00000 -0.00557 -0.00559 2.11088 A10 2.02188 0.00042 0.00000 0.00366 0.00445 2.02633 A11 2.11999 0.00086 0.00000 -0.00561 -0.00613 2.11386 A12 2.14045 -0.00133 0.00000 0.00090 0.00031 2.14075 A13 2.01080 0.00845 0.00000 0.03008 0.02666 2.03746 A14 1.91441 -0.00780 0.00000 -0.05375 -0.05346 1.86096 A15 2.00421 0.00230 0.00000 0.03094 0.02993 2.03414 A16 1.81091 -0.01045 0.00000 -0.06089 -0.06052 1.75038 A17 2.00883 0.00129 0.00000 0.01456 0.01290 2.02173 A18 1.66713 0.00160 0.00000 0.01301 0.01356 1.68070 A19 1.94235 0.00128 0.00000 0.00781 0.00902 1.95138 A20 1.87866 -0.00165 0.00000 -0.00587 -0.00596 1.87270 A21 1.92084 0.00053 0.00000 0.00170 0.00104 1.92188 A22 1.90200 0.00002 0.00000 -0.00043 -0.00106 1.90093 A23 1.91837 0.00042 0.00000 0.00093 0.00084 1.91921 A24 1.90067 -0.00069 0.00000 -0.00455 -0.00437 1.89630 A25 1.94581 0.00173 0.00000 0.00676 0.00643 1.95225 A26 1.88295 -0.00143 0.00000 -0.00337 -0.00353 1.87942 A27 1.91432 0.00010 0.00000 0.00035 0.00067 1.91499 A28 1.89877 -0.00052 0.00000 -0.00178 -0.00178 1.89699 A29 1.92029 0.00070 0.00000 0.00158 0.00175 1.92204 A30 1.90076 -0.00068 0.00000 -0.00390 -0.00394 1.89681 A31 2.08770 -0.01007 0.00000 -0.01200 -0.01180 2.07590 A32 1.88649 0.00164 0.00000 0.00180 0.00141 1.88790 A33 2.30866 0.00840 0.00000 0.01008 0.01027 2.31892 A34 2.09102 -0.01007 0.00000 -0.01979 -0.01982 2.07120 A35 1.89072 0.00224 0.00000 0.00192 0.00199 1.89271 A36 2.30061 0.00776 0.00000 0.01773 0.01768 2.31829 A37 1.85908 -0.00264 0.00000 0.00293 0.00253 1.86162 A38 1.87201 -0.00696 0.00000 -0.04299 -0.04286 1.82914 A39 1.93439 0.00076 0.00000 0.03920 0.03868 1.97307 A40 1.68171 -0.00661 0.00000 -0.05092 -0.05075 1.63097 A41 1.85888 0.00189 0.00000 0.00233 0.00280 1.86168 A42 2.01297 0.00474 0.00000 0.01960 0.01757 2.03054 A43 2.08797 0.00376 0.00000 0.02252 0.02271 2.11067 A44 1.95894 -0.00780 0.00000 -0.01725 -0.01690 1.94204 A45 1.72125 0.00602 0.00000 -0.01575 -0.01593 1.70532 A46 1.80145 -0.00850 0.00000 -0.04055 -0.03995 1.76150 A47 1.85243 0.00000 0.00000 0.00766 0.00704 1.85947 A48 2.02773 0.00587 0.00000 0.02459 0.02310 2.05083 A49 2.07803 0.00291 0.00000 0.02905 0.02816 2.10619 D1 0.83489 -0.01177 0.00000 -0.03623 -0.03624 0.79865 D2 -2.35314 -0.01297 0.00000 -0.05415 -0.05386 -2.40700 D3 -1.02190 -0.00162 0.00000 -0.03750 -0.03780 -1.05970 D4 2.07326 -0.00282 0.00000 -0.05541 -0.05542 2.01784 D5 -3.05784 0.00373 0.00000 -0.00173 -0.00190 -3.05974 D6 0.03731 0.00253 0.00000 -0.01965 -0.01952 0.01779 D7 -0.79873 0.01058 0.00000 0.03018 0.03036 -0.76836 D8 1.28507 0.01006 0.00000 0.02987 0.02974 1.31480 D9 -2.93006 0.00847 0.00000 0.02342 0.02333 -2.90673 D10 1.10559 0.00191 0.00000 0.04451 0.04484 1.15043 D11 -3.09380 0.00139 0.00000 0.04420 0.04421 -3.04959 D12 -1.02574 -0.00020 0.00000 0.03775 0.03781 -0.98794 D13 3.09817 -0.00531 0.00000 -0.01005 -0.00975 3.08843 D14 -1.10122 -0.00583 0.00000 -0.01037 -0.01037 -1.11159 D15 0.96684 -0.00742 0.00000 -0.01682 -0.01678 0.95006 D16 -1.06281 0.00301 0.00000 -0.00196 -0.00168 -1.06450 D17 0.95972 0.00168 0.00000 -0.00307 -0.00359 0.95613 D18 -3.14048 0.00269 0.00000 0.01083 0.00944 -3.13105 D19 -3.12275 -0.00043 0.00000 -0.02137 -0.01998 3.14045 D20 -1.10021 -0.00176 0.00000 -0.02247 -0.02189 -1.12210 D21 1.08277 -0.00075 0.00000 -0.00858 -0.00886 1.07390 D22 1.06226 0.00204 0.00000 -0.00112 -0.00053 1.06174 D23 3.08480 0.00070 0.00000 -0.00222 -0.00243 3.08236 D24 -1.01541 0.00171 0.00000 0.01167 0.01059 -1.00482 D25 -0.00628 -0.00021 0.00000 -0.00728 -0.00673 -0.01301 D26 3.09167 -0.00159 0.00000 -0.03366 -0.03312 3.05855 D27 -3.10199 0.00103 0.00000 0.01033 0.01054 -3.09145 D28 -0.00404 -0.00035 0.00000 -0.01605 -0.01585 -0.01988 D29 -0.82505 0.01182 0.00000 0.05023 0.05089 -0.77416 D30 1.20984 -0.00164 0.00000 -0.04622 -0.04585 1.16400 D31 3.06251 -0.00310 0.00000 -0.04623 -0.04690 3.01561 D32 2.36074 0.01315 0.00000 0.07713 0.07790 2.43864 D33 -1.88755 -0.00030 0.00000 -0.01932 -0.01884 -1.90639 D34 -0.03489 -0.00176 0.00000 -0.01933 -0.01989 -0.05478 D35 0.78550 -0.01075 0.00000 -0.04938 -0.05011 0.73539 D36 -1.29752 -0.01049 0.00000 -0.04974 -0.05031 -1.34783 D37 2.91656 -0.00898 0.00000 -0.04176 -0.04215 2.87441 D38 -1.30731 0.00136 0.00000 0.04206 0.04170 -1.26561 D39 2.89286 0.00162 0.00000 0.04170 0.04150 2.93435 D40 0.82375 0.00313 0.00000 0.04968 0.04966 0.87341 D41 -3.10406 0.00465 0.00000 0.05442 0.05428 -3.04978 D42 1.09611 0.00492 0.00000 0.05406 0.05407 1.15019 D43 -0.97299 0.00642 0.00000 0.06204 0.06223 -0.91076 D44 0.92802 0.00059 0.00000 0.00184 0.00051 0.92854 D45 -1.01713 0.00011 0.00000 0.00663 0.00557 -1.01156 D46 3.12449 -0.00249 0.00000 -0.00537 -0.00659 3.11790 D47 3.08520 0.00029 0.00000 -0.02708 -0.02560 3.05960 D48 1.14005 -0.00019 0.00000 -0.02228 -0.02055 1.11950 D49 -1.00152 -0.00279 0.00000 -0.03428 -0.03270 -1.03422 D50 -1.14651 -0.00030 0.00000 -0.02185 -0.02192 -1.16842 D51 -3.09166 -0.00078 0.00000 -0.01706 -0.01686 -3.10852 D52 1.04996 -0.00338 0.00000 -0.02906 -0.02901 1.02095 D53 0.00981 0.00038 0.00000 0.01366 0.01314 0.02294 D54 -2.06457 0.00143 0.00000 0.01486 0.01473 -2.04984 D55 2.13770 0.00216 0.00000 0.01975 0.01958 2.15728 D56 2.07887 -0.00087 0.00000 0.01087 0.01056 2.08943 D57 0.00448 0.00018 0.00000 0.01207 0.01216 0.01664 D58 -2.07643 0.00091 0.00000 0.01696 0.01701 -2.05942 D59 -2.12269 -0.00145 0.00000 0.00561 0.00509 -2.11760 D60 2.08611 -0.00040 0.00000 0.00680 0.00669 2.09280 D61 0.00520 0.00033 0.00000 0.01170 0.01154 0.01674 D62 -2.75474 -0.00685 0.00000 -0.03384 -0.03427 -2.78900 D63 0.36232 -0.00794 0.00000 -0.03788 -0.03810 0.32422 D64 1.84781 0.00310 0.00000 0.04468 0.04435 1.89216 D65 -0.22417 0.00478 0.00000 0.01969 0.01983 -0.20435 D66 -2.58566 -0.00669 0.00000 -0.03232 -0.03297 -2.61863 D67 -1.32262 0.00143 0.00000 0.03947 0.03930 -1.28331 D68 2.88859 0.00310 0.00000 0.01448 0.01478 2.90337 D69 0.52710 -0.00837 0.00000 -0.03753 -0.03801 0.48908 D70 2.74129 0.00586 0.00000 0.03744 0.03770 2.77899 D71 -0.36155 0.00731 0.00000 0.04018 0.04035 -0.32120 D72 -1.64085 -0.00709 0.00000 -0.00552 -0.00539 -1.64624 D73 0.22091 -0.00341 0.00000 -0.02719 -0.02738 0.19353 D74 2.57517 0.00603 0.00000 0.04400 0.04426 2.61943 D75 1.54587 -0.00483 0.00000 -0.00110 -0.00097 1.54490 D76 -2.87556 -0.00115 0.00000 -0.02277 -0.02296 -2.89852 D77 -0.52130 0.00829 0.00000 0.04842 0.04868 -0.47262 D78 0.00079 -0.00006 0.00000 0.01072 0.01100 0.01179 D79 -2.02823 0.00602 0.00000 0.03333 0.03349 -1.99474 D80 1.92785 -0.00530 0.00000 -0.03753 -0.03776 1.89009 D81 2.03145 -0.00687 0.00000 -0.01872 -0.01850 2.01295 D82 0.00243 -0.00078 0.00000 0.00389 0.00399 0.00642 D83 -2.32467 -0.01210 0.00000 -0.06697 -0.06727 -2.39194 D84 -1.93045 0.00568 0.00000 0.03386 0.03391 -1.89654 D85 2.32372 0.01176 0.00000 0.05647 0.05640 2.38012 D86 -0.00338 0.00045 0.00000 -0.01440 -0.01485 -0.01824 Item Value Threshold Converged? Maximum Force 0.023609 0.000450 NO RMS Force 0.005852 0.000300 NO Maximum Displacement 0.209312 0.001800 NO RMS Displacement 0.052652 0.001200 NO Predicted change in Energy=-1.746541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975510 1.326753 0.219777 2 6 0 0.837867 0.851161 1.524954 3 6 0 -0.388276 0.234841 1.848234 4 6 0 -1.335128 0.183530 0.829507 5 6 0 -1.527944 1.431065 0.026209 6 6 0 -0.190156 2.104073 -0.311946 7 6 0 1.862291 -1.471491 -0.679052 8 6 0 -0.061506 -2.592501 -0.268146 9 8 0 1.313790 -2.548003 0.049150 10 8 0 3.062693 -1.444057 -0.874744 11 8 0 -0.669961 -3.629757 -0.083296 12 6 0 0.739966 -0.571535 -1.099300 13 6 0 -0.455901 -1.272764 -0.848237 14 1 0 1.970586 1.732891 -0.036640 15 1 0 1.658738 0.893547 2.254509 16 1 0 -0.546831 -0.233686 2.828830 17 1 0 -2.248286 -0.403788 1.033307 18 1 0 -2.142660 2.135088 0.646010 19 1 0 -2.088008 1.200276 -0.914526 20 1 0 -0.168194 3.118997 0.163853 21 1 0 -0.089364 2.225358 -1.419804 22 1 0 0.883791 -0.018788 -2.036716 23 1 0 -1.272811 -1.264860 -1.579091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.388317 1.409889 0.000000 4 C 2.649109 2.377243 1.391749 0.000000 5 C 2.513092 2.859997 2.459587 1.496265 0.000000 6 C 1.498576 2.449657 2.863505 2.510451 1.535241 7 C 3.069926 3.361815 3.789960 3.903631 4.518397 8 C 4.083384 3.985334 3.546789 3.245505 4.292571 9 O 3.893235 3.736150 3.725313 3.884198 4.889678 10 O 3.637540 3.997053 4.705582 4.989423 5.491082 11 O 5.231293 4.993860 4.329581 3.977036 5.134203 12 C 2.323563 2.986697 3.257474 2.931969 3.228095 13 C 3.153899 3.437576 3.090050 2.389280 3.037206 14 H 1.104932 2.121103 3.370629 3.752130 3.512088 15 H 2.189659 1.099035 2.188429 3.390869 3.925454 16 H 3.399949 2.189606 1.098283 2.189240 3.404212 17 H 3.748262 3.367633 2.128753 1.104687 2.213555 18 H 3.249318 3.362224 2.852042 2.119990 1.121463 19 H 3.269217 3.825400 3.384375 2.154589 1.118891 20 H 2.126811 2.829812 3.347228 3.228282 2.171861 21 H 2.151667 3.379316 3.838175 3.283351 2.188920 22 H 2.628813 3.666663 4.095769 3.630396 3.489155 23 H 3.873930 4.309014 3.844225 2.811239 3.148030 6 7 8 9 10 6 C 0.000000 7 C 4.139078 0.000000 8 C 4.698540 2.264179 0.000000 9 O 4.902454 1.410677 1.412125 0.000000 10 O 4.846338 1.216557 3.383416 2.265157 0.000000 11 O 5.758411 3.380139 1.216670 2.263406 4.397315 12 C 2.940057 1.498713 2.327547 2.356827 2.491340 13 C 3.429469 2.332837 1.494576 2.358674 3.522860 14 H 2.209610 3.269937 4.784560 4.331835 3.462386 15 H 3.386809 3.773674 4.634173 4.102056 4.150628 16 H 3.931515 4.431847 3.923113 4.067505 5.311321 17 H 3.512118 4.579193 3.356524 4.272542 5.738407 18 H 2.175067 5.550030 5.245663 5.851037 6.497590 19 H 2.186732 4.774793 4.348525 5.152717 5.789974 20 H 1.121132 5.089788 5.728806 5.858697 5.686720 21 H 1.119026 4.245511 4.953671 5.187643 4.867973 22 H 2.938492 2.216091 3.262733 3.306458 2.851172 23 H 3.758658 3.268277 2.224515 3.314835 4.395999 11 12 13 14 15 11 O 0.000000 12 C 3.517510 0.000000 13 C 2.487242 1.408848 0.000000 14 H 5.977681 2.820294 3.947214 0.000000 15 H 5.598969 3.773413 4.334932 2.459901 0.000000 16 H 4.475371 4.147312 3.822143 4.291356 2.542643 17 H 3.760956 3.675025 2.740069 4.848616 4.294095 18 H 5.994511 4.322205 4.085510 4.188863 4.310374 19 H 5.102060 3.342289 2.963797 4.186472 4.916805 20 H 6.771893 4.005040 4.516046 2.556535 3.558252 21 H 6.033715 2.934813 3.563411 2.529636 4.281374 22 H 4.389657 1.097709 2.186255 2.872249 4.455055 23 H 2.862441 2.182240 1.096153 4.678173 5.286700 16 17 18 19 20 16 H 0.000000 17 H 2.479473 0.000000 18 H 3.594782 2.570418 0.000000 19 H 4.294669 2.528391 1.819927 0.000000 20 H 4.299530 4.182434 2.258112 2.920630 0.000000 21 H 4.930220 4.194176 2.914063 2.302321 1.820103 22 H 5.076062 4.402633 4.582097 3.402502 3.974277 23 H 4.584773 2.918497 4.155402 2.680129 4.845228 21 22 23 21 H 0.000000 22 H 2.522658 0.000000 23 H 3.688841 2.532400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527671 1.269471 0.128873 2 6 0 -1.412501 0.721556 1.407601 3 6 0 -1.325177 -0.683272 1.488965 4 6 0 -1.379949 -1.371176 0.280348 5 6 0 -2.420604 -0.928735 -0.699495 6 6 0 -2.519477 0.601488 -0.774372 7 6 0 1.528710 1.196510 -0.149798 8 6 0 1.827494 -1.047191 -0.094682 9 8 0 2.180010 0.158912 0.549636 10 8 0 1.946646 2.333673 -0.039338 11 8 0 2.537375 -2.022571 0.063398 12 6 0 0.415256 0.592853 -0.951021 13 6 0 0.605936 -0.802695 -0.920380 14 1 0 -1.513433 2.373258 0.080662 15 1 0 -1.330659 1.345981 2.308308 16 1 0 -1.154978 -1.186616 2.450163 17 1 0 -1.189269 -2.458484 0.322027 18 1 0 -3.403760 -1.339908 -0.350183 19 1 0 -2.197543 -1.347161 -1.712945 20 1 0 -3.544634 0.911883 -0.443243 21 1 0 -2.363254 0.946333 -1.827413 22 1 0 0.153665 1.106227 -1.885356 23 1 0 0.479510 -1.404463 -1.827819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532915 0.7087330 0.5714361 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 456.0127718790 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000243 -0.004623 0.003031 Ang= 0.63 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) = -0.105493794395E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004247000 0.023236187 0.023831630 2 6 -0.002341164 -0.005546787 -0.010960140 3 6 0.001366227 -0.002581543 -0.013697780 4 6 -0.018971935 0.007778310 0.026098592 5 6 0.016190209 -0.011748342 -0.012304619 6 6 -0.004309382 -0.021086620 -0.008435865 7 6 -0.009739181 0.016339076 0.014464300 8 6 -0.006388098 0.018112977 0.013758946 9 8 0.004046988 -0.010843118 -0.011024515 10 8 0.004061287 -0.004222291 0.003565014 11 8 0.002635806 -0.004628895 0.004100807 12 6 -0.007406220 -0.018143738 -0.014304043 13 6 0.023907554 0.009145622 -0.012728271 14 1 -0.000480516 -0.007733147 -0.010406714 15 1 0.002140282 -0.006261704 -0.002942822 16 1 0.002080173 -0.005576163 -0.002997476 17 1 0.001570184 -0.003743264 -0.008547607 18 1 -0.002355780 -0.000396069 -0.000212477 19 1 -0.001146450 0.000858872 -0.000332429 20 1 0.001787431 0.001581385 -0.001145369 21 1 -0.000744698 0.001556541 -0.000559499 22 1 0.000916411 0.015153623 0.010252754 23 1 -0.011066126 0.008749090 0.014527582 ------------------------------------------------------------------- Cartesian Forces: Max 0.026098592 RMS 0.010541391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018820146 RMS 0.004741416 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09940 0.00134 0.00213 0.00386 0.00729 Eigenvalues --- 0.00789 0.01021 0.01207 0.01379 0.01619 Eigenvalues --- 0.01702 0.02093 0.02270 0.02374 0.02568 Eigenvalues --- 0.02732 0.03080 0.03266 0.03437 0.03478 Eigenvalues --- 0.03613 0.03688 0.03878 0.03981 0.04347 Eigenvalues --- 0.04397 0.05157 0.06536 0.06658 0.06950 Eigenvalues --- 0.07863 0.09414 0.09791 0.09969 0.10271 Eigenvalues --- 0.11261 0.13598 0.15176 0.15377 0.16525 Eigenvalues --- 0.25183 0.26210 0.26616 0.27793 0.27906 Eigenvalues --- 0.30324 0.31437 0.32396 0.32896 0.33129 Eigenvalues --- 0.33238 0.33962 0.34080 0.34210 0.35408 Eigenvalues --- 0.36574 0.37134 0.37331 0.41991 0.49668 Eigenvalues --- 0.69646 1.20849 1.21667 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 -0.66278 -0.61854 0.18082 0.12004 0.11553 R5 D2 D32 D69 D85 1 -0.08568 0.07800 -0.07597 0.07311 -0.07205 RFO step: Lambda0=3.800505326D-04 Lambda=-4.17052746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07575627 RMS(Int)= 0.00251116 Iteration 2 RMS(Cart)= 0.00252510 RMS(Int)= 0.00148304 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00148304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 -0.00776 0.00000 -0.02450 -0.02425 2.61367 R2 2.83190 -0.00380 0.00000 -0.01117 -0.01155 2.82035 R3 4.39090 -0.01696 0.00000 -0.05554 -0.05600 4.33490 R4 2.08802 -0.00086 0.00000 -0.00404 -0.00404 2.08398 R5 2.66430 0.00286 0.00000 0.01548 0.01612 2.68043 R6 2.07687 -0.00060 0.00000 0.00028 0.00028 2.07715 R7 2.63003 -0.00882 0.00000 -0.02800 -0.02765 2.60238 R8 2.07545 -0.00060 0.00000 0.00096 0.00096 2.07641 R9 2.82753 -0.00457 0.00000 -0.01138 -0.01109 2.81644 R10 4.51509 -0.01882 0.00000 -0.12570 -0.12553 4.38955 R11 2.08756 -0.00088 0.00000 -0.00353 -0.00353 2.08403 R12 2.90119 -0.00143 0.00000 -0.00902 -0.00914 2.89205 R13 2.11926 0.00093 0.00000 0.00496 0.00496 2.12422 R14 2.11440 0.00068 0.00000 0.00285 0.00285 2.11724 R15 2.11863 0.00098 0.00000 0.00523 0.00523 2.12386 R16 2.11465 0.00066 0.00000 0.00261 0.00261 2.11727 R17 2.66579 -0.00306 0.00000 -0.00125 -0.00192 2.66387 R18 2.29896 0.00334 0.00000 0.00361 0.00361 2.30257 R19 2.83216 -0.00212 0.00000 -0.00909 -0.00847 2.82369 R20 2.66853 -0.00317 0.00000 -0.00224 -0.00313 2.66540 R21 2.29917 0.00325 0.00000 0.00347 0.00347 2.30264 R22 2.82434 -0.00132 0.00000 -0.00599 -0.00604 2.81830 R23 2.66234 -0.01000 0.00000 -0.02759 -0.02717 2.63517 R24 2.07437 -0.00100 0.00000 -0.00624 -0.00624 2.06813 R25 2.07143 -0.00138 0.00000 -0.00678 -0.00678 2.06465 A1 2.01726 0.00566 0.00000 0.04596 0.04123 2.05849 A2 1.81569 -0.00490 0.00000 -0.04500 -0.04347 1.77221 A3 2.01641 0.00266 0.00000 0.03977 0.03678 2.05318 A4 1.71478 -0.00662 0.00000 -0.06371 -0.06240 1.65238 A5 2.01253 0.00157 0.00000 0.01694 0.01250 2.02503 A6 1.83366 -0.00256 0.00000 -0.03830 -0.03783 1.79583 A7 2.03652 0.00103 0.00000 0.01486 0.01392 2.05044 A8 2.13397 -0.00114 0.00000 -0.00573 -0.00543 2.12854 A9 2.11088 0.00004 0.00000 -0.01080 -0.01054 2.10034 A10 2.02633 0.00128 0.00000 0.01971 0.01887 2.04521 A11 2.11386 0.00007 0.00000 -0.01352 -0.01329 2.10057 A12 2.14075 -0.00143 0.00000 -0.00805 -0.00784 2.13291 A13 2.03746 0.00599 0.00000 0.04104 0.03556 2.07302 A14 1.86096 -0.00641 0.00000 -0.05764 -0.05630 1.80466 A15 2.03414 0.00196 0.00000 0.03432 0.03275 2.06689 A16 1.75038 -0.00794 0.00000 -0.07306 -0.07198 1.67840 A17 2.02173 0.00050 0.00000 0.00737 0.00457 2.02629 A18 1.68070 0.00092 0.00000 -0.00025 0.00003 1.68073 A19 1.95138 0.00115 0.00000 0.01926 0.01893 1.97031 A20 1.87270 -0.00118 0.00000 -0.00691 -0.00674 1.86596 A21 1.92188 0.00033 0.00000 -0.00052 -0.00065 1.92122 A22 1.90093 -0.00033 0.00000 -0.00472 -0.00494 1.89600 A23 1.91921 0.00061 0.00000 0.00225 0.00256 1.92177 A24 1.89630 -0.00068 0.00000 -0.01048 -0.01055 1.88576 A25 1.95225 0.00094 0.00000 0.01542 0.01439 1.96664 A26 1.87942 -0.00097 0.00000 -0.00970 -0.00949 1.86994 A27 1.91499 0.00041 0.00000 0.00500 0.00526 1.92025 A28 1.89699 -0.00046 0.00000 -0.00150 -0.00144 1.89555 A29 1.92204 0.00076 0.00000 0.00122 0.00162 1.92366 A30 1.89681 -0.00077 0.00000 -0.01152 -0.01166 1.88515 A31 2.07590 -0.00715 0.00000 -0.02812 -0.02815 2.04775 A32 1.88790 0.00102 0.00000 0.00392 0.00400 1.89190 A33 2.31892 0.00609 0.00000 0.02415 0.02410 2.34303 A34 2.07120 -0.00721 0.00000 -0.02625 -0.02575 2.04545 A35 1.89271 0.00162 0.00000 0.00371 0.00277 1.89549 A36 2.31829 0.00553 0.00000 0.02212 0.02253 2.34083 A37 1.86162 -0.00147 0.00000 0.00921 0.00739 1.86901 A38 1.82914 -0.00535 0.00000 -0.04427 -0.04391 1.78523 A39 1.97307 -0.00053 0.00000 -0.02906 -0.02963 1.94344 A40 1.63097 -0.00525 0.00000 -0.06376 -0.06120 1.56976 A41 1.86168 0.00150 0.00000 0.00962 0.00748 1.86916 A42 2.03054 0.00346 0.00000 0.04311 0.03821 2.06874 A43 2.11067 0.00355 0.00000 0.05379 0.05030 2.16097 A44 1.94204 -0.00654 0.00000 -0.07331 -0.07370 1.86834 A45 1.70532 0.00511 0.00000 0.06065 0.06140 1.76672 A46 1.76150 -0.00769 0.00000 -0.11095 -0.11144 1.65006 A47 1.85947 -0.00015 0.00000 0.00656 0.00698 1.86645 A48 2.05083 0.00448 0.00000 0.04354 0.03416 2.08499 A49 2.10619 0.00288 0.00000 0.04977 0.04944 2.15563 D1 0.79865 -0.00996 0.00000 -0.10170 -0.10263 0.69602 D2 -2.40700 -0.01111 0.00000 -0.13160 -0.13268 -2.53969 D3 -1.05970 -0.00161 0.00000 -0.01925 -0.01895 -1.07865 D4 2.01784 -0.00276 0.00000 -0.04916 -0.04900 1.96883 D5 -3.05974 0.00332 0.00000 0.03637 0.03774 -3.02200 D6 0.01779 0.00217 0.00000 0.00647 0.00769 0.02548 D7 -0.76836 0.00937 0.00000 0.09500 0.09614 -0.67223 D8 1.31480 0.00874 0.00000 0.09607 0.09673 1.41153 D9 -2.90673 0.00748 0.00000 0.07943 0.08023 -2.82650 D10 1.15043 0.00184 0.00000 0.02225 0.02215 1.17257 D11 -3.04959 0.00120 0.00000 0.02332 0.02274 -3.02685 D12 -0.98794 -0.00006 0.00000 0.00669 0.00624 -0.98170 D13 3.08843 -0.00432 0.00000 -0.05217 -0.05180 3.03663 D14 -1.11159 -0.00496 0.00000 -0.05110 -0.05121 -1.16280 D15 0.95006 -0.00622 0.00000 -0.06773 -0.06771 0.88236 D16 -1.06450 0.00249 0.00000 0.03154 0.03141 -1.03309 D17 0.95613 0.00082 0.00000 0.00198 0.00200 0.95813 D18 -3.13105 0.00172 0.00000 0.01662 0.01669 -3.11436 D19 3.14045 0.00034 0.00000 0.01921 0.01923 -3.12350 D20 -1.12210 -0.00134 0.00000 -0.01035 -0.01018 -1.13228 D21 1.07390 -0.00044 0.00000 0.00429 0.00451 1.07841 D22 1.06174 0.00202 0.00000 0.03773 0.03747 1.09921 D23 3.08236 0.00034 0.00000 0.00817 0.00806 3.09043 D24 -1.00482 0.00125 0.00000 0.02281 0.02275 -0.98207 D25 -0.01301 -0.00009 0.00000 0.00349 0.00364 -0.00937 D26 3.05855 -0.00132 0.00000 -0.02599 -0.02594 3.03261 D27 -3.09145 0.00109 0.00000 0.03279 0.03300 -3.05845 D28 -0.01988 -0.00014 0.00000 0.00331 0.00342 -0.01646 D29 -0.77416 0.01009 0.00000 0.09961 0.10052 -0.67364 D30 1.16400 -0.00082 0.00000 -0.00705 -0.00715 1.15685 D31 3.01561 -0.00271 0.00000 -0.02667 -0.02787 2.98774 D32 2.43864 0.01126 0.00000 0.12980 0.13090 2.56954 D33 -1.90639 0.00036 0.00000 0.02314 0.02323 -1.88316 D34 -0.05478 -0.00153 0.00000 0.00352 0.00251 -0.05227 D35 0.73539 -0.00963 0.00000 -0.09591 -0.09682 0.63857 D36 -1.34783 -0.00914 0.00000 -0.09696 -0.09747 -1.44531 D37 2.87441 -0.00782 0.00000 -0.08011 -0.08067 2.79374 D38 -1.26561 0.00055 0.00000 0.00214 0.00211 -1.26350 D39 2.93435 0.00104 0.00000 0.00108 0.00146 2.93581 D40 0.87341 0.00236 0.00000 0.01794 0.01826 0.89167 D41 -3.04978 0.00360 0.00000 0.03936 0.03878 -3.01100 D42 1.15019 0.00409 0.00000 0.03830 0.03812 1.18831 D43 -0.91076 0.00541 0.00000 0.05516 0.05493 -0.85583 D44 0.92854 0.00037 0.00000 0.01979 0.01601 0.94454 D45 -1.01156 0.00007 0.00000 0.00568 0.00462 -1.00694 D46 3.11790 -0.00240 0.00000 -0.03435 -0.03163 3.08627 D47 3.05960 0.00078 0.00000 0.00846 0.00664 3.06624 D48 1.11950 0.00049 0.00000 -0.00565 -0.00475 1.11475 D49 -1.03422 -0.00198 0.00000 -0.04568 -0.04100 -1.07522 D50 -1.16842 -0.00020 0.00000 -0.00004 -0.00302 -1.17144 D51 -3.10852 -0.00050 0.00000 -0.01415 -0.01441 -3.12293 D52 1.02095 -0.00297 0.00000 -0.05417 -0.05066 0.97028 D53 0.02294 0.00019 0.00000 -0.00071 -0.00084 0.02210 D54 -2.04984 0.00112 0.00000 0.00291 0.00311 -2.04673 D55 2.15728 0.00189 0.00000 0.01713 0.01720 2.17448 D56 2.08943 -0.00078 0.00000 -0.00060 -0.00089 2.08854 D57 0.01664 0.00015 0.00000 0.00302 0.00305 0.01970 D58 -2.05942 0.00092 0.00000 0.01724 0.01715 -2.04227 D59 -2.11760 -0.00145 0.00000 -0.01488 -0.01517 -2.13276 D60 2.09280 -0.00052 0.00000 -0.01127 -0.01122 2.08158 D61 0.01674 0.00025 0.00000 0.00295 0.00287 0.01961 D62 -2.78900 -0.00637 0.00000 -0.08709 -0.08742 -2.87642 D63 0.32422 -0.00707 0.00000 -0.08819 -0.08853 0.23569 D64 1.89216 0.00188 0.00000 0.00749 0.00748 1.89964 D65 -0.20435 0.00444 0.00000 0.05836 0.05878 -0.14557 D66 -2.61863 -0.00601 0.00000 -0.07626 -0.07666 -2.69529 D67 -1.28331 0.00072 0.00000 0.00489 0.00479 -1.27852 D68 2.90337 0.00328 0.00000 0.05576 0.05609 2.95946 D69 0.48908 -0.00716 0.00000 -0.07886 -0.07935 0.40974 D70 2.77899 0.00536 0.00000 0.07583 0.07700 2.85599 D71 -0.32120 0.00653 0.00000 0.08425 0.08474 -0.23645 D72 -1.64624 -0.00637 0.00000 -0.08965 -0.08966 -1.73590 D73 0.19353 -0.00328 0.00000 -0.04712 -0.04738 0.14615 D74 2.61943 0.00570 0.00000 0.08283 0.08539 2.70482 D75 1.54490 -0.00452 0.00000 -0.07783 -0.07829 1.46660 D76 -2.89852 -0.00143 0.00000 -0.03531 -0.03601 -2.93453 D77 -0.47262 0.00755 0.00000 0.09464 0.09676 -0.37586 D78 0.01179 0.00005 0.00000 0.00254 0.00257 0.01436 D79 -1.99474 0.00517 0.00000 0.05629 0.05618 -1.93856 D80 1.89009 -0.00489 0.00000 -0.07477 -0.07468 1.81541 D81 2.01295 -0.00578 0.00000 -0.06031 -0.06032 1.95263 D82 0.00642 -0.00066 0.00000 -0.00656 -0.00671 -0.00029 D83 -2.39194 -0.01072 0.00000 -0.13762 -0.13757 -2.52950 D84 -1.89654 0.00515 0.00000 0.07522 0.07656 -1.81997 D85 2.38012 0.01027 0.00000 0.12897 0.13017 2.51029 D86 -0.01824 0.00021 0.00000 -0.00209 -0.00069 -0.01892 Item Value Threshold Converged? Maximum Force 0.018820 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.297628 0.001800 NO RMS Displacement 0.076055 0.001200 NO Predicted change in Energy=-2.733329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988705 1.330961 0.228447 2 6 0 0.859747 0.778208 1.489712 3 6 0 -0.374077 0.155246 1.808322 4 6 0 -1.350832 0.160933 0.837564 5 6 0 -1.515977 1.377849 -0.006899 6 6 0 -0.185177 2.055798 -0.340818 7 6 0 1.849929 -1.397146 -0.648679 8 6 0 -0.090684 -2.482306 -0.199923 9 8 0 1.294932 -2.479584 0.063675 10 8 0 3.060243 -1.381256 -0.788493 11 8 0 -0.705924 -3.500234 0.064770 12 6 0 0.735495 -0.514962 -1.109673 13 6 0 -0.457072 -1.182715 -0.833196 14 1 0 1.981247 1.712501 -0.063858 15 1 0 1.701541 0.736049 2.195264 16 1 0 -0.493542 -0.387668 2.756116 17 1 0 -2.259684 -0.441192 1.003828 18 1 0 -2.149296 2.098706 0.578631 19 1 0 -2.064327 1.120450 -0.949422 20 1 0 -0.186087 3.087114 0.105875 21 1 0 -0.070960 2.159043 -1.450597 22 1 0 0.893791 0.107223 -1.995987 23 1 0 -1.341787 -1.126669 -1.471816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.394887 1.418420 0.000000 4 C 2.685782 2.385998 1.377118 0.000000 5 C 2.516152 2.871146 2.468546 1.490394 0.000000 6 C 1.492464 2.464740 2.875166 2.517508 1.530407 7 C 2.992261 3.207077 3.659642 3.857642 4.409286 8 C 3.986175 3.793302 3.327167 3.106617 4.119407 9 O 3.826379 3.582761 3.573753 3.817238 4.773466 10 O 3.561117 3.833495 4.571525 4.947726 5.400494 11 O 5.122402 4.773557 4.063574 3.797007 4.945403 12 C 2.293929 2.905947 3.192965 2.932802 3.141332 13 C 3.088029 3.312874 2.962202 2.322851 2.891459 14 H 1.102794 2.131723 3.387868 3.784531 3.513661 15 H 2.174954 1.099180 2.189805 3.389851 3.951437 16 H 3.397035 2.189620 1.098791 2.171808 3.434629 17 H 3.780710 3.384356 2.135055 1.102819 2.209882 18 H 3.249479 3.410004 2.905267 2.111765 1.124088 19 H 3.279130 3.823181 3.375457 2.150132 1.120398 20 H 2.116420 2.887875 3.395514 3.233347 2.168620 21 H 2.151232 3.379104 3.837660 3.296391 2.186916 22 H 2.540600 3.549856 4.010307 3.615277 3.373120 23 H 3.789728 4.152826 3.652270 2.644095 2.906705 6 7 8 9 10 6 C 0.000000 7 C 4.019858 0.000000 8 C 4.541274 2.268245 0.000000 9 O 4.787904 1.409661 1.410469 0.000000 10 O 4.748315 1.218466 3.389257 2.246962 0.000000 11 O 5.595102 3.385908 1.218507 2.246142 4.404786 12 C 2.836826 1.494232 2.319625 2.355728 2.501614 13 C 3.286994 2.324281 1.491379 2.357067 3.523197 14 H 2.210871 3.166885 4.680579 4.249808 3.355690 15 H 3.425369 3.558167 4.393951 3.879342 3.902801 16 H 3.956843 4.254824 3.645267 3.850193 5.116723 17 H 3.513774 4.531396 3.212433 4.204072 5.691902 18 H 2.169099 5.451704 5.082293 5.752271 6.412367 19 H 2.185516 4.663704 4.175747 5.027050 5.704879 20 H 1.123898 4.982299 5.578625 5.760497 5.595077 21 H 1.120409 4.120603 4.806942 5.067104 4.772476 22 H 2.775013 2.234405 3.301621 3.330870 2.892598 23 H 3.570014 3.307230 2.240697 3.337724 4.462019 11 12 13 14 15 11 O 0.000000 12 C 3.516938 0.000000 13 C 2.497832 1.394471 0.000000 14 H 5.866007 2.758118 3.862584 0.000000 15 H 5.317987 3.663452 4.184834 2.476959 0.000000 16 H 4.120257 4.058455 3.676491 4.299714 2.528969 17 H 3.557209 3.666528 2.678418 4.874817 4.300781 18 H 5.804783 4.243071 3.952797 4.198015 4.393095 19 H 4.921845 3.246422 2.810933 4.183469 4.921237 20 H 6.607955 3.911754 4.380265 2.572102 3.668269 21 H 5.892956 2.813699 3.420177 2.516744 4.296391 22 H 4.451916 1.094406 2.200195 2.737261 4.314448 23 H 2.898142 2.195549 1.092565 4.591926 5.116546 16 17 18 19 20 16 H 0.000000 17 H 2.488500 0.000000 18 H 3.696622 2.577608 0.000000 19 H 4.297999 2.508401 1.816357 0.000000 20 H 4.380915 4.189877 2.248252 2.917054 0.000000 21 H 4.935660 4.192366 2.905320 2.302903 1.815813 22 H 4.975147 4.386804 4.455899 3.297330 3.803118 23 H 4.375048 2.727861 3.906334 2.417540 4.645505 21 22 23 21 H 0.000000 22 H 2.331986 0.000000 23 H 3.522975 2.606733 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480063 1.298105 0.195748 2 6 0 -1.245998 0.718731 1.429643 3 6 0 -1.170995 -0.696641 1.484526 4 6 0 -1.349022 -1.382309 0.303587 5 6 0 -2.371819 -0.892259 -0.663374 6 6 0 -2.459994 0.634775 -0.713744 7 6 0 1.486082 1.188053 -0.183062 8 6 0 1.710079 -1.068646 -0.137532 9 8 0 2.153117 0.127890 0.463670 10 8 0 1.927272 2.311454 -0.015789 11 8 0 2.377079 -2.069705 0.056765 12 6 0 0.363517 0.617932 -0.987759 13 6 0 0.501858 -0.769363 -0.959020 14 1 0 -1.424239 2.397392 0.127886 15 1 0 -1.034813 1.321060 2.324515 16 1 0 -0.886164 -1.201812 2.417808 17 1 0 -1.150094 -2.466968 0.291226 18 1 0 -3.363595 -1.298272 -0.324097 19 1 0 -2.161240 -1.299873 -1.685527 20 1 0 -3.486504 0.945965 -0.378207 21 1 0 -2.314329 0.996592 -1.764071 22 1 0 0.008740 1.176690 -1.859337 23 1 0 0.250622 -1.418151 -1.801430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2474192 0.7583504 0.6007412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.3836690690 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.005695 -0.013567 0.007492 Ang= -1.89 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) = -0.370828757024E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.002986942 0.018687817 0.017439521 2 6 -0.004652721 -0.005175653 -0.004859905 3 6 0.007488087 0.000100324 -0.005192320 4 6 -0.016270534 0.005959099 0.015314239 5 6 0.009161393 -0.005671736 -0.008230441 6 6 -0.002973980 -0.012746595 -0.005306774 7 6 -0.002738570 0.009154915 0.010028386 8 6 -0.003691370 0.007790877 0.009770361 9 8 0.002160643 -0.006999993 -0.007316988 10 8 0.001059734 -0.000921177 0.002020202 11 8 0.000719592 -0.000616593 0.002793564 12 6 -0.000755711 -0.013849542 -0.014115420 13 6 0.012783191 0.000925234 -0.011227753 14 1 -0.000240880 -0.004829939 -0.007087872 15 1 0.001296281 -0.004778944 -0.002142541 16 1 0.001863053 -0.003851379 -0.002043107 17 1 0.000397041 -0.002212165 -0.005093399 18 1 -0.001824520 -0.000269851 -0.000803537 19 1 -0.000533701 0.000884735 -0.000217893 20 1 0.001022798 0.001043122 -0.001348512 21 1 -0.000719453 0.001074058 -0.000150008 22 1 0.000869651 0.010158663 0.007369069 23 1 -0.007406965 0.006144722 0.010401128 ------------------------------------------------------------------- Cartesian Forces: Max 0.018687817 RMS 0.007047597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007898820 RMS 0.002693533 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 --- -0.09932 0.00134 0.00214 0.00425 0.00724 Eigenvalues --- 0.00789 0.01029 0.01192 0.01374 0.01645 Eigenvalues --- 0.01753 0.02074 0.02236 0.02331 0.02676 Eigenvalues --- 0.02845 0.03101 0.03208 0.03381 0.03431 Eigenvalues --- 0.03609 0.03664 0.03853 0.03956 0.04294 Eigenvalues --- 0.04336 0.05073 0.06518 0.06648 0.06936 Eigenvalues --- 0.07751 0.09364 0.09712 0.09933 0.10214 Eigenvalues --- 0.11225 0.13438 0.15164 0.15281 0.16378 Eigenvalues --- 0.25072 0.26118 0.26552 0.27613 0.27792 Eigenvalues --- 0.30291 0.31373 0.32386 0.32826 0.33129 Eigenvalues --- 0.33234 0.33949 0.34073 0.34185 0.35408 Eigenvalues --- 0.36573 0.37136 0.37342 0.42052 0.49674 Eigenvalues --- 0.69557 1.20841 1.21661 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 -0.65893 -0.61429 0.18367 0.11902 0.11416 R5 D2 D32 D85 D83 1 -0.08823 0.08283 -0.08020 -0.07805 0.07718 RFO step: Lambda0=2.006524215D-06 Lambda=-2.09814127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.08079590 RMS(Int)= 0.00247121 Iteration 2 RMS(Cart)= 0.00268840 RMS(Int)= 0.00139755 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00139755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00255 0.00000 -0.00576 -0.00603 2.60765 R2 2.82035 -0.00036 0.00000 -0.00500 -0.00536 2.81499 R3 4.33490 -0.00619 0.00000 -0.07412 -0.07430 4.26060 R4 2.08398 -0.00001 0.00000 -0.00283 -0.00283 2.08114 R5 2.68043 -0.00180 0.00000 -0.00530 -0.00529 2.67513 R6 2.07715 -0.00020 0.00000 0.00133 0.00133 2.07848 R7 2.60238 0.00035 0.00000 0.01629 0.01657 2.61894 R8 2.07641 -0.00006 0.00000 0.00109 0.00109 2.07750 R9 2.81644 -0.00011 0.00000 -0.00074 -0.00061 2.81583 R10 4.38955 -0.00790 0.00000 -0.15394 -0.15361 4.23595 R11 2.08403 0.00011 0.00000 -0.00214 -0.00214 2.08188 R12 2.89205 -0.00047 0.00000 -0.00815 -0.00844 2.88361 R13 2.12422 0.00044 0.00000 0.00328 0.00328 2.12750 R14 2.11724 0.00024 0.00000 0.00222 0.00222 2.11946 R15 2.12386 0.00042 0.00000 0.00389 0.00389 2.12775 R16 2.11727 0.00017 0.00000 0.00202 0.00202 2.11929 R17 2.66387 -0.00010 0.00000 0.00114 0.00077 2.66464 R18 2.30257 0.00081 0.00000 0.00232 0.00232 2.30488 R19 2.82369 -0.00046 0.00000 -0.00746 -0.00681 2.81688 R20 2.66540 -0.00030 0.00000 -0.00245 -0.00329 2.66211 R21 2.30264 0.00076 0.00000 0.00210 0.00210 2.30474 R22 2.81830 0.00036 0.00000 -0.00236 -0.00257 2.81573 R23 2.63517 -0.00254 0.00000 0.00511 0.00612 2.64129 R24 2.06813 -0.00007 0.00000 -0.00477 -0.00477 2.06336 R25 2.06465 0.00023 0.00000 -0.00287 -0.00287 2.06178 A1 2.05849 0.00272 0.00000 0.03065 0.02758 2.08607 A2 1.77221 -0.00304 0.00000 -0.05334 -0.05287 1.71935 A3 2.05318 0.00159 0.00000 0.03521 0.03160 2.08479 A4 1.65238 -0.00308 0.00000 -0.02809 -0.02724 1.62514 A5 2.02503 0.00037 0.00000 0.00866 0.00544 2.03047 A6 1.79583 -0.00219 0.00000 -0.05106 -0.05032 1.74550 A7 2.05044 0.00141 0.00000 0.01567 0.01471 2.06516 A8 2.12854 -0.00076 0.00000 -0.00997 -0.00962 2.11892 A9 2.10034 -0.00072 0.00000 -0.00799 -0.00775 2.09259 A10 2.04521 0.00063 0.00000 0.01573 0.01529 2.06050 A11 2.10057 -0.00033 0.00000 -0.00692 -0.00693 2.09364 A12 2.13291 -0.00039 0.00000 -0.01158 -0.01159 2.12132 A13 2.07302 0.00241 0.00000 0.01923 0.01550 2.08851 A14 1.80466 -0.00436 0.00000 -0.07397 -0.07346 1.73119 A15 2.06689 0.00149 0.00000 0.02556 0.02441 2.09131 A16 1.67840 -0.00369 0.00000 -0.04129 -0.04126 1.63714 A17 2.02629 0.00000 0.00000 0.00723 0.00602 2.03231 A18 1.68073 0.00033 0.00000 0.01358 0.01423 1.69496 A19 1.97031 0.00015 0.00000 0.01558 0.01535 1.98567 A20 1.86596 -0.00025 0.00000 -0.00187 -0.00194 1.86402 A21 1.92122 0.00045 0.00000 0.00158 0.00168 1.92290 A22 1.89600 -0.00016 0.00000 0.00079 0.00078 1.89678 A23 1.92177 0.00048 0.00000 -0.00269 -0.00269 1.91908 A24 1.88576 -0.00073 0.00000 -0.01474 -0.01477 1.87098 A25 1.96664 0.00084 0.00000 0.01619 0.01544 1.98208 A26 1.86994 -0.00053 0.00000 -0.00577 -0.00551 1.86442 A27 1.92025 0.00033 0.00000 0.00492 0.00499 1.92523 A28 1.89555 -0.00035 0.00000 0.00147 0.00146 1.89700 A29 1.92366 0.00025 0.00000 -0.00260 -0.00231 1.92135 A30 1.88515 -0.00064 0.00000 -0.01573 -0.01584 1.86931 A31 2.04775 -0.00227 0.00000 -0.01596 -0.01596 2.03179 A32 1.89190 0.00024 0.00000 0.00570 0.00569 1.89759 A33 2.34303 0.00201 0.00000 0.01043 0.01042 2.35345 A34 2.04545 -0.00229 0.00000 -0.01233 -0.01164 2.03381 A35 1.89549 0.00044 0.00000 0.00278 0.00144 1.89693 A36 2.34083 0.00182 0.00000 0.00971 0.01037 2.35119 A37 1.86901 -0.00013 0.00000 0.01222 0.01014 1.87915 A38 1.78523 -0.00305 0.00000 -0.03480 -0.03512 1.75011 A39 1.94344 -0.00128 0.00000 -0.04859 -0.04860 1.89484 A40 1.56976 -0.00299 0.00000 -0.04315 -0.04111 1.52865 A41 1.86916 0.00083 0.00000 0.00202 -0.00065 1.86851 A42 2.06874 0.00165 0.00000 0.03763 0.03432 2.10307 A43 2.16097 0.00218 0.00000 0.04252 0.03898 2.19995 A44 1.86834 -0.00403 0.00000 -0.07994 -0.08009 1.78825 A45 1.76672 0.00320 0.00000 0.07711 0.07798 1.84470 A46 1.65006 -0.00546 0.00000 -0.11706 -0.11806 1.53200 A47 1.86645 -0.00007 0.00000 0.00394 0.00457 1.87102 A48 2.08499 0.00191 0.00000 0.02627 0.01603 2.10102 A49 2.15563 0.00226 0.00000 0.04881 0.04927 2.20490 D1 0.69602 -0.00622 0.00000 -0.09499 -0.09551 0.60051 D2 -2.53969 -0.00716 0.00000 -0.12318 -0.12405 -2.66374 D3 -1.07865 -0.00170 0.00000 -0.04057 -0.04005 -1.11870 D4 1.96883 -0.00263 0.00000 -0.06876 -0.06860 1.90024 D5 -3.02200 0.00222 0.00000 0.04032 0.04211 -2.97989 D6 0.02548 0.00128 0.00000 0.01214 0.01357 0.03905 D7 -0.67223 0.00590 0.00000 0.08538 0.08599 -0.58624 D8 1.41153 0.00562 0.00000 0.09296 0.09330 1.50484 D9 -2.82650 0.00473 0.00000 0.07357 0.07399 -2.75250 D10 1.17257 0.00126 0.00000 0.01477 0.01451 1.18709 D11 -3.02685 0.00098 0.00000 0.02235 0.02183 -3.00502 D12 -0.98170 0.00009 0.00000 0.00297 0.00252 -0.97918 D13 3.03663 -0.00279 0.00000 -0.05629 -0.05573 2.98090 D14 -1.16280 -0.00307 0.00000 -0.04871 -0.04842 -1.21121 D15 0.88236 -0.00395 0.00000 -0.06810 -0.06772 0.81463 D16 -1.03309 0.00184 0.00000 0.05172 0.05089 -0.98220 D17 0.95813 0.00066 0.00000 0.01567 0.01526 0.97339 D18 -3.11436 0.00125 0.00000 0.02789 0.02784 -3.08652 D19 -3.12350 0.00052 0.00000 0.03896 0.03865 -3.08486 D20 -1.13228 -0.00067 0.00000 0.00291 0.00301 -1.12927 D21 1.07841 -0.00007 0.00000 0.01513 0.01559 1.09400 D22 1.09921 0.00154 0.00000 0.04935 0.04945 1.14865 D23 3.09043 0.00035 0.00000 0.01331 0.01381 3.10424 D24 -0.98207 0.00095 0.00000 0.02552 0.02640 -0.95567 D25 -0.00937 0.00004 0.00000 0.00952 0.00971 0.00033 D26 3.03261 -0.00093 0.00000 -0.02174 -0.02192 3.01069 D27 -3.05845 0.00097 0.00000 0.03737 0.03794 -3.02051 D28 -0.01646 -0.00001 0.00000 0.00612 0.00631 -0.01015 D29 -0.67364 0.00622 0.00000 0.08448 0.08472 -0.58892 D30 1.15685 -0.00004 0.00000 -0.00451 -0.00473 1.15212 D31 2.98774 -0.00177 0.00000 -0.02432 -0.02518 2.96255 D32 2.56954 0.00721 0.00000 0.11604 0.11656 2.68610 D33 -1.88316 0.00095 0.00000 0.02705 0.02711 -1.85604 D34 -0.05227 -0.00078 0.00000 0.00723 0.00666 -0.04561 D35 0.63857 -0.00630 0.00000 -0.08572 -0.08591 0.55266 D36 -1.44531 -0.00602 0.00000 -0.09461 -0.09470 -1.54001 D37 2.79374 -0.00524 0.00000 -0.07686 -0.07696 2.71678 D38 -1.26350 0.00039 0.00000 0.02129 0.02145 -1.24204 D39 2.93581 0.00067 0.00000 0.01240 0.01266 2.94848 D40 0.89167 0.00145 0.00000 0.03014 0.03040 0.92208 D41 -3.01100 0.00193 0.00000 0.02586 0.02564 -2.98536 D42 1.18831 0.00221 0.00000 0.01696 0.01685 1.20516 D43 -0.85583 0.00299 0.00000 0.03471 0.03459 -0.82124 D44 0.94454 0.00006 0.00000 0.00972 0.00525 0.94979 D45 -1.00694 0.00019 0.00000 0.00070 -0.00026 -1.00721 D46 3.08627 -0.00130 0.00000 -0.03368 -0.03080 3.05547 D47 3.06624 0.00016 0.00000 -0.00431 -0.00675 3.05949 D48 1.11475 0.00028 0.00000 -0.01333 -0.01227 1.10249 D49 -1.07522 -0.00121 0.00000 -0.04771 -0.04280 -1.11802 D50 -1.17144 -0.00045 0.00000 -0.00192 -0.00567 -1.17712 D51 -3.12293 -0.00032 0.00000 -0.01094 -0.01119 -3.13412 D52 0.97028 -0.00181 0.00000 -0.04532 -0.04172 0.92856 D53 0.02210 -0.00001 0.00000 -0.00174 -0.00161 0.02050 D54 -2.04673 0.00037 0.00000 -0.00542 -0.00523 -2.05196 D55 2.17448 0.00121 0.00000 0.01429 0.01439 2.18886 D56 2.08854 -0.00034 0.00000 0.00598 0.00600 2.09454 D57 0.01970 0.00003 0.00000 0.00231 0.00238 0.02208 D58 -2.04227 0.00087 0.00000 0.02202 0.02200 -2.02028 D59 -2.13276 -0.00105 0.00000 -0.01297 -0.01292 -2.14569 D60 2.08158 -0.00067 0.00000 -0.01664 -0.01655 2.06504 D61 0.01961 0.00017 0.00000 0.00307 0.00307 0.02268 D62 -2.87642 -0.00458 0.00000 -0.10179 -0.10194 -2.97836 D63 0.23569 -0.00488 0.00000 -0.09661 -0.09695 0.13874 D64 1.89964 0.00074 0.00000 -0.00546 -0.00514 1.89450 D65 -0.14557 0.00324 0.00000 0.06411 0.06419 -0.08138 D66 -2.69529 -0.00405 0.00000 -0.06535 -0.06551 -2.76080 D67 -1.27852 0.00025 0.00000 0.00028 0.00048 -1.27804 D68 2.95946 0.00276 0.00000 0.06986 0.06981 3.02927 D69 0.40974 -0.00454 0.00000 -0.05961 -0.05988 0.34986 D70 2.85599 0.00411 0.00000 0.09695 0.09734 2.95333 D71 -0.23645 0.00459 0.00000 0.09376 0.09394 -0.14251 D72 -1.73590 -0.00437 0.00000 -0.10937 -0.10949 -1.84539 D73 0.14615 -0.00248 0.00000 -0.05431 -0.05420 0.09195 D74 2.70482 0.00422 0.00000 0.07735 0.07860 2.78342 D75 1.46660 -0.00359 0.00000 -0.11237 -0.11279 1.35382 D76 -2.93453 -0.00170 0.00000 -0.05730 -0.05750 -2.99203 D77 -0.37586 0.00500 0.00000 0.07436 0.07531 -0.30055 D78 0.01436 0.00018 0.00000 0.00239 0.00226 0.01663 D79 -1.93856 0.00333 0.00000 0.05739 0.05700 -1.88156 D80 1.81541 -0.00352 0.00000 -0.07061 -0.07072 1.74469 D81 1.95263 -0.00358 0.00000 -0.06077 -0.06066 1.89197 D82 -0.00029 -0.00044 0.00000 -0.00578 -0.00593 -0.00621 D83 -2.52950 -0.00729 0.00000 -0.13377 -0.13365 -2.66315 D84 -1.81997 0.00393 0.00000 0.07408 0.07516 -1.74481 D85 2.51029 0.00708 0.00000 0.12908 0.12989 2.64019 D86 -0.01892 0.00023 0.00000 0.00108 0.00217 -0.01675 Item Value Threshold Converged? Maximum Force 0.007899 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.363970 0.001800 NO RMS Displacement 0.081310 0.001200 NO Predicted change in Energy=-1.433176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993566 1.328403 0.221127 2 6 0 0.877817 0.686874 1.437346 3 6 0 -0.352664 0.062023 1.752710 4 6 0 -1.375598 0.128890 0.820074 5 6 0 -1.516312 1.341435 -0.034471 6 6 0 -0.190040 2.023309 -0.357815 7 6 0 1.850734 -1.332107 -0.610162 8 6 0 -0.113361 -2.366724 -0.109758 9 8 0 1.279828 -2.412240 0.093877 10 8 0 3.067758 -1.318918 -0.689707 11 8 0 -0.749644 -3.340286 0.257375 12 6 0 0.754194 -0.463858 -1.125639 13 6 0 -0.451797 -1.097491 -0.813083 14 1 0 1.980860 1.686456 -0.110380 15 1 0 1.744871 0.556610 2.101422 16 1 0 -0.437063 -0.559926 2.655299 17 1 0 -2.281151 -0.483826 0.955215 18 1 0 -2.165231 2.065760 0.532745 19 1 0 -2.056385 1.085274 -0.983485 20 1 0 -0.202947 3.061943 0.076749 21 1 0 -0.073279 2.131674 -1.467924 22 1 0 0.928171 0.205613 -1.970473 23 1 0 -1.392123 -1.002538 -1.358199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379908 0.000000 3 C 2.400375 1.415619 0.000000 4 C 2.722225 2.402135 1.385884 0.000000 5 C 2.522893 2.885577 2.486964 1.490072 0.000000 6 C 1.489628 2.479715 2.885724 2.526222 1.525943 7 C 2.916178 3.035645 3.518768 3.819595 4.337770 8 C 3.871529 3.563765 3.069994 2.947188 3.965398 9 O 3.753738 3.401621 3.396871 3.746464 4.682409 10 O 3.484279 3.652861 4.423989 4.911110 5.340460 11 O 4.983649 4.500997 3.737556 3.569822 4.753048 12 C 2.254613 2.812181 3.128351 2.945024 3.099183 13 C 3.007263 3.164848 2.817374 2.241567 2.772687 14 H 1.101294 2.147399 3.399297 3.815438 3.514970 15 H 2.166941 1.099885 2.183087 3.400313 3.976595 16 H 3.396716 2.183307 1.099368 2.173330 3.466240 17 H 3.814031 3.403244 2.157084 1.101685 2.212698 18 H 3.258650 3.461181 2.964570 2.111290 1.125822 19 H 3.288222 3.824747 3.381785 2.151968 1.121572 20 H 2.111315 2.942827 3.439590 3.245065 2.167359 21 H 2.153206 3.381217 3.838489 3.307887 2.182112 22 H 2.463341 3.442002 3.939956 3.619447 3.318689 23 H 3.690402 3.977664 3.448408 2.454644 2.694790 6 7 8 9 10 6 C 0.000000 7 C 3.935385 0.000000 8 C 4.397703 2.275633 0.000000 9 O 4.694532 1.410069 1.408728 0.000000 10 O 4.679089 1.219691 3.399081 2.237420 0.000000 11 O 5.427685 3.398142 1.219617 2.237578 4.422154 12 C 2.768959 1.490628 2.324986 2.357902 2.504743 13 C 3.164676 2.323332 1.490019 2.355773 3.528671 14 H 2.210769 3.062423 4.562239 4.163228 3.247959 15 H 3.455855 3.306228 4.109529 3.613941 3.613590 16 H 3.976554 4.061220 3.318861 3.597174 4.903967 17 H 3.518880 4.499163 3.062480 4.140200 5.658089 18 H 2.167090 5.383281 4.926448 5.666879 6.350953 19 H 2.180508 4.609629 4.056479 4.952134 5.667740 20 H 1.125955 4.898686 5.432608 5.671472 5.520589 21 H 1.121480 4.054054 4.699128 4.991720 4.730572 22 H 2.674898 2.250811 3.341252 3.352366 2.922736 23 H 3.406101 3.344293 2.248296 3.351880 4.520786 11 12 13 14 15 11 O 0.000000 12 C 3.528185 0.000000 13 C 2.502943 1.397711 0.000000 14 H 5.732279 2.675689 3.763239 0.000000 15 H 4.980855 3.526574 4.006962 2.494856 0.000000 16 H 3.684854 3.965327 3.509824 4.305991 2.512821 17 H 3.315398 3.680173 2.617250 4.900036 4.313369 18 H 5.595091 4.203838 3.840998 4.212784 4.475174 19 H 4.778377 3.212378 2.714443 4.174096 4.923991 20 H 6.428067 3.846184 4.260824 2.587662 3.764305 21 H 5.777237 2.745662 3.316564 2.502126 4.304269 22 H 4.511293 1.091881 2.223048 2.600191 4.167796 23 H 2.913403 2.225070 1.091045 4.490518 4.923480 16 17 18 19 20 16 H 0.000000 17 H 2.509330 0.000000 18 H 3.792892 2.586949 0.000000 19 H 4.309250 2.504226 1.808910 0.000000 20 H 4.452153 4.202750 2.247415 2.909734 0.000000 21 H 4.937410 4.193702 2.895391 2.293980 1.807825 22 H 4.883409 4.397127 4.392651 3.264280 3.691771 23 H 4.149242 2.532057 3.686166 2.222749 4.471379 21 22 23 21 H 0.000000 22 H 2.228266 0.000000 23 H 3.402157 2.686685 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398656 1.337498 0.274038 2 6 0 -1.026999 0.708693 1.444774 3 6 0 -0.987777 -0.706252 1.464023 4 6 0 -1.325261 -1.383584 0.302989 5 6 0 -2.366253 -0.821200 -0.602757 6 6 0 -2.418398 0.703843 -0.607778 7 6 0 1.470382 1.166112 -0.219256 8 6 0 1.567223 -1.107272 -0.190068 9 8 0 2.130696 0.061875 0.357752 10 8 0 1.949544 2.264406 0.008340 11 8 0 2.150772 -2.153048 0.040780 12 6 0 0.318847 0.667971 -1.024114 13 6 0 0.376096 -0.728378 -1.001124 14 1 0 -1.289222 2.429946 0.187854 15 1 0 -0.656860 1.279196 2.309222 16 1 0 -0.578834 -1.232242 2.338500 17 1 0 -1.144289 -2.467773 0.228888 18 1 0 -3.357772 -1.214662 -0.242822 19 1 0 -2.217409 -1.202551 -1.646951 20 1 0 -3.426451 1.031655 -0.228115 21 1 0 -2.319628 1.089131 -1.656356 22 1 0 -0.105789 1.280582 -1.821982 23 1 0 -0.007072 -1.403737 -1.767578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2453962 0.8145633 0.6303125 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 464.9200450219 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.009455 -0.019498 0.015740 Ang= -3.07 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) = -0.504088823366E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.000410215 0.010497941 0.010350962 2 6 -0.004365450 -0.002648657 -0.001477431 3 6 -0.001932753 0.001625903 -0.008549535 4 6 0.000107808 0.005969508 0.015183364 5 6 0.003180032 -0.002187655 -0.002262028 6 6 -0.001398211 -0.004697352 -0.001790671 7 6 -0.000554169 0.003529785 0.004573057 8 6 -0.000465376 0.002913537 0.003348623 9 8 0.001493442 -0.003708218 -0.003835343 10 8 -0.000016895 0.000487056 0.000968857 11 8 -0.000256002 0.000793416 0.001971426 12 6 -0.005308535 -0.012903955 -0.006744046 13 6 0.010680647 -0.001026508 -0.009209812 14 1 0.000139658 -0.001911019 -0.003272439 15 1 0.000588971 -0.002716318 -0.001234068 16 1 0.000789353 -0.001872591 -0.001279393 17 1 0.000185554 -0.000503003 -0.001652750 18 1 -0.000935575 0.000006681 -0.000735732 19 1 -0.000414558 0.000593348 0.000007230 20 1 0.000255214 0.000565148 -0.000928196 21 1 -0.000312466 0.000449901 -0.000003175 22 1 0.000643731 0.004249838 0.003344498 23 1 -0.002514636 0.002493216 0.003226603 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183364 RMS 0.004268785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008399461 RMS 0.001456230 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 --- -0.09823 0.00134 0.00214 0.00474 0.00694 Eigenvalues --- 0.00773 0.01049 0.01139 0.01358 0.01647 Eigenvalues --- 0.01852 0.02048 0.02227 0.02272 0.02637 Eigenvalues --- 0.02842 0.03144 0.03286 0.03308 0.03492 Eigenvalues --- 0.03606 0.03640 0.03881 0.03928 0.04249 Eigenvalues --- 0.04259 0.05135 0.06493 0.06637 0.06921 Eigenvalues --- 0.07623 0.09307 0.09603 0.09894 0.10144 Eigenvalues --- 0.11191 0.13232 0.15105 0.15237 0.16224 Eigenvalues --- 0.24942 0.26012 0.26456 0.27302 0.27765 Eigenvalues --- 0.30257 0.31263 0.32345 0.32743 0.33128 Eigenvalues --- 0.33231 0.33926 0.34064 0.34149 0.35409 Eigenvalues --- 0.36577 0.37120 0.37347 0.41995 0.49622 Eigenvalues --- 0.69476 1.20828 1.21654 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R1 R7 1 0.64410 0.58261 -0.18218 -0.11738 -0.10683 D2 D83 D85 D32 R5 1 -0.10546 -0.10373 0.10370 0.10012 0.08968 RFO step: Lambda0=9.946946744D-04 Lambda=-4.67915402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07517873 RMS(Int)= 0.00312337 Iteration 2 RMS(Cart)= 0.00505905 RMS(Int)= 0.00050599 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00050598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60765 -0.00172 0.00000 0.01784 0.01710 2.62475 R2 2.81499 -0.00018 0.00000 0.00315 0.00355 2.81854 R3 4.26060 0.00193 0.00000 -0.23617 -0.23612 4.02448 R4 2.08114 0.00049 0.00000 0.00058 0.00058 2.08172 R5 2.67513 -0.00327 0.00000 -0.01616 -0.01636 2.65878 R6 2.07848 0.00004 0.00000 0.00023 0.00023 2.07871 R7 2.61894 -0.00840 0.00000 -0.01837 -0.01782 2.60112 R8 2.07750 -0.00005 0.00000 0.00228 0.00228 2.07979 R9 2.81583 -0.00009 0.00000 0.00163 0.00146 2.81729 R10 4.23595 0.00296 0.00000 -0.02368 -0.02379 4.21216 R11 2.08188 -0.00008 0.00000 0.00174 0.00174 2.08363 R12 2.88361 -0.00128 0.00000 -0.00495 -0.00467 2.87895 R13 2.12750 0.00017 0.00000 0.00120 0.00120 2.12870 R14 2.11946 0.00006 0.00000 0.00095 0.00095 2.12042 R15 2.12775 0.00016 0.00000 0.00047 0.00047 2.12822 R16 2.11929 0.00001 0.00000 0.00117 0.00117 2.12046 R17 2.66464 -0.00048 0.00000 -0.00514 -0.00494 2.65970 R18 2.30488 -0.00007 0.00000 0.00126 0.00126 2.30614 R19 2.81688 0.00013 0.00000 0.00286 0.00303 2.81991 R20 2.66211 0.00008 0.00000 0.00278 0.00273 2.66484 R21 2.30474 0.00009 0.00000 0.00125 0.00125 2.30600 R22 2.81573 0.00042 0.00000 -0.00454 -0.00477 2.81095 R23 2.64129 -0.00626 0.00000 0.00392 0.00375 2.64504 R24 2.06336 0.00012 0.00000 0.00232 0.00232 2.06568 R25 2.06178 0.00077 0.00000 0.00315 0.00315 2.06492 A1 2.08607 0.00046 0.00000 0.00518 0.00545 2.09152 A2 1.71935 -0.00254 0.00000 -0.04603 -0.04685 1.67250 A3 2.08479 0.00127 0.00000 0.00300 0.00094 2.08573 A4 1.62514 0.00077 0.00000 0.06099 0.06164 1.68679 A5 2.03047 -0.00034 0.00000 0.00869 0.00956 2.04003 A6 1.74550 -0.00144 0.00000 -0.05205 -0.05253 1.69297 A7 2.06516 0.00010 0.00000 -0.00169 -0.00251 2.06265 A8 2.11892 0.00009 0.00000 -0.00550 -0.00527 2.11365 A9 2.09259 -0.00026 0.00000 0.00429 0.00452 2.09711 A10 2.06050 0.00151 0.00000 0.00868 0.00924 2.06974 A11 2.09364 -0.00063 0.00000 -0.00299 -0.00338 2.09025 A12 2.12132 -0.00094 0.00000 -0.00767 -0.00798 2.11333 A13 2.08851 0.00162 0.00000 0.01747 0.01703 2.10555 A14 1.73119 -0.00245 0.00000 -0.09287 -0.09205 1.63915 A15 2.09131 0.00014 0.00000 0.00703 0.00655 2.09785 A16 1.63714 -0.00016 0.00000 0.01447 0.01391 1.65105 A17 2.03231 -0.00072 0.00000 -0.00522 -0.00561 2.02670 A18 1.69496 0.00004 0.00000 0.03280 0.03299 1.72795 A19 1.98567 -0.00042 0.00000 -0.00030 -0.00086 1.98480 A20 1.86402 0.00015 0.00000 0.00339 0.00377 1.86779 A21 1.92290 0.00045 0.00000 0.00421 0.00416 1.92706 A22 1.89678 0.00016 0.00000 0.00550 0.00547 1.90225 A23 1.91908 0.00021 0.00000 -0.00018 0.00017 1.91925 A24 1.87098 -0.00057 0.00000 -0.01340 -0.01348 1.85750 A25 1.98208 -0.00072 0.00000 0.00122 0.00126 1.98334 A26 1.86442 0.00043 0.00000 0.00460 0.00433 1.86875 A27 1.92523 0.00031 0.00000 0.00158 0.00180 1.92703 A28 1.89700 -0.00003 0.00000 0.00644 0.00647 1.90348 A29 1.92135 0.00054 0.00000 -0.00305 -0.00314 1.91821 A30 1.86931 -0.00053 0.00000 -0.01127 -0.01124 1.85806 A31 2.03179 -0.00028 0.00000 -0.00135 -0.00092 2.03087 A32 1.89759 0.00034 0.00000 0.00476 0.00386 1.90145 A33 2.35345 -0.00007 0.00000 -0.00313 -0.00271 2.35074 A34 2.03381 -0.00034 0.00000 -0.00862 -0.00800 2.02581 A35 1.89693 0.00044 0.00000 0.00442 0.00279 1.89973 A36 2.35119 -0.00009 0.00000 0.00559 0.00621 2.35740 A37 1.87915 -0.00160 0.00000 0.00504 0.00340 1.88255 A38 1.75011 -0.00149 0.00000 -0.02625 -0.02517 1.72494 A39 1.89484 -0.00078 0.00000 0.00065 0.00011 1.89495 A40 1.52865 -0.00112 0.00000 -0.00898 -0.00932 1.51934 A41 1.86851 0.00092 0.00000 -0.00140 -0.00228 1.86623 A42 2.10307 -0.00006 0.00000 0.00325 0.00312 2.10618 A43 2.19995 0.00079 0.00000 0.01492 0.01526 2.21521 A44 1.78825 -0.00208 0.00000 -0.05109 -0.05125 1.73700 A45 1.84470 0.00091 0.00000 0.01807 0.01781 1.86251 A46 1.53200 -0.00149 0.00000 -0.00710 -0.00659 1.52541 A47 1.87102 0.00030 0.00000 0.00242 0.00240 1.87342 A48 2.10102 0.00034 0.00000 0.00984 0.00947 2.11049 A49 2.20490 0.00065 0.00000 0.00601 0.00557 2.21047 D1 0.60051 -0.00220 0.00000 -0.02059 -0.02055 0.57996 D2 -2.66374 -0.00288 0.00000 -0.04748 -0.04754 -2.71128 D3 -1.11870 -0.00169 0.00000 -0.06598 -0.06599 -1.18468 D4 1.90024 -0.00238 0.00000 -0.09287 -0.09297 1.80726 D5 -2.97989 0.00123 0.00000 0.02435 0.02457 -2.95531 D6 0.03905 0.00054 0.00000 -0.00254 -0.00241 0.03663 D7 -0.58624 0.00275 0.00000 0.01768 0.01761 -0.56863 D8 1.50484 0.00258 0.00000 0.02953 0.02940 1.53424 D9 -2.75250 0.00234 0.00000 0.01957 0.01942 -2.73308 D10 1.18709 0.00033 0.00000 0.00102 0.00080 1.18789 D11 -3.00502 0.00015 0.00000 0.01287 0.01260 -2.99243 D12 -0.97918 -0.00008 0.00000 0.00291 0.00262 -0.97656 D13 2.98090 -0.00095 0.00000 -0.02453 -0.02429 2.95661 D14 -1.21121 -0.00113 0.00000 -0.01268 -0.01249 -1.22370 D15 0.81463 -0.00136 0.00000 -0.02265 -0.02247 0.79216 D16 -0.98220 -0.00008 0.00000 0.04606 0.04503 -0.93716 D17 0.97339 0.00002 0.00000 0.03328 0.03178 1.00517 D18 -3.08652 0.00028 0.00000 0.04594 0.04457 -3.04196 D19 -3.08486 -0.00032 0.00000 0.03518 0.03546 -3.04940 D20 -1.12927 -0.00022 0.00000 0.02241 0.02220 -1.10707 D21 1.09400 0.00004 0.00000 0.03506 0.03499 1.12899 D22 1.14865 0.00007 0.00000 0.02036 0.02166 1.17031 D23 3.10424 0.00018 0.00000 0.00759 0.00840 3.11264 D24 -0.95567 0.00043 0.00000 0.02024 0.02119 -0.93448 D25 0.00033 -0.00007 0.00000 -0.00733 -0.00748 -0.00714 D26 3.01069 -0.00059 0.00000 -0.02463 -0.02499 2.98570 D27 -3.02051 0.00058 0.00000 0.01984 0.01995 -3.00056 D28 -0.01015 0.00007 0.00000 0.00254 0.00243 -0.00772 D29 -0.58892 0.00203 0.00000 0.03521 0.03547 -0.55345 D30 1.15212 0.00079 0.00000 0.00061 -0.00044 1.15169 D31 2.96255 -0.00066 0.00000 -0.01658 -0.01687 2.94568 D32 2.68610 0.00253 0.00000 0.05240 0.05284 2.73894 D33 -1.85604 0.00129 0.00000 0.01780 0.01694 -1.83911 D34 -0.04561 -0.00016 0.00000 0.00060 0.00050 -0.04511 D35 0.55266 -0.00213 0.00000 -0.03727 -0.03748 0.51518 D36 -1.54001 -0.00218 0.00000 -0.04626 -0.04637 -1.58638 D37 2.71678 -0.00182 0.00000 -0.03445 -0.03465 2.68213 D38 -1.24204 0.00050 0.00000 0.05905 0.05881 -1.18323 D39 2.94848 0.00045 0.00000 0.05007 0.04992 2.99839 D40 0.92208 0.00081 0.00000 0.06187 0.06164 0.98372 D41 -2.98536 0.00065 0.00000 0.01540 0.01534 -2.97002 D42 1.20516 0.00060 0.00000 0.00642 0.00645 1.21161 D43 -0.82124 0.00096 0.00000 0.01822 0.01817 -0.80307 D44 0.94979 -0.00066 0.00000 -0.02763 -0.02902 0.92077 D45 -1.00721 -0.00049 0.00000 -0.01657 -0.01741 -1.02461 D46 3.05547 -0.00084 0.00000 -0.02356 -0.02410 3.03137 D47 3.05949 0.00054 0.00000 -0.02254 -0.02344 3.03605 D48 1.10249 0.00071 0.00000 -0.01148 -0.01182 1.09066 D49 -1.11802 0.00036 0.00000 -0.01847 -0.01851 -1.13654 D50 -1.17712 -0.00021 0.00000 -0.02076 -0.02129 -1.19841 D51 -3.13412 -0.00004 0.00000 -0.00970 -0.00968 3.13939 D52 0.92856 -0.00039 0.00000 -0.01669 -0.01637 0.91219 D53 0.02050 0.00016 0.00000 0.01351 0.01306 0.03355 D54 -2.05196 0.00009 0.00000 0.00257 0.00234 -2.04963 D55 2.18886 0.00045 0.00000 0.01413 0.01391 2.20278 D56 2.09454 0.00019 0.00000 0.02138 0.02106 2.11560 D57 0.02208 0.00012 0.00000 0.01043 0.01034 0.03242 D58 -2.02028 0.00048 0.00000 0.02200 0.02192 -1.99836 D59 -2.14569 -0.00028 0.00000 0.00832 0.00808 -2.13760 D60 2.06504 -0.00036 0.00000 -0.00262 -0.00264 2.06240 D61 0.02268 0.00000 0.00000 0.00894 0.00894 0.03162 D62 -2.97836 -0.00245 0.00000 -0.09771 -0.09774 -3.07610 D63 0.13874 -0.00253 0.00000 -0.08789 -0.08797 0.05077 D64 1.89450 0.00040 0.00000 0.03497 0.03492 1.92941 D65 -0.08138 0.00156 0.00000 0.04552 0.04565 -0.03573 D66 -2.76080 -0.00183 0.00000 0.00932 0.00947 -2.75133 D67 -1.27804 0.00029 0.00000 0.04744 0.04730 -1.23073 D68 3.02927 0.00146 0.00000 0.05799 0.05804 3.08730 D69 0.34986 -0.00193 0.00000 0.02179 0.02185 0.37171 D70 2.95333 0.00248 0.00000 0.12154 0.12151 3.07483 D71 -0.14251 0.00240 0.00000 0.09589 0.09600 -0.04651 D72 -1.84539 -0.00148 0.00000 -0.06741 -0.06722 -1.91261 D73 0.09195 -0.00124 0.00000 -0.06785 -0.06778 0.02417 D74 2.78342 0.00147 0.00000 -0.03062 -0.03052 2.75290 D75 1.35382 -0.00158 0.00000 -0.09916 -0.09909 1.25473 D76 -2.99203 -0.00133 0.00000 -0.09960 -0.09965 -3.09168 D77 -0.30055 0.00137 0.00000 -0.06236 -0.06239 -0.36294 D78 0.01663 -0.00041 0.00000 -0.00543 -0.00656 0.01007 D79 -1.88156 0.00142 0.00000 0.04326 0.04254 -1.83901 D80 1.74469 -0.00138 0.00000 0.00197 0.00130 1.74599 D81 1.89197 -0.00203 0.00000 -0.03565 -0.03609 1.85588 D82 -0.00621 -0.00020 0.00000 0.01303 0.01301 0.00680 D83 -2.66315 -0.00300 0.00000 -0.02825 -0.02823 -2.69138 D84 -1.74481 0.00132 0.00000 -0.00124 -0.00158 -1.74640 D85 2.64019 0.00315 0.00000 0.04745 0.04752 2.68770 D86 -0.01675 0.00035 0.00000 0.00616 0.00627 -0.01048 Item Value Threshold Converged? Maximum Force 0.008399 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.354586 0.001800 NO RMS Displacement 0.078083 0.001200 NO Predicted change in Energy=-2.349563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976278 1.277013 0.155347 2 6 0 0.882000 0.577598 1.351644 3 6 0 -0.350613 -0.016929 1.678372 4 6 0 -1.404271 0.128821 0.804769 5 6 0 -1.539376 1.360802 -0.023840 6 6 0 -0.208332 2.018085 -0.366287 7 6 0 1.867106 -1.267135 -0.531531 8 6 0 -0.104281 -2.295471 -0.038352 9 8 0 1.292946 -2.362702 0.140037 10 8 0 3.086257 -1.213142 -0.536729 11 8 0 -0.749361 -3.221431 0.425928 12 6 0 0.776978 -0.426368 -1.107284 13 6 0 -0.431883 -1.064854 -0.807047 14 1 0 1.965011 1.598845 -0.208453 15 1 0 1.774568 0.368971 1.959764 16 1 0 -0.417351 -0.697620 2.540621 17 1 0 -2.320037 -0.471236 0.935337 18 1 0 -2.166127 2.087640 0.565905 19 1 0 -2.110455 1.139417 -0.964005 20 1 0 -0.179586 3.048588 0.087117 21 1 0 -0.125273 2.156864 -1.476669 22 1 0 0.974512 0.243909 -1.947878 23 1 0 -1.368504 -0.983318 -1.363922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388955 0.000000 3 C 2.398860 1.406964 0.000000 4 C 2.721600 2.393221 1.376452 0.000000 5 C 2.523419 2.892823 2.491752 1.490847 0.000000 6 C 1.491506 2.493013 2.888279 2.524076 1.523473 7 C 2.781739 2.814219 3.371197 3.799513 4.332197 8 C 3.737348 3.340564 2.863490 2.877155 3.927855 9 O 3.653498 3.206593 3.251218 3.731560 4.681175 10 O 3.336443 3.410492 4.260243 4.874969 5.318339 11 O 4.825665 4.236852 3.463589 3.434620 4.671539 12 C 2.129663 2.658065 3.032982 2.953308 3.119828 13 C 2.897147 3.013948 2.698529 2.228979 2.779166 14 H 1.101599 2.156331 3.396019 3.813089 3.517311 15 H 2.172033 1.100006 2.178186 3.390678 3.987560 16 H 3.395720 2.174434 1.100576 2.161064 3.474550 17 H 3.811883 3.395056 2.153399 1.102608 2.210388 18 H 3.271144 3.491230 2.993808 2.115290 1.126458 19 H 3.286305 3.825266 3.378808 2.156053 1.122076 20 H 2.116401 2.971832 3.458141 3.246524 2.170245 21 H 2.156624 3.392349 3.838025 3.309645 2.178099 22 H 2.343259 3.317643 3.869584 3.639906 3.356934 23 H 3.593783 3.856881 3.350457 2.437489 2.705535 6 7 8 9 10 6 C 0.000000 7 C 3.889399 0.000000 8 C 4.327255 2.277513 0.000000 9 O 4.658487 1.407455 1.410173 0.000000 10 O 4.617813 1.220357 3.405782 2.235054 0.000000 11 O 5.326617 3.403219 1.220281 2.233868 4.435301 12 C 2.737748 1.492234 2.326538 2.360386 2.505458 13 C 3.122300 2.324259 1.487492 2.357205 3.531625 14 H 2.219030 2.885795 4.413231 4.033234 3.045034 15 H 3.473037 2.981939 3.823845 3.317440 3.233587 16 H 3.983574 3.870557 3.049957 3.385324 4.691601 17 H 3.514291 4.507475 3.030755 4.154973 5.652028 18 H 2.169512 5.359651 4.881393 5.652619 6.300675 19 H 2.178852 4.668996 4.084118 5.006684 5.720395 20 H 1.126205 4.816341 5.346062 5.608317 5.405299 21 H 1.122099 4.072669 4.678941 5.005154 4.749142 22 H 2.654854 2.255220 3.355374 3.354878 2.928106 23 H 3.368931 3.352999 2.253251 3.353791 4.536735 11 12 13 14 15 11 O 0.000000 12 C 3.534519 0.000000 13 C 2.504365 1.399697 0.000000 14 H 5.568242 2.514122 3.633003 0.000000 15 H 4.649070 3.321827 3.818314 2.500005 0.000000 16 H 3.309347 3.848014 3.367781 4.301955 2.505898 17 H 3.207818 3.710231 2.636932 4.894397 4.303625 18 H 5.496640 4.216831 3.851080 4.231412 4.519485 19 H 4.775090 3.287777 2.775076 4.170294 4.922948 20 H 6.304964 3.796963 4.217059 2.605458 3.808657 21 H 5.738939 2.761085 3.304825 2.507796 4.314513 22 H 4.540404 1.093110 2.234346 2.417135 3.990664 23 H 2.931902 2.231401 1.092711 4.372070 4.770165 16 17 18 19 20 16 H 0.000000 17 H 2.499679 0.000000 18 H 3.836065 2.589984 0.000000 19 H 4.303918 2.499126 1.800792 0.000000 20 H 4.484450 4.205968 2.258098 2.911709 0.000000 21 H 4.936801 4.188278 2.888249 2.288880 1.800985 22 H 4.792742 4.436035 4.425162 3.359607 3.652311 23 H 4.028867 2.540518 3.713653 2.283950 4.446944 21 22 23 21 H 0.000000 22 H 2.256316 0.000000 23 H 3.379213 2.708655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262168 1.358156 0.285800 2 6 0 -0.783487 0.691307 1.406235 3 6 0 -0.829195 -0.714900 1.412522 4 6 0 -1.352049 -1.361794 0.315812 5 6 0 -2.439234 -0.735090 -0.489107 6 6 0 -2.404394 0.787980 -0.485439 7 6 0 1.461487 1.132122 -0.232546 8 6 0 1.459999 -1.145299 -0.252988 9 8 0 2.125414 -0.009795 0.253413 10 8 0 1.955501 2.210039 0.056102 11 8 0 1.959038 -2.225107 0.019152 12 6 0 0.277008 0.700740 -1.031094 13 6 0 0.283334 -0.698864 -1.045949 14 1 0 -1.078465 2.438972 0.178059 15 1 0 -0.253262 1.230526 2.205057 16 1 0 -0.326184 -1.274287 2.215849 17 1 0 -1.235135 -2.452828 0.207554 18 1 0 -3.416673 -1.080454 -0.048374 19 1 0 -2.414548 -1.116344 -1.544138 20 1 0 -3.349601 1.176355 -0.012063 21 1 0 -2.395542 1.172452 -1.539578 22 1 0 -0.160466 1.363444 -1.782313 23 1 0 -0.157553 -1.345080 -1.808865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649309 0.8610498 0.6508997 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 469.0703996281 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 -0.008745 -0.021304 0.018311 Ang= -3.37 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) = -0.508883816532E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 0.000365322 0.005321954 0.007780931 2 6 -0.002742843 0.002126987 0.001727892 3 6 0.008318635 0.001342327 0.006125955 4 6 -0.008348958 0.003691015 -0.002775031 5 6 0.001018185 -0.001317874 -0.000090749 6 6 0.000397071 -0.000938733 -0.000221638 7 6 0.000569193 -0.000213379 0.000242116 8 6 -0.000375134 0.000338849 0.000123535 9 8 0.000689066 -0.001148689 -0.001238903 10 8 0.000280265 0.000445906 0.000277012 11 8 -0.000507008 0.000244388 0.000580255 12 6 0.000230192 -0.006095675 -0.005348744 13 6 -0.000949780 -0.002353296 -0.005007060 14 1 0.000306012 0.001847656 -0.000499953 15 1 0.000308647 -0.001104854 -0.000570564 16 1 0.000439722 -0.000988695 -0.000226853 17 1 0.000172996 -0.000209288 -0.000984043 18 1 -0.000108813 0.000074888 -0.000193898 19 1 0.000178604 -0.000661483 0.000048908 20 1 -0.000106459 0.000102105 -0.000132944 21 1 0.000281759 -0.000375716 0.000004229 22 1 -0.000346866 -0.000927588 -0.001372141 23 1 -0.000069808 0.000799197 0.001751686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348958 RMS 0.002481386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009952661 RMS 0.001258545 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 --- -0.09204 0.00131 0.00214 0.00245 0.00678 Eigenvalues --- 0.00837 0.01031 0.01274 0.01373 0.01683 Eigenvalues --- 0.01858 0.02040 0.02219 0.02598 0.02710 Eigenvalues --- 0.02960 0.03116 0.03248 0.03335 0.03567 Eigenvalues --- 0.03610 0.03797 0.03835 0.03933 0.04217 Eigenvalues --- 0.04246 0.05278 0.06480 0.06634 0.06922 Eigenvalues --- 0.07586 0.09282 0.09631 0.09892 0.10095 Eigenvalues --- 0.11195 0.13139 0.15042 0.15225 0.16308 Eigenvalues --- 0.24913 0.25943 0.26366 0.26955 0.28170 Eigenvalues --- 0.30294 0.31118 0.32312 0.32690 0.33128 Eigenvalues --- 0.33229 0.33905 0.34049 0.34137 0.35408 Eigenvalues --- 0.36588 0.37176 0.37401 0.42075 0.49609 Eigenvalues --- 0.69256 1.20812 1.21649 Eigenvectors required to have negative eigenvalues: R10 R3 R23 R7 D85 1 0.60134 0.58398 -0.18687 -0.12187 0.11929 R1 D2 D32 D83 R5 1 -0.11602 -0.11490 0.11285 -0.11154 0.09373 RFO step: Lambda0=4.846044734D-04 Lambda=-3.04642618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.05239481 RMS(Int)= 0.00194541 Iteration 2 RMS(Cart)= 0.00261500 RMS(Int)= 0.00036438 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00036434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62475 0.00053 0.00000 0.01234 0.01205 2.63680 R2 2.81854 -0.00080 0.00000 -0.00289 -0.00269 2.81585 R3 4.02448 0.00995 0.00000 0.14789 0.14815 4.17263 R4 2.08172 0.00098 0.00000 0.00284 0.00284 2.08456 R5 2.65878 -0.00185 0.00000 -0.02030 -0.02034 2.63844 R6 2.07871 0.00014 0.00000 0.00042 0.00042 2.07912 R7 2.60112 0.00877 0.00000 0.04161 0.04186 2.64298 R8 2.07979 0.00041 0.00000 -0.00029 -0.00029 2.07950 R9 2.81729 -0.00187 0.00000 -0.00534 -0.00559 2.81170 R10 4.21216 0.00324 0.00000 -0.21183 -0.21202 4.00014 R11 2.08363 -0.00015 0.00000 0.00004 0.00004 2.08366 R12 2.87895 -0.00022 0.00000 -0.00179 -0.00186 2.87708 R13 2.12870 0.00001 0.00000 -0.00034 -0.00034 2.12836 R14 2.12042 0.00000 0.00000 0.00111 0.00111 2.12153 R15 2.12822 0.00004 0.00000 0.00064 0.00064 2.12886 R16 2.12046 -0.00003 0.00000 0.00054 0.00054 2.12100 R17 2.65970 0.00032 0.00000 0.00201 0.00216 2.66187 R18 2.30614 0.00030 0.00000 0.00133 0.00133 2.30747 R19 2.81991 0.00055 0.00000 -0.00695 -0.00697 2.81294 R20 2.66484 0.00096 0.00000 -0.00525 -0.00513 2.65971 R21 2.30600 0.00030 0.00000 0.00137 0.00137 2.30737 R22 2.81095 0.00004 0.00000 0.00001 -0.00006 2.81089 R23 2.64504 0.00088 0.00000 0.01937 0.01930 2.66434 R24 2.06568 0.00042 0.00000 0.00268 0.00268 2.06835 R25 2.06492 -0.00077 0.00000 0.00073 0.00073 2.06565 A1 2.09152 0.00053 0.00000 0.00533 0.00527 2.09679 A2 1.67250 0.00190 0.00000 0.00944 0.00918 1.68168 A3 2.08573 0.00003 0.00000 0.01487 0.01471 2.10043 A4 1.68679 -0.00245 0.00000 -0.04421 -0.04395 1.64284 A5 2.04003 -0.00059 0.00000 -0.01736 -0.01719 2.02284 A6 1.69297 0.00059 0.00000 0.02722 0.02673 1.71970 A7 2.06265 0.00053 0.00000 -0.00051 -0.00078 2.06187 A8 2.11365 -0.00027 0.00000 -0.00871 -0.00868 2.10497 A9 2.09711 -0.00033 0.00000 0.00648 0.00652 2.10362 A10 2.06974 -0.00108 0.00000 -0.00596 -0.00563 2.06411 A11 2.09025 0.00040 0.00000 0.01394 0.01373 2.10398 A12 2.11333 0.00063 0.00000 -0.00830 -0.00844 2.10490 A13 2.10555 -0.00069 0.00000 -0.00438 -0.00459 2.10096 A14 1.63915 0.00182 0.00000 0.05107 0.05120 1.69034 A15 2.09785 0.00060 0.00000 -0.00668 -0.00715 2.09070 A16 1.65105 -0.00115 0.00000 -0.00306 -0.00352 1.64752 A17 2.02670 0.00022 0.00000 -0.00230 -0.00244 2.02425 A18 1.72795 -0.00114 0.00000 -0.01090 -0.01059 1.71736 A19 1.98480 0.00028 0.00000 -0.00281 -0.00309 1.98171 A20 1.86779 0.00038 0.00000 0.01068 0.01083 1.87862 A21 1.92706 -0.00081 0.00000 -0.00714 -0.00712 1.91994 A22 1.90225 -0.00065 0.00000 0.00050 0.00057 1.90282 A23 1.91925 0.00065 0.00000 0.00105 0.00111 1.92036 A24 1.85750 0.00012 0.00000 -0.00189 -0.00191 1.85559 A25 1.98334 0.00073 0.00000 0.00139 0.00160 1.98494 A26 1.86875 -0.00013 0.00000 0.00272 0.00258 1.87133 A27 1.92703 -0.00045 0.00000 -0.00396 -0.00396 1.92307 A28 1.90348 -0.00037 0.00000 0.00038 0.00037 1.90385 A29 1.91821 0.00002 0.00000 0.00035 0.00022 1.91843 A30 1.85806 0.00016 0.00000 -0.00091 -0.00088 1.85719 A31 2.03087 0.00041 0.00000 -0.00777 -0.00737 2.02349 A32 1.90145 -0.00032 0.00000 0.00337 0.00242 1.90387 A33 2.35074 -0.00009 0.00000 0.00469 0.00508 2.35582 A34 2.02581 0.00023 0.00000 -0.00153 -0.00120 2.02461 A35 1.89973 0.00030 0.00000 0.00134 0.00024 1.89996 A36 2.35740 -0.00053 0.00000 0.00085 0.00118 2.35858 A37 1.88255 0.00004 0.00000 0.00456 0.00343 1.88598 A38 1.72494 0.00036 0.00000 0.03336 0.03365 1.75859 A39 1.89495 -0.00128 0.00000 -0.05854 -0.05835 1.83659 A40 1.51934 0.00103 0.00000 0.05861 0.05774 1.57708 A41 1.86623 0.00048 0.00000 -0.00302 -0.00334 1.86290 A42 2.10618 -0.00013 0.00000 0.00486 0.00327 2.10945 A43 2.21521 -0.00044 0.00000 -0.01784 -0.01672 2.19849 A44 1.73700 0.00042 0.00000 -0.01974 -0.01982 1.71718 A45 1.86251 0.00038 0.00000 0.05681 0.05682 1.91933 A46 1.52541 -0.00110 0.00000 -0.00992 -0.00977 1.51564 A47 1.87342 -0.00046 0.00000 -0.00175 -0.00199 1.87143 A48 2.11049 -0.00005 0.00000 -0.00490 -0.00494 2.10555 A49 2.21047 0.00071 0.00000 -0.00592 -0.00618 2.20429 D1 0.57996 -0.00037 0.00000 -0.00171 -0.00167 0.57829 D2 -2.71128 -0.00095 0.00000 -0.02190 -0.02189 -2.73317 D3 -1.18468 0.00124 0.00000 0.04329 0.04325 -1.14143 D4 1.80726 0.00066 0.00000 0.02310 0.02303 1.83029 D5 -2.95531 -0.00059 0.00000 0.00257 0.00263 -2.95269 D6 0.03663 -0.00117 0.00000 -0.01762 -0.01760 0.01904 D7 -0.56863 -0.00010 0.00000 0.00658 0.00652 -0.56211 D8 1.53424 -0.00020 0.00000 0.00978 0.00976 1.54400 D9 -2.73308 -0.00032 0.00000 0.00816 0.00811 -2.72497 D10 1.18789 0.00077 0.00000 -0.00790 -0.00820 1.17969 D11 -2.99243 0.00067 0.00000 -0.00470 -0.00495 -2.99738 D12 -0.97656 0.00055 0.00000 -0.00632 -0.00660 -0.98317 D13 2.95661 -0.00001 0.00000 -0.00453 -0.00437 2.95224 D14 -1.22370 -0.00012 0.00000 -0.00133 -0.00112 -1.22483 D15 0.79216 -0.00023 0.00000 -0.00294 -0.00278 0.78938 D16 -0.93716 -0.00011 0.00000 0.00588 0.00676 -0.93040 D17 1.00517 0.00019 0.00000 -0.00081 -0.00131 1.00386 D18 -3.04196 -0.00014 0.00000 -0.00890 -0.01004 -3.05200 D19 -3.04940 -0.00056 0.00000 0.00692 0.00774 -3.04166 D20 -1.10707 -0.00027 0.00000 0.00022 -0.00032 -1.10739 D21 1.12899 -0.00059 0.00000 -0.00787 -0.00906 1.11994 D22 1.17031 0.00043 0.00000 0.02827 0.02955 1.19986 D23 3.11264 0.00072 0.00000 0.02158 0.02148 3.13412 D24 -0.93448 0.00040 0.00000 0.01349 0.01275 -0.92173 D25 -0.00714 -0.00002 0.00000 0.00633 0.00617 -0.00098 D26 2.98570 -0.00035 0.00000 0.00321 0.00290 2.98860 D27 -3.00056 0.00055 0.00000 0.02766 0.02772 -2.97284 D28 -0.00772 0.00022 0.00000 0.02454 0.02446 0.01674 D29 -0.55345 0.00050 0.00000 -0.01705 -0.01703 -0.57048 D30 1.15169 0.00015 0.00000 0.00971 0.00921 1.16090 D31 2.94568 0.00004 0.00000 0.02683 0.02657 2.97225 D32 2.73894 0.00085 0.00000 -0.01585 -0.01573 2.72321 D33 -1.83911 0.00050 0.00000 0.01090 0.01051 -1.82860 D34 -0.04511 0.00040 0.00000 0.02802 0.02787 -0.01724 D35 0.51518 -0.00047 0.00000 0.02278 0.02272 0.53791 D36 -1.58638 -0.00009 0.00000 0.01652 0.01642 -1.56996 D37 2.68213 -0.00003 0.00000 0.01649 0.01637 2.69850 D38 -1.18323 -0.00180 0.00000 -0.03456 -0.03442 -1.21765 D39 2.99839 -0.00142 0.00000 -0.04083 -0.04072 2.95767 D40 0.98372 -0.00135 0.00000 -0.04086 -0.04077 0.94295 D41 -2.97002 0.00005 0.00000 -0.02022 -0.02019 -2.99021 D42 1.21161 0.00043 0.00000 -0.02648 -0.02650 1.18511 D43 -0.80307 0.00049 0.00000 -0.02651 -0.02655 -0.82962 D44 0.92077 0.00070 0.00000 0.02498 0.02424 0.94501 D45 -1.02461 0.00093 0.00000 0.01760 0.01761 -1.00700 D46 3.03137 0.00049 0.00000 0.01739 0.01704 3.04841 D47 3.03605 0.00010 0.00000 0.02708 0.02666 3.06271 D48 1.09066 0.00033 0.00000 0.01970 0.02004 1.11070 D49 -1.13654 -0.00011 0.00000 0.01949 0.01946 -1.11708 D50 -1.19841 -0.00012 0.00000 0.02215 0.02163 -1.17678 D51 3.13939 0.00010 0.00000 0.01478 0.01501 -3.12878 D52 0.91219 -0.00034 0.00000 0.01457 0.01443 0.92663 D53 0.03355 -0.00029 0.00000 -0.01900 -0.01914 0.01441 D54 -2.04963 -0.00033 0.00000 -0.02359 -0.02371 -2.07334 D55 2.20278 -0.00033 0.00000 -0.02291 -0.02300 2.17978 D56 2.11560 -0.00008 0.00000 -0.00692 -0.00700 2.10860 D57 0.03242 -0.00012 0.00000 -0.01152 -0.01157 0.02085 D58 -1.99836 -0.00012 0.00000 -0.01084 -0.01085 -2.00922 D59 -2.13760 0.00006 0.00000 -0.00832 -0.00835 -2.14595 D60 2.06240 0.00002 0.00000 -0.01292 -0.01292 2.04948 D61 0.03162 0.00002 0.00000 -0.01223 -0.01220 0.01942 D62 -3.07610 -0.00062 0.00000 -0.09484 -0.09495 3.11213 D63 0.05077 -0.00064 0.00000 -0.07835 -0.07852 -0.02775 D64 1.92941 -0.00073 0.00000 -0.00583 -0.00594 1.92347 D65 -0.03573 0.00038 0.00000 0.04549 0.04537 0.00964 D66 -2.75133 0.00067 0.00000 0.08389 0.08372 -2.66760 D67 -1.23073 -0.00074 0.00000 0.01479 0.01478 -1.21595 D68 3.08730 0.00036 0.00000 0.06612 0.06610 -3.12978 D69 0.37171 0.00066 0.00000 0.10451 0.10445 0.47616 D70 3.07483 0.00052 0.00000 0.10857 0.10860 -3.09975 D71 -0.04651 0.00063 0.00000 0.08124 0.08128 0.03477 D72 -1.91261 -0.00085 0.00000 -0.10651 -0.10628 -2.01890 D73 0.02417 -0.00040 0.00000 -0.05301 -0.05296 -0.02879 D74 2.75290 0.00021 0.00000 -0.08184 -0.08197 2.67093 D75 1.25473 -0.00073 0.00000 -0.14124 -0.14105 1.11368 D76 -3.09168 -0.00028 0.00000 -0.08773 -0.08772 3.10378 D77 -0.36294 0.00033 0.00000 -0.11656 -0.11674 -0.47968 D78 0.01007 0.00037 0.00000 -0.00736 -0.00787 0.00220 D79 -1.83901 -0.00008 0.00000 -0.00783 -0.00831 -1.84732 D80 1.74599 -0.00048 0.00000 0.02273 0.02235 1.76834 D81 1.85588 0.00046 0.00000 0.00503 0.00498 1.86086 D82 0.00680 0.00002 0.00000 0.00456 0.00454 0.01134 D83 -2.69138 -0.00038 0.00000 0.03512 0.03520 -2.65618 D84 -1.74640 0.00026 0.00000 -0.02887 -0.02925 -1.77565 D85 2.68770 -0.00019 0.00000 -0.02935 -0.02969 2.65801 D86 -0.01048 -0.00058 0.00000 0.00121 0.00097 -0.00951 Item Value Threshold Converged? Maximum Force 0.009953 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.203980 0.001800 NO RMS Displacement 0.053019 0.001200 NO Predicted change in Energy=-1.626135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984991 1.322132 0.205282 2 6 0 0.885729 0.612469 1.402563 3 6 0 -0.322476 -0.024522 1.692150 4 6 0 -1.366668 0.084236 0.768065 5 6 0 -1.525166 1.319413 -0.046198 6 6 0 -0.208126 2.019144 -0.352385 7 6 0 1.855693 -1.309667 -0.590996 8 6 0 -0.137884 -2.256246 -0.021894 9 8 0 1.258981 -2.412738 0.050348 10 8 0 3.076461 -1.283928 -0.583926 11 8 0 -0.802371 -3.116733 0.533869 12 6 0 0.787741 -0.424497 -1.131099 13 6 0 -0.444047 -1.017457 -0.786222 14 1 0 1.964602 1.687493 -0.146442 15 1 0 1.778178 0.424488 2.017944 16 1 0 -0.401785 -0.710575 2.548870 17 1 0 -2.271506 -0.534243 0.888642 18 1 0 -2.190250 2.023820 0.528240 19 1 0 -2.066097 1.083099 -1.001145 20 1 0 -0.228453 3.053682 0.093053 21 1 0 -0.095176 2.153422 -1.460968 22 1 0 0.973212 0.212132 -2.001899 23 1 0 -1.385378 -0.918575 -1.333010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395334 0.000000 3 C 2.394520 1.396201 0.000000 4 C 2.716507 2.398939 1.398605 0.000000 5 C 2.522725 2.900189 2.504891 1.487887 0.000000 6 C 1.490083 2.501019 2.893055 2.518232 1.522488 7 C 2.884190 2.934231 3.407165 3.764787 4.317300 8 C 3.757293 3.362497 2.820038 2.758949 3.835424 9 O 3.748111 3.334619 3.301530 3.693782 4.657225 10 O 3.433459 3.513084 4.280117 4.841605 5.314273 11 O 4.796474 4.184646 3.336718 3.258755 4.531920 12 C 2.208061 2.739406 3.059951 2.916695 3.093181 13 C 2.915289 3.035744 2.672644 2.116781 2.679069 14 H 1.103102 2.172340 3.397372 3.808426 3.510557 15 H 2.172707 1.100225 2.172671 3.401180 3.996706 16 H 3.398155 2.173053 1.100422 2.175774 3.480979 17 H 3.810234 3.398116 2.168906 1.102627 2.206125 18 H 3.267847 3.495426 3.006488 2.120800 1.126280 19 H 3.289642 3.835698 3.394241 2.148728 1.122663 20 H 2.117382 2.985924 3.470056 3.250966 2.169918 21 H 2.152717 3.396545 3.838913 3.296484 2.177617 22 H 2.470604 3.429035 3.921837 3.628235 3.360465 23 H 3.606350 3.871096 3.328766 2.328196 2.585346 6 7 8 9 10 6 C 0.000000 7 C 3.923935 0.000000 8 C 4.288719 2.279088 0.000000 9 O 4.685742 1.408600 1.407459 0.000000 10 O 4.663947 1.221059 3.404893 2.231536 0.000000 11 O 5.245551 3.405307 1.221005 2.231272 4.433281 12 C 2.751277 1.488543 2.332900 2.360294 2.505246 13 C 3.076494 2.326437 1.487458 2.355199 3.536369 14 H 2.207521 3.031906 4.470910 4.165156 3.202649 15 H 3.479482 3.133667 3.875380 3.491541 3.372529 16 H 3.988252 3.913295 3.011240 3.449365 4.716072 17 H 3.509625 4.452458 2.889067 4.086051 5.597430 18 H 2.168949 5.360456 4.778475 5.639914 6.317939 19 H 2.179249 4.612373 3.978462 4.937879 5.676511 20 H 1.126542 4.883687 5.311944 5.665336 5.495053 21 H 1.122383 4.068873 4.638742 4.996762 4.758556 22 H 2.716937 2.255059 3.353780 3.344147 2.944910 23 H 3.313267 3.347848 2.250474 3.337490 4.539011 11 12 13 14 15 11 O 0.000000 12 C 3.542417 0.000000 13 C 2.505594 1.409909 0.000000 14 H 5.585656 2.610565 3.677997 0.000000 15 H 4.626226 3.408551 3.857569 2.512868 0.000000 16 H 3.163905 3.878013 3.349448 4.314536 2.514456 17 H 2.992236 3.667477 2.525523 4.894089 4.312125 18 H 5.324616 4.197153 3.745184 4.222689 4.530508 19 H 4.646704 3.230189 2.662624 4.164413 4.932253 20 H 6.212707 3.824778 4.170584 2.594864 3.826805 21 H 5.679264 2.744817 3.260592 2.487519 4.312945 22 H 4.545785 1.094526 2.235706 2.569487 4.105144 23 H 2.942285 2.237706 1.093096 4.407028 4.800084 16 17 18 19 20 16 H 0.000000 17 H 2.506653 0.000000 18 H 3.841676 2.584604 0.000000 19 H 4.311590 2.495853 1.799831 0.000000 20 H 4.497856 4.204786 2.258019 2.908161 0.000000 21 H 4.937134 4.180983 2.891899 2.289445 1.800892 22 H 4.842675 4.409137 4.437489 3.316246 3.729240 23 H 4.009952 2.422534 3.573480 2.140142 4.376180 21 22 23 21 H 0.000000 22 H 2.280935 0.000000 23 H 3.334390 2.699788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294874 1.379919 0.353937 2 6 0 -0.824645 0.678946 1.465008 3 6 0 -0.826968 -0.716270 1.412606 4 6 0 -1.301040 -1.334636 0.251153 5 6 0 -2.390999 -0.707282 -0.543973 6 6 0 -2.394155 0.813753 -0.477558 7 6 0 1.511821 1.115844 -0.255387 8 6 0 1.406238 -1.160793 -0.251066 9 8 0 2.163268 -0.055020 0.179180 10 8 0 2.034386 2.170150 0.070728 11 8 0 1.820006 -2.257905 0.089513 12 6 0 0.299545 0.738467 -1.032390 13 6 0 0.242156 -0.670268 -1.036452 14 1 0 -1.147288 2.470578 0.279675 15 1 0 -0.318038 1.206512 2.286908 16 1 0 -0.335723 -1.306409 2.200860 17 1 0 -1.167687 -2.420708 0.115318 18 1 0 -3.370595 -1.094204 -0.144986 19 1 0 -2.330141 -1.045351 -1.612794 20 1 0 -3.366280 1.160686 -0.026218 21 1 0 -2.355325 1.241839 -1.514370 22 1 0 -0.098897 1.400260 -1.807801 23 1 0 -0.213768 -1.297084 -1.807227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578031 0.8641547 0.6555219 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 469.1015927786 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.005159 0.002170 0.008312 Ang= -1.15 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) = -0.504502231108E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.000024143 -0.003212988 -0.000073228 2 6 0.000504444 0.001692093 -0.004805171 3 6 -0.003586835 0.002798024 -0.001198684 4 6 0.003731891 -0.000930061 0.004350734 5 6 -0.000538091 0.003652826 0.000824179 6 6 0.000595909 -0.000223690 0.000134860 7 6 0.001496355 0.002037138 -0.000324228 8 6 0.001367112 -0.003226463 0.000073722 9 8 0.000649545 -0.000322174 0.001717916 10 8 -0.000716672 0.000122776 -0.000845501 11 8 -0.000670255 -0.000060728 -0.001176418 12 6 -0.001439909 0.000757697 0.001990424 13 6 -0.001445652 -0.000036601 -0.001640415 14 1 -0.000521846 -0.001239618 0.000380575 15 1 -0.000040174 -0.000012564 0.000223147 16 1 0.000083511 -0.000355103 -0.000257954 17 1 -0.000180434 -0.000284013 0.000826581 18 1 0.000032557 0.000090207 0.000034683 19 1 -0.000205329 0.000619080 -0.000113692 20 1 -0.000109195 0.000016044 -0.000094591 21 1 0.000235943 -0.000288099 0.000007636 22 1 0.000130298 0.000519533 0.003181777 23 1 0.000602684 -0.002113316 -0.003216353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805171 RMS 0.001583640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866349 RMS 0.001045353 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 --- -0.09175 0.00074 0.00151 0.00241 0.00728 Eigenvalues --- 0.00902 0.01125 0.01258 0.01380 0.01700 Eigenvalues --- 0.02012 0.02219 0.02264 0.02594 0.02761 Eigenvalues --- 0.03102 0.03221 0.03309 0.03556 0.03605 Eigenvalues --- 0.03691 0.03766 0.03884 0.04037 0.04219 Eigenvalues --- 0.04928 0.05275 0.06485 0.06636 0.06925 Eigenvalues --- 0.07627 0.09297 0.09604 0.09902 0.10073 Eigenvalues --- 0.11213 0.13144 0.15043 0.15255 0.16306 Eigenvalues --- 0.24868 0.25809 0.26271 0.26895 0.28221 Eigenvalues --- 0.30340 0.30951 0.32275 0.32678 0.33128 Eigenvalues --- 0.33228 0.33948 0.34086 0.34122 0.35411 Eigenvalues --- 0.36588 0.37245 0.37405 0.42143 0.49633 Eigenvalues --- 0.69383 1.20798 1.21647 Eigenvectors required to have negative eigenvalues: R3 R10 R23 R7 D85 1 -0.59171 -0.59107 0.18718 0.12032 -0.11939 D2 D83 D32 R1 R5 1 0.11696 0.11294 -0.11282 0.11264 -0.09225 RFO step: Lambda0=1.355347589D-05 Lambda=-2.50398559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04317126 RMS(Int)= 0.00088658 Iteration 2 RMS(Cart)= 0.00107836 RMS(Int)= 0.00042242 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00042242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63680 -0.00458 0.00000 -0.01532 -0.01546 2.62134 R2 2.81585 -0.00059 0.00000 0.00072 0.00062 2.81647 R3 4.17263 -0.00334 0.00000 -0.09128 -0.09099 4.08164 R4 2.08456 -0.00100 0.00000 -0.00174 -0.00174 2.08282 R5 2.63844 0.00023 0.00000 0.00253 0.00223 2.64067 R6 2.07912 0.00009 0.00000 0.00092 0.00092 2.08005 R7 2.64298 -0.00378 0.00000 -0.00151 -0.00164 2.64134 R8 2.07950 0.00001 0.00000 -0.00002 -0.00002 2.07948 R9 2.81170 0.00268 0.00000 0.00672 0.00657 2.81826 R10 4.00014 0.00487 0.00000 0.10710 0.10718 4.10732 R11 2.08366 0.00040 0.00000 0.00000 0.00000 2.08366 R12 2.87708 -0.00047 0.00000 0.00171 0.00139 2.87848 R13 2.12836 0.00005 0.00000 -0.00066 -0.00066 2.12770 R14 2.12153 0.00007 0.00000 -0.00009 -0.00009 2.12144 R15 2.12886 -0.00002 0.00000 -0.00081 -0.00081 2.12804 R16 2.12100 -0.00002 0.00000 0.00047 0.00047 2.12147 R17 2.66187 0.00128 0.00000 -0.00050 -0.00027 2.66160 R18 2.30747 -0.00072 0.00000 -0.00032 -0.00032 2.30715 R19 2.81294 -0.00040 0.00000 -0.00455 -0.00439 2.80855 R20 2.65971 0.00082 0.00000 -0.00040 -0.00041 2.65930 R21 2.30737 -0.00013 0.00000 -0.00007 -0.00007 2.30729 R22 2.81089 0.00237 0.00000 0.00769 0.00744 2.81833 R23 2.66434 -0.00042 0.00000 0.00249 0.00297 2.66731 R24 2.06835 -0.00221 0.00000 -0.00298 -0.00298 2.06537 R25 2.06565 0.00090 0.00000 0.00227 0.00227 2.06792 A1 2.09679 -0.00007 0.00000 0.00062 0.00087 2.09766 A2 1.68168 -0.00049 0.00000 0.01899 0.01885 1.70052 A3 2.10043 0.00005 0.00000 0.00638 0.00631 2.10674 A4 1.64284 0.00140 0.00000 -0.00946 -0.00962 1.63322 A5 2.02284 -0.00005 0.00000 -0.00795 -0.00813 2.01471 A6 1.71970 -0.00067 0.00000 -0.00802 -0.00789 1.71181 A7 2.06187 0.00053 0.00000 0.00009 -0.00011 2.06176 A8 2.10497 -0.00007 0.00000 0.00269 0.00277 2.10774 A9 2.10362 -0.00044 0.00000 -0.00391 -0.00384 2.09979 A10 2.06411 0.00045 0.00000 0.00198 0.00177 2.06588 A11 2.10398 -0.00019 0.00000 -0.00169 -0.00167 2.10231 A12 2.10490 -0.00033 0.00000 -0.00220 -0.00213 2.10277 A13 2.10096 -0.00086 0.00000 -0.00957 -0.00931 2.09164 A14 1.69034 -0.00054 0.00000 0.01070 0.01053 1.70087 A15 2.09070 0.00012 0.00000 -0.00348 -0.00362 2.08708 A16 1.64752 0.00126 0.00000 -0.00211 -0.00230 1.64523 A17 2.02425 0.00045 0.00000 0.00984 0.00973 2.03398 A18 1.71736 0.00005 0.00000 -0.00067 -0.00033 1.71703 A19 1.98171 -0.00098 0.00000 -0.00285 -0.00313 1.97857 A20 1.87862 0.00046 0.00000 -0.00155 -0.00145 1.87717 A21 1.91994 0.00052 0.00000 0.00331 0.00339 1.92333 A22 1.90282 0.00045 0.00000 0.00421 0.00440 1.90722 A23 1.92036 -0.00012 0.00000 -0.00291 -0.00293 1.91743 A24 1.85559 -0.00027 0.00000 0.00004 0.00000 1.85559 A25 1.98494 0.00029 0.00000 0.00099 0.00076 1.98570 A26 1.87133 -0.00017 0.00000 0.00490 0.00495 1.87629 A27 1.92307 -0.00011 0.00000 -0.00705 -0.00697 1.91611 A28 1.90385 -0.00006 0.00000 -0.00099 -0.00082 1.90304 A29 1.91843 -0.00006 0.00000 0.00072 0.00066 1.91909 A30 1.85719 0.00010 0.00000 0.00166 0.00164 1.85882 A31 2.02349 0.00033 0.00000 0.00251 0.00241 2.02591 A32 1.90387 0.00061 0.00000 -0.00347 -0.00327 1.90060 A33 2.35582 -0.00093 0.00000 0.00095 0.00085 2.35667 A34 2.02461 0.00107 0.00000 0.00066 0.00086 2.02547 A35 1.89996 -0.00018 0.00000 0.00604 0.00561 1.90557 A36 2.35858 -0.00089 0.00000 -0.00676 -0.00656 2.35202 A37 1.88598 -0.00062 0.00000 -0.00104 -0.00098 1.88500 A38 1.75859 -0.00074 0.00000 0.00058 -0.00045 1.75814 A39 1.83659 0.00241 0.00000 0.06090 0.06113 1.89772 A40 1.57708 -0.00178 0.00000 -0.04879 -0.04884 1.52824 A41 1.86290 0.00036 0.00000 0.01107 0.01033 1.87323 A42 2.10945 -0.00048 0.00000 -0.00907 -0.00929 2.10016 A43 2.19849 0.00022 0.00000 -0.00644 -0.00562 2.19286 A44 1.71718 0.00147 0.00000 0.05510 0.05451 1.77169 A45 1.91933 -0.00286 0.00000 -0.06462 -0.06402 1.85531 A46 1.51564 0.00243 0.00000 0.05635 0.05518 1.57082 A47 1.87143 -0.00014 0.00000 -0.01324 -0.01252 1.85891 A48 2.10555 -0.00011 0.00000 0.01317 0.01036 2.11590 A49 2.20429 -0.00028 0.00000 -0.02096 -0.02017 2.18412 D1 0.57829 0.00047 0.00000 0.00680 0.00695 0.58524 D2 -2.73317 0.00061 0.00000 -0.00101 -0.00105 -2.73422 D3 -1.14143 -0.00086 0.00000 0.00632 0.00666 -1.13478 D4 1.83029 -0.00072 0.00000 -0.00150 -0.00134 1.82895 D5 -2.95269 0.00023 0.00000 0.00222 0.00234 -2.95034 D6 0.01904 0.00037 0.00000 -0.00559 -0.00566 0.01338 D7 -0.56211 -0.00019 0.00000 0.00859 0.00848 -0.55364 D8 1.54400 -0.00020 0.00000 0.01136 0.01138 1.55538 D9 -2.72497 -0.00024 0.00000 0.01239 0.01243 -2.71254 D10 1.17969 0.00006 0.00000 0.02521 0.02487 1.20456 D11 -2.99738 0.00005 0.00000 0.02798 0.02778 -2.96960 D12 -0.98317 0.00002 0.00000 0.02901 0.02883 -0.95434 D13 2.95224 0.00002 0.00000 0.00998 0.00986 2.96210 D14 -1.22483 0.00000 0.00000 0.01276 0.01276 -1.21207 D15 0.78938 -0.00003 0.00000 0.01379 0.01382 0.80320 D16 -0.93040 -0.00088 0.00000 -0.03500 -0.03485 -0.96525 D17 1.00386 -0.00002 0.00000 -0.00414 -0.00378 1.00008 D18 -3.05200 0.00011 0.00000 -0.01471 -0.01503 -3.06702 D19 -3.04166 -0.00097 0.00000 -0.03686 -0.03684 -3.07849 D20 -1.10739 -0.00012 0.00000 -0.00600 -0.00577 -1.11316 D21 1.11994 0.00002 0.00000 -0.01656 -0.01702 1.10292 D22 1.19986 -0.00110 0.00000 -0.02552 -0.02547 1.17439 D23 3.13412 -0.00025 0.00000 0.00534 0.00560 3.13973 D24 -0.92173 -0.00011 0.00000 -0.00522 -0.00564 -0.92738 D25 -0.00098 0.00045 0.00000 -0.00428 -0.00430 -0.00528 D26 2.98860 -0.00011 0.00000 -0.01863 -0.01883 2.96977 D27 -2.97284 0.00028 0.00000 0.00286 0.00299 -2.96985 D28 0.01674 -0.00028 0.00000 -0.01148 -0.01154 0.00520 D29 -0.57048 -0.00100 0.00000 -0.01097 -0.01106 -0.58155 D30 1.16090 -0.00002 0.00000 -0.00896 -0.00943 1.15147 D31 2.97225 -0.00026 0.00000 -0.00404 -0.00428 2.96797 D32 2.72321 -0.00045 0.00000 0.00334 0.00343 2.72664 D33 -1.82860 0.00053 0.00000 0.00535 0.00506 -1.82353 D34 -0.01724 0.00029 0.00000 0.01027 0.01021 -0.00703 D35 0.53791 0.00070 0.00000 0.02417 0.02425 0.56215 D36 -1.56996 0.00044 0.00000 0.02175 0.02169 -1.54826 D37 2.69850 0.00023 0.00000 0.02082 0.02072 2.71922 D38 -1.21765 0.00072 0.00000 0.01469 0.01506 -1.20259 D39 2.95767 0.00046 0.00000 0.01226 0.01250 2.97018 D40 0.94295 0.00025 0.00000 0.01133 0.01153 0.95448 D41 -2.99021 -0.00007 0.00000 0.01477 0.01489 -2.97533 D42 1.18511 -0.00033 0.00000 0.01234 0.01233 1.19744 D43 -0.82962 -0.00054 0.00000 0.01141 0.01136 -0.81826 D44 0.94501 0.00008 0.00000 0.00096 -0.00058 0.94443 D45 -1.00700 0.00045 0.00000 0.01046 0.01057 -0.99643 D46 3.04841 0.00034 0.00000 0.02334 0.02442 3.07283 D47 3.06271 -0.00065 0.00000 -0.00745 -0.00880 3.05390 D48 1.11070 -0.00029 0.00000 0.00205 0.00235 1.11304 D49 -1.11708 -0.00039 0.00000 0.01493 0.01620 -1.10088 D50 -1.17678 0.00007 0.00000 0.00208 0.00063 -1.17615 D51 -3.12878 0.00044 0.00000 0.01158 0.01178 -3.11701 D52 0.92663 0.00033 0.00000 0.02446 0.02563 0.95225 D53 0.01441 -0.00038 0.00000 -0.02425 -0.02427 -0.00986 D54 -2.07334 -0.00031 0.00000 -0.03042 -0.03049 -2.10383 D55 2.17978 -0.00036 0.00000 -0.03225 -0.03236 2.14742 D56 2.10860 -0.00013 0.00000 -0.02511 -0.02507 2.08353 D57 0.02085 -0.00006 0.00000 -0.03128 -0.03129 -0.01044 D58 -2.00922 -0.00011 0.00000 -0.03312 -0.03316 -2.04238 D59 -2.14595 -0.00026 0.00000 -0.02428 -0.02419 -2.17015 D60 2.04948 -0.00019 0.00000 -0.03045 -0.03041 2.01907 D61 0.01942 -0.00024 0.00000 -0.03228 -0.03228 -0.01287 D62 3.11213 0.00095 0.00000 -0.02095 -0.02086 3.09127 D63 -0.02775 0.00040 0.00000 -0.01850 -0.01839 -0.04615 D64 1.92347 0.00232 0.00000 0.08218 0.08232 2.00579 D65 0.00964 -0.00012 0.00000 0.01222 0.01216 0.02180 D66 -2.66760 -0.00040 0.00000 0.02187 0.02178 -2.64582 D67 -1.21595 0.00161 0.00000 0.08529 0.08545 -1.13050 D68 -3.12978 -0.00083 0.00000 0.01533 0.01530 -3.11449 D69 0.47616 -0.00110 0.00000 0.02498 0.02492 0.50108 D70 -3.09975 -0.00021 0.00000 0.02497 0.02495 -3.07481 D71 0.03477 -0.00053 0.00000 0.01780 0.01779 0.05256 D72 -2.01890 0.00299 0.00000 0.04205 0.04202 -1.97688 D73 -0.02879 0.00043 0.00000 -0.00997 -0.00997 -0.03877 D74 2.67093 -0.00071 0.00000 -0.05901 -0.05924 2.61168 D75 1.11368 0.00260 0.00000 0.03298 0.03303 1.14671 D76 3.10378 0.00004 0.00000 -0.01904 -0.01896 3.08482 D77 -0.47968 -0.00111 0.00000 -0.06808 -0.06823 -0.54791 D78 0.00220 -0.00005 0.00000 -0.00074 -0.00095 0.00124 D79 -1.84732 -0.00044 0.00000 -0.03016 -0.03060 -1.87792 D80 1.76834 0.00073 0.00000 0.01114 0.01106 1.77939 D81 1.86086 0.00021 0.00000 0.02804 0.02829 1.88915 D82 0.01134 -0.00018 0.00000 -0.00138 -0.00136 0.00998 D83 -2.65618 0.00099 0.00000 0.03992 0.04029 -2.61589 D84 -1.77565 0.00027 0.00000 0.01723 0.01712 -1.75853 D85 2.65801 -0.00013 0.00000 -0.01219 -0.01252 2.64549 D86 -0.00951 0.00104 0.00000 0.02911 0.02913 0.01962 Item Value Threshold Converged? Maximum Force 0.004866 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.178804 0.001800 NO RMS Displacement 0.043139 0.001200 NO Predicted change in Energy=-1.354570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986884 1.301236 0.202160 2 6 0 0.882608 0.630381 1.411820 3 6 0 -0.332696 0.013584 1.720493 4 6 0 -1.379303 0.110164 0.799107 5 6 0 -1.526284 1.340559 -0.030761 6 6 0 -0.197090 2.002452 -0.370399 7 6 0 1.851055 -1.290306 -0.576930 8 6 0 -0.121727 -2.315823 -0.081292 9 8 0 1.277736 -2.444523 -0.008735 10 8 0 3.069563 -1.223023 -0.541040 11 8 0 -0.770131 -3.209894 0.439250 12 6 0 0.764376 -0.415526 -1.089518 13 6 0 -0.461142 -1.049974 -0.793113 14 1 0 1.966116 1.647021 -0.167078 15 1 0 1.773680 0.442567 2.030115 16 1 0 -0.411713 -0.661022 2.586271 17 1 0 -2.286631 -0.500314 0.940032 18 1 0 -2.165569 2.065391 0.546864 19 1 0 -2.088086 1.106946 -0.974196 20 1 0 -0.196338 3.053558 0.033708 21 1 0 -0.085644 2.088906 -1.484136 22 1 0 0.946943 0.254380 -1.933574 23 1 0 -1.376405 -0.960393 -1.386204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387154 0.000000 3 C 2.388445 1.397383 0.000000 4 C 2.715481 2.400476 1.397736 0.000000 5 C 2.524245 2.896231 2.500481 1.491361 0.000000 6 C 1.490410 2.494921 2.888911 2.519151 1.523224 7 C 2.840750 2.929514 3.427396 3.780212 4.315804 8 C 3.793742 3.452273 2.952469 2.870890 3.917201 9 O 3.762949 3.410153 3.409694 3.773446 4.710612 10 O 3.355858 3.468651 4.268383 4.833817 5.287168 11 O 4.847021 4.292453 3.496247 3.394609 4.636734 12 C 2.159910 2.713778 3.046944 2.904929 3.074398 13 C 2.935224 3.080745 2.732375 2.173501 2.725869 14 H 1.102180 2.168056 3.393461 3.806215 3.508470 15 H 2.167436 1.100714 2.171799 3.401054 3.992914 16 H 3.389766 2.173091 1.100413 2.173686 3.478139 17 H 3.808666 3.397813 2.165889 1.102628 2.215712 18 H 3.262010 3.478330 2.991110 2.122441 1.125930 19 H 3.298030 3.839949 3.396790 2.154194 1.122615 20 H 2.121090 2.989164 3.479263 3.263251 2.169626 21 H 2.148100 3.383987 3.825917 3.286666 2.178937 22 H 2.378837 3.367073 3.879132 3.591624 3.304139 23 H 3.636344 3.932256 3.418994 2.433451 2.674709 6 7 8 9 10 6 C 0.000000 7 C 3.883272 0.000000 8 C 4.328597 2.277983 0.000000 9 O 4.699096 1.408459 1.407240 0.000000 10 O 4.593890 1.220892 3.404395 2.232948 0.000000 11 O 5.305889 3.404124 1.220966 2.231646 4.433044 12 C 2.699660 1.486222 2.326548 2.355518 2.503351 13 C 3.092849 2.334684 1.491396 2.362988 3.543919 14 H 2.201621 2.968014 4.480020 4.152069 3.097514 15 H 3.475578 3.131376 3.957185 3.569055 3.326309 16 H 3.985229 3.939791 3.152515 3.573398 4.713300 17 H 3.513864 4.477243 3.004328 4.169512 5.603990 18 H 2.172611 5.353212 4.875132 5.701261 6.277245 19 H 2.177697 4.628333 4.047121 4.987365 5.676066 20 H 1.126111 4.840852 5.371130 5.692415 5.411616 21 H 1.122633 3.999112 4.622868 4.958588 4.670507 22 H 2.609231 2.245875 3.343493 3.331443 2.937241 23 H 3.346803 3.343690 2.261460 3.338342 4.533200 11 12 13 14 15 11 O 0.000000 12 C 3.535582 0.000000 13 C 2.505883 1.411480 0.000000 14 H 5.607522 2.559135 3.682022 0.000000 15 H 4.726763 3.389266 3.897784 2.513046 0.000000 16 H 3.351852 3.867154 3.402053 4.308371 2.510609 17 H 3.145216 3.665367 2.576496 4.891074 4.308530 18 H 5.457789 4.173401 3.795539 4.213736 4.511238 19 H 4.729688 3.235392 2.707775 4.168894 4.937663 20 H 6.302740 3.770829 4.194369 2.587445 3.831956 21 H 5.678488 2.674030 3.235905 2.477826 4.303194 22 H 4.536501 1.092948 2.232643 2.469549 4.053361 23 H 2.959748 2.228866 1.094297 4.411045 4.854128 16 17 18 19 20 16 H 0.000000 17 H 2.500249 0.000000 18 H 3.829950 2.598476 0.000000 19 H 4.314262 2.507384 1.799512 0.000000 20 H 4.512212 4.221463 2.262227 2.895493 0.000000 21 H 4.923072 4.174326 2.907164 2.287807 1.801848 22 H 4.807588 4.391262 4.372650 3.295251 3.607310 23 H 4.098878 2.539992 3.676262 2.224889 4.418201 21 22 23 21 H 0.000000 22 H 2.152607 0.000000 23 H 3.312684 2.678289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319543 1.349171 0.297864 2 6 0 -0.887272 0.701920 1.446082 3 6 0 -0.877041 -0.695419 1.450475 4 6 0 -1.308044 -1.366282 0.302501 5 6 0 -2.390312 -0.778259 -0.538382 6 6 0 -2.389844 0.744950 -0.545163 7 6 0 1.461028 1.147582 -0.247709 8 6 0 1.500076 -1.130066 -0.245837 9 8 0 2.198555 0.020652 0.164408 10 8 0 1.910574 2.233454 0.082998 11 8 0 1.976704 -2.199057 0.101786 12 6 0 0.269126 0.690714 -1.008956 13 6 0 0.292242 -0.720542 -1.018942 14 1 0 -1.178888 2.435685 0.177426 15 1 0 -0.407671 1.263503 2.262280 16 1 0 -0.394388 -1.247055 2.271239 17 1 0 -1.155877 -2.455159 0.218956 18 1 0 -3.373726 -1.147840 -0.133385 19 1 0 -2.317164 -1.164358 -1.589972 20 1 0 -3.378785 1.114295 -0.153109 21 1 0 -2.302966 1.123389 -1.598511 22 1 0 -0.167916 1.326015 -1.783502 23 1 0 -0.111766 -1.351481 -1.816551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554262 0.8507293 0.6480494 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 467.9906733718 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.010152 0.005083 -0.016306 Ang= 2.28 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) = -0.508371582449E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000344246 0.003422551 -0.005815806 2 6 -0.000636939 -0.004149273 0.003676104 3 6 -0.004557788 -0.000206903 -0.003452405 4 6 0.003917843 -0.000742545 0.002418874 5 6 0.000591713 -0.001083857 0.000388574 6 6 -0.001449683 0.001510548 0.000394825 7 6 0.001460384 -0.000571575 0.001027501 8 6 -0.003461051 0.000652499 0.001163030 9 8 0.000635681 0.000286667 0.001953351 10 8 -0.000507009 -0.000150484 -0.001044043 11 8 0.000014381 -0.000038067 -0.001657661 12 6 -0.001809856 -0.000222506 -0.002564493 13 6 0.004673957 0.001468883 0.000849863 14 1 0.000999090 -0.000487428 0.000900310 15 1 -0.000020969 0.000147344 0.000379351 16 1 0.000115700 0.000092760 0.000048598 17 1 0.000423210 0.000114942 -0.000894061 18 1 0.000275874 0.000064729 0.000167488 19 1 -0.000004090 -0.000166131 0.000194736 20 1 -0.000045139 0.000012627 -0.000052099 21 1 -0.000536117 0.000685535 -0.000023188 22 1 0.000426036 -0.000352216 -0.000863830 23 1 -0.000160981 -0.000288102 0.002804981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815806 RMS 0.001748742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005351050 RMS 0.000908886 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 --- -0.09218 -0.00282 0.00154 0.00317 0.00719 Eigenvalues --- 0.00903 0.01160 0.01316 0.01380 0.01714 Eigenvalues --- 0.02018 0.02229 0.02514 0.02722 0.03070 Eigenvalues --- 0.03147 0.03252 0.03416 0.03588 0.03614 Eigenvalues --- 0.03711 0.03843 0.03935 0.04058 0.04214 Eigenvalues --- 0.05257 0.05673 0.06489 0.06640 0.06928 Eigenvalues --- 0.07626 0.09302 0.09769 0.09897 0.10055 Eigenvalues --- 0.11218 0.13212 0.15098 0.15254 0.16419 Eigenvalues --- 0.24834 0.25774 0.26231 0.27001 0.29119 Eigenvalues --- 0.30361 0.30919 0.32292 0.32683 0.33128 Eigenvalues --- 0.33228 0.33948 0.34126 0.34349 0.35411 Eigenvalues --- 0.36649 0.37271 0.37515 0.42145 0.49655 Eigenvalues --- 0.69413 1.20794 1.21657 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D85 R7 1 -0.59180 -0.59044 0.18574 -0.12019 0.11700 D2 R1 D83 D32 R5 1 0.11655 0.11606 0.11469 -0.11266 -0.09192 RFO step: Lambda0=9.751893514D-07 Lambda=-2.82476743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05105354 RMS(Int)= 0.00272015 Iteration 2 RMS(Cart)= 0.00332146 RMS(Int)= 0.00060840 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00060824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62134 0.00488 0.00000 -0.00550 -0.00547 2.61587 R2 2.81647 0.00123 0.00000 0.00112 0.00132 2.81779 R3 4.08164 0.00067 0.00000 -0.02887 -0.02876 4.05288 R4 2.08282 0.00043 0.00000 0.00006 0.00006 2.08288 R5 2.64067 -0.00046 0.00000 0.01011 0.01007 2.65074 R6 2.08005 0.00017 0.00000 -0.00120 -0.00120 2.07885 R7 2.64134 -0.00535 0.00000 0.00251 0.00245 2.64379 R8 2.07948 -0.00003 0.00000 -0.00080 -0.00080 2.07867 R9 2.81826 -0.00035 0.00000 -0.00751 -0.00742 2.81084 R10 4.10732 -0.00207 0.00000 0.02759 0.02729 4.13461 R11 2.08366 -0.00053 0.00000 0.00028 0.00028 2.08395 R12 2.87848 -0.00021 0.00000 -0.00310 -0.00276 2.87572 R13 2.12770 -0.00003 0.00000 -0.00049 -0.00049 2.12721 R14 2.12144 -0.00013 0.00000 0.00115 0.00115 2.12259 R15 2.12804 -0.00001 0.00000 0.00145 0.00145 2.12949 R16 2.12147 0.00002 0.00000 -0.00216 -0.00216 2.11931 R17 2.66160 0.00089 0.00000 -0.00071 -0.00083 2.66078 R18 2.30715 -0.00055 0.00000 -0.00049 -0.00049 2.30666 R19 2.80855 0.00123 0.00000 0.00408 0.00408 2.81263 R20 2.65930 0.00121 0.00000 0.00059 0.00050 2.65980 R21 2.30729 -0.00069 0.00000 -0.00054 -0.00054 2.30675 R22 2.81833 -0.00134 0.00000 -0.00131 -0.00125 2.81708 R23 2.66731 -0.00156 0.00000 0.00587 0.00570 2.67302 R24 2.06537 0.00052 0.00000 -0.00118 -0.00118 2.06419 R25 2.06792 -0.00141 0.00000 -0.00327 -0.00327 2.06465 A1 2.09766 -0.00089 0.00000 -0.00793 -0.00839 2.08927 A2 1.70052 -0.00188 0.00000 0.02566 0.02610 1.72662 A3 2.10674 -0.00001 0.00000 0.01418 0.01405 2.12079 A4 1.63322 0.00189 0.00000 -0.00188 -0.00227 1.63095 A5 2.01471 0.00088 0.00000 -0.01230 -0.01186 2.00285 A6 1.71181 0.00016 0.00000 -0.00973 -0.00995 1.70185 A7 2.06176 -0.00038 0.00000 -0.00238 -0.00261 2.05915 A8 2.10774 0.00039 0.00000 0.00563 0.00546 2.11320 A9 2.09979 0.00002 0.00000 0.00246 0.00228 2.10207 A10 2.06588 0.00051 0.00000 0.00144 0.00124 2.06712 A11 2.10231 -0.00040 0.00000 0.00014 0.00012 2.10243 A12 2.10277 -0.00010 0.00000 0.00182 0.00180 2.10457 A13 2.09164 0.00082 0.00000 0.01194 0.01125 2.10290 A14 1.70087 -0.00064 0.00000 0.00272 0.00301 1.70388 A15 2.08708 -0.00033 0.00000 0.00471 0.00455 2.09163 A16 1.64523 0.00071 0.00000 -0.04219 -0.04248 1.60275 A17 2.03398 -0.00047 0.00000 -0.00659 -0.00611 2.02787 A18 1.71703 -0.00007 0.00000 0.01355 0.01348 1.73052 A19 1.97857 0.00142 0.00000 0.00334 0.00180 1.98037 A20 1.87717 -0.00083 0.00000 0.00353 0.00392 1.88109 A21 1.92333 -0.00016 0.00000 -0.00661 -0.00606 1.91726 A22 1.90722 -0.00005 0.00000 0.00025 0.00070 1.90792 A23 1.91743 -0.00076 0.00000 -0.00198 -0.00154 1.91589 A24 1.85559 0.00032 0.00000 0.00156 0.00133 1.85693 A25 1.98570 -0.00164 0.00000 0.00184 0.00038 1.98609 A26 1.87629 0.00077 0.00000 -0.01164 -0.01120 1.86508 A27 1.91611 0.00071 0.00000 0.00678 0.00714 1.92324 A28 1.90304 0.00045 0.00000 -0.00775 -0.00750 1.89554 A29 1.91909 0.00023 0.00000 0.00567 0.00616 1.92525 A30 1.85882 -0.00044 0.00000 0.00477 0.00461 1.86343 A31 2.02591 0.00058 0.00000 0.00114 0.00223 2.02814 A32 1.90060 -0.00032 0.00000 0.00486 0.00203 1.90263 A33 2.35667 -0.00026 0.00000 -0.00584 -0.00474 2.35193 A34 2.02547 0.00062 0.00000 -0.00211 -0.00122 2.02425 A35 1.90557 -0.00034 0.00000 0.00548 0.00259 1.90817 A36 2.35202 -0.00028 0.00000 -0.00264 -0.00174 2.35028 A37 1.88500 -0.00033 0.00000 0.00030 -0.00375 1.88125 A38 1.75814 0.00039 0.00000 -0.04464 -0.04409 1.71406 A39 1.89772 -0.00130 0.00000 -0.00309 -0.00371 1.89401 A40 1.52824 0.00078 0.00000 0.01340 0.01334 1.54157 A41 1.87323 -0.00035 0.00000 -0.00278 -0.00398 1.86925 A42 2.10016 0.00016 0.00000 0.00372 0.00420 2.10436 A43 2.19286 0.00026 0.00000 0.01470 0.01481 2.20768 A44 1.77169 -0.00160 0.00000 -0.01440 -0.01377 1.75792 A45 1.85531 0.00168 0.00000 0.00336 0.00313 1.85844 A46 1.57082 -0.00063 0.00000 -0.05711 -0.05665 1.51416 A47 1.85891 0.00138 0.00000 0.00042 -0.00074 1.85817 A48 2.11590 -0.00093 0.00000 0.00775 0.00653 2.12244 A49 2.18412 -0.00024 0.00000 0.02985 0.02918 2.21330 D1 0.58524 0.00015 0.00000 0.00194 0.00174 0.58699 D2 -2.73422 0.00034 0.00000 0.03838 0.03823 -2.69598 D3 -1.13478 -0.00073 0.00000 -0.00971 -0.00941 -1.14418 D4 1.82895 -0.00054 0.00000 0.02673 0.02708 1.85603 D5 -2.95034 0.00030 0.00000 -0.01862 -0.01885 -2.96919 D6 0.01338 0.00049 0.00000 0.01782 0.01764 0.03102 D7 -0.55364 0.00022 0.00000 -0.06892 -0.06879 -0.62243 D8 1.55538 0.00029 0.00000 -0.08570 -0.08572 1.46967 D9 -2.71254 0.00056 0.00000 -0.08291 -0.08275 -2.79529 D10 1.20456 -0.00100 0.00000 -0.04141 -0.04119 1.16338 D11 -2.96960 -0.00093 0.00000 -0.05819 -0.05811 -3.02771 D12 -0.95434 -0.00066 0.00000 -0.05540 -0.05515 -1.00948 D13 2.96210 0.00025 0.00000 -0.05510 -0.05513 2.90697 D14 -1.21207 0.00032 0.00000 -0.07188 -0.07206 -1.28412 D15 0.80320 0.00058 0.00000 -0.06910 -0.06909 0.73411 D16 -0.96525 0.00027 0.00000 -0.01235 -0.01188 -0.97713 D17 1.00008 -0.00039 0.00000 -0.03643 -0.03640 0.96368 D18 -3.06702 -0.00007 0.00000 -0.01599 -0.01594 -3.08297 D19 -3.07849 0.00111 0.00000 -0.00780 -0.00695 -3.08544 D20 -1.11316 0.00044 0.00000 -0.03188 -0.03147 -1.14463 D21 1.10292 0.00077 0.00000 -0.01144 -0.01101 1.09191 D22 1.17439 -0.00017 0.00000 0.00646 0.00688 1.18128 D23 3.13973 -0.00084 0.00000 -0.01762 -0.01764 3.12209 D24 -0.92738 -0.00051 0.00000 0.00282 0.00282 -0.92456 D25 -0.00528 0.00006 0.00000 0.02105 0.02106 0.01578 D26 2.96977 0.00013 0.00000 0.04419 0.04416 3.01393 D27 -2.96985 -0.00017 0.00000 -0.01555 -0.01553 -2.98538 D28 0.00520 -0.00010 0.00000 0.00759 0.00757 0.01277 D29 -0.58155 -0.00022 0.00000 0.01714 0.01740 -0.56415 D30 1.15147 0.00040 0.00000 -0.02809 -0.02834 1.12313 D31 2.96797 -0.00016 0.00000 -0.00908 -0.00916 2.95880 D32 2.72664 -0.00027 0.00000 -0.00584 -0.00557 2.72107 D33 -1.82353 0.00036 0.00000 -0.05107 -0.05130 -1.87484 D34 -0.00703 -0.00020 0.00000 -0.03206 -0.03213 -0.03916 D35 0.56215 0.00050 0.00000 -0.08127 -0.08136 0.48079 D36 -1.54826 0.00025 0.00000 -0.08613 -0.08612 -1.63438 D37 2.71922 0.00041 0.00000 -0.08648 -0.08669 2.63253 D38 -1.20259 0.00067 0.00000 -0.06142 -0.06117 -1.26376 D39 2.97018 0.00041 0.00000 -0.06628 -0.06592 2.90426 D40 0.95448 0.00058 0.00000 -0.06662 -0.06649 0.88799 D41 -2.97533 0.00046 0.00000 -0.05342 -0.05349 -3.02882 D42 1.19744 0.00020 0.00000 -0.05828 -0.05825 1.13919 D43 -0.81826 0.00037 0.00000 -0.05863 -0.05882 -0.87708 D44 0.94443 0.00014 0.00000 -0.02764 -0.02852 0.91591 D45 -0.99643 -0.00129 0.00000 -0.02356 -0.02335 -1.01978 D46 3.07283 -0.00117 0.00000 -0.03520 -0.03515 3.03768 D47 3.05390 0.00101 0.00000 -0.02330 -0.02454 3.02936 D48 1.11304 -0.00042 0.00000 -0.01922 -0.01937 1.09367 D49 -1.10088 -0.00030 0.00000 -0.03087 -0.03118 -1.13206 D50 -1.17615 0.00067 0.00000 -0.03653 -0.03744 -1.21359 D51 -3.11701 -0.00077 0.00000 -0.03245 -0.03226 3.13391 D52 0.95225 -0.00065 0.00000 -0.04409 -0.04407 0.90818 D53 -0.00986 0.00058 0.00000 0.09979 0.09989 0.09003 D54 -2.10383 0.00035 0.00000 0.11889 0.11907 -1.98476 D55 2.14742 0.00049 0.00000 0.11440 0.11439 2.26181 D56 2.08353 0.00041 0.00000 0.10663 0.10655 2.19008 D57 -0.01044 0.00019 0.00000 0.12573 0.12573 0.11529 D58 -2.04238 0.00033 0.00000 0.12124 0.12105 -1.92133 D59 -2.17015 0.00033 0.00000 0.10752 0.10768 -2.06246 D60 2.01907 0.00011 0.00000 0.12662 0.12686 2.14593 D61 -0.01287 0.00025 0.00000 0.12214 0.12218 0.10932 D62 3.09127 0.00032 0.00000 0.17688 0.17692 -3.01500 D63 -0.04615 0.00041 0.00000 0.14443 0.14429 0.09814 D64 2.00579 -0.00142 0.00000 -0.11229 -0.11237 1.89342 D65 0.02180 -0.00003 0.00000 -0.08901 -0.08910 -0.06730 D66 -2.64582 -0.00023 0.00000 -0.12232 -0.12219 -2.76802 D67 -1.13050 -0.00130 0.00000 -0.15357 -0.15363 -1.28413 D68 -3.11449 0.00009 0.00000 -0.13029 -0.13037 3.03833 D69 0.50108 -0.00011 0.00000 -0.16360 -0.16346 0.33762 D70 -3.07481 -0.00093 0.00000 -0.18719 -0.18718 3.02119 D71 0.05256 -0.00061 0.00000 -0.14453 -0.14438 -0.09182 D72 -1.97688 -0.00110 0.00000 0.09029 0.09055 -1.88634 D73 -0.03877 0.00056 0.00000 0.08840 0.08832 0.04955 D74 2.61168 0.00094 0.00000 0.16597 0.16548 2.77717 D75 1.14671 -0.00068 0.00000 0.14430 0.14467 1.29138 D76 3.08482 0.00098 0.00000 0.14241 0.14244 -3.05592 D77 -0.54791 0.00135 0.00000 0.21998 0.21961 -0.32830 D78 0.00124 -0.00058 0.00000 0.03961 0.03962 0.04087 D79 -1.87792 -0.00002 0.00000 0.05417 0.05404 -1.82388 D80 1.77939 -0.00019 0.00000 -0.01879 -0.01950 1.75990 D81 1.88915 -0.00086 0.00000 -0.01409 -0.01386 1.87529 D82 0.00998 -0.00031 0.00000 0.00048 0.00056 0.01054 D83 -2.61589 -0.00048 0.00000 -0.07249 -0.07298 -2.68886 D84 -1.75853 -0.00070 0.00000 0.01727 0.01760 -1.74094 D85 2.64549 -0.00015 0.00000 0.03183 0.03201 2.67750 D86 0.01962 -0.00032 0.00000 -0.04113 -0.04153 -0.02191 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.237250 0.001800 NO RMS Displacement 0.051166 0.001200 NO Predicted change in Energy=-1.501820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998527 1.266240 0.201690 2 6 0 0.890518 0.604083 1.412495 3 6 0 -0.343215 0.019902 1.735353 4 6 0 -1.389680 0.120056 0.812218 5 6 0 -1.510833 1.315589 -0.064412 6 6 0 -0.179567 1.995517 -0.349356 7 6 0 1.843484 -1.260122 -0.592053 8 6 0 -0.110089 -2.294847 -0.056018 9 8 0 1.286756 -2.347010 0.108843 10 8 0 3.061556 -1.233867 -0.666587 11 8 0 -0.736336 -3.245900 0.383721 12 6 0 0.742854 -0.406265 -1.116288 13 6 0 -0.473875 -1.051135 -0.792995 14 1 0 1.973492 1.605980 -0.184180 15 1 0 1.774767 0.422339 2.041183 16 1 0 -0.442570 -0.616370 2.627126 17 1 0 -2.308872 -0.471413 0.958405 18 1 0 -2.200671 2.045796 0.443580 19 1 0 -2.006742 1.030970 -1.031212 20 1 0 -0.186591 3.015084 0.130526 21 1 0 -0.053450 2.157734 -1.451863 22 1 0 0.916373 0.270085 -1.956296 23 1 0 -1.425632 -0.956096 -1.321036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384257 0.000000 3 C 2.388672 1.402713 0.000000 4 C 2.718459 2.407056 1.399034 0.000000 5 C 2.523913 2.907574 2.506250 1.487433 0.000000 6 C 1.491108 2.487025 2.876777 2.516144 1.521764 7 C 2.779656 2.898555 3.440484 3.785527 4.261941 8 C 3.738554 3.400227 2.936225 2.867567 3.872648 9 O 3.625917 3.250456 3.302213 3.707352 4.612066 10 O 3.355671 3.523358 4.351289 4.881954 5.269638 11 O 4.837592 4.304347 3.556250 3.455449 4.648424 12 C 2.144693 2.727151 3.081074 2.922987 3.024951 13 C 2.920205 3.076606 2.748951 2.187943 2.684679 14 H 1.102213 2.173937 3.401085 3.809423 3.498456 15 H 2.167592 1.100080 2.177461 3.408146 4.003323 16 H 3.391713 2.177603 1.099987 2.175599 3.481095 17 H 3.811948 3.405729 2.169987 1.102778 2.208255 18 H 3.301680 3.545812 3.036950 2.121810 1.125671 19 H 3.256845 3.814191 3.382818 2.146803 1.123225 20 H 2.113770 2.935393 3.401634 3.208319 2.163308 21 H 2.153057 3.392559 3.848718 3.326214 2.181329 22 H 2.378231 3.385407 3.908635 3.606253 3.250175 23 H 3.624090 3.907801 3.386106 2.389596 2.597483 6 7 8 9 10 6 C 0.000000 7 C 3.840680 0.000000 8 C 4.300941 2.274739 0.000000 9 O 4.606255 1.408022 1.407507 0.000000 10 O 4.586332 1.220633 3.399677 2.233897 0.000000 11 O 5.321639 3.398664 1.220679 2.230798 4.424410 12 C 2.684697 1.488382 2.327752 2.358658 2.502705 13 C 3.092818 2.335424 1.490736 2.364830 3.542406 14 H 2.194239 2.897896 4.424272 4.022884 3.079177 15 H 3.465399 3.125593 3.915869 3.411948 3.425035 16 H 3.968698 4.000446 3.182309 3.511044 4.848582 17 H 3.511398 4.502004 3.031273 4.143448 5.662458 18 H 2.171667 5.325113 4.843688 5.618802 6.299182 19 H 2.175740 4.501800 3.950868 4.853617 5.563280 20 H 1.126878 4.787558 5.313757 5.560869 5.407350 21 H 1.121490 4.002421 4.666590 4.952239 4.671497 22 H 2.600088 2.249940 3.353141 3.354276 2.920109 23 H 3.347964 3.363178 2.263444 3.366934 4.543162 11 12 13 14 15 11 O 0.000000 12 C 3.535754 0.000000 13 C 2.504104 1.414499 0.000000 14 H 5.586270 2.536222 3.663403 0.000000 15 H 4.744343 3.423602 3.906416 2.528387 0.000000 16 H 3.468947 3.932241 3.447786 4.321994 2.517703 17 H 3.240511 3.690749 2.602056 4.894864 4.318253 18 H 5.490893 4.136440 3.755254 4.243955 4.581709 19 H 4.680554 3.103733 2.596458 4.109788 4.910179 20 H 6.290170 3.758196 4.179660 2.598186 3.770923 21 H 5.747604 2.705697 3.302681 2.453558 4.307592 22 H 4.535336 1.092324 2.243141 2.458152 4.091438 23 H 2.936754 2.246457 1.092567 4.405760 4.842227 16 17 18 19 20 16 H 0.000000 17 H 2.507733 0.000000 18 H 3.865995 2.571593 0.000000 19 H 4.306251 2.511376 1.800692 0.000000 20 H 4.414293 4.164747 2.256998 2.932455 0.000000 21 H 4.948253 4.220039 2.866320 2.293881 1.804642 22 H 4.862127 4.409932 4.316077 3.159007 3.620273 23 H 4.082868 2.492164 3.567340 2.090484 4.405965 21 22 23 21 H 0.000000 22 H 2.181336 0.000000 23 H 3.405281 2.718835 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269131 1.347358 0.324012 2 6 0 -0.857564 0.675139 1.461949 3 6 0 -0.900775 -0.726857 1.449933 4 6 0 -1.337412 -1.369987 0.286735 5 6 0 -2.362685 -0.737495 -0.585747 6 6 0 -2.367545 0.782439 -0.511306 7 6 0 1.446190 1.142104 -0.234012 8 6 0 1.473270 -1.132469 -0.229592 9 8 0 2.102254 0.013167 0.292873 10 8 0 1.954778 2.224315 0.011143 11 8 0 2.006910 -2.199757 0.027666 12 6 0 0.266482 0.693195 -1.022714 13 6 0 0.284904 -0.721164 -1.030161 14 1 0 -1.111164 2.431870 0.206727 15 1 0 -0.384705 1.211015 2.298261 16 1 0 -0.473052 -1.305086 2.282205 17 1 0 -1.219110 -2.461760 0.185964 18 1 0 -3.370236 -1.128901 -0.271459 19 1 0 -2.212986 -1.065338 -1.649582 20 1 0 -3.337572 1.116483 -0.045135 21 1 0 -2.335528 1.222751 -1.542247 22 1 0 -0.171037 1.341172 -1.785521 23 1 0 -0.150544 -1.377585 -1.787260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501654 0.8587675 0.6548432 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 468.6861037041 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005992 0.000817 0.003775 Ang= -0.82 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) = -0.500340835039E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.000130954 0.006987992 -0.007756758 2 6 -0.004970524 -0.004348150 0.006819513 3 6 -0.004985842 0.002395100 -0.006712619 4 6 0.007712892 -0.001578755 0.008130909 5 6 -0.000419643 0.001411644 -0.000794966 6 6 -0.001629288 0.003071473 0.002059921 7 6 0.000443385 -0.000592118 -0.000540105 8 6 -0.003408437 0.000310880 -0.000822787 9 8 0.000839733 -0.001396540 -0.002338417 10 8 0.000121112 0.001152170 0.001164530 11 8 -0.000791120 0.000751120 0.001233152 12 6 -0.006776507 -0.006428292 0.000321627 13 6 0.010932127 0.001976361 0.001037197 14 1 0.001803353 -0.000924698 0.002020567 15 1 0.000141558 -0.001129447 -0.000103061 16 1 0.000527565 -0.000748139 -0.000648443 17 1 0.000915185 -0.000187624 -0.000329834 18 1 0.000230400 0.000320460 0.000154930 19 1 -0.000941219 0.001269463 0.000065960 20 1 0.000108357 0.000545656 -0.000841750 21 1 -0.000627598 0.000245850 -0.000141913 22 1 -0.000427733 -0.000860684 -0.001294582 23 1 0.001333197 -0.002243722 -0.000683069 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932127 RMS 0.003154031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598305 RMS 0.001585042 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 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08474 -0.01265 0.00159 0.00622 0.00722 Eigenvalues --- 0.00948 0.01174 0.01287 0.01378 0.01721 Eigenvalues --- 0.02023 0.02231 0.02512 0.02702 0.03089 Eigenvalues --- 0.03188 0.03272 0.03581 0.03610 0.03649 Eigenvalues --- 0.03714 0.03839 0.04020 0.04123 0.04276 Eigenvalues --- 0.05592 0.05725 0.06488 0.06637 0.06925 Eigenvalues --- 0.07700 0.09336 0.09851 0.09958 0.10113 Eigenvalues --- 0.11213 0.13239 0.15098 0.15287 0.16589 Eigenvalues --- 0.25149 0.26159 0.26485 0.27284 0.29659 Eigenvalues --- 0.30483 0.31225 0.32351 0.32713 0.33128 Eigenvalues --- 0.33231 0.33987 0.34147 0.34455 0.35413 Eigenvalues --- 0.36708 0.37264 0.37575 0.42163 0.49665 Eigenvalues --- 0.69545 1.20825 1.21664 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D85 D83 1 0.58282 0.56201 -0.17038 0.13117 -0.12735 D2 R1 D32 D35 R7 1 -0.12525 -0.12482 0.12378 -0.10967 -0.10232 RFO step: Lambda0=2.492801553D-04 Lambda=-1.32499054D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08489078 RMS(Int)= 0.00367132 Iteration 2 RMS(Cart)= 0.00473966 RMS(Int)= 0.00097188 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00097185 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61587 0.00597 0.00000 0.05520 0.05486 2.67073 R2 2.81779 0.00183 0.00000 0.01325 0.01247 2.83026 R3 4.05288 0.00455 0.00000 0.01124 0.01094 4.06382 R4 2.08288 0.00060 0.00000 -0.00042 -0.00042 2.08246 R5 2.65074 -0.00444 0.00000 -0.03124 -0.03173 2.61901 R6 2.07885 0.00024 0.00000 -0.00027 -0.00027 2.07858 R7 2.64379 -0.00960 0.00000 -0.02398 -0.02412 2.61967 R8 2.07867 -0.00014 0.00000 0.00249 0.00249 2.08117 R9 2.81084 0.00367 0.00000 0.02223 0.02382 2.83466 R10 4.13461 0.00281 0.00000 -0.12021 -0.12019 4.01443 R11 2.08395 -0.00071 0.00000 0.00124 0.00124 2.08519 R12 2.87572 -0.00068 0.00000 0.00116 0.00220 2.87791 R13 2.12721 0.00014 0.00000 -0.00277 -0.00277 2.12444 R14 2.12259 0.00004 0.00000 0.00161 0.00161 2.12420 R15 2.12949 0.00013 0.00000 -0.00047 -0.00047 2.12902 R16 2.11931 0.00010 0.00000 -0.00023 -0.00023 2.11908 R17 2.66078 0.00025 0.00000 0.00344 0.00384 2.66462 R18 2.30666 0.00007 0.00000 0.00073 0.00073 2.30739 R19 2.81263 0.00052 0.00000 -0.00067 -0.00079 2.81184 R20 2.65980 0.00067 0.00000 0.00333 0.00371 2.66351 R21 2.30675 0.00026 0.00000 0.00096 0.00096 2.30771 R22 2.81708 -0.00180 0.00000 -0.00363 -0.00379 2.81329 R23 2.67302 -0.00684 0.00000 -0.01910 -0.02017 2.65285 R24 2.06419 0.00039 0.00000 0.00314 0.00314 2.06733 R25 2.06465 -0.00103 0.00000 0.00400 0.00400 2.06865 A1 2.08927 -0.00101 0.00000 -0.02776 -0.02731 2.06196 A2 1.72662 -0.00409 0.00000 -0.07360 -0.07162 1.65500 A3 2.12079 0.00000 0.00000 -0.02649 -0.02707 2.09372 A4 1.63095 0.00453 0.00000 0.10351 0.10116 1.73211 A5 2.00285 0.00088 0.00000 0.04235 0.04186 2.04471 A6 1.70185 0.00027 0.00000 0.00928 0.00544 1.70730 A7 2.05915 -0.00037 0.00000 -0.00685 -0.00802 2.05112 A8 2.11320 0.00059 0.00000 -0.00656 -0.00634 2.10686 A9 2.10207 -0.00030 0.00000 0.00815 0.00825 2.11032 A10 2.06712 0.00147 0.00000 -0.00220 -0.00308 2.06404 A11 2.10243 -0.00089 0.00000 0.00552 0.00570 2.10813 A12 2.10457 -0.00062 0.00000 -0.00688 -0.00661 2.09796 A13 2.10290 0.00109 0.00000 0.01398 0.01405 2.11694 A14 1.70388 -0.00179 0.00000 -0.03494 -0.03548 1.66840 A15 2.09163 -0.00060 0.00000 -0.02124 -0.02182 2.06981 A16 1.60275 0.00308 0.00000 0.08197 0.08104 1.68379 A17 2.02787 -0.00068 0.00000 -0.00866 -0.00898 2.01889 A18 1.73052 -0.00060 0.00000 -0.00004 -0.00019 1.73033 A19 1.98037 0.00025 0.00000 -0.01043 -0.01224 1.96813 A20 1.88109 -0.00032 0.00000 0.01424 0.01511 1.89620 A21 1.91726 0.00079 0.00000 0.00226 0.00230 1.91956 A22 1.90792 0.00035 0.00000 0.01913 0.01918 1.92710 A23 1.91589 -0.00082 0.00000 -0.01034 -0.00936 1.90653 A24 1.85693 -0.00029 0.00000 -0.01459 -0.01479 1.84214 A25 1.98609 -0.00230 0.00000 -0.01534 -0.01921 1.96688 A26 1.86508 0.00086 0.00000 0.00340 0.00423 1.86932 A27 1.92324 0.00112 0.00000 0.01325 0.01472 1.93796 A28 1.89554 0.00111 0.00000 0.01508 0.01588 1.91141 A29 1.92525 0.00001 0.00000 -0.00774 -0.00616 1.91909 A30 1.86343 -0.00068 0.00000 -0.00783 -0.00841 1.85502 A31 2.02814 0.00054 0.00000 -0.00090 -0.00011 2.02803 A32 1.90263 -0.00033 0.00000 0.00045 -0.00120 1.90143 A33 2.35193 -0.00020 0.00000 0.00083 0.00162 2.35354 A34 2.02425 0.00114 0.00000 0.00724 0.00794 2.03220 A35 1.90817 -0.00096 0.00000 -0.00814 -0.00998 1.89818 A36 2.35028 -0.00018 0.00000 0.00183 0.00253 2.35280 A37 1.88125 -0.00099 0.00000 0.00546 0.00372 1.88497 A38 1.71406 0.00020 0.00000 -0.00733 -0.00714 1.70692 A39 1.89401 -0.00045 0.00000 0.00537 0.00461 1.89862 A40 1.54157 0.00033 0.00000 0.04222 0.04314 1.58471 A41 1.86925 -0.00005 0.00000 -0.00208 -0.00187 1.86739 A42 2.10436 -0.00008 0.00000 -0.00501 -0.00501 2.09935 A43 2.20768 0.00008 0.00000 -0.01423 -0.01564 2.19204 A44 1.75792 -0.00194 0.00000 -0.00666 -0.00494 1.75298 A45 1.85844 0.00071 0.00000 -0.00233 -0.00334 1.85509 A46 1.51416 0.00097 0.00000 0.06234 0.06247 1.57663 A47 1.85817 0.00241 0.00000 0.01464 0.01392 1.87209 A48 2.12244 -0.00165 0.00000 -0.01901 -0.01934 2.10310 A49 2.21330 -0.00088 0.00000 -0.02350 -0.02450 2.18880 D1 0.58699 0.00128 0.00000 0.04628 0.04597 0.63296 D2 -2.69598 0.00056 0.00000 0.00480 0.00444 -2.69155 D3 -1.14418 -0.00134 0.00000 -0.02432 -0.02361 -1.16779 D4 1.85603 -0.00206 0.00000 -0.06579 -0.06514 1.79089 D5 -2.96919 0.00110 0.00000 0.02255 0.02283 -2.94636 D6 0.03102 0.00038 0.00000 -0.01893 -0.01870 0.01232 D7 -0.62243 0.00007 0.00000 -0.11518 -0.11451 -0.73694 D8 1.46967 0.00066 0.00000 -0.10328 -0.10348 1.36618 D9 -2.79529 0.00090 0.00000 -0.10386 -0.10345 -2.89874 D10 1.16338 -0.00218 0.00000 -0.14438 -0.14480 1.01857 D11 -3.02771 -0.00159 0.00000 -0.13248 -0.13378 3.12170 D12 -1.00948 -0.00135 0.00000 -0.13306 -0.13374 -1.14322 D13 2.90697 0.00041 0.00000 -0.07854 -0.07688 2.83009 D14 -1.28412 0.00100 0.00000 -0.06664 -0.06585 -1.34997 D15 0.73411 0.00124 0.00000 -0.06722 -0.06581 0.66829 D16 -0.97713 -0.00028 0.00000 -0.00486 -0.00515 -0.98228 D17 0.96368 -0.00038 0.00000 -0.00865 -0.00886 0.95482 D18 -3.08297 -0.00026 0.00000 -0.00576 -0.00640 -3.08936 D19 -3.08544 0.00044 0.00000 0.01301 0.01650 -3.06894 D20 -1.14463 0.00034 0.00000 0.00923 0.01279 -1.13184 D21 1.09191 0.00045 0.00000 0.01211 0.01525 1.10716 D22 1.18128 -0.00128 0.00000 -0.04936 -0.04885 1.13243 D23 3.12209 -0.00138 0.00000 -0.05315 -0.05256 3.06953 D24 -0.92456 -0.00126 0.00000 -0.05027 -0.05010 -0.97465 D25 0.01578 -0.00010 0.00000 0.02699 0.02710 0.04288 D26 3.01393 -0.00045 0.00000 -0.00162 -0.00205 3.01188 D27 -2.98538 0.00054 0.00000 0.06942 0.06996 -2.91542 D28 0.01277 0.00019 0.00000 0.04080 0.04081 0.05358 D29 -0.56415 -0.00100 0.00000 -0.03303 -0.03286 -0.59701 D30 1.12313 0.00176 0.00000 0.04514 0.04395 1.16708 D31 2.95880 -0.00027 0.00000 0.01680 0.01645 2.97525 D32 2.72107 -0.00063 0.00000 -0.00543 -0.00493 2.71614 D33 -1.87484 0.00213 0.00000 0.07273 0.07188 -1.80296 D34 -0.03916 0.00011 0.00000 0.04440 0.04437 0.00521 D35 0.48079 0.00115 0.00000 -0.04207 -0.04255 0.43824 D36 -1.63438 0.00077 0.00000 -0.06957 -0.06958 -1.70396 D37 2.63253 0.00087 0.00000 -0.06133 -0.06160 2.57093 D38 -1.26376 0.00124 0.00000 -0.05260 -0.05359 -1.31735 D39 2.90426 0.00086 0.00000 -0.08010 -0.08062 2.82363 D40 0.88799 0.00096 0.00000 -0.07186 -0.07265 0.81534 D41 -3.02882 0.00045 0.00000 -0.09304 -0.09339 -3.12221 D42 1.13919 0.00006 0.00000 -0.12054 -0.12042 1.01877 D43 -0.87708 0.00016 0.00000 -0.11230 -0.11245 -0.98952 D44 0.91591 0.00022 0.00000 -0.05468 -0.05526 0.86065 D45 -1.01978 -0.00188 0.00000 -0.06730 -0.06744 -1.08722 D46 3.03768 -0.00138 0.00000 -0.06270 -0.06272 2.97495 D47 3.02936 0.00165 0.00000 -0.03021 -0.03182 2.99754 D48 1.09367 -0.00045 0.00000 -0.04283 -0.04400 1.04967 D49 -1.13206 0.00005 0.00000 -0.03823 -0.03928 -1.17134 D50 -1.21359 0.00149 0.00000 -0.02291 -0.02338 -1.23697 D51 3.13391 -0.00061 0.00000 -0.03553 -0.03556 3.09835 D52 0.90818 -0.00011 0.00000 -0.03093 -0.03085 0.87734 D53 0.09003 0.00044 0.00000 0.11549 0.11466 0.20469 D54 -1.98476 0.00003 0.00000 0.11044 0.11065 -1.87411 D55 2.26181 0.00020 0.00000 0.11543 0.11507 2.37689 D56 2.19008 0.00045 0.00000 0.14030 0.13944 2.32952 D57 0.11529 0.00004 0.00000 0.13525 0.13543 0.25072 D58 -1.92133 0.00021 0.00000 0.14024 0.13985 -1.78147 D59 -2.06246 -0.00016 0.00000 0.12782 0.12716 -1.93531 D60 2.14593 -0.00056 0.00000 0.12277 0.12315 2.26908 D61 0.10932 -0.00039 0.00000 0.12776 0.12757 0.23688 D62 -3.01500 -0.00097 0.00000 -0.09924 -0.09950 -3.11450 D63 0.09814 -0.00081 0.00000 -0.08799 -0.08837 0.00977 D64 1.89342 0.00009 0.00000 0.04028 0.03973 1.93316 D65 -0.06730 0.00051 0.00000 0.03792 0.03804 -0.02926 D66 -2.76802 0.00058 0.00000 0.08460 0.08518 -2.68283 D67 -1.28413 0.00031 0.00000 0.05445 0.05377 -1.23036 D68 3.03833 0.00074 0.00000 0.05208 0.05208 3.09041 D69 0.33762 0.00081 0.00000 0.09876 0.09922 0.43684 D70 3.02119 0.00068 0.00000 0.13174 0.13167 -3.13032 D71 -0.09182 0.00076 0.00000 0.10448 0.10421 0.01239 D72 -1.88634 -0.00112 0.00000 -0.07988 -0.07927 -1.96561 D73 0.04955 -0.00034 0.00000 -0.08039 -0.08048 -0.03093 D74 2.77717 -0.00071 0.00000 -0.14601 -0.14604 2.63113 D75 1.29138 -0.00104 0.00000 -0.11440 -0.11397 1.17741 D76 -3.05592 -0.00026 0.00000 -0.11491 -0.11519 3.11208 D77 -0.32830 -0.00063 0.00000 -0.18053 -0.18074 -0.50905 D78 0.04087 -0.00105 0.00000 0.02936 0.03080 0.07167 D79 -1.82388 -0.00013 0.00000 0.03190 0.03214 -1.79174 D80 1.75990 0.00044 0.00000 0.09981 0.09946 1.85936 D81 1.87529 -0.00103 0.00000 0.02237 0.02380 1.89909 D82 0.01054 -0.00011 0.00000 0.02491 0.02513 0.03568 D83 -2.68886 0.00046 0.00000 0.09283 0.09246 -2.59641 D84 -1.74094 -0.00116 0.00000 -0.02457 -0.02277 -1.76371 D85 2.67750 -0.00024 0.00000 -0.02204 -0.02144 2.65606 D86 -0.02191 0.00033 0.00000 0.04588 0.04588 0.02398 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.465057 0.001800 NO RMS Displacement 0.084250 0.001200 NO Predicted change in Energy=-6.849426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990053 1.278264 0.148707 2 6 0 0.887853 0.552822 1.357289 3 6 0 -0.339369 -0.014627 1.661759 4 6 0 -1.369926 0.118708 0.744196 5 6 0 -1.511449 1.354362 -0.094402 6 6 0 -0.191033 2.087075 -0.291731 7 6 0 1.842728 -1.260914 -0.581071 8 6 0 -0.096871 -2.283340 0.048064 9 8 0 1.308545 -2.360030 0.122384 10 8 0 3.060803 -1.196936 -0.636632 11 8 0 -0.720443 -3.162555 0.622033 12 6 0 0.723285 -0.439935 -1.116680 13 6 0 -0.469193 -1.086608 -0.755380 14 1 0 1.979296 1.587854 -0.225378 15 1 0 1.786682 0.301280 1.939263 16 1 0 -0.449433 -0.690596 2.524214 17 1 0 -2.295721 -0.460564 0.902027 18 1 0 -2.267489 2.031843 0.388573 19 1 0 -1.941908 1.089909 -1.098556 20 1 0 -0.190869 3.033616 0.319293 21 1 0 -0.085369 2.403831 -1.362228 22 1 0 0.868577 0.175768 -2.009208 23 1 0 -1.398544 -1.072875 -1.333693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413288 0.000000 3 C 2.393379 1.385920 0.000000 4 C 2.696049 2.379475 1.386271 0.000000 5 C 2.514440 2.916595 2.516348 1.500038 0.000000 6 C 1.497707 2.497437 2.873200 2.517419 1.522927 7 C 2.776159 2.821111 3.368244 3.739096 4.281007 8 C 3.725125 3.275297 2.794616 2.806262 3.905663 9 O 3.652302 3.191657 3.253646 3.702026 4.668626 10 O 3.321352 3.429153 4.271022 4.823792 5.263898 11 O 4.782333 4.114759 3.337019 3.347154 4.641282 12 C 2.150483 2.670800 3.004970 2.855954 3.042793 13 C 2.922224 2.998779 2.647368 2.124343 2.735237 14 H 1.101992 2.183432 3.391967 3.783616 3.500996 15 H 2.189796 1.099937 2.167233 3.380191 4.015276 16 H 3.404639 2.167057 1.101307 2.161191 3.488106 17 H 3.793063 3.371847 2.145545 1.103432 2.214025 18 H 3.352164 3.616918 3.086533 2.142935 1.124208 19 H 3.191793 3.785126 3.377494 2.160122 1.124079 20 H 2.122484 2.897484 3.334075 3.172918 2.175999 21 H 2.169414 3.430622 3.880458 3.362870 2.177722 22 H 2.426283 3.387602 3.869288 3.548998 3.274155 23 H 3.664800 3.887401 3.348802 2.395477 2.727648 6 7 8 9 10 6 C 0.000000 7 C 3.927968 0.000000 8 C 4.384616 2.281055 0.000000 9 O 4.711366 1.410055 1.409468 0.000000 10 O 4.634450 1.221018 3.408811 2.235911 0.000000 11 O 5.354797 3.410798 1.221188 2.238413 4.443615 12 C 2.811103 1.487964 2.329684 2.358935 2.503495 13 C 3.219411 2.325026 1.488728 2.356359 3.533716 14 H 2.227993 2.874134 4.401294 4.019531 3.015600 15 H 3.475306 2.965750 3.715463 3.257642 3.240875 16 H 3.963808 3.901546 2.965207 3.412665 4.750694 17 H 3.513578 4.468434 2.981058 4.148078 5.621571 18 H 2.185757 5.355030 4.842348 5.669870 6.314013 19 H 2.170454 4.485268 4.012195 4.894713 5.519977 20 H 1.126628 4.836235 5.324700 5.601646 5.420769 21 H 1.121367 4.214039 4.894756 5.180873 4.836364 22 H 2.779496 2.247799 3.348383 3.341785 2.928163 23 H 3.539640 3.332813 2.251406 3.332456 4.515203 11 12 13 14 15 11 O 0.000000 12 C 3.538380 0.000000 13 C 2.503986 1.403827 0.000000 14 H 5.529293 2.546353 3.664526 0.000000 15 H 4.474251 3.319488 3.778400 2.525479 0.000000 16 H 3.130865 3.833303 3.303476 4.318602 2.515193 17 H 3.140167 3.631804 2.544628 4.872661 4.280453 18 H 5.424907 4.161755 3.777199 4.313844 4.672878 19 H 4.747193 3.073110 2.650261 4.047991 4.873670 20 H 6.226125 3.868237 4.267158 2.663928 3.741747 21 H 5.943506 2.966685 3.563531 2.494211 4.338794 22 H 4.537930 1.093987 2.226052 2.531745 4.055748 23 H 2.941334 2.224829 1.094681 4.440455 4.769298 16 17 18 19 20 16 H 0.000000 17 H 2.468438 0.000000 18 H 3.908704 2.544901 0.000000 19 H 4.303736 2.555676 1.790194 0.000000 20 H 4.335700 4.120592 2.306665 2.975640 0.000000 21 H 4.981211 4.268169 2.822292 2.289684 1.798686 22 H 4.799964 4.346607 4.362256 3.092534 3.835576 23 H 3.991290 2.485618 3.655207 2.242358 4.588476 21 22 23 21 H 0.000000 22 H 2.508558 0.000000 23 H 3.716548 2.674933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269349 1.334604 0.351194 2 6 0 -0.747966 0.604747 1.443372 3 6 0 -0.791508 -0.778463 1.368484 4 6 0 -1.292396 -1.357800 0.212963 5 6 0 -2.404137 -0.714895 -0.562161 6 6 0 -2.476338 0.791408 -0.349693 7 6 0 1.433410 1.157978 -0.257864 8 6 0 1.466884 -1.122771 -0.241173 9 8 0 2.139368 0.030721 0.210295 10 8 0 1.907602 2.246896 0.025485 11 8 0 1.945769 -2.196081 0.090451 12 6 0 0.248977 0.698704 -1.032603 13 6 0 0.287617 -0.704509 -1.047832 14 1 0 -1.092272 2.419929 0.279780 15 1 0 -0.174030 1.110044 2.234026 16 1 0 -0.293317 -1.400119 2.128896 17 1 0 -1.184278 -2.447727 0.079044 18 1 0 -3.374786 -1.199459 -0.267404 19 1 0 -2.281475 -0.928751 -1.658872 20 1 0 -3.370235 1.038881 0.289835 21 1 0 -2.638873 1.308990 -1.331098 22 1 0 -0.177663 1.332482 -1.815616 23 1 0 -0.086142 -1.340571 -1.856569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705212 0.8687065 0.6552621 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 469.7812177876 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.009538 -0.011972 -0.002762 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495891179050E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004509067 -0.008873018 0.005509655 2 6 0.006477900 0.009024301 -0.010688572 3 6 0.008050276 -0.000606450 0.012257468 4 6 -0.015374654 0.001984259 -0.015268546 5 6 0.002334371 -0.005239522 0.000512702 6 6 0.003299571 -0.003966247 0.001639034 7 6 0.001058226 -0.002014457 -0.001099338 8 6 0.000778476 -0.002443641 -0.000680650 9 8 -0.000231089 -0.000230628 0.000916300 10 8 -0.000444040 0.000241515 0.000679329 11 8 0.001258108 0.000636610 -0.000949020 12 6 0.012712736 0.012424480 -0.002159735 13 6 -0.016757993 0.001351563 0.006631482 14 1 -0.000917162 0.000280101 0.000435204 15 1 0.000151925 0.001233124 0.000188461 16 1 0.000504884 -0.000186261 0.000525345 17 1 -0.000976750 -0.000053258 -0.001579517 18 1 0.002009652 0.000335033 0.001755137 19 1 -0.000150536 -0.001217133 0.000716332 20 1 -0.000180638 -0.000507003 0.000005400 21 1 0.000962118 -0.001734409 -0.000085375 22 1 -0.000222276 0.000445027 0.000591963 23 1 0.000165961 -0.000883985 0.000146942 ------------------------------------------------------------------- Cartesian Forces: Max 0.016757993 RMS 0.005115014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015771569 RMS 0.002469034 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 --- -0.08594 0.00000 0.00159 0.00612 0.00718 Eigenvalues --- 0.00989 0.01239 0.01313 0.01383 0.01724 Eigenvalues --- 0.02030 0.02276 0.02525 0.02717 0.03124 Eigenvalues --- 0.03233 0.03290 0.03587 0.03638 0.03690 Eigenvalues --- 0.03729 0.03843 0.04041 0.04180 0.04287 Eigenvalues --- 0.05621 0.05885 0.06498 0.06644 0.06938 Eigenvalues --- 0.07754 0.09365 0.09846 0.09951 0.10054 Eigenvalues --- 0.11226 0.13256 0.15070 0.15298 0.16886 Eigenvalues --- 0.25008 0.26014 0.26314 0.27003 0.30081 Eigenvalues --- 0.30892 0.31297 0.32307 0.32703 0.33129 Eigenvalues --- 0.33232 0.33983 0.34157 0.34574 0.35412 Eigenvalues --- 0.36825 0.37258 0.37746 0.42327 0.49725 Eigenvalues --- 0.69648 1.20807 1.21661 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D85 1 0.59186 0.55577 -0.16851 -0.13712 0.13026 R1 D2 D32 D69 D74 1 -0.12681 -0.12215 0.12135 -0.11104 0.10823 RFO step: Lambda0=7.614636802D-04 Lambda=-3.70577466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03496304 RMS(Int)= 0.00055169 Iteration 2 RMS(Cart)= 0.00071570 RMS(Int)= 0.00020809 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67073 -0.01032 0.00000 -0.03803 -0.03803 2.63269 R2 2.83026 -0.00582 0.00000 -0.01823 -0.01860 2.81166 R3 4.06382 -0.00584 0.00000 -0.00136 -0.00166 4.06217 R4 2.08246 -0.00089 0.00000 0.00095 0.00095 2.08342 R5 2.61901 0.00566 0.00000 0.01498 0.01497 2.63398 R6 2.07858 -0.00006 0.00000 0.00177 0.00177 2.08035 R7 2.61967 0.01577 0.00000 0.02794 0.02793 2.64760 R8 2.08117 0.00048 0.00000 -0.00093 -0.00093 2.08024 R9 2.83466 -0.00799 0.00000 -0.02020 -0.01968 2.81498 R10 4.01443 -0.00469 0.00000 0.08925 0.08945 4.10388 R11 2.08519 0.00062 0.00000 -0.00359 -0.00359 2.08160 R12 2.87791 0.00057 0.00000 -0.00072 -0.00051 2.87741 R13 2.12444 -0.00040 0.00000 0.00205 0.00205 2.12649 R14 2.12420 -0.00030 0.00000 -0.00054 -0.00054 2.12366 R15 2.12902 -0.00042 0.00000 0.00083 0.00083 2.12985 R16 2.11908 -0.00032 0.00000 -0.00001 -0.00001 2.11907 R17 2.66462 0.00097 0.00000 -0.00425 -0.00427 2.66035 R18 2.30739 -0.00046 0.00000 0.00011 0.00011 2.30750 R19 2.81184 0.00098 0.00000 0.00269 0.00259 2.81443 R20 2.66351 0.00076 0.00000 -0.00065 -0.00056 2.66295 R21 2.30771 -0.00155 0.00000 -0.00069 -0.00069 2.30702 R22 2.81329 0.00133 0.00000 -0.00026 -0.00018 2.81310 R23 2.65285 0.01257 0.00000 0.02012 0.01985 2.67270 R24 2.06733 -0.00026 0.00000 -0.00226 -0.00226 2.06508 R25 2.06865 -0.00023 0.00000 -0.00271 -0.00271 2.06593 A1 2.06196 0.00047 0.00000 0.00787 0.00797 2.06993 A2 1.65500 0.00560 0.00000 0.03799 0.03832 1.69332 A3 2.09372 -0.00150 0.00000 0.00010 0.00019 2.09391 A4 1.73211 -0.00509 0.00000 -0.03464 -0.03510 1.69701 A5 2.04471 0.00079 0.00000 -0.00159 -0.00191 2.04279 A6 1.70730 -0.00010 0.00000 -0.01874 -0.01892 1.68838 A7 2.05112 0.00173 0.00000 0.01074 0.01069 2.06181 A8 2.10686 -0.00144 0.00000 -0.00050 -0.00048 2.10638 A9 2.11032 -0.00017 0.00000 -0.00901 -0.00901 2.10130 A10 2.06404 -0.00262 0.00000 0.00204 0.00193 2.06597 A11 2.10813 0.00068 0.00000 -0.00824 -0.00826 2.09987 A12 2.09796 0.00192 0.00000 0.00307 0.00302 2.10098 A13 2.11694 -0.00350 0.00000 -0.01803 -0.01838 2.09857 A14 1.66840 0.00238 0.00000 0.00911 0.00834 1.67675 A15 2.06981 0.00221 0.00000 0.02808 0.02801 2.09782 A16 1.68379 -0.00318 0.00000 -0.05316 -0.05323 1.63056 A17 2.01889 0.00146 0.00000 0.00793 0.00737 2.02627 A18 1.73033 0.00027 0.00000 -0.00007 -0.00023 1.73010 A19 1.96813 0.00084 0.00000 0.01533 0.01569 1.98382 A20 1.89620 0.00013 0.00000 -0.00430 -0.00429 1.89190 A21 1.91956 -0.00156 0.00000 -0.00883 -0.00913 1.91044 A22 1.92710 -0.00153 0.00000 -0.02217 -0.02235 1.90475 A23 1.90653 0.00114 0.00000 0.00881 0.00884 1.91537 A24 1.84214 0.00096 0.00000 0.01061 0.01071 1.85285 A25 1.96688 0.00343 0.00000 0.00809 0.00759 1.97447 A26 1.86932 -0.00107 0.00000 -0.00151 -0.00141 1.86791 A27 1.93796 -0.00182 0.00000 -0.00406 -0.00389 1.93407 A28 1.91141 -0.00128 0.00000 -0.01158 -0.01148 1.89994 A29 1.91909 -0.00048 0.00000 0.00487 0.00507 1.92416 A30 1.85502 0.00106 0.00000 0.00350 0.00344 1.85845 A31 2.02803 -0.00022 0.00000 -0.00071 -0.00062 2.02741 A32 1.90143 0.00012 0.00000 0.00382 0.00355 1.90499 A33 2.35354 0.00011 0.00000 -0.00286 -0.00277 2.35077 A34 2.03220 -0.00111 0.00000 -0.00694 -0.00696 2.02523 A35 1.89818 0.00098 0.00000 0.00496 0.00500 1.90318 A36 2.35280 0.00013 0.00000 0.00198 0.00196 2.35476 A37 1.88497 0.00210 0.00000 0.00043 0.00036 1.88533 A38 1.70692 0.00096 0.00000 0.01666 0.01650 1.72342 A39 1.89862 -0.00010 0.00000 -0.01596 -0.01618 1.88245 A40 1.58471 -0.00034 0.00000 -0.01402 -0.01382 1.57089 A41 1.86739 -0.00080 0.00000 -0.00347 -0.00321 1.86418 A42 2.09935 0.00059 0.00000 0.01126 0.01130 2.11065 A43 2.19204 0.00004 0.00000 0.00126 0.00079 2.19283 A44 1.75298 0.00329 0.00000 0.01461 0.01496 1.76794 A45 1.85509 -0.00082 0.00000 0.01498 0.01485 1.86994 A46 1.57663 -0.00092 0.00000 -0.02856 -0.02873 1.54790 A47 1.87209 -0.00238 0.00000 -0.00517 -0.00541 1.86668 A48 2.10310 0.00039 0.00000 -0.01062 -0.01051 2.09259 A49 2.18880 0.00142 0.00000 0.01672 0.01685 2.20566 D1 0.63296 -0.00100 0.00000 -0.02614 -0.02612 0.60683 D2 -2.69155 -0.00031 0.00000 -0.01961 -0.01959 -2.71113 D3 -1.16779 0.00158 0.00000 -0.00947 -0.00937 -1.17716 D4 1.79089 0.00227 0.00000 -0.00293 -0.00283 1.78806 D5 -2.94636 -0.00139 0.00000 -0.01057 -0.01058 -2.95694 D6 0.01232 -0.00070 0.00000 -0.00404 -0.00404 0.00828 D7 -0.73694 -0.00110 0.00000 0.03038 0.03053 -0.70641 D8 1.36618 -0.00132 0.00000 0.01989 0.01991 1.38609 D9 -2.89874 -0.00163 0.00000 0.02106 0.02116 -2.87757 D10 1.01857 0.00263 0.00000 0.05682 0.05687 1.07544 D11 3.12170 0.00240 0.00000 0.04633 0.04625 -3.11524 D12 -1.14322 0.00209 0.00000 0.04750 0.04750 -1.09572 D13 2.83009 -0.00015 0.00000 0.01490 0.01500 2.84509 D14 -1.34997 -0.00037 0.00000 0.00441 0.00438 -1.34559 D15 0.66829 -0.00068 0.00000 0.00559 0.00563 0.67393 D16 -0.98228 0.00142 0.00000 -0.00060 -0.00058 -0.98286 D17 0.95482 0.00092 0.00000 -0.00187 -0.00188 0.95294 D18 -3.08936 0.00078 0.00000 -0.01129 -0.01123 -3.10059 D19 -3.06894 0.00058 0.00000 -0.01108 -0.01036 -3.07930 D20 -1.13184 0.00008 0.00000 -0.01235 -0.01166 -1.14350 D21 1.10716 -0.00006 0.00000 -0.02177 -0.02101 1.08615 D22 1.13243 0.00105 0.00000 0.00413 0.00400 1.13643 D23 3.06953 0.00054 0.00000 0.00286 0.00270 3.07223 D24 -0.97465 0.00041 0.00000 -0.00656 -0.00665 -0.98130 D25 0.04288 0.00012 0.00000 0.00356 0.00356 0.04644 D26 3.01188 0.00016 0.00000 -0.01655 -0.01650 2.99538 D27 -2.91542 -0.00043 0.00000 -0.00393 -0.00389 -2.91931 D28 0.05358 -0.00039 0.00000 -0.02404 -0.02395 0.02963 D29 -0.59701 0.00119 0.00000 0.02099 0.02097 -0.57603 D30 1.16708 -0.00185 0.00000 -0.04043 -0.04042 1.12666 D31 2.97525 0.00037 0.00000 -0.02865 -0.02877 2.94648 D32 2.71614 0.00127 0.00000 0.04213 0.04221 2.75834 D33 -1.80296 -0.00177 0.00000 -0.01928 -0.01919 -1.82215 D34 0.00521 0.00045 0.00000 -0.00750 -0.00754 -0.00233 D35 0.43824 -0.00108 0.00000 -0.01253 -0.01239 0.42585 D36 -1.70396 0.00021 0.00000 0.00853 0.00875 -1.69521 D37 2.57093 -0.00016 0.00000 0.00305 0.00329 2.57422 D38 -1.31735 -0.00108 0.00000 0.01474 0.01424 -1.30311 D39 2.82363 0.00021 0.00000 0.03580 0.03538 2.85901 D40 0.81534 -0.00016 0.00000 0.03032 0.02992 0.84526 D41 -3.12221 -0.00006 0.00000 0.04069 0.04055 -3.08166 D42 1.01877 0.00123 0.00000 0.06175 0.06169 1.08046 D43 -0.98952 0.00086 0.00000 0.05626 0.05623 -0.93329 D44 0.86065 0.00160 0.00000 0.03648 0.03651 0.89715 D45 -1.08722 0.00317 0.00000 0.03175 0.03160 -1.05562 D46 2.97495 0.00219 0.00000 0.02108 0.02104 2.99599 D47 2.99754 -0.00212 0.00000 0.00981 0.00992 3.00746 D48 1.04967 -0.00055 0.00000 0.00508 0.00501 1.05468 D49 -1.17134 -0.00153 0.00000 -0.00559 -0.00555 -1.17688 D50 -1.23697 -0.00132 0.00000 0.00525 0.00547 -1.23150 D51 3.09835 0.00025 0.00000 0.00051 0.00056 3.09891 D52 0.87734 -0.00073 0.00000 -0.01015 -0.01000 0.86734 D53 0.20469 -0.00043 0.00000 -0.01689 -0.01696 0.18773 D54 -1.87411 -0.00041 0.00000 -0.01233 -0.01223 -1.88634 D55 2.37689 -0.00067 0.00000 -0.01263 -0.01260 2.36429 D56 2.32952 -0.00078 0.00000 -0.02778 -0.02790 2.30163 D57 0.25072 -0.00076 0.00000 -0.02322 -0.02317 0.22755 D58 -1.78147 -0.00102 0.00000 -0.02353 -0.02353 -1.80501 D59 -1.93531 0.00018 0.00000 -0.02240 -0.02262 -1.95793 D60 2.26908 0.00019 0.00000 -0.01784 -0.01790 2.25118 D61 0.23688 -0.00007 0.00000 -0.01814 -0.01826 0.21862 D62 -3.11450 0.00010 0.00000 -0.03280 -0.03291 3.13577 D63 0.00977 0.00022 0.00000 -0.02089 -0.02096 -0.01119 D64 1.93316 0.00017 0.00000 0.01080 0.01057 1.94372 D65 -0.02926 0.00013 0.00000 0.02255 0.02258 -0.00668 D66 -2.68283 0.00046 0.00000 0.00652 0.00659 -2.67624 D67 -1.23036 0.00032 0.00000 0.02593 0.02571 -1.20465 D68 3.09041 0.00028 0.00000 0.03768 0.03772 3.12814 D69 0.43684 0.00061 0.00000 0.02164 0.02173 0.45857 D70 -3.13032 -0.00021 0.00000 0.01648 0.01649 -3.11383 D71 0.01239 -0.00036 0.00000 0.01182 0.01183 0.02422 D72 -1.96561 0.00084 0.00000 -0.01815 -0.01809 -1.98370 D73 -0.03093 0.00051 0.00000 0.00248 0.00249 -0.02844 D74 2.63113 -0.00020 0.00000 0.00949 0.00954 2.64067 D75 1.17741 0.00064 0.00000 -0.02403 -0.02401 1.15340 D76 3.11208 0.00032 0.00000 -0.00340 -0.00342 3.10866 D77 -0.50905 -0.00039 0.00000 0.00361 0.00362 -0.50542 D78 0.07167 0.00132 0.00000 -0.00533 -0.00487 0.06681 D79 -1.79174 -0.00108 0.00000 -0.02583 -0.02564 -1.81739 D80 1.85936 0.00012 0.00000 -0.02322 -0.02305 1.83632 D81 1.89909 0.00202 0.00000 0.00555 0.00586 1.90495 D82 0.03568 -0.00038 0.00000 -0.01494 -0.01491 0.02076 D83 -2.59641 0.00082 0.00000 -0.01234 -0.01231 -2.60872 D84 -1.76371 0.00184 0.00000 0.02615 0.02651 -1.73720 D85 2.65606 -0.00056 0.00000 0.00566 0.00573 2.66179 D86 0.02398 0.00064 0.00000 0.00827 0.00833 0.03231 Item Value Threshold Converged? Maximum Force 0.015772 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.158481 0.001800 NO RMS Displacement 0.035050 0.001200 NO Predicted change in Energy=-1.578467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988374 1.272377 0.173204 2 6 0 0.881879 0.582708 1.378988 3 6 0 -0.350569 0.021059 1.708253 4 6 0 -1.399649 0.130260 0.786054 5 6 0 -1.509875 1.333010 -0.085852 6 6 0 -0.185123 2.049884 -0.308597 7 6 0 1.850049 -1.270337 -0.604302 8 6 0 -0.096082 -2.293659 -0.003857 9 8 0 1.308551 -2.390137 0.055031 10 8 0 3.068767 -1.201363 -0.635808 11 8 0 -0.718222 -3.183111 0.554916 12 6 0 0.739354 -0.424408 -1.122836 13 6 0 -0.467393 -1.069688 -0.765464 14 1 0 1.979528 1.576930 -0.201441 15 1 0 1.779030 0.343007 1.970250 16 1 0 -0.442463 -0.645355 2.579599 17 1 0 -2.323617 -0.452802 0.926394 18 1 0 -2.241112 2.047129 0.384901 19 1 0 -1.953276 1.038563 -1.075604 20 1 0 -0.195416 3.020603 0.264006 21 1 0 -0.067171 2.319967 -1.390540 22 1 0 0.883314 0.219633 -1.993859 23 1 0 -1.408674 -1.037920 -1.320589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393162 0.000000 3 C 2.390594 1.393841 0.000000 4 C 2.717106 2.400343 1.401051 0.000000 5 C 2.512376 2.903308 2.506794 1.489623 0.000000 6 C 1.487866 2.477710 2.865517 2.521564 1.522659 7 C 2.795066 2.881764 3.443593 3.802012 4.281973 8 C 3.731488 3.337986 2.890329 2.863324 3.893361 9 O 3.678381 3.282182 3.361501 3.771093 4.671745 10 O 3.331955 3.467678 4.322129 4.874593 5.262078 11 O 4.786391 4.173824 3.425209 3.390603 4.629540 12 C 2.149607 2.700689 3.066176 2.920077 3.036920 13 C 2.913009 3.024833 2.706039 2.171677 2.705845 14 H 1.102496 2.165887 3.390725 3.806157 3.499828 15 H 2.172151 1.100876 2.169674 3.398762 4.003069 16 H 3.393483 2.168752 1.100817 2.175911 3.486822 17 H 3.809570 3.398871 2.174572 1.101533 2.208154 18 H 3.327857 3.589681 3.070890 2.131518 1.125292 19 H 3.204294 3.777689 3.369546 2.144128 1.123794 20 H 2.113268 2.889132 3.332744 3.174397 2.167527 21 H 2.157989 3.404270 3.868825 3.362718 2.181212 22 H 2.411528 3.392332 3.907369 3.598308 3.256908 23 H 3.648935 3.893685 3.378595 2.408873 2.675094 6 7 8 9 10 6 C 0.000000 7 C 3.905539 0.000000 8 C 4.355130 2.279287 0.000000 9 O 4.698625 1.407797 1.409174 0.000000 10 O 4.611451 1.221075 3.407161 2.233563 0.000000 11 O 5.330486 3.405658 1.220824 2.233048 4.436940 12 C 2.764012 1.489335 2.333273 2.361238 2.503402 13 C 3.165459 2.331688 1.488631 2.360249 3.540985 14 H 2.218307 2.878540 4.396436 4.031577 3.015631 15 H 3.458970 3.039119 3.790138 3.370384 3.292422 16 H 3.958815 3.972838 3.084012 3.533236 4.793404 17 H 3.515934 4.520054 3.035792 4.207754 5.663800 18 H 2.169801 5.359263 4.857440 5.691946 6.307881 19 H 2.176565 4.474196 3.962513 4.865577 5.516485 20 H 1.127065 4.832189 5.321935 5.619760 5.411983 21 H 1.121364 4.145381 4.817599 5.115405 4.775301 22 H 2.707671 2.255095 3.352008 3.345097 2.939343 23 H 3.472137 3.344602 2.243559 3.332286 4.532452 11 12 13 14 15 11 O 0.000000 12 C 3.542572 0.000000 13 C 2.504571 1.414332 0.000000 14 H 5.523397 2.528311 3.648305 0.000000 15 H 4.546750 3.352169 3.811332 2.505795 0.000000 16 H 3.258156 3.892754 3.371962 4.305668 2.506630 17 H 3.189024 3.685368 2.586214 4.889671 4.307512 18 H 5.450092 4.155110 3.766160 4.287037 4.645310 19 H 4.691107 3.064763 2.597837 4.064597 4.867354 20 H 6.232497 3.829521 4.226613 2.651644 3.738881 21 H 5.873034 2.872933 3.469965 2.480935 4.314133 22 H 4.543109 1.092792 2.235109 2.501340 4.065918 23 H 2.931908 2.242660 1.093245 4.423782 4.785190 16 17 18 19 20 16 H 0.000000 17 H 2.511754 0.000000 18 H 3.911689 2.559233 0.000000 19 H 4.298680 2.523750 1.798091 0.000000 20 H 4.343070 4.127050 2.268731 2.968689 0.000000 21 H 4.969505 4.260044 2.820044 2.301863 1.801350 22 H 4.839670 4.389129 4.331314 3.091939 3.755934 23 H 4.037219 2.495680 3.622041 2.160646 4.522671 21 22 23 21 H 0.000000 22 H 2.383027 0.000000 23 H 3.616618 2.699619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257410 1.344607 0.344960 2 6 0 -0.803485 0.628985 1.450735 3 6 0 -0.875908 -0.762320 1.408095 4 6 0 -1.347260 -1.368842 0.236387 5 6 0 -2.386510 -0.695144 -0.591301 6 6 0 -2.422204 0.816931 -0.415671 7 6 0 1.466233 1.141881 -0.249232 8 6 0 1.466010 -1.137400 -0.243794 9 8 0 2.164817 0.004082 0.197182 10 8 0 1.944101 2.222422 0.059145 11 8 0 1.933022 -2.214387 0.091482 12 6 0 0.271495 0.708188 -1.025525 13 6 0 0.282375 -0.706057 -1.036872 14 1 0 -1.057328 2.426118 0.268810 15 1 0 -0.250941 1.133500 2.258254 16 1 0 -0.404432 -1.367687 2.197424 17 1 0 -1.246767 -2.456849 0.096685 18 1 0 -3.390854 -1.122145 -0.316995 19 1 0 -2.224426 -0.947796 -1.674264 20 1 0 -3.348021 1.094593 0.164022 21 1 0 -2.508271 1.321551 -1.413372 22 1 0 -0.157117 1.347912 -1.800922 23 1 0 -0.107389 -1.351105 -1.828819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600273 0.8595945 0.6516955 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 468.7763998792 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001242 0.006836 0.006392 Ang= 1.08 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) = -0.506820623172E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669080 -0.000751633 -0.003366946 2 6 0.000867011 -0.001582001 0.002748878 3 6 -0.006371964 -0.002426089 -0.004208971 4 6 0.007948227 -0.000503447 0.002568327 5 6 -0.001284893 0.000844109 -0.001688944 6 6 -0.001407497 0.000985665 -0.000556097 7 6 0.000731251 0.000320662 -0.000931868 8 6 0.000056704 -0.000205067 0.000423086 9 8 -0.000020853 0.000331947 0.000943830 10 8 -0.000445597 0.000091548 -0.000183253 11 8 -0.000020158 -0.000054767 -0.000922779 12 6 -0.003997365 -0.000617013 0.002647253 13 6 0.001105690 0.001619929 0.001049794 14 1 -0.000209403 0.000810163 0.000106621 15 1 -0.000158858 0.000530918 0.000541863 16 1 -0.000391544 0.000481550 0.000197112 17 1 0.000466216 -0.000623533 0.000169515 18 1 0.000365483 -0.000099624 0.000796379 19 1 -0.000505489 0.000849313 -0.000037474 20 1 0.000056097 0.000285849 -0.000468909 21 1 0.000014066 -0.001139003 -0.000236527 22 1 0.000141525 0.000318214 0.000386375 23 1 0.000392270 0.000532311 0.000022738 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948227 RMS 0.001749445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873988 RMS 0.000769185 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 --- -0.08344 -0.00841 0.00156 0.00671 0.00765 Eigenvalues --- 0.01017 0.01145 0.01303 0.01411 0.01736 Eigenvalues --- 0.01988 0.02499 0.02542 0.02714 0.03098 Eigenvalues --- 0.03210 0.03340 0.03583 0.03607 0.03679 Eigenvalues --- 0.03729 0.03898 0.04054 0.04108 0.04291 Eigenvalues --- 0.05594 0.05737 0.06513 0.06640 0.06929 Eigenvalues --- 0.07736 0.09332 0.09847 0.09922 0.10043 Eigenvalues --- 0.11238 0.13242 0.15086 0.15343 0.17113 Eigenvalues --- 0.24970 0.25993 0.26312 0.26972 0.30108 Eigenvalues --- 0.30933 0.32034 0.32575 0.32832 0.33130 Eigenvalues --- 0.33242 0.34005 0.34183 0.34921 0.35411 Eigenvalues --- 0.36985 0.37255 0.38407 0.42291 0.49829 Eigenvalues --- 0.69646 1.20803 1.21666 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D85 1 0.57829 0.55380 -0.18295 -0.14231 0.13404 R7 D2 D69 R1 D32 1 -0.12608 -0.12304 -0.12079 -0.11774 0.11688 RFO step: Lambda0=2.335400961D-05 Lambda=-9.17809770D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07533858 RMS(Int)= 0.00320889 Iteration 2 RMS(Cart)= 0.00421617 RMS(Int)= 0.00057769 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00057766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00310 0.00000 0.02779 0.02736 2.66005 R2 2.81166 0.00131 0.00000 0.01779 0.01741 2.82907 R3 4.06217 -0.00199 0.00000 -0.04059 -0.04078 4.02139 R4 2.08342 0.00000 0.00000 -0.00095 -0.00095 2.08247 R5 2.63398 0.00151 0.00000 0.01536 0.01508 2.64906 R6 2.08035 0.00005 0.00000 -0.00229 -0.00229 2.07807 R7 2.64760 -0.00587 0.00000 -0.07087 -0.07072 2.57689 R8 2.08024 -0.00010 0.00000 0.00124 0.00124 2.08148 R9 2.81498 0.00163 0.00000 0.01418 0.01477 2.82975 R10 4.10388 -0.00223 0.00000 -0.00378 -0.00356 4.10031 R11 2.08160 -0.00004 0.00000 0.00133 0.00133 2.08293 R12 2.87741 -0.00075 0.00000 -0.00134 -0.00110 2.87631 R13 2.12649 0.00003 0.00000 0.00195 0.00195 2.12844 R14 2.12366 0.00001 0.00000 -0.00457 -0.00457 2.11909 R15 2.12985 0.00001 0.00000 -0.00190 -0.00190 2.12794 R16 2.11907 -0.00004 0.00000 0.00001 0.00001 2.11909 R17 2.66035 0.00003 0.00000 0.00193 0.00204 2.66239 R18 2.30750 -0.00043 0.00000 -0.00217 -0.00217 2.30532 R19 2.81443 -0.00024 0.00000 0.00336 0.00336 2.81779 R20 2.66295 -0.00014 0.00000 0.00573 0.00580 2.66876 R21 2.30702 -0.00037 0.00000 -0.00174 -0.00174 2.30528 R22 2.81310 0.00004 0.00000 0.00329 0.00323 2.81633 R23 2.67270 -0.00272 0.00000 -0.03647 -0.03656 2.63614 R24 2.06508 -0.00010 0.00000 0.00202 0.00202 2.06710 R25 2.06593 -0.00033 0.00000 -0.00120 -0.00120 2.06474 A1 2.06993 -0.00013 0.00000 0.01193 0.01148 2.08142 A2 1.69332 -0.00061 0.00000 0.03398 0.03440 1.72772 A3 2.09391 0.00065 0.00000 0.01344 0.01240 2.10631 A4 1.69701 -0.00024 0.00000 -0.07924 -0.08004 1.61697 A5 2.04279 -0.00047 0.00000 -0.02307 -0.02151 2.02129 A6 1.68838 0.00072 0.00000 0.03793 0.03665 1.72503 A7 2.06181 -0.00141 0.00000 -0.00237 -0.00374 2.05807 A8 2.10638 0.00088 0.00000 0.00723 0.00786 2.11424 A9 2.10130 0.00051 0.00000 -0.00269 -0.00203 2.09928 A10 2.06597 0.00079 0.00000 0.00381 0.00291 2.06888 A11 2.09987 -0.00017 0.00000 -0.00844 -0.00818 2.09169 A12 2.10098 -0.00053 0.00000 0.00979 0.01004 2.11101 A13 2.09857 0.00155 0.00000 0.02066 0.02009 2.11865 A14 1.67675 0.00030 0.00000 0.02587 0.02649 1.70324 A15 2.09782 -0.00112 0.00000 0.00632 0.00654 2.10436 A16 1.63056 -0.00011 0.00000 -0.02254 -0.02323 1.60733 A17 2.02627 -0.00045 0.00000 -0.01471 -0.01507 2.01120 A18 1.73010 -0.00009 0.00000 -0.03774 -0.03818 1.69192 A19 1.98382 -0.00042 0.00000 -0.00251 -0.00494 1.97888 A20 1.89190 -0.00011 0.00000 -0.01880 -0.01843 1.87347 A21 1.91044 0.00048 0.00000 0.01090 0.01175 1.92219 A22 1.90475 0.00029 0.00000 -0.01098 -0.01043 1.89432 A23 1.91537 -0.00014 0.00000 0.01049 0.01105 1.92642 A24 1.85285 -0.00007 0.00000 0.01139 0.01117 1.86402 A25 1.97447 -0.00024 0.00000 0.00866 0.00533 1.97980 A26 1.86791 0.00001 0.00000 -0.00309 -0.00202 1.86589 A27 1.93407 0.00005 0.00000 -0.00853 -0.00761 1.92646 A28 1.89994 0.00017 0.00000 0.00337 0.00418 1.90412 A29 1.92416 -0.00007 0.00000 -0.00837 -0.00722 1.91694 A30 1.85845 0.00012 0.00000 0.00849 0.00800 1.86645 A31 2.02741 0.00022 0.00000 0.00885 0.00882 2.03624 A32 1.90499 0.00002 0.00000 -0.00825 -0.00837 1.89661 A33 2.35077 -0.00024 0.00000 -0.00049 -0.00052 2.35025 A34 2.02523 0.00029 0.00000 0.00773 0.00773 2.03296 A35 1.90318 -0.00002 0.00000 -0.00249 -0.00273 1.90045 A36 2.35476 -0.00027 0.00000 -0.00515 -0.00514 2.34962 A37 1.88533 -0.00062 0.00000 -0.00245 -0.00244 1.88289 A38 1.72342 -0.00022 0.00000 0.02930 0.02877 1.75219 A39 1.88245 0.00064 0.00000 0.01396 0.01352 1.89597 A40 1.57089 -0.00052 0.00000 -0.05745 -0.05715 1.51374 A41 1.86418 0.00034 0.00000 0.01224 0.01224 1.87642 A42 2.11065 -0.00036 0.00000 -0.00619 -0.00582 2.10483 A43 2.19283 0.00006 0.00000 0.00429 0.00366 2.19649 A44 1.76794 -0.00012 0.00000 0.04934 0.04954 1.81749 A45 1.86994 0.00007 0.00000 -0.00165 -0.00205 1.86789 A46 1.54790 0.00011 0.00000 -0.04960 -0.04975 1.49816 A47 1.86668 0.00029 0.00000 0.00180 0.00169 1.86837 A48 2.09259 0.00007 0.00000 0.00153 0.00229 2.09489 A49 2.20566 -0.00042 0.00000 0.00174 0.00098 2.20663 D1 0.60683 0.00011 0.00000 -0.00877 -0.00957 0.59727 D2 -2.71113 0.00004 0.00000 0.00475 0.00414 -2.70699 D3 -1.17716 0.00078 0.00000 0.06075 0.06095 -1.11621 D4 1.78806 0.00071 0.00000 0.07428 0.07466 1.86272 D5 -2.95694 0.00015 0.00000 -0.00829 -0.00838 -2.96532 D6 0.00828 0.00008 0.00000 0.00524 0.00532 0.01361 D7 -0.70641 0.00050 0.00000 0.11442 0.11464 -0.59177 D8 1.38609 0.00057 0.00000 0.12171 0.12169 1.50778 D9 -2.87757 0.00075 0.00000 0.12561 0.12609 -2.75149 D10 1.07544 -0.00038 0.00000 0.11062 0.11026 1.18570 D11 -3.11524 -0.00031 0.00000 0.11792 0.11730 -2.99793 D12 -1.09572 -0.00014 0.00000 0.12181 0.12170 -0.97402 D13 2.84509 0.00020 0.00000 0.10546 0.10581 2.95090 D14 -1.34559 0.00027 0.00000 0.11276 0.11286 -1.23273 D15 0.67393 0.00045 0.00000 0.11665 0.11726 0.79118 D16 -0.98286 -0.00095 0.00000 -0.05067 -0.05160 -1.03446 D17 0.95294 -0.00048 0.00000 -0.02149 -0.02177 0.93117 D18 -3.10059 -0.00047 0.00000 -0.03678 -0.03738 -3.13797 D19 -3.07930 -0.00063 0.00000 -0.05327 -0.05260 -3.13190 D20 -1.14350 -0.00016 0.00000 -0.02409 -0.02277 -1.16627 D21 1.08615 -0.00015 0.00000 -0.03938 -0.03837 1.04778 D22 1.13643 -0.00025 0.00000 -0.02136 -0.02080 1.11563 D23 3.07223 0.00022 0.00000 0.00782 0.00903 3.08126 D24 -0.98130 0.00023 0.00000 -0.00747 -0.00657 -0.98788 D25 0.04644 -0.00047 0.00000 -0.05774 -0.05770 -0.01125 D26 2.99538 -0.00002 0.00000 -0.02661 -0.02652 2.96886 D27 -2.91931 -0.00044 0.00000 -0.07227 -0.07232 -2.99163 D28 0.02963 0.00001 0.00000 -0.04114 -0.04114 -0.01152 D29 -0.57603 -0.00005 0.00000 0.01556 0.01606 -0.55998 D30 1.12666 0.00029 0.00000 0.00853 0.00893 1.13560 D31 2.94648 0.00009 0.00000 -0.01834 -0.01800 2.92848 D32 2.75834 -0.00054 0.00000 -0.01351 -0.01339 2.74495 D33 -1.82215 -0.00020 0.00000 -0.02054 -0.02052 -1.84266 D34 -0.00233 -0.00040 0.00000 -0.04741 -0.04744 -0.04977 D35 0.42585 0.00057 0.00000 0.08784 0.08809 0.51394 D36 -1.69521 0.00056 0.00000 0.11699 0.11723 -1.57798 D37 2.57422 0.00045 0.00000 0.10793 0.10794 2.68216 D38 -1.30311 0.00005 0.00000 0.06798 0.06821 -1.23490 D39 2.85901 0.00004 0.00000 0.09713 0.09736 2.95637 D40 0.84526 -0.00008 0.00000 0.08807 0.08806 0.93332 D41 -3.08166 0.00027 0.00000 0.12445 0.12450 -2.95716 D42 1.08046 0.00026 0.00000 0.15360 0.15364 1.23411 D43 -0.93329 0.00015 0.00000 0.14453 0.14435 -0.78894 D44 0.89715 -0.00077 0.00000 0.03093 0.03126 0.92842 D45 -1.05562 -0.00107 0.00000 0.00915 0.00902 -1.04660 D46 2.99599 -0.00068 0.00000 0.02613 0.02577 3.02176 D47 3.00746 0.00083 0.00000 0.05173 0.05116 3.05862 D48 1.05468 0.00053 0.00000 0.02995 0.02892 1.08360 D49 -1.17688 0.00092 0.00000 0.04694 0.04566 -1.13122 D50 -1.23150 0.00033 0.00000 0.02627 0.02686 -1.20464 D51 3.09891 0.00003 0.00000 0.00448 0.00462 3.10353 D52 0.86734 0.00042 0.00000 0.02147 0.02137 0.88870 D53 0.18773 -0.00014 0.00000 -0.13269 -0.13246 0.05528 D54 -1.88634 -0.00012 0.00000 -0.13650 -0.13613 -2.02247 D55 2.36429 -0.00032 0.00000 -0.14397 -0.14411 2.22018 D56 2.30163 -0.00036 0.00000 -0.16636 -0.16635 2.13527 D57 0.22755 -0.00033 0.00000 -0.17017 -0.17003 0.05752 D58 -1.80501 -0.00054 0.00000 -0.17765 -0.17800 -1.98301 D59 -1.95793 -0.00036 0.00000 -0.15303 -0.15271 -2.11064 D60 2.25118 -0.00034 0.00000 -0.15684 -0.15639 2.09479 D61 0.21862 -0.00054 0.00000 -0.16431 -0.16436 0.05426 D62 3.13577 0.00034 0.00000 -0.01373 -0.01354 3.12224 D63 -0.01119 0.00037 0.00000 0.00355 0.00381 -0.00738 D64 1.94372 0.00051 0.00000 0.04494 0.04511 1.98884 D65 -0.00668 -0.00020 0.00000 0.01499 0.01490 0.00822 D66 -2.67624 -0.00032 0.00000 -0.00636 -0.00619 -2.68243 D67 -1.20465 0.00054 0.00000 0.06679 0.06694 -1.13771 D68 3.12814 -0.00016 0.00000 0.03684 0.03672 -3.11833 D69 0.45857 -0.00028 0.00000 0.01550 0.01563 0.47420 D70 -3.11383 -0.00052 0.00000 -0.03963 -0.03993 3.12942 D71 0.02422 -0.00041 0.00000 -0.02024 -0.02027 0.00395 D72 -1.98370 0.00015 0.00000 0.01061 0.01024 -1.97346 D73 -0.02844 0.00027 0.00000 0.02962 0.02965 0.00121 D74 2.64067 0.00006 0.00000 0.03943 0.03912 2.67979 D75 1.15340 0.00029 0.00000 0.03525 0.03501 1.18841 D76 3.10866 0.00042 0.00000 0.05426 0.05443 -3.12010 D77 -0.50542 0.00021 0.00000 0.06407 0.06390 -0.44152 D78 0.06681 -0.00018 0.00000 -0.01425 -0.01402 0.05278 D79 -1.81739 -0.00020 0.00000 -0.06997 -0.06998 -1.88737 D80 1.83632 -0.00017 0.00000 -0.08054 -0.08072 1.75559 D81 1.90495 -0.00003 0.00000 0.02941 0.02961 1.93457 D82 0.02076 -0.00005 0.00000 -0.02631 -0.02635 -0.00558 D83 -2.60872 -0.00001 0.00000 -0.03687 -0.03709 -2.64581 D84 -1.73720 -0.00004 0.00000 0.04857 0.04902 -1.68819 D85 2.66179 -0.00006 0.00000 -0.00715 -0.00694 2.65485 D86 0.03231 -0.00003 0.00000 -0.01772 -0.01769 0.01462 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.419652 0.001800 NO RMS Displacement 0.075656 0.001200 NO Predicted change in Energy=-4.583505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000760 1.270359 0.201416 2 6 0 0.863911 0.619013 1.441766 3 6 0 -0.373182 0.031958 1.741878 4 6 0 -1.380570 0.132159 0.828306 5 6 0 -1.508596 1.328225 -0.063522 6 6 0 -0.175501 1.990984 -0.380267 7 6 0 1.855792 -1.275389 -0.626146 8 6 0 -0.094021 -2.323782 -0.078100 9 8 0 1.313340 -2.429774 -0.027748 10 8 0 3.072577 -1.191174 -0.649758 11 8 0 -0.726786 -3.255527 0.390542 12 6 0 0.735810 -0.404271 -1.084629 13 6 0 -0.457718 -1.041974 -0.745784 14 1 0 1.989988 1.601648 -0.153640 15 1 0 1.734987 0.437806 2.088029 16 1 0 -0.470195 -0.622250 2.622695 17 1 0 -2.293338 -0.477099 0.931208 18 1 0 -2.162407 2.075266 0.468515 19 1 0 -2.040302 1.048538 -1.010384 20 1 0 -0.169070 3.030753 0.051992 21 1 0 -0.058025 2.097896 -1.490331 22 1 0 0.876480 0.291727 -1.916693 23 1 0 -1.413731 -0.948746 -1.266502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407639 0.000000 3 C 2.407151 1.401820 0.000000 4 C 2.712788 2.377194 1.363630 0.000000 5 C 2.523966 2.897872 2.495785 1.497438 0.000000 6 C 1.497078 2.506489 2.894885 2.523504 1.522077 7 C 2.810120 2.974701 3.505000 3.817153 4.291207 8 C 3.767562 3.447850 2.989944 2.916921 3.916426 9 O 3.720377 3.414170 3.469302 3.814902 4.699698 10 O 3.328073 3.539697 4.369122 4.875079 5.261006 11 O 4.848075 4.318269 3.571933 3.477856 4.672064 12 C 2.128026 2.728771 3.067458 2.902781 3.013562 13 C 2.893308 3.048107 2.710893 2.169793 2.680982 14 H 1.101993 2.186079 3.411962 3.805821 3.510409 15 H 2.188960 1.099666 2.174606 3.374466 3.992850 16 H 3.407091 2.171443 1.101471 2.148894 3.478274 17 H 3.799643 3.380880 2.145536 1.102239 2.205563 18 H 3.274880 3.496640 2.999648 2.125178 1.126322 19 H 3.281116 3.825178 3.374563 2.157725 1.121376 20 H 2.118919 2.969009 3.448210 3.236084 2.169395 21 H 2.160521 3.410903 3.848974 3.315015 2.175393 22 H 2.336568 3.374392 3.874826 3.557351 3.193298 23 H 3.592907 3.870431 3.330898 2.357472 2.576967 6 7 8 9 10 6 C 0.000000 7 C 3.854323 0.000000 8 C 4.326101 2.280626 0.000000 9 O 4.678036 1.408878 1.412245 0.000000 10 O 4.555081 1.219924 3.411295 2.239630 0.000000 11 O 5.331411 3.409444 1.219904 2.240301 4.447352 12 C 2.657792 1.491112 2.320827 2.356523 2.503759 13 C 3.067912 2.328331 1.490339 2.361824 3.534751 14 H 2.211851 2.918666 4.444975 4.089751 3.036114 15 H 3.486375 3.211912 3.957746 3.588497 3.455170 16 H 3.991693 4.048676 3.214189 3.670557 4.856322 17 H 3.506656 4.503099 3.044000 4.211967 5.639362 18 H 2.162251 5.345194 4.891690 5.711609 6.270982 19 H 2.182370 4.552783 4.003712 4.930634 5.593558 20 H 1.126059 4.806537 5.356641 5.658733 5.368929 21 H 1.121372 3.973483 4.641867 4.951726 4.617923 22 H 2.520862 2.253978 3.341134 3.341485 2.937169 23 H 3.310686 3.347616 2.246032 3.341388 4.534987 11 12 13 14 15 11 O 0.000000 12 C 3.527743 0.000000 13 C 2.502689 1.394987 0.000000 14 H 5.591882 2.542325 3.651114 0.000000 15 H 4.752105 3.431211 3.876623 2.538628 0.000000 16 H 3.461574 3.904639 3.394551 4.325073 2.504479 17 H 3.235130 3.639318 2.549684 4.883131 4.289836 18 H 5.521271 4.118254 3.754686 4.225372 4.527006 19 H 4.713056 3.134161 2.635304 4.157304 4.921988 20 H 6.320046 3.729625 4.160152 2.597337 3.807133 21 H 5.713498 2.656240 3.251598 2.495468 4.333065 22 H 4.525130 1.093861 2.220331 2.462549 4.098313 23 H 2.922144 2.224872 1.092612 4.396394 4.805189 16 17 18 19 20 16 H 0.000000 17 H 2.491193 0.000000 18 H 3.844563 2.597267 0.000000 19 H 4.296048 2.482212 1.804500 0.000000 20 H 4.477011 4.194111 2.249408 2.925633 0.000000 21 H 4.948340 4.182234 2.875068 2.293671 1.805911 22 H 4.822336 4.330055 4.255004 3.146709 3.531453 23 H 4.015310 2.413730 3.565873 2.108870 4.373102 21 22 23 21 H 0.000000 22 H 2.077819 0.000000 23 H 3.342165 2.684509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281249 1.344405 0.325275 2 6 0 -0.906308 0.637600 1.483417 3 6 0 -0.943947 -0.762997 1.438585 4 6 0 -1.352363 -1.367171 0.286346 5 6 0 -2.370814 -0.731806 -0.608857 6 6 0 -2.358086 0.789236 -0.554188 7 6 0 1.465701 1.154046 -0.235799 8 6 0 1.507632 -1.126193 -0.234021 9 8 0 2.196553 0.029398 0.195433 10 8 0 1.911851 2.247346 0.070565 11 8 0 2.016161 -2.198722 0.047486 12 6 0 0.263004 0.684372 -0.981681 13 6 0 0.284637 -0.710441 -0.977353 14 1 0 -1.113354 2.430969 0.250574 15 1 0 -0.450947 1.152852 2.341571 16 1 0 -0.505813 -1.349742 2.261390 17 1 0 -1.207885 -2.449983 0.139454 18 1 0 -3.383779 -1.093644 -0.274826 19 1 0 -2.231861 -1.085749 -1.663798 20 1 0 -3.339842 1.151172 -0.138056 21 1 0 -2.269083 1.206472 -1.591235 22 1 0 -0.199894 1.315534 -1.745809 23 1 0 -0.143314 -1.368366 -1.737480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516626 0.8480962 0.6463310 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 467.9446526538 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.004701 0.008094 -0.005666 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488502104404E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.006178340 -0.003656223 0.014506271 2 6 0.001610871 0.007362698 -0.013841479 3 6 0.024861730 -0.000065831 0.017927656 4 6 -0.025350966 0.004167264 -0.023063341 5 6 0.000706492 0.000389511 0.005665838 6 6 0.002318294 -0.000095231 0.004270756 7 6 -0.001927921 0.000139695 0.002079055 8 6 0.001180037 0.000683279 0.000463648 9 8 -0.001450154 0.000119551 0.000338265 10 8 0.000195661 -0.001066173 -0.000660991 11 8 0.000906128 -0.000115253 0.000292421 12 6 0.012111992 0.004646158 -0.005003661 13 6 -0.008287370 -0.009542422 -0.000034136 14 1 0.000207694 -0.000977665 0.001443895 15 1 0.000297919 0.000095190 -0.001106802 16 1 0.000590668 -0.000188175 0.000590358 17 1 -0.001564832 0.000129715 0.001299235 18 1 -0.000710086 -0.000592182 -0.000379688 19 1 -0.000283968 0.000735516 -0.000036342 20 1 -0.000345529 0.000290459 -0.000738187 21 1 0.000169522 0.001300239 -0.000008294 22 1 0.001444878 -0.002231202 -0.002629338 23 1 -0.000502725 -0.001528919 -0.001375139 ------------------------------------------------------------------- Cartesian Forces: Max 0.025350966 RMS 0.006700646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026347362 RMS 0.003044734 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 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08291 -0.01435 0.00183 0.00428 0.00672 Eigenvalues --- 0.01021 0.01283 0.01330 0.01488 0.01736 Eigenvalues --- 0.01942 0.02546 0.02566 0.02713 0.03166 Eigenvalues --- 0.03230 0.03334 0.03591 0.03666 0.03694 Eigenvalues --- 0.03767 0.03868 0.04055 0.04222 0.04957 Eigenvalues --- 0.05723 0.06478 0.06629 0.06730 0.06939 Eigenvalues --- 0.07948 0.09682 0.09860 0.09985 0.10113 Eigenvalues --- 0.11243 0.13284 0.15124 0.15390 0.17142 Eigenvalues --- 0.25215 0.26031 0.26389 0.27141 0.30180 Eigenvalues --- 0.30985 0.32158 0.32684 0.33121 0.33184 Eigenvalues --- 0.33329 0.34015 0.34228 0.35396 0.35573 Eigenvalues --- 0.37113 0.37273 0.41558 0.42682 0.49984 Eigenvalues --- 0.69753 1.20806 1.21675 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 R7 1 -0.55934 -0.55721 0.18826 0.14469 0.14174 D85 D69 D2 D32 D74 1 -0.13705 0.13194 0.13066 -0.11685 -0.11498 RFO step: Lambda0=1.047320262D-05 Lambda=-1.47376310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.08121395 RMS(Int)= 0.00329341 Iteration 2 RMS(Cart)= 0.00467214 RMS(Int)= 0.00124887 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00124884 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66005 -0.01500 0.00000 -0.07326 -0.07310 2.58695 R2 2.82907 0.00068 0.00000 0.01030 0.01094 2.84001 R3 4.02139 0.00623 0.00000 0.10958 0.10931 4.13070 R4 2.08247 -0.00057 0.00000 0.00095 0.00095 2.08341 R5 2.64906 -0.00327 0.00000 -0.00110 -0.00063 2.64842 R6 2.07807 -0.00043 0.00000 0.00306 0.00306 2.08113 R7 2.57689 0.02635 0.00000 0.08999 0.09028 2.66717 R8 2.08148 0.00053 0.00000 -0.00354 -0.00354 2.07794 R9 2.82975 -0.00306 0.00000 -0.02268 -0.02340 2.80635 R10 4.10031 0.00427 0.00000 0.07582 0.07576 4.17607 R11 2.08293 0.00135 0.00000 -0.00297 -0.00297 2.07996 R12 2.87631 0.00341 0.00000 0.01452 0.01445 2.89076 R13 2.12844 -0.00016 0.00000 0.00126 0.00126 2.12970 R14 2.11909 -0.00002 0.00000 -0.00114 -0.00114 2.11795 R15 2.12794 -0.00002 0.00000 -0.00082 -0.00082 2.12713 R16 2.11909 0.00015 0.00000 -0.00133 -0.00133 2.11775 R17 2.66239 0.00098 0.00000 0.00074 0.00122 2.66361 R18 2.30532 0.00013 0.00000 -0.00045 -0.00045 2.30487 R19 2.81779 -0.00075 0.00000 -0.01354 -0.01348 2.80432 R20 2.66876 -0.00039 0.00000 -0.01102 -0.01076 2.65800 R21 2.30528 -0.00027 0.00000 -0.00066 -0.00066 2.30462 R22 2.81633 -0.00027 0.00000 -0.00343 -0.00375 2.81258 R23 2.63614 0.01007 0.00000 0.03330 0.03259 2.66873 R24 2.06710 0.00077 0.00000 0.00158 0.00158 2.06868 R25 2.06474 0.00096 0.00000 0.00073 0.00073 2.06547 A1 2.08142 0.00138 0.00000 0.00370 0.00439 2.08580 A2 1.72772 0.00029 0.00000 -0.01017 -0.01123 1.71649 A3 2.10631 -0.00321 0.00000 -0.02054 -0.02043 2.08587 A4 1.61697 0.00237 0.00000 0.01462 0.01316 1.63014 A5 2.02129 0.00123 0.00000 0.00874 0.00801 2.02930 A6 1.72503 -0.00089 0.00000 0.01760 0.01928 1.74431 A7 2.05807 0.00460 0.00000 0.02105 0.02014 2.07821 A8 2.11424 -0.00322 0.00000 -0.00828 -0.00792 2.10632 A9 2.09928 -0.00130 0.00000 -0.00993 -0.00966 2.08961 A10 2.06888 -0.00326 0.00000 -0.01787 -0.01855 2.05033 A11 2.09169 0.00101 0.00000 0.00933 0.00952 2.10121 A12 2.11101 0.00223 0.00000 0.00759 0.00795 2.11896 A13 2.11865 -0.00483 0.00000 -0.01880 -0.01696 2.10169 A14 1.70324 -0.00412 0.00000 -0.07154 -0.07260 1.63064 A15 2.10436 0.00244 0.00000 -0.00789 -0.01249 2.09187 A16 1.60733 0.00562 0.00000 0.10744 0.10641 1.71374 A17 2.01120 0.00207 0.00000 0.03921 0.04131 2.05250 A18 1.69192 -0.00035 0.00000 -0.06845 -0.06948 1.62244 A19 1.97888 -0.00117 0.00000 0.00011 -0.00110 1.97778 A20 1.87347 0.00074 0.00000 -0.01100 -0.01072 1.86275 A21 1.92219 0.00007 0.00000 0.01449 0.01494 1.93713 A22 1.89432 0.00042 0.00000 -0.00225 -0.00131 1.89301 A23 1.92642 0.00056 0.00000 -0.00106 -0.00137 1.92505 A24 1.86402 -0.00058 0.00000 -0.00096 -0.00110 1.86292 A25 1.97980 0.00216 0.00000 0.00176 0.00190 1.98170 A26 1.86589 -0.00107 0.00000 -0.00668 -0.00668 1.85921 A27 1.92646 0.00021 0.00000 0.00963 0.00958 1.93604 A28 1.90412 0.00011 0.00000 -0.00021 0.00053 1.90464 A29 1.91694 -0.00129 0.00000 -0.00463 -0.00544 1.91150 A30 1.86645 -0.00023 0.00000 -0.00012 -0.00009 1.86636 A31 2.03624 -0.00061 0.00000 -0.01224 -0.01266 2.02357 A32 1.89661 -0.00030 0.00000 -0.00304 -0.00406 1.89255 A33 2.35025 0.00091 0.00000 0.01449 0.01411 2.36436 A34 2.03296 -0.00102 0.00000 -0.00852 -0.00803 2.02493 A35 1.90045 -0.00003 0.00000 0.00671 0.00561 1.90606 A36 2.34962 0.00105 0.00000 0.00146 0.00189 2.35151 A37 1.88289 0.00239 0.00000 0.00596 0.00540 1.88829 A38 1.75219 -0.00067 0.00000 -0.03898 -0.03583 1.71636 A39 1.89597 -0.00055 0.00000 0.00741 0.00294 1.89891 A40 1.51374 0.00249 0.00000 0.03299 0.03408 1.54782 A41 1.87642 -0.00095 0.00000 0.00373 0.00308 1.87950 A42 2.10483 0.00092 0.00000 0.02271 0.02301 2.12784 A43 2.19649 -0.00062 0.00000 -0.02863 -0.02782 2.16867 A44 1.81749 0.00116 0.00000 0.13294 0.13411 1.95160 A45 1.86789 -0.00168 0.00000 -0.03297 -0.03724 1.83064 A46 1.49816 0.00068 0.00000 -0.05269 -0.05105 1.44711 A47 1.86837 -0.00110 0.00000 -0.01389 -0.01317 1.85520 A48 2.09489 0.00054 0.00000 0.00120 0.00161 2.09650 A49 2.20663 0.00059 0.00000 -0.00383 -0.00560 2.20103 D1 0.59727 0.00090 0.00000 0.00981 0.00976 0.60702 D2 -2.70699 0.00144 0.00000 0.02869 0.02790 -2.67909 D3 -1.11621 -0.00238 0.00000 -0.00222 -0.00007 -1.11628 D4 1.86272 -0.00184 0.00000 0.01667 0.01808 1.88079 D5 -2.96532 -0.00042 0.00000 -0.00991 -0.00926 -2.97458 D6 0.01361 0.00012 0.00000 0.00897 0.00888 0.02249 D7 -0.59177 -0.00245 0.00000 -0.00702 -0.00747 -0.59924 D8 1.50778 -0.00174 0.00000 -0.01075 -0.01020 1.49758 D9 -2.75149 -0.00250 0.00000 -0.00964 -0.00913 -2.76061 D10 1.18570 -0.00051 0.00000 -0.00968 -0.01203 1.17366 D11 -2.99793 0.00020 0.00000 -0.01340 -0.01477 -3.01270 D12 -0.97402 -0.00056 0.00000 -0.01229 -0.01369 -0.98771 D13 2.95090 -0.00014 0.00000 0.01862 0.01762 2.96852 D14 -1.23273 0.00057 0.00000 0.01489 0.01489 -1.21785 D15 0.79118 -0.00019 0.00000 0.01600 0.01596 0.80715 D16 -1.03446 0.00479 0.00000 -0.09213 -0.09242 -1.12688 D17 0.93117 0.00326 0.00000 -0.10270 -0.10363 0.82753 D18 -3.13797 0.00344 0.00000 -0.11953 -0.11961 3.02561 D19 -3.13190 0.00284 0.00000 -0.09751 -0.09795 3.05333 D20 -1.16627 0.00130 0.00000 -0.10808 -0.10917 -1.27544 D21 1.04778 0.00148 0.00000 -0.12490 -0.12514 0.92263 D22 1.11563 0.00123 0.00000 -0.11159 -0.11172 1.00391 D23 3.08126 -0.00030 0.00000 -0.12216 -0.12293 2.95833 D24 -0.98788 -0.00012 0.00000 -0.13898 -0.13891 -1.12678 D25 -0.01125 0.00046 0.00000 -0.00273 -0.00281 -0.01406 D26 2.96886 0.00058 0.00000 -0.00858 -0.00940 2.95946 D27 -2.99163 0.00012 0.00000 -0.02157 -0.02091 -3.01254 D28 -0.01152 0.00024 0.00000 -0.02742 -0.02750 -0.03902 D29 -0.55998 -0.00090 0.00000 -0.00964 -0.01014 -0.57012 D30 1.13560 0.00218 0.00000 0.06910 0.06713 1.20272 D31 2.92848 -0.00021 0.00000 -0.06013 -0.06081 2.86768 D32 2.74495 -0.00090 0.00000 -0.00385 -0.00359 2.74136 D33 -1.84266 0.00217 0.00000 0.07488 0.07367 -1.76899 D34 -0.04977 -0.00021 0.00000 -0.05435 -0.05426 -0.10403 D35 0.51394 -0.00082 0.00000 0.01077 0.01085 0.52479 D36 -1.57798 -0.00113 0.00000 0.02097 0.02033 -1.55765 D37 2.68216 -0.00089 0.00000 0.02065 0.01989 2.70204 D38 -1.23490 0.00123 0.00000 0.03068 0.03370 -1.20120 D39 2.95637 0.00092 0.00000 0.04087 0.04317 2.99954 D40 0.93332 0.00116 0.00000 0.04056 0.04273 0.97605 D41 -2.95716 -0.00131 0.00000 0.05063 0.05066 -2.90650 D42 1.23411 -0.00163 0.00000 0.06083 0.06014 1.29425 D43 -0.78894 -0.00138 0.00000 0.06051 0.05970 -0.72924 D44 0.92842 0.00075 0.00000 -0.11085 -0.10862 0.81980 D45 -1.04660 0.00216 0.00000 -0.14051 -0.13693 -1.18353 D46 3.02176 0.00155 0.00000 -0.11460 -0.11341 2.90835 D47 3.05862 -0.00367 0.00000 -0.11967 -0.11993 2.93869 D48 1.08360 -0.00226 0.00000 -0.14933 -0.14823 0.93537 D49 -1.13122 -0.00287 0.00000 -0.12342 -0.12472 -1.25594 D50 -1.20464 -0.00075 0.00000 -0.07037 -0.07281 -1.27745 D51 3.10353 0.00066 0.00000 -0.10003 -0.10111 3.00242 D52 0.88870 0.00005 0.00000 -0.07412 -0.07760 0.81111 D53 0.05528 -0.00116 0.00000 -0.01463 -0.01447 0.04081 D54 -2.02247 -0.00125 0.00000 -0.00718 -0.00760 -2.03007 D55 2.22018 -0.00030 0.00000 -0.00427 -0.00470 2.21548 D56 2.13527 -0.00067 0.00000 -0.02991 -0.02946 2.10581 D57 0.05752 -0.00076 0.00000 -0.02246 -0.02259 0.03493 D58 -1.98301 0.00019 0.00000 -0.01955 -0.01969 -2.00270 D59 -2.11064 -0.00081 0.00000 -0.03298 -0.03232 -2.14296 D60 2.09479 -0.00091 0.00000 -0.02553 -0.02545 2.06934 D61 0.05426 0.00004 0.00000 -0.02262 -0.02255 0.03171 D62 3.12224 0.00023 0.00000 -0.12419 -0.12468 2.99756 D63 -0.00738 0.00008 0.00000 -0.06909 -0.07001 -0.07739 D64 1.98884 -0.00166 0.00000 0.04753 0.04442 2.03326 D65 0.00822 -0.00046 0.00000 0.05463 0.05512 0.06334 D66 -2.68243 0.00107 0.00000 0.06783 0.06730 -2.61513 D67 -1.13771 -0.00184 0.00000 0.11707 0.11487 -1.02284 D68 -3.11833 -0.00063 0.00000 0.12417 0.12557 -2.99276 D69 0.47420 0.00089 0.00000 0.13736 0.13775 0.61195 D70 3.12942 0.00039 0.00000 0.03999 0.04108 -3.11268 D71 0.00395 0.00028 0.00000 0.05799 0.05887 0.06283 D72 -1.97346 0.00125 0.00000 -0.03981 -0.03755 -2.01101 D73 0.00121 -0.00057 0.00000 -0.02376 -0.02404 -0.02283 D74 2.67979 -0.00040 0.00000 -0.05640 -0.05712 2.62267 D75 1.18841 0.00115 0.00000 -0.01705 -0.01493 1.17349 D76 -3.12010 -0.00067 0.00000 -0.00101 -0.00141 -3.12152 D77 -0.44152 -0.00050 0.00000 -0.03365 -0.03449 -0.47602 D78 0.05278 0.00211 0.00000 0.15158 0.14908 0.20187 D79 -1.88737 0.00204 0.00000 0.02132 0.01962 -1.86775 D80 1.75559 0.00192 0.00000 0.05523 0.05300 1.80860 D81 1.93457 0.00068 0.00000 0.11197 0.11085 2.04542 D82 -0.00558 0.00061 0.00000 -0.01828 -0.01861 -0.02420 D83 -2.64581 0.00049 0.00000 0.01562 0.01477 -2.63104 D84 -1.68819 -0.00045 0.00000 0.11556 0.11538 -1.57281 D85 2.65485 -0.00052 0.00000 -0.01470 -0.01409 2.64076 D86 0.01462 -0.00064 0.00000 0.01921 0.01930 0.03392 Item Value Threshold Converged? Maximum Force 0.026347 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.327912 0.001800 NO RMS Displacement 0.079911 0.001200 NO Predicted change in Energy=-7.489458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000391 1.252525 0.228184 2 6 0 0.831910 0.609463 1.424900 3 6 0 -0.416674 0.049203 1.727077 4 6 0 -1.445658 0.198717 0.772668 5 6 0 -1.512783 1.415335 -0.076292 6 6 0 -0.141889 2.031602 -0.360755 7 6 0 1.864125 -1.264630 -0.687854 8 6 0 -0.002153 -2.407471 -0.044470 9 8 0 1.401652 -2.464730 -0.111111 10 8 0 3.071905 -1.095444 -0.671331 11 8 0 -0.553263 -3.369036 0.464432 12 6 0 0.688335 -0.457221 -1.097495 13 6 0 -0.471782 -1.148123 -0.683754 14 1 0 2.012173 1.556013 -0.087548 15 1 0 1.692699 0.411988 2.082832 16 1 0 -0.532794 -0.615081 2.595614 17 1 0 -2.347508 -0.429039 0.836363 18 1 0 -2.133327 2.169483 0.486100 19 1 0 -2.051580 1.205655 -1.036429 20 1 0 -0.097585 3.059441 0.095994 21 1 0 -0.011071 2.159782 -1.466354 22 1 0 0.725919 0.228845 -1.949707 23 1 0 -1.450839 -1.110928 -1.168220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368957 0.000000 3 C 2.388040 1.401486 0.000000 4 C 2.718480 2.404462 1.411404 0.000000 5 C 2.536780 2.898377 2.513943 1.485058 0.000000 6 C 1.502868 2.481799 2.892137 2.518716 1.529724 7 C 2.814468 3.006896 3.572127 3.902458 4.354277 8 C 3.804603 3.457832 3.057033 3.089278 4.110579 9 O 3.754214 3.483476 3.606259 3.997774 4.852839 10 O 3.257799 3.509768 4.385517 4.916133 5.260935 11 O 4.881442 4.320840 3.646545 3.690561 4.909507 12 C 2.185872 2.742428 3.075016 2.912335 3.065003 13 C 2.960074 3.038939 2.692348 2.209882 2.832668 14 H 1.102495 2.139270 3.385652 3.812981 3.527780 15 H 2.150700 1.101286 2.169707 3.407536 3.992949 16 H 3.382799 2.175430 1.099597 2.195159 3.496005 17 H 3.795519 3.396109 2.179497 1.100666 2.220680 18 H 3.275289 3.479602 2.997083 2.106876 1.126987 19 H 3.303932 3.837720 3.412809 2.157289 1.120772 20 H 2.118483 2.938085 3.438572 3.234027 2.176132 21 H 2.172011 3.387249 3.849293 3.304094 2.177524 22 H 2.422079 3.397658 3.854417 3.482526 3.151068 23 H 3.680270 3.859399 3.286053 2.341419 2.752843 6 7 8 9 10 6 C 0.000000 7 C 3.872496 0.000000 8 C 4.452519 2.281013 0.000000 9 O 4.760446 1.409523 1.406552 0.000000 10 O 4.494813 1.219684 3.400618 2.231264 0.000000 11 O 5.478782 3.405885 1.219553 2.229509 4.427304 12 C 2.725124 1.483980 2.321446 2.347737 2.504066 13 C 3.213069 2.338815 1.488352 2.360324 3.544100 14 H 2.222794 2.887613 4.446185 4.066899 2.914456 15 H 3.458320 3.243014 3.917561 3.629546 3.429282 16 H 3.987211 4.116832 3.234855 3.806527 4.888511 17 H 3.514626 4.556238 3.192296 4.370120 5.664563 18 H 2.168410 5.399159 5.076605 5.859068 6.252506 19 H 2.187611 4.642904 4.270692 5.123744 5.628361 20 H 1.125627 4.812516 5.469548 5.727746 5.281810 21 H 1.120666 3.981083 4.783475 5.021811 4.553383 22 H 2.554954 2.262356 3.333194 3.330526 2.981884 23 H 3.498692 3.353113 2.245558 3.329710 4.549984 11 12 13 14 15 11 O 0.000000 12 C 3.529850 0.000000 13 C 2.501484 1.412232 0.000000 14 H 5.580524 2.612595 3.719926 0.000000 15 H 4.686119 3.446557 3.843557 2.474147 0.000000 16 H 3.482331 3.892960 3.322968 4.288341 2.504124 17 H 3.464279 3.599576 2.519164 4.878612 4.310950 18 H 5.759537 4.167628 3.890476 4.229727 4.502979 19 H 5.042354 3.205623 2.856643 4.187746 4.937542 20 H 6.455130 3.795919 4.295536 2.597126 3.763197 21 H 5.881303 2.733849 3.430300 2.521738 4.307475 22 H 4.517645 1.094698 2.221074 2.623635 4.150853 23 H 2.927498 2.237946 1.092997 4.502542 4.771839 16 17 18 19 20 16 H 0.000000 17 H 2.534317 0.000000 18 H 3.842597 2.630755 0.000000 19 H 4.337456 2.503427 1.803814 0.000000 20 H 4.465380 4.216609 2.255760 2.921814 0.000000 21 H 4.946882 4.178927 2.883772 2.293222 1.804938 22 H 4.791296 4.200113 4.227827 3.082651 3.588220 23 H 3.905780 2.299421 3.736798 2.396834 4.563060 21 22 23 21 H 0.000000 22 H 2.122570 0.000000 23 H 3.585996 2.672825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295672 1.295483 0.382047 2 6 0 -0.925311 0.556012 1.472945 3 6 0 -0.976251 -0.842479 1.396849 4 6 0 -1.429408 -1.412757 0.187927 5 6 0 -2.455439 -0.719854 -0.632160 6 6 0 -2.406018 0.803631 -0.503293 7 6 0 1.439959 1.192050 -0.271297 8 6 0 1.616841 -1.081114 -0.204518 9 8 0 2.261797 0.121670 0.135673 10 8 0 1.789368 2.301953 0.094293 11 8 0 2.194572 -2.106723 0.114331 12 6 0 0.269270 0.636255 -0.994330 13 6 0 0.360034 -0.771987 -0.939410 14 1 0 -1.110488 2.382287 0.374352 15 1 0 -0.464649 1.038808 2.349032 16 1 0 -0.526800 -1.459385 2.188388 17 1 0 -1.247168 -2.478661 -0.017266 18 1 0 -3.459401 -1.076683 -0.264964 19 1 0 -2.379676 -1.021609 -1.708883 20 1 0 -3.367065 1.166221 -0.042912 21 1 0 -2.338568 1.263693 -1.522943 22 1 0 -0.234473 1.190589 -1.792654 23 1 0 -0.025639 -1.471893 -1.685085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662760 0.8155897 0.6261123 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 465.5403288915 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.005603 0.001234 -0.013314 Ang= -1.66 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) = -0.467137709163E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004511989 0.021172555 -0.016742507 2 6 -0.001553447 -0.009112675 0.019038760 3 6 -0.021145664 0.002906833 -0.018922657 4 6 0.019906062 -0.009524356 0.022324112 5 6 0.006324827 0.001068362 0.001969585 6 6 0.001834833 -0.005939939 0.002580023 7 6 -0.002008252 0.001518754 0.006870763 8 6 -0.002021770 0.000798987 0.001434632 9 8 0.001898619 -0.000976862 0.002533723 10 8 0.001756635 -0.000879427 -0.004217922 11 8 -0.001450196 -0.001289259 0.001195626 12 6 -0.011305682 -0.005476352 -0.005156730 13 6 0.012191321 0.005820042 -0.012058641 14 1 -0.000338269 -0.001017319 -0.003269932 15 1 0.000562144 -0.002028928 -0.000022149 16 1 -0.001009475 0.000172340 -0.001176645 17 1 -0.002090874 0.003139906 0.002782073 18 1 -0.000749084 0.000035310 -0.000825912 19 1 0.000623212 -0.001240200 -0.000183705 20 1 -0.000563821 0.000065632 -0.000633460 21 1 0.001111498 0.000297263 0.000198381 22 1 0.002628854 0.000200944 0.002053971 23 1 -0.000089483 0.000288390 0.000228611 ------------------------------------------------------------------- Cartesian Forces: Max 0.022324112 RMS 0.007375972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026057628 RMS 0.003219154 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 --- -0.08341 -0.00048 0.00184 0.00612 0.00704 Eigenvalues --- 0.01024 0.01280 0.01449 0.01626 0.01743 Eigenvalues --- 0.01975 0.02558 0.02615 0.02717 0.03175 Eigenvalues --- 0.03229 0.03396 0.03589 0.03664 0.03696 Eigenvalues --- 0.03823 0.03879 0.04042 0.04207 0.04964 Eigenvalues --- 0.05707 0.06494 0.06625 0.06714 0.06951 Eigenvalues --- 0.07938 0.09725 0.09914 0.09985 0.10137 Eigenvalues --- 0.11248 0.13292 0.15117 0.15375 0.17130 Eigenvalues --- 0.25158 0.25883 0.26354 0.27132 0.30245 Eigenvalues --- 0.30779 0.32175 0.32705 0.33124 0.33211 Eigenvalues --- 0.33450 0.34006 0.34230 0.35400 0.35701 Eigenvalues --- 0.37155 0.37275 0.42134 0.45308 0.50177 Eigenvalues --- 0.69700 1.20790 1.21688 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 0.56944 0.56293 -0.18338 -0.14104 0.13092 R7 D2 D32 R1 D69 1 -0.13058 -0.12479 0.11612 -0.11569 -0.10847 RFO step: Lambda0=7.402185310D-04 Lambda=-7.38512238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10000546 RMS(Int)= 0.00441320 Iteration 2 RMS(Cart)= 0.00589642 RMS(Int)= 0.00170865 Iteration 3 RMS(Cart)= 0.00001531 RMS(Int)= 0.00170862 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58695 0.01936 0.00000 0.03711 0.03680 2.62375 R2 2.84001 -0.00991 0.00000 -0.01523 -0.01474 2.82527 R3 4.13070 0.00214 0.00000 -0.03673 -0.03711 4.09359 R4 2.08341 0.00035 0.00000 -0.00013 -0.00013 2.08329 R5 2.64842 0.00144 0.00000 -0.00480 -0.00409 2.64434 R6 2.08113 0.00079 0.00000 -0.00121 -0.00121 2.07992 R7 2.66717 -0.02606 0.00000 -0.03133 -0.03034 2.63683 R8 2.07794 -0.00093 0.00000 0.00137 0.00137 2.07931 R9 2.80635 0.00081 0.00000 0.00662 0.00585 2.81221 R10 4.17607 0.00298 0.00000 -0.06366 -0.06352 4.11255 R11 2.07996 0.00008 0.00000 0.00169 0.00169 2.08165 R12 2.89076 -0.00341 0.00000 -0.00968 -0.00999 2.88077 R13 2.12970 0.00002 0.00000 -0.00162 -0.00162 2.12808 R14 2.11795 0.00009 0.00000 0.00263 0.00263 2.12058 R15 2.12713 -0.00022 0.00000 0.00119 0.00119 2.12832 R16 2.11775 -0.00003 0.00000 0.00159 0.00159 2.11935 R17 2.66361 0.00119 0.00000 -0.00370 -0.00306 2.66055 R18 2.30487 0.00156 0.00000 0.00129 0.00129 2.30616 R19 2.80432 0.00190 0.00000 0.00720 0.00739 2.81171 R20 2.65800 0.00096 0.00000 0.00618 0.00640 2.66439 R21 2.30462 0.00217 0.00000 0.00142 0.00142 2.30604 R22 2.81258 0.00114 0.00000 0.00197 0.00147 2.81405 R23 2.66873 -0.00949 0.00000 -0.00604 -0.00697 2.66176 R24 2.06868 -0.00138 0.00000 -0.00179 -0.00179 2.06689 R25 2.06547 -0.00001 0.00000 -0.00016 -0.00016 2.06531 A1 2.08580 -0.00151 0.00000 -0.00154 -0.00040 2.08541 A2 1.71649 -0.00273 0.00000 -0.03526 -0.03756 1.67892 A3 2.08587 0.00234 0.00000 0.00523 0.00481 2.09068 A4 1.63014 0.00155 0.00000 0.04208 0.04058 1.67071 A5 2.02930 0.00004 0.00000 0.00427 0.00373 2.03302 A6 1.74431 -0.00088 0.00000 -0.02393 -0.02115 1.72316 A7 2.07821 -0.00439 0.00000 -0.01128 -0.01280 2.06541 A8 2.10632 0.00285 0.00000 0.00226 0.00299 2.10931 A9 2.08961 0.00141 0.00000 0.00750 0.00802 2.09763 A10 2.05033 0.00361 0.00000 0.01158 0.01136 2.06169 A11 2.10121 -0.00034 0.00000 -0.00189 -0.00203 2.09917 A12 2.11896 -0.00320 0.00000 -0.00956 -0.00940 2.10956 A13 2.10169 0.00174 0.00000 -0.00149 -0.00032 2.10138 A14 1.63064 0.00297 0.00000 0.05322 0.05119 1.68184 A15 2.09187 -0.00136 0.00000 0.00232 -0.00116 2.09071 A16 1.71374 -0.00445 0.00000 -0.05570 -0.05713 1.65661 A17 2.05250 -0.00065 0.00000 -0.01793 -0.01733 2.03517 A18 1.62244 0.00233 0.00000 0.06160 0.06381 1.68626 A19 1.97778 0.00402 0.00000 0.00211 0.00106 1.97883 A20 1.86275 -0.00113 0.00000 0.01207 0.01239 1.87514 A21 1.93713 -0.00161 0.00000 -0.01209 -0.01185 1.92528 A22 1.89301 -0.00052 0.00000 0.00775 0.00895 1.90196 A23 1.92505 -0.00153 0.00000 -0.00497 -0.00568 1.91936 A24 1.86292 0.00063 0.00000 -0.00411 -0.00420 1.85872 A25 1.98170 -0.00266 0.00000 0.00231 0.00240 1.98410 A26 1.85921 0.00214 0.00000 0.00654 0.00638 1.86559 A27 1.93604 -0.00073 0.00000 -0.00825 -0.00811 1.92793 A28 1.90464 -0.00041 0.00000 -0.00402 -0.00277 1.90188 A29 1.91150 0.00240 0.00000 0.00754 0.00628 1.91777 A30 1.86636 -0.00068 0.00000 -0.00467 -0.00465 1.86171 A31 2.02357 0.00018 0.00000 0.00392 0.00348 2.02705 A32 1.89255 0.00115 0.00000 0.00765 0.00693 1.89947 A33 2.36436 -0.00127 0.00000 -0.00748 -0.00788 2.35648 A34 2.02493 0.00098 0.00000 0.00236 0.00302 2.02795 A35 1.90606 -0.00074 0.00000 0.00020 -0.00113 1.90493 A36 2.35151 -0.00024 0.00000 -0.00208 -0.00148 2.35003 A37 1.88829 -0.00267 0.00000 -0.00329 -0.00367 1.88462 A38 1.71636 0.00021 0.00000 0.03986 0.04416 1.76051 A39 1.89891 -0.00031 0.00000 -0.00088 -0.00819 1.89072 A40 1.54782 -0.00073 0.00000 -0.02621 -0.02413 1.52369 A41 1.87950 -0.00065 0.00000 -0.00559 -0.00605 1.87344 A42 2.12784 -0.00010 0.00000 -0.01909 -0.01924 2.10860 A43 2.16867 0.00120 0.00000 0.01955 0.02083 2.18950 A44 1.95160 -0.00614 0.00000 -0.14283 -0.14009 1.81151 A45 1.83064 0.00202 0.00000 0.03996 0.03203 1.86268 A46 1.44711 0.00184 0.00000 0.06004 0.06345 1.51056 A47 1.85520 0.00295 0.00000 0.00548 0.00631 1.86151 A48 2.09650 -0.00070 0.00000 0.00918 0.01012 2.10662 A49 2.20103 -0.00157 0.00000 0.00220 0.00010 2.20114 D1 0.60702 -0.00043 0.00000 -0.01474 -0.01433 0.59270 D2 -2.67909 -0.00132 0.00000 -0.02626 -0.02718 -2.70627 D3 -1.11628 -0.00026 0.00000 -0.04275 -0.03940 -1.15567 D4 1.88079 -0.00115 0.00000 -0.05427 -0.05225 1.82855 D5 -2.97458 0.00177 0.00000 0.00646 0.00777 -2.96682 D6 0.02249 0.00088 0.00000 -0.00505 -0.00509 0.01740 D7 -0.59924 0.00262 0.00000 0.00301 0.00238 -0.59686 D8 1.49758 0.00197 0.00000 0.00381 0.00472 1.50230 D9 -2.76061 0.00201 0.00000 -0.00228 -0.00139 -2.76200 D10 1.17366 0.00010 0.00000 -0.01343 -0.01744 1.15622 D11 -3.01270 -0.00055 0.00000 -0.01263 -0.01510 -3.02781 D12 -0.98771 -0.00051 0.00000 -0.01872 -0.02121 -1.00892 D13 2.96852 -0.00008 0.00000 -0.01783 -0.01932 2.94921 D14 -1.21785 -0.00073 0.00000 -0.01702 -0.01698 -1.23482 D15 0.80715 -0.00069 0.00000 -0.02311 -0.02308 0.78406 D16 -1.12688 -0.00056 0.00000 0.16795 0.16687 -0.96001 D17 0.82753 -0.00128 0.00000 0.17854 0.17666 1.00419 D18 3.02561 -0.00035 0.00000 0.18886 0.18794 -3.06964 D19 3.05333 0.00109 0.00000 0.16636 0.16566 -3.06419 D20 -1.27544 0.00037 0.00000 0.17695 0.17545 -1.09999 D21 0.92263 0.00130 0.00000 0.18727 0.18673 1.10937 D22 1.00391 0.00084 0.00000 0.15614 0.15633 1.16024 D23 2.95833 0.00012 0.00000 0.16674 0.16611 3.12444 D24 -1.12678 0.00105 0.00000 0.17706 0.17740 -0.94939 D25 -0.01406 0.00017 0.00000 0.01944 0.01933 0.00526 D26 2.95946 0.00030 0.00000 0.01937 0.01793 2.97739 D27 -3.01254 0.00093 0.00000 0.03126 0.03250 -2.98004 D28 -0.03902 0.00105 0.00000 0.03119 0.03111 -0.00791 D29 -0.57012 0.00155 0.00000 -0.00975 -0.01041 -0.58053 D30 1.20272 -0.00154 0.00000 -0.04285 -0.04629 1.15643 D31 2.86768 0.00274 0.00000 0.05977 0.05825 2.92593 D32 2.74136 0.00112 0.00000 -0.01049 -0.00978 2.73158 D33 -1.76899 -0.00197 0.00000 -0.04359 -0.04566 -1.81465 D34 -0.10403 0.00231 0.00000 0.05903 0.05888 -0.04515 D35 0.52479 0.00129 0.00000 -0.00002 0.00042 0.52521 D36 -1.55765 0.00032 0.00000 -0.01886 -0.01972 -1.57738 D37 2.70204 0.00105 0.00000 -0.01458 -0.01555 2.68650 D38 -1.20120 0.00011 0.00000 -0.02831 -0.02478 -1.22598 D39 2.99954 -0.00086 0.00000 -0.04715 -0.04493 2.95462 D40 0.97605 -0.00013 0.00000 -0.04287 -0.04075 0.93531 D41 -2.90650 0.00000 0.00000 -0.06474 -0.06356 -2.97006 D42 1.29425 -0.00097 0.00000 -0.08357 -0.08371 1.21054 D43 -0.72924 -0.00024 0.00000 -0.07930 -0.07953 -0.80877 D44 0.81980 -0.00050 0.00000 0.13069 0.13179 0.95159 D45 -1.18353 -0.00218 0.00000 0.16993 0.17243 -1.01110 D46 2.90835 -0.00107 0.00000 0.15188 0.15138 3.05973 D47 2.93869 0.00118 0.00000 0.13128 0.13130 3.06999 D48 0.93537 -0.00050 0.00000 0.17053 0.17193 1.10730 D49 -1.25594 0.00061 0.00000 0.15248 0.15088 -1.10506 D50 -1.27745 0.00035 0.00000 0.11720 0.11587 -1.16158 D51 3.00242 -0.00133 0.00000 0.15644 0.15651 -3.12426 D52 0.81111 -0.00021 0.00000 0.13839 0.13545 0.94656 D53 0.04081 0.00076 0.00000 0.00680 0.00662 0.04743 D54 -2.03007 0.00003 0.00000 -0.00016 -0.00105 -2.03112 D55 2.21548 -0.00028 0.00000 0.00348 0.00258 2.21806 D56 2.10581 0.00146 0.00000 0.02835 0.02895 2.13476 D57 0.03493 0.00073 0.00000 0.02140 0.02128 0.05621 D58 -2.00270 0.00042 0.00000 0.02504 0.02491 -1.97780 D59 -2.14296 0.00107 0.00000 0.02513 0.02588 -2.11708 D60 2.06934 0.00034 0.00000 0.01817 0.01821 2.08755 D61 0.03171 0.00002 0.00000 0.02182 0.02184 0.05355 D62 2.99756 0.00119 0.00000 0.10457 0.10268 3.10024 D63 -0.07739 0.00053 0.00000 0.05462 0.05317 -0.02423 D64 2.03326 -0.00097 0.00000 -0.01278 -0.01801 2.01525 D65 0.06334 -0.00052 0.00000 -0.02643 -0.02543 0.03790 D66 -2.61513 -0.00173 0.00000 -0.02236 -0.02327 -2.63840 D67 -1.02284 -0.00193 0.00000 -0.07773 -0.08175 -1.10459 D68 -2.99276 -0.00148 0.00000 -0.09139 -0.08917 -3.08193 D69 0.61195 -0.00269 0.00000 -0.08731 -0.08701 0.52495 D70 -3.11268 -0.00027 0.00000 -0.04993 -0.04812 3.12238 D71 0.06283 -0.00030 0.00000 -0.06192 -0.06047 0.00235 D72 -2.01101 -0.00118 0.00000 0.06523 0.06887 -1.94214 D73 -0.02283 -0.00017 0.00000 0.04472 0.04422 0.02139 D74 2.62267 0.00062 0.00000 0.07433 0.07385 2.69652 D75 1.17349 -0.00124 0.00000 0.04993 0.05316 1.22665 D76 -3.12152 -0.00023 0.00000 0.02942 0.02851 -3.09300 D77 -0.47602 0.00056 0.00000 0.05903 0.05815 -0.41787 D78 0.20187 -0.00405 0.00000 -0.19419 -0.19652 0.00535 D79 -1.86775 0.00062 0.00000 -0.05303 -0.05498 -1.92272 D80 1.80860 -0.00068 0.00000 -0.08764 -0.09056 1.71804 D81 2.04542 -0.00423 0.00000 -0.15164 -0.15243 1.89299 D82 -0.02420 0.00044 0.00000 -0.01048 -0.01089 -0.03509 D83 -2.63104 -0.00086 0.00000 -0.04508 -0.04647 -2.67751 D84 -1.57281 -0.00344 0.00000 -0.16887 -0.16852 -1.74133 D85 2.64076 0.00123 0.00000 -0.02771 -0.02698 2.61378 D86 0.03392 -0.00007 0.00000 -0.06231 -0.06256 -0.02864 Item Value Threshold Converged? Maximum Force 0.026058 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.405520 0.001800 NO RMS Displacement 0.100489 0.001200 NO Predicted change in Energy=-4.533713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987852 1.306841 0.173777 2 6 0 0.890337 0.633700 1.384195 3 6 0 -0.328587 0.029651 1.711998 4 6 0 -1.379551 0.131586 0.799812 5 6 0 -1.530367 1.349258 -0.042290 6 6 0 -0.204935 2.030085 -0.364193 7 6 0 1.855290 -1.307511 -0.557484 8 6 0 -0.118463 -2.344184 -0.082832 9 8 0 1.283091 -2.455561 0.022825 10 8 0 3.072035 -1.228698 -0.506309 11 8 0 -0.767854 -3.278006 0.359217 12 6 0 0.765887 -0.442157 -1.084917 13 6 0 -0.456579 -1.065040 -0.766190 14 1 0 1.972777 1.647665 -0.185541 15 1 0 1.783130 0.448709 2.000737 16 1 0 -0.399796 -0.639065 2.582894 17 1 0 -2.276659 -0.495027 0.926247 18 1 0 -2.185121 2.070956 0.522175 19 1 0 -2.074394 1.101191 -0.991895 20 1 0 -0.199807 3.057737 0.096630 21 1 0 -0.109331 2.173967 -1.472318 22 1 0 0.938135 0.216067 -1.941283 23 1 0 -1.396884 -0.955816 -1.312410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388431 0.000000 3 C 2.393815 1.399323 0.000000 4 C 2.716200 2.397084 1.395350 0.000000 5 C 2.527827 2.899429 2.502632 1.488156 0.000000 6 C 1.495070 2.491259 2.885758 2.517723 1.524439 7 C 2.849917 2.910250 3.421677 3.791760 4.334342 8 C 3.823580 3.469530 2.983397 2.915277 3.954318 9 O 3.776986 3.398694 3.409852 3.792980 4.732487 10 O 3.351910 3.435454 4.250713 4.834558 5.295591 11 O 4.913015 4.370540 3.600495 3.491935 4.706826 12 C 2.166235 2.696196 3.040265 2.912780 3.093384 13 C 2.931849 3.053532 2.712222 2.176270 2.739687 14 H 1.102428 2.159600 3.393361 3.808874 3.518747 15 H 2.169479 1.100648 2.172171 3.397843 3.995523 16 H 3.393518 2.172845 1.100323 2.175593 3.481840 17 H 3.803942 3.393171 2.165105 1.101559 2.212782 18 H 3.282226 3.502460 3.004884 2.118297 1.126131 19 H 3.283053 3.828052 3.392209 2.152477 1.122165 20 H 2.117102 2.953336 3.434430 3.232433 2.169928 21 H 2.159941 3.395795 3.845261 3.308679 2.178180 22 H 2.380281 3.351941 3.871150 3.590600 3.314181 23 H 3.607677 3.876805 3.355510 2.375758 2.635221 6 7 8 9 10 6 C 0.000000 7 C 3.927013 0.000000 8 C 4.384161 2.279405 0.000000 9 O 4.741838 1.407903 1.409937 0.000000 10 O 4.623678 1.220369 3.406306 2.232823 0.000000 11 O 5.386653 3.406476 1.220303 2.235162 4.437742 12 C 2.752076 1.487891 2.324641 2.355501 2.504347 13 C 3.131249 2.333900 1.489131 2.362741 3.541955 14 H 2.218240 2.980807 4.507626 4.165999 3.095922 15 H 3.470741 3.103870 3.969580 3.549220 3.280283 16 H 3.980911 3.923546 3.176897 3.561702 4.684492 17 H 3.511904 4.464817 3.015863 4.163134 5.585609 18 H 2.169897 5.376302 4.912288 5.724264 6.291518 19 H 2.179847 4.629576 4.064809 4.995283 5.670090 20 H 1.126256 4.868951 5.405514 5.709719 5.426050 21 H 1.121509 4.100895 4.726991 5.060318 4.757352 22 H 2.661669 2.253300 3.335435 3.333814 2.949581 23 H 3.351934 3.357117 2.252507 3.348784 4.549231 11 12 13 14 15 11 O 0.000000 12 C 3.532693 0.000000 13 C 2.502130 1.408542 0.000000 14 H 5.663043 2.575426 3.687505 0.000000 15 H 4.805259 3.368930 3.868284 2.500655 0.000000 16 H 3.470478 3.853625 3.376544 4.303774 2.507454 17 H 3.216052 3.647556 2.549892 4.887219 4.304307 18 H 5.535937 4.196061 3.805550 4.238885 4.534848 19 H 4.765492 3.233848 2.713084 4.162743 4.925655 20 H 6.366575 3.818099 4.219915 2.605388 3.790078 21 H 5.788971 2.785712 3.333221 2.503589 4.315094 22 H 4.517881 1.093751 2.228745 2.490499 4.038274 23 H 2.929604 2.234541 1.092913 4.404834 4.802304 16 17 18 19 20 16 H 0.000000 17 H 2.507557 0.000000 18 H 3.844238 2.599216 0.000000 19 H 4.314150 2.503616 1.801420 0.000000 20 H 4.459580 4.198061 2.257497 2.920109 0.000000 21 H 4.943912 4.192130 2.880541 2.289788 1.803007 22 H 4.794736 4.366152 4.389073 3.280261 3.677376 23 H 4.033350 2.449064 3.626068 2.189299 4.418936 21 22 23 21 H 0.000000 22 H 2.269468 0.000000 23 H 3.388053 2.687211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354010 1.339535 0.242329 2 6 0 -0.902520 0.733494 1.407065 3 6 0 -0.879745 -0.664541 1.462619 4 6 0 -1.306838 -1.374503 0.339878 5 6 0 -2.390571 -0.834458 -0.525270 6 6 0 -2.440595 0.688923 -0.552197 7 6 0 1.446398 1.163519 -0.256430 8 6 0 1.542108 -1.113596 -0.220722 9 8 0 2.200253 0.062662 0.193022 10 8 0 1.862294 2.265849 0.061689 11 8 0 2.083801 -2.166341 0.074974 12 6 0 0.271456 0.661804 -1.019066 13 6 0 0.310820 -0.745434 -0.972984 14 1 0 -1.229134 2.426427 0.106614 15 1 0 -0.434461 1.326835 2.207248 16 1 0 -0.387729 -1.178392 2.302016 17 1 0 -1.113154 -2.456671 0.270365 18 1 0 -3.367977 -1.225902 -0.125746 19 1 0 -2.290561 -1.233173 -1.569433 20 1 0 -3.418562 1.030978 -0.110574 21 1 0 -2.422027 1.052422 -1.613002 22 1 0 -0.171567 1.258062 -1.821873 23 1 0 -0.114631 -1.426397 -1.714428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620385 0.8392514 0.6393300 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 467.2760269066 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.024408 -0.004802 0.001715 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509258386062E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002457606 0.004442642 -0.001372882 2 6 -0.000980562 -0.001427143 0.003651719 3 6 -0.003707081 0.000668096 -0.003882744 4 6 0.003972805 -0.003228498 0.005307544 5 6 0.002019566 0.000873341 0.000265230 6 6 0.001906548 -0.001951139 0.000772495 7 6 -0.000447219 0.000673183 0.001908032 8 6 -0.000736445 0.000363595 0.000884215 9 8 -0.001305565 -0.000517337 0.000892299 10 8 0.000509653 -0.000343949 -0.001525801 11 8 0.000037104 0.000111601 0.000526972 12 6 -0.002697696 0.001206630 -0.003456703 13 6 0.004354778 0.000391349 -0.002583737 14 1 -0.000468512 -0.000334436 -0.001033381 15 1 0.000217385 -0.000572377 -0.000249201 16 1 -0.000178341 -0.000008710 -0.000230784 17 1 -0.001020144 0.000761344 0.000672128 18 1 -0.000138735 0.000030906 -0.000134148 19 1 -0.000128512 -0.000041118 -0.000009524 20 1 -0.000094687 0.000144259 -0.000444018 21 1 0.000501190 -0.000378166 -0.000030038 22 1 0.000665066 0.000171899 0.000473568 23 1 0.000177012 -0.001035972 -0.000401242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307544 RMS 0.001724551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269896 RMS 0.000778054 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 9 10 11 12 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08255 0.00054 0.00268 0.00466 0.00780 Eigenvalues --- 0.01034 0.01262 0.01435 0.01737 0.01779 Eigenvalues --- 0.01960 0.02569 0.02682 0.02757 0.03188 Eigenvalues --- 0.03254 0.03428 0.03591 0.03679 0.03696 Eigenvalues --- 0.03811 0.03897 0.04074 0.04224 0.04985 Eigenvalues --- 0.05771 0.06524 0.06598 0.06678 0.06955 Eigenvalues --- 0.07885 0.09725 0.09904 0.10005 0.10133 Eigenvalues --- 0.11261 0.13344 0.15132 0.15402 0.17158 Eigenvalues --- 0.25428 0.26018 0.26612 0.27256 0.30297 Eigenvalues --- 0.30978 0.32171 0.32720 0.33125 0.33217 Eigenvalues --- 0.33540 0.34024 0.34256 0.35402 0.35752 Eigenvalues --- 0.37180 0.37297 0.42174 0.46655 0.50453 Eigenvalues --- 0.69894 1.20807 1.21693 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 R7 1 0.58015 0.56160 -0.18033 -0.14565 -0.13055 D2 D85 D32 R1 D77 1 -0.12298 0.12275 0.11351 -0.11261 0.11158 RFO step: Lambda0=4.662975548D-05 Lambda=-1.25397209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03831518 RMS(Int)= 0.00105399 Iteration 2 RMS(Cart)= 0.00131112 RMS(Int)= 0.00021819 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00021818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 0.00340 0.00000 0.00194 0.00175 2.62550 R2 2.82527 -0.00386 0.00000 -0.00263 -0.00260 2.82267 R3 4.09359 0.00045 0.00000 0.01481 0.01476 4.10835 R4 2.08329 -0.00019 0.00000 0.00034 0.00034 2.08363 R5 2.64434 -0.00022 0.00000 0.00048 0.00022 2.64456 R6 2.07992 0.00013 0.00000 -0.00026 -0.00026 2.07967 R7 2.63683 -0.00527 0.00000 -0.00263 -0.00268 2.63415 R8 2.07931 -0.00017 0.00000 0.00008 0.00008 2.07939 R9 2.81221 0.00083 0.00000 0.00409 0.00417 2.81637 R10 4.11255 0.00116 0.00000 -0.02850 -0.02838 4.08418 R11 2.08165 0.00047 0.00000 0.00071 0.00071 2.08235 R12 2.88077 -0.00064 0.00000 -0.00229 -0.00216 2.87861 R13 2.12808 0.00003 0.00000 0.00008 0.00008 2.12816 R14 2.12058 0.00008 0.00000 0.00004 0.00004 2.12063 R15 2.12832 -0.00005 0.00000 -0.00065 -0.00065 2.12766 R16 2.11935 0.00002 0.00000 0.00173 0.00173 2.12107 R17 2.66055 0.00111 0.00000 0.00195 0.00221 2.66276 R18 2.30616 0.00042 0.00000 0.00003 0.00003 2.30620 R19 2.81171 0.00037 0.00000 0.00173 0.00153 2.81324 R20 2.66439 -0.00085 0.00000 0.00052 0.00088 2.66527 R21 2.30604 0.00009 0.00000 0.00036 0.00036 2.30640 R22 2.81405 -0.00025 0.00000 0.00380 0.00378 2.81783 R23 2.66176 -0.00197 0.00000 0.00023 -0.00002 2.66174 R24 2.06689 -0.00016 0.00000 -0.00161 -0.00161 2.06528 R25 2.06531 -0.00006 0.00000 0.00012 0.00012 2.06543 A1 2.08541 -0.00002 0.00000 0.01166 0.01150 2.09691 A2 1.67892 -0.00021 0.00000 0.00187 0.00207 1.68099 A3 2.09068 0.00055 0.00000 -0.00171 -0.00184 2.08884 A4 1.67071 0.00003 0.00000 -0.01761 -0.01783 1.65288 A5 2.03302 -0.00029 0.00000 -0.00192 -0.00184 2.03118 A6 1.72316 -0.00040 0.00000 -0.00411 -0.00406 1.71910 A7 2.06541 -0.00056 0.00000 -0.00033 -0.00046 2.06495 A8 2.10931 0.00030 0.00000 -0.00105 -0.00099 2.10832 A9 2.09763 0.00021 0.00000 0.00072 0.00077 2.09841 A10 2.06169 0.00059 0.00000 -0.00002 -0.00001 2.06167 A11 2.09917 0.00001 0.00000 0.00093 0.00091 2.10009 A12 2.10956 -0.00058 0.00000 0.00027 0.00025 2.10982 A13 2.10138 -0.00002 0.00000 -0.00521 -0.00542 2.09596 A14 1.68184 0.00078 0.00000 0.00121 0.00145 1.68328 A15 2.09071 -0.00012 0.00000 0.00212 0.00162 2.09233 A16 1.65661 -0.00127 0.00000 0.00449 0.00426 1.66087 A17 2.03517 0.00008 0.00000 -0.01015 -0.01025 2.02492 A18 1.68626 0.00066 0.00000 0.03195 0.03202 1.71828 A19 1.97883 0.00072 0.00000 0.00214 0.00155 1.98038 A20 1.87514 -0.00006 0.00000 -0.00283 -0.00267 1.87248 A21 1.92528 -0.00038 0.00000 -0.00078 -0.00059 1.92468 A22 1.90196 -0.00019 0.00000 0.00285 0.00304 1.90500 A23 1.91936 -0.00017 0.00000 -0.00143 -0.00126 1.91810 A24 1.85872 0.00004 0.00000 -0.00003 -0.00012 1.85860 A25 1.98410 -0.00041 0.00000 -0.00027 -0.00094 1.98315 A26 1.86559 0.00042 0.00000 0.00773 0.00791 1.87349 A27 1.92793 -0.00040 0.00000 -0.00573 -0.00553 1.92240 A28 1.90188 -0.00017 0.00000 0.00503 0.00521 1.90709 A29 1.91777 0.00066 0.00000 -0.00247 -0.00230 1.91547 A30 1.86171 -0.00009 0.00000 -0.00409 -0.00417 1.85754 A31 2.02705 0.00038 0.00000 0.00335 0.00335 2.03040 A32 1.89947 0.00012 0.00000 0.00207 0.00098 1.90046 A33 2.35648 -0.00050 0.00000 -0.00455 -0.00454 2.35195 A34 2.02795 0.00006 0.00000 0.00128 0.00144 2.02939 A35 1.90493 -0.00041 0.00000 -0.00147 -0.00199 1.90293 A36 2.35003 0.00036 0.00000 0.00067 0.00083 2.35085 A37 1.88462 -0.00031 0.00000 0.00059 0.00028 1.88491 A38 1.76051 -0.00018 0.00000 0.00497 0.00509 1.76560 A39 1.89072 -0.00010 0.00000 -0.01860 -0.01846 1.87226 A40 1.52369 0.00028 0.00000 0.00462 0.00457 1.52826 A41 1.87344 -0.00077 0.00000 -0.00102 -0.00149 1.87195 A42 2.10860 0.00020 0.00000 -0.00673 -0.00643 2.10216 A43 2.18950 0.00059 0.00000 0.01194 0.01206 2.20156 A44 1.81151 -0.00211 0.00000 -0.06546 -0.06515 1.74636 A45 1.86268 0.00021 0.00000 0.01929 0.01912 1.88180 A46 1.51056 0.00093 0.00000 0.02922 0.02892 1.53948 A47 1.86151 0.00139 0.00000 0.00254 0.00231 1.86383 A48 2.10662 -0.00058 0.00000 0.00041 0.00101 2.10763 A49 2.20114 -0.00052 0.00000 0.00219 0.00166 2.20280 D1 0.59270 -0.00004 0.00000 -0.01298 -0.01308 0.57962 D2 -2.70627 -0.00036 0.00000 -0.01767 -0.01778 -2.72405 D3 -1.15567 0.00006 0.00000 0.00400 0.00416 -1.15151 D4 1.82855 -0.00025 0.00000 -0.00069 -0.00054 1.82801 D5 -2.96682 0.00053 0.00000 0.00812 0.00814 -2.95868 D6 0.01740 0.00021 0.00000 0.00343 0.00343 0.02084 D7 -0.59686 0.00071 0.00000 0.05119 0.05121 -0.54565 D8 1.50230 0.00054 0.00000 0.06261 0.06263 1.56492 D9 -2.76200 0.00046 0.00000 0.05913 0.05923 -2.70278 D10 1.15622 0.00047 0.00000 0.04533 0.04521 1.20144 D11 -3.02781 0.00031 0.00000 0.05675 0.05663 -2.97118 D12 -1.00892 0.00022 0.00000 0.05327 0.05323 -0.95569 D13 2.94921 -0.00003 0.00000 0.03085 0.03081 2.98001 D14 -1.23482 -0.00020 0.00000 0.04227 0.04223 -1.19260 D15 0.78406 -0.00029 0.00000 0.03879 0.03883 0.82289 D16 -0.96001 0.00024 0.00000 0.01260 0.01300 -0.94701 D17 1.00419 -0.00073 0.00000 0.00723 0.00720 1.01139 D18 -3.06964 -0.00001 0.00000 0.01827 0.01833 -3.05131 D19 -3.06419 0.00029 0.00000 0.00361 0.00415 -3.06004 D20 -1.09999 -0.00067 0.00000 -0.00177 -0.00164 -1.10164 D21 1.10937 0.00005 0.00000 0.00927 0.00949 1.11885 D22 1.16024 0.00067 0.00000 0.01038 0.01070 1.17094 D23 3.12444 -0.00030 0.00000 0.00501 0.00490 3.12934 D24 -0.94939 0.00042 0.00000 0.01605 0.01603 -0.93336 D25 0.00526 0.00008 0.00000 -0.00850 -0.00850 -0.00324 D26 2.97739 0.00011 0.00000 -0.00072 -0.00071 2.97669 D27 -2.98004 0.00039 0.00000 -0.00368 -0.00366 -2.98371 D28 -0.00791 0.00042 0.00000 0.00410 0.00413 -0.00378 D29 -0.58053 0.00057 0.00000 -0.00352 -0.00346 -0.58399 D30 1.15643 -0.00044 0.00000 0.00141 0.00129 1.15772 D31 2.92593 0.00077 0.00000 0.04016 0.04028 2.96621 D32 2.73158 0.00048 0.00000 -0.01142 -0.01137 2.72021 D33 -1.81465 -0.00054 0.00000 -0.00649 -0.00662 -1.82127 D34 -0.04515 0.00068 0.00000 0.03226 0.03237 -0.01278 D35 0.52521 0.00018 0.00000 0.04208 0.04210 0.56731 D36 -1.57738 0.00000 0.00000 0.03914 0.03917 -1.53821 D37 2.68650 0.00020 0.00000 0.04118 0.04112 2.72761 D38 -1.22598 0.00004 0.00000 0.03892 0.03887 -1.18711 D39 2.95462 -0.00014 0.00000 0.03598 0.03594 2.99056 D40 0.93531 0.00006 0.00000 0.03802 0.03789 0.97319 D41 -2.97006 -0.00006 0.00000 0.00218 0.00234 -2.96772 D42 1.21054 -0.00023 0.00000 -0.00076 -0.00059 1.20995 D43 -0.80877 -0.00004 0.00000 0.00128 0.00136 -0.80741 D44 0.95159 0.00031 0.00000 -0.00941 -0.00966 0.94193 D45 -1.01110 -0.00042 0.00000 0.00816 0.00842 -1.00268 D46 3.05973 -0.00022 0.00000 -0.00667 -0.00705 3.05268 D47 3.06999 0.00018 0.00000 -0.01370 -0.01416 3.05583 D48 1.10730 -0.00055 0.00000 0.00386 0.00392 1.11122 D49 -1.10506 -0.00034 0.00000 -0.01096 -0.01154 -1.11660 D50 -1.16158 0.00015 0.00000 -0.01823 -0.01844 -1.18001 D51 -3.12426 -0.00059 0.00000 -0.00066 -0.00036 -3.12462 D52 0.94656 -0.00038 0.00000 -0.01549 -0.01582 0.93074 D53 0.04743 -0.00002 0.00000 -0.06185 -0.06185 -0.01442 D54 -2.03112 -0.00017 0.00000 -0.07494 -0.07491 -2.10603 D55 2.21806 -0.00034 0.00000 -0.07152 -0.07158 2.14648 D56 2.13476 0.00024 0.00000 -0.06209 -0.06212 2.07264 D57 0.05621 0.00008 0.00000 -0.07518 -0.07518 -0.01897 D58 -1.97780 -0.00008 0.00000 -0.07176 -0.07185 -2.04965 D59 -2.11708 0.00008 0.00000 -0.06129 -0.06123 -2.17831 D60 2.08755 -0.00008 0.00000 -0.07438 -0.07429 2.01326 D61 0.05355 -0.00024 0.00000 -0.07096 -0.07096 -0.01741 D62 3.10024 0.00024 0.00000 0.10217 0.10251 -3.08044 D63 -0.02423 0.00019 0.00000 0.06001 0.06012 0.03589 D64 2.01525 -0.00094 0.00000 -0.08952 -0.08946 1.92579 D65 0.03790 -0.00049 0.00000 -0.07076 -0.07075 -0.03284 D66 -2.63840 -0.00067 0.00000 -0.08254 -0.08245 -2.72085 D67 -1.10459 -0.00101 0.00000 -0.14319 -0.14309 -1.24768 D68 -3.08193 -0.00056 0.00000 -0.12443 -0.12438 3.07687 D69 0.52495 -0.00075 0.00000 -0.13621 -0.13609 0.38886 D70 3.12238 0.00017 0.00000 -0.00951 -0.00971 3.11267 D71 0.00235 0.00016 0.00000 -0.02797 -0.02804 -0.02569 D72 -1.94214 -0.00031 0.00000 -0.01099 -0.01138 -1.95352 D73 0.02139 -0.00043 0.00000 -0.01637 -0.01632 0.00508 D74 2.69652 0.00004 0.00000 -0.00597 -0.00627 2.69025 D75 1.22665 -0.00031 0.00000 -0.03428 -0.03451 1.19214 D76 -3.09300 -0.00044 0.00000 -0.03966 -0.03945 -3.13245 D77 -0.41787 0.00004 0.00000 -0.02926 -0.02940 -0.44727 D78 0.00535 -0.00055 0.00000 -0.01005 -0.01013 -0.00478 D79 -1.92272 0.00114 0.00000 0.05449 0.05437 -1.86835 D80 1.71804 0.00061 0.00000 0.04397 0.04382 1.76185 D81 1.89299 -0.00115 0.00000 -0.01297 -0.01298 1.88001 D82 -0.03509 0.00054 0.00000 0.05156 0.05151 0.01643 D83 -2.67751 0.00001 0.00000 0.04104 0.04096 -2.63655 D84 -1.74133 -0.00112 0.00000 -0.00710 -0.00704 -1.74836 D85 2.61378 0.00057 0.00000 0.05744 0.05746 2.67124 D86 -0.02864 0.00004 0.00000 0.04692 0.04691 0.01827 Item Value Threshold Converged? Maximum Force 0.005270 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.188335 0.001800 NO RMS Displacement 0.038332 0.001200 NO Predicted change in Energy=-7.276705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980210 1.310272 0.193215 2 6 0 0.878585 0.618746 1.393956 3 6 0 -0.336001 -0.005604 1.699578 4 6 0 -1.380208 0.104106 0.782716 5 6 0 -1.534709 1.344511 -0.028886 6 6 0 -0.210259 2.015659 -0.369217 7 6 0 1.865432 -1.303303 -0.569237 8 6 0 -0.121616 -2.293650 -0.046144 9 8 0 1.278287 -2.404502 0.085058 10 8 0 3.085093 -1.282733 -0.605972 11 8 0 -0.783232 -3.194635 0.443849 12 6 0 0.785840 -0.426419 -1.100072 13 6 0 -0.442569 -1.042497 -0.791182 14 1 0 1.966449 1.661507 -0.152786 15 1 0 1.768299 0.433705 2.014678 16 1 0 -0.408947 -0.688003 2.559702 17 1 0 -2.288376 -0.507021 0.909246 18 1 0 -2.167920 2.058734 0.568775 19 1 0 -2.104580 1.124807 -0.970310 20 1 0 -0.206905 3.062500 0.045255 21 1 0 -0.110444 2.114795 -1.482791 22 1 0 0.978493 0.239427 -1.945036 23 1 0 -1.370717 -0.954053 -1.361551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389357 0.000000 3 C 2.394383 1.399442 0.000000 4 C 2.715497 2.395958 1.393930 0.000000 5 C 2.524939 2.893993 2.499459 1.490360 0.000000 6 C 1.493692 2.499145 2.895035 2.519875 1.523297 7 C 2.862819 2.919293 3.417287 3.787183 4.343255 8 C 3.776185 3.399462 2.885942 2.832013 3.902992 9 O 3.728283 3.318584 3.311693 3.721214 4.688392 10 O 3.434080 3.533272 4.318622 4.877570 5.345840 11 O 4.844248 4.266874 3.456413 3.369406 4.625153 12 C 2.174044 2.705762 3.045267 2.918580 3.109434 13 C 2.920422 3.046311 2.700072 2.161254 2.733436 14 H 1.102610 2.159446 3.392902 3.807988 3.517661 15 H 2.169604 1.100513 2.172639 3.396979 3.989434 16 H 3.394573 2.173545 1.100365 2.174503 3.478396 17 H 3.807744 3.395871 2.165136 1.101933 2.208230 18 H 3.257601 3.469248 2.982639 2.118215 1.126174 19 H 3.302139 3.839938 3.396175 2.153984 1.122187 20 H 2.121659 2.994864 3.488081 3.266892 2.172566 21 H 2.155407 3.389987 3.830723 3.284462 2.176168 22 H 2.391408 3.361953 3.882157 3.608658 3.347988 23 H 3.615429 3.889200 3.367596 2.391165 2.662008 6 7 8 9 10 6 C 0.000000 7 C 3.919696 0.000000 8 C 4.322312 2.280959 0.000000 9 O 4.686145 1.409071 1.410401 0.000000 10 O 4.668488 1.220387 3.408569 2.236165 0.000000 11 O 5.304389 3.408651 1.220493 2.236717 4.440882 12 C 2.736806 1.488701 2.328260 2.357933 2.502792 13 C 3.095859 2.333271 1.491133 2.363091 3.540680 14 H 2.215925 2.995619 4.473774 4.130685 3.182026 15 H 3.478538 3.115005 3.906051 3.466838 3.398222 16 H 3.990969 3.916843 3.074264 3.452100 4.752212 17 H 3.509552 4.480413 2.966423 4.123203 5.636647 18 H 2.171203 5.372736 4.848581 5.659576 6.335580 19 H 2.177931 4.670929 4.058581 5.001361 5.732512 20 H 1.125910 4.871594 5.357609 5.665288 5.490209 21 H 1.122424 4.052415 4.636644 4.981041 4.745889 22 H 2.655435 2.249334 3.351494 3.346867 2.923667 23 H 3.339249 3.349984 2.255010 3.348686 4.531354 11 12 13 14 15 11 O 0.000000 12 C 3.536764 0.000000 13 C 2.504606 1.408530 0.000000 14 H 5.612382 2.578880 3.677303 0.000000 15 H 4.705600 3.377382 3.865225 2.498932 0.000000 16 H 3.301534 3.858742 3.369752 4.303522 2.509120 17 H 3.115336 3.673508 2.566163 4.892235 4.308545 18 H 5.434229 4.205441 3.800520 4.215619 4.497241 19 H 4.733221 3.282936 2.737074 4.186845 4.938316 20 H 6.296250 3.803929 4.195970 2.593351 3.832834 21 H 5.688113 2.721685 3.249173 2.507562 4.311383 22 H 4.539078 1.092900 2.234754 2.492093 4.042385 23 H 2.936803 2.235510 1.092977 4.408961 4.814376 16 17 18 19 20 16 H 0.000000 17 H 2.507791 0.000000 18 H 3.821301 2.591048 0.000000 19 H 4.315372 2.495871 1.801392 0.000000 20 H 4.519904 4.221431 2.264331 2.896066 0.000000 21 H 4.928137 4.164030 2.906074 2.284577 1.800659 22 H 4.803934 4.401880 4.419167 3.352510 3.651872 23 H 4.046234 2.489669 3.665867 2.239036 4.412059 21 22 23 21 H 0.000000 22 H 2.217309 0.000000 23 H 3.319761 2.698821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302124 1.368736 0.319478 2 6 0 -0.851684 0.690264 1.445130 3 6 0 -0.860532 -0.708998 1.424507 4 6 0 -1.325284 -1.346301 0.275207 5 6 0 -2.417601 -0.730891 -0.530577 6 6 0 -2.398604 0.792208 -0.515066 7 6 0 1.496502 1.127930 -0.233185 8 6 0 1.451956 -1.152568 -0.244116 9 8 0 2.153994 -0.027045 0.235020 10 8 0 2.018953 2.196492 0.039878 11 8 0 1.914702 -2.243156 0.049289 12 6 0 0.292653 0.717043 -1.006588 13 6 0 0.270007 -0.691150 -1.027422 14 1 0 -1.146093 2.457299 0.239262 15 1 0 -0.357743 1.229163 2.267771 16 1 0 -0.371080 -1.279606 2.228028 17 1 0 -1.192845 -2.434054 0.158978 18 1 0 -3.394165 -1.092527 -0.101843 19 1 0 -2.377125 -1.102621 -1.588632 20 1 0 -3.373011 1.171702 -0.097705 21 1 0 -2.330214 1.181358 -1.565648 22 1 0 -0.130857 1.379787 -1.765430 23 1 0 -0.159789 -1.318469 -1.812499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581712 0.8516731 0.6468066 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 468.1209933049 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.015125 -0.002668 0.020989 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) = -0.513741150702E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001077118 0.002711112 -0.000973588 2 6 -0.001280467 -0.000996827 0.001864737 3 6 -0.001263848 0.001396108 -0.001790830 4 6 0.000989392 0.000353718 0.003107610 5 6 0.001400173 0.000137376 0.000444495 6 6 0.001721342 -0.001419888 0.000433969 7 6 -0.001594322 -0.000059029 -0.000055048 8 6 0.000491766 0.001151604 0.000295941 9 8 -0.001123235 -0.000535257 -0.000662656 10 8 -0.000019000 0.000367805 0.000913538 11 8 0.000426300 0.000062940 -0.000237818 12 6 -0.001922597 -0.000393597 -0.001662998 13 6 0.003378137 -0.001058099 -0.000475693 14 1 -0.000515023 0.000018409 -0.000765203 15 1 0.000121165 -0.000345271 -0.000073079 16 1 -0.000031187 -0.000209255 -0.000234887 17 1 -0.000084644 -0.000620494 -0.000161334 18 1 0.000012079 0.000149259 -0.000157349 19 1 -0.000031528 -0.000229644 0.000056459 20 1 -0.000172430 -0.000130921 0.000123007 21 1 0.000375782 0.000042854 0.000062625 22 1 0.000095074 -0.000239739 -0.000228458 23 1 0.000104187 -0.000153164 0.000176560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378137 RMS 0.001001534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917114 RMS 0.000494856 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 8 9 10 11 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07695 -0.00017 0.00334 0.00690 0.00777 Eigenvalues --- 0.01031 0.01257 0.01436 0.01723 0.01873 Eigenvalues --- 0.01958 0.02580 0.02666 0.02778 0.03208 Eigenvalues --- 0.03287 0.03423 0.03594 0.03676 0.03695 Eigenvalues --- 0.03799 0.03934 0.04076 0.04235 0.04980 Eigenvalues --- 0.05766 0.06532 0.06592 0.06673 0.06954 Eigenvalues --- 0.07891 0.09726 0.09888 0.10025 0.10120 Eigenvalues --- 0.11253 0.13343 0.15134 0.15435 0.17170 Eigenvalues --- 0.25576 0.26157 0.26673 0.27362 0.30318 Eigenvalues --- 0.31114 0.32165 0.32723 0.33125 0.33218 Eigenvalues --- 0.33564 0.34039 0.34266 0.35405 0.35759 Eigenvalues --- 0.37185 0.37303 0.42184 0.46814 0.50724 Eigenvalues --- 0.69994 1.20819 1.21700 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 -0.56982 -0.55936 0.17569 0.13840 -0.13359 D2 R7 R1 D32 D69 1 0.13148 0.12634 0.11839 -0.11838 0.11303 RFO step: Lambda0=4.174711985D-05 Lambda=-5.13576345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09669094 RMS(Int)= 0.00549811 Iteration 2 RMS(Cart)= 0.00648113 RMS(Int)= 0.00102435 Iteration 3 RMS(Cart)= 0.00003185 RMS(Int)= 0.00102385 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 0.00164 0.00000 0.02092 0.02104 2.64655 R2 2.82267 -0.00292 0.00000 -0.02472 -0.02450 2.79817 R3 4.10835 0.00080 0.00000 -0.01368 -0.01393 4.09442 R4 2.08363 -0.00021 0.00000 -0.00092 -0.00092 2.08271 R5 2.64456 -0.00089 0.00000 -0.00170 -0.00158 2.64298 R6 2.07967 0.00011 0.00000 -0.00024 -0.00024 2.07942 R7 2.63415 -0.00258 0.00000 -0.01073 -0.01073 2.62341 R8 2.07939 -0.00005 0.00000 -0.00024 -0.00024 2.07915 R9 2.81637 -0.00018 0.00000 0.00013 0.00032 2.81670 R10 4.08418 0.00123 0.00000 -0.00223 -0.00234 4.08184 R11 2.08235 0.00040 0.00000 0.00109 0.00109 2.08344 R12 2.87861 -0.00042 0.00000 -0.00193 -0.00147 2.87714 R13 2.12816 0.00000 0.00000 0.00140 0.00140 2.12957 R14 2.12063 0.00001 0.00000 -0.00141 -0.00141 2.11922 R15 2.12766 -0.00008 0.00000 -0.00058 -0.00058 2.12709 R16 2.12107 -0.00002 0.00000 0.00310 0.00310 2.12418 R17 2.66276 -0.00030 0.00000 -0.00197 -0.00101 2.66175 R18 2.30620 -0.00004 0.00000 0.00030 0.00030 2.30650 R19 2.81324 -0.00067 0.00000 -0.00026 -0.00068 2.81255 R20 2.66527 -0.00169 0.00000 -0.00702 -0.00598 2.65929 R21 2.30640 -0.00037 0.00000 0.00022 0.00022 2.30662 R22 2.81783 -0.00098 0.00000 -0.00523 -0.00553 2.81230 R23 2.66174 -0.00200 0.00000 0.00183 -0.00001 2.66172 R24 2.06528 0.00005 0.00000 0.00119 0.00119 2.06648 R25 2.06543 -0.00019 0.00000 0.00009 0.00009 2.06552 A1 2.09691 -0.00007 0.00000 0.02168 0.02005 2.11696 A2 1.68099 -0.00003 0.00000 -0.00371 -0.00289 1.67810 A3 2.08884 0.00047 0.00000 -0.00160 -0.00163 2.08721 A4 1.65288 -0.00009 0.00000 -0.02620 -0.02751 1.62537 A5 2.03118 -0.00033 0.00000 -0.00913 -0.00789 2.02329 A6 1.71910 -0.00010 0.00000 0.00168 0.00213 1.72123 A7 2.06495 -0.00026 0.00000 -0.00108 -0.00205 2.06289 A8 2.10832 0.00020 0.00000 -0.00384 -0.00337 2.10496 A9 2.09841 0.00003 0.00000 0.00448 0.00499 2.10340 A10 2.06167 0.00036 0.00000 -0.00281 -0.00393 2.05774 A11 2.10009 -0.00004 0.00000 0.00344 0.00398 2.10407 A12 2.10982 -0.00036 0.00000 -0.00185 -0.00131 2.10851 A13 2.09596 -0.00020 0.00000 -0.02218 -0.02375 2.07221 A14 1.68328 0.00049 0.00000 0.02081 0.02154 1.70482 A15 2.09233 -0.00013 0.00000 0.00092 0.00103 2.09335 A16 1.66087 -0.00061 0.00000 0.01066 0.00952 1.67039 A17 2.02492 0.00042 0.00000 0.01414 0.01556 2.04048 A18 1.71828 -0.00010 0.00000 -0.01435 -0.01396 1.70432 A19 1.98038 0.00035 0.00000 0.00287 -0.00264 1.97774 A20 1.87248 0.00005 0.00000 -0.00960 -0.00802 1.86445 A21 1.92468 -0.00028 0.00000 0.00204 0.00377 1.92846 A22 1.90500 -0.00014 0.00000 -0.00431 -0.00279 1.90221 A23 1.91810 -0.00005 0.00000 0.00487 0.00654 1.92464 A24 1.85860 0.00005 0.00000 0.00377 0.00295 1.86155 A25 1.98315 -0.00012 0.00000 -0.00192 -0.00718 1.97597 A26 1.87349 0.00022 0.00000 0.02023 0.02180 1.89529 A27 1.92240 -0.00030 0.00000 -0.01220 -0.01053 1.91187 A28 1.90709 -0.00019 0.00000 -0.00345 -0.00163 1.90547 A29 1.91547 0.00039 0.00000 0.00343 0.00463 1.92010 A30 1.85754 0.00001 0.00000 -0.00605 -0.00678 1.85076 A31 2.03040 -0.00039 0.00000 -0.01143 -0.01087 2.01953 A32 1.90046 0.00040 0.00000 0.00744 0.00571 1.90617 A33 2.35195 -0.00001 0.00000 0.00494 0.00552 2.35746 A34 2.02939 -0.00036 0.00000 0.00014 0.00076 2.03015 A35 1.90293 0.00012 0.00000 0.00266 0.00120 1.90413 A36 2.35085 0.00024 0.00000 -0.00287 -0.00227 2.34859 A37 1.88491 -0.00052 0.00000 -0.00384 -0.00406 1.88084 A38 1.76560 -0.00024 0.00000 -0.01534 -0.01386 1.75174 A39 1.87226 0.00015 0.00000 -0.01087 -0.01311 1.85915 A40 1.52826 -0.00004 0.00000 0.03327 0.03391 1.56217 A41 1.87195 -0.00063 0.00000 -0.00794 -0.00869 1.86327 A42 2.10216 0.00031 0.00000 -0.00418 -0.00358 2.09859 A43 2.20156 0.00041 0.00000 0.00697 0.00702 2.20858 A44 1.74636 -0.00050 0.00000 -0.03109 -0.02956 1.71680 A45 1.88180 -0.00008 0.00000 0.00985 0.00808 1.88988 A46 1.53948 0.00033 0.00000 0.03236 0.03294 1.57241 A47 1.86383 0.00065 0.00000 0.00383 0.00324 1.86707 A48 2.10763 -0.00030 0.00000 0.00168 0.00249 2.11012 A49 2.20280 -0.00030 0.00000 -0.01350 -0.01386 2.18894 D1 0.57962 0.00001 0.00000 -0.02394 -0.02492 0.55470 D2 -2.72405 -0.00018 0.00000 -0.02655 -0.02743 -2.75148 D3 -1.15151 0.00015 0.00000 0.00461 0.00537 -1.14615 D4 1.82801 -0.00004 0.00000 0.00200 0.00285 1.83086 D5 -2.95868 0.00017 0.00000 0.00532 0.00504 -2.95364 D6 0.02084 -0.00002 0.00000 0.00270 0.00252 0.02336 D7 -0.54565 0.00024 0.00000 0.14238 0.14216 -0.40349 D8 1.56492 0.00008 0.00000 0.15095 0.15082 1.71574 D9 -2.70278 0.00006 0.00000 0.14866 0.14924 -2.55353 D10 1.20144 0.00014 0.00000 0.12626 0.12527 1.32671 D11 -2.97118 -0.00002 0.00000 0.13482 0.13392 -2.83725 D12 -0.95569 -0.00004 0.00000 0.13253 0.13235 -0.82334 D13 2.98001 -0.00008 0.00000 0.11270 0.11216 3.09217 D14 -1.19260 -0.00024 0.00000 0.12126 0.12081 -1.07179 D15 0.82289 -0.00026 0.00000 0.11897 0.11924 0.94213 D16 -0.94701 0.00013 0.00000 0.09423 0.09470 -0.85230 D17 1.01139 -0.00062 0.00000 0.07540 0.07536 1.08675 D18 -3.05131 -0.00016 0.00000 0.09274 0.09253 -2.95878 D19 -3.06004 0.00022 0.00000 0.07742 0.07942 -2.98062 D20 -1.10164 -0.00053 0.00000 0.05859 0.06007 -1.04157 D21 1.11885 -0.00007 0.00000 0.07593 0.07724 1.19609 D22 1.17094 0.00059 0.00000 0.09204 0.09278 1.26373 D23 3.12934 -0.00015 0.00000 0.07321 0.07344 -3.08041 D24 -0.93336 0.00030 0.00000 0.09055 0.09061 -0.84275 D25 -0.00324 0.00014 0.00000 -0.02876 -0.02875 -0.03199 D26 2.97669 -0.00010 0.00000 -0.03744 -0.03742 2.93927 D27 -2.98371 0.00032 0.00000 -0.02536 -0.02544 -3.00915 D28 -0.00378 0.00007 0.00000 -0.03405 -0.03410 -0.03789 D29 -0.58399 0.00019 0.00000 -0.02477 -0.02380 -0.60779 D30 1.15772 -0.00027 0.00000 -0.00437 -0.00525 1.15246 D31 2.96621 -0.00012 0.00000 -0.00821 -0.00811 2.95809 D32 2.72021 0.00041 0.00000 -0.01655 -0.01562 2.70459 D33 -1.82127 -0.00005 0.00000 0.00386 0.00292 -1.81835 D34 -0.01278 0.00009 0.00000 0.00001 0.00006 -0.01271 D35 0.56731 0.00010 0.00000 0.14505 0.14482 0.71213 D36 -1.53821 0.00002 0.00000 0.15530 0.15537 -1.38284 D37 2.72761 0.00008 0.00000 0.15513 0.15440 2.88201 D38 -1.18711 -0.00007 0.00000 0.11861 0.11900 -1.06812 D39 2.99056 -0.00015 0.00000 0.12886 0.12955 3.12010 D40 0.97319 -0.00009 0.00000 0.12869 0.12857 1.10177 D41 -2.96772 0.00028 0.00000 0.12652 0.12667 -2.84104 D42 1.20995 0.00020 0.00000 0.13677 0.13722 1.34718 D43 -0.80741 0.00026 0.00000 0.13660 0.13625 -0.67116 D44 0.94193 0.00021 0.00000 0.07363 0.07309 1.01502 D45 -1.00268 -0.00027 0.00000 0.07921 0.07932 -0.92336 D46 3.05268 -0.00006 0.00000 0.07926 0.07919 3.13187 D47 3.05583 -0.00003 0.00000 0.05658 0.05463 3.11046 D48 1.11122 -0.00051 0.00000 0.06216 0.06085 1.17207 D49 -1.11660 -0.00030 0.00000 0.06221 0.06072 -1.05588 D50 -1.18001 0.00025 0.00000 0.07082 0.07005 -1.10996 D51 -3.12462 -0.00023 0.00000 0.07640 0.07628 -3.04834 D52 0.93074 -0.00002 0.00000 0.07645 0.07615 1.00689 D53 -0.01442 0.00003 0.00000 -0.18788 -0.18773 -0.20215 D54 -2.10603 -0.00004 0.00000 -0.20994 -0.20961 -2.31564 D55 2.14648 -0.00016 0.00000 -0.20263 -0.20313 1.94335 D56 2.07264 0.00022 0.00000 -0.20120 -0.20147 1.87117 D57 -0.01897 0.00016 0.00000 -0.22326 -0.22335 -0.24232 D58 -2.04965 0.00003 0.00000 -0.21594 -0.21687 -2.26651 D59 -2.17831 0.00018 0.00000 -0.19639 -0.19580 -2.37411 D60 2.01326 0.00011 0.00000 -0.21845 -0.21768 1.79558 D61 -0.01741 -0.00002 0.00000 -0.21113 -0.21120 -0.22861 D62 -3.08044 -0.00049 0.00000 -0.07282 -0.07332 3.12942 D63 0.03589 -0.00035 0.00000 -0.04147 -0.04208 -0.00618 D64 1.92579 0.00021 0.00000 0.06408 0.06250 1.98829 D65 -0.03284 0.00036 0.00000 0.08513 0.08528 0.05244 D66 -2.72085 0.00010 0.00000 0.09324 0.09341 -2.62744 D67 -1.24768 0.00039 0.00000 0.10331 0.10202 -1.14566 D68 3.07687 0.00054 0.00000 0.12436 0.12480 -3.08151 D69 0.38886 0.00028 0.00000 0.13247 0.13293 0.52179 D70 3.11267 0.00015 0.00000 -0.03497 -0.03443 3.07825 D71 -0.02569 0.00022 0.00000 -0.01518 -0.01478 -0.04047 D72 -1.95352 0.00009 0.00000 0.06906 0.07049 -1.88303 D73 0.00508 0.00002 0.00000 0.06863 0.06861 0.07368 D74 2.69025 0.00007 0.00000 0.04930 0.04908 2.73933 D75 1.19214 0.00018 0.00000 0.09402 0.09521 1.28735 D76 -3.13245 0.00010 0.00000 0.09358 0.09332 -3.03913 D77 -0.44727 0.00016 0.00000 0.07426 0.07379 -0.37348 D78 -0.00478 -0.00007 0.00000 -0.09502 -0.09490 -0.09967 D79 -1.86835 0.00025 0.00000 -0.06563 -0.06622 -1.93458 D80 1.76185 0.00017 0.00000 -0.05049 -0.05143 1.71042 D81 1.88001 -0.00054 0.00000 -0.12042 -0.11951 1.76049 D82 0.01643 -0.00022 0.00000 -0.09103 -0.09084 -0.07441 D83 -2.63655 -0.00030 0.00000 -0.07589 -0.07605 -2.71260 D84 -1.74836 -0.00032 0.00000 -0.13321 -0.13228 -1.88064 D85 2.67124 0.00000 0.00000 -0.10383 -0.10360 2.56764 D86 0.01827 -0.00008 0.00000 -0.08869 -0.08881 -0.07055 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.517500 0.001800 NO RMS Displacement 0.097262 0.001200 NO Predicted change in Energy=-4.829881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964817 1.335656 0.169917 2 6 0 0.893376 0.645508 1.386457 3 6 0 -0.295695 -0.021141 1.699161 4 6 0 -1.349423 0.073903 0.800350 5 6 0 -1.539946 1.348765 0.051943 6 6 0 -0.233870 1.966904 -0.427775 7 6 0 1.845324 -1.289622 -0.464814 8 6 0 -0.172417 -2.284948 -0.130378 9 8 0 1.209412 -2.410062 0.104574 10 8 0 3.057803 -1.244683 -0.332123 11 8 0 -0.870915 -3.214326 0.241432 12 6 0 0.821518 -0.414906 -1.098730 13 6 0 -0.432265 -0.999713 -0.834228 14 1 0 1.936805 1.716562 -0.183387 15 1 0 1.794016 0.499885 2.001670 16 1 0 -0.336268 -0.726602 2.542493 17 1 0 -2.235369 -0.571152 0.920885 18 1 0 -2.048943 2.067060 0.755447 19 1 0 -2.238101 1.196094 -0.812293 20 1 0 -0.227615 3.062993 -0.171770 21 1 0 -0.169819 1.909334 -1.548538 22 1 0 1.082986 0.201780 -1.963105 23 1 0 -1.335206 -0.860942 -1.434345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400492 0.000000 3 C 2.401745 1.398605 0.000000 4 C 2.710198 2.387552 1.388250 0.000000 5 C 2.507574 2.862962 2.477525 1.490532 0.000000 6 C 1.480729 2.511614 2.912044 2.517181 1.522517 7 C 2.840820 2.842206 3.297847 3.696789 4.322982 8 C 3.806869 3.467604 2.913285 2.795670 3.886804 9 O 3.754264 3.328605 3.242684 3.633431 4.657308 10 O 3.360177 3.348296 4.107204 4.737595 5.292710 11 O 4.906869 4.395694 3.557005 3.369541 4.615767 12 C 2.166671 2.702923 3.038324 2.925479 3.164032 13 C 2.900705 3.065211 2.719249 2.160017 2.743648 14 H 1.102122 2.168020 3.398184 3.803336 3.504062 15 H 2.177476 1.100384 2.174827 3.392026 3.954406 16 H 3.402183 2.175116 1.100240 2.168491 3.458153 17 H 3.800139 3.389110 2.161148 1.102508 2.219178 18 H 3.156033 3.328097 2.885318 2.112823 1.126918 19 H 3.353043 3.865720 3.400295 2.156311 1.121442 20 H 2.126579 3.086896 3.607894 3.337384 2.170446 21 H 2.137660 3.367764 3.780229 3.205862 2.180143 22 H 2.418558 3.384142 3.919522 3.683701 3.500824 23 H 3.562135 3.897807 3.406569 2.422395 2.670913 6 7 8 9 10 6 C 0.000000 7 C 3.863855 0.000000 8 C 4.262683 2.274599 0.000000 9 O 4.639427 1.408535 1.407234 0.000000 10 O 4.599843 1.220546 3.399585 2.228309 0.000000 11 O 5.262966 3.403120 1.220609 2.234577 4.432075 12 C 2.690175 1.488340 2.328663 2.362001 2.505431 13 C 3.000897 2.325495 1.488205 2.359139 3.534501 14 H 2.198687 3.020714 4.523683 4.200125 3.169817 15 H 3.488075 3.047705 4.020918 3.522573 3.176046 16 H 4.010978 3.757690 3.098310 3.341648 4.477895 17 H 3.502371 4.369029 2.880628 3.989294 5.480999 18 H 2.168994 5.284096 4.821411 5.575404 6.182986 19 H 2.181500 4.793108 4.104840 5.072509 5.851030 20 H 1.125606 4.829928 5.348386 5.665310 5.419941 21 H 1.124067 3.933011 4.427549 4.826203 4.673867 22 H 2.684588 2.247291 3.334478 3.333616 2.941473 23 H 3.197317 3.352541 2.253930 3.353077 4.545402 11 12 13 14 15 11 O 0.000000 12 C 3.535126 0.000000 13 C 2.500793 1.408522 0.000000 14 H 5.690116 2.573883 3.662545 0.000000 15 H 4.898536 3.375658 3.904796 2.505028 0.000000 16 H 3.430671 3.833553 3.389107 4.308867 2.516917 17 H 3.051190 3.667126 2.552502 4.884678 4.307105 18 H 5.435532 4.223467 3.813897 4.109798 4.333295 19 H 4.736173 3.469674 2.843078 4.253968 4.965990 20 H 6.323710 3.749095 4.121445 2.549063 3.921779 21 H 5.472424 2.566548 3.006937 2.517669 4.295016 22 H 4.510820 1.093532 2.239182 2.488166 4.039043 23 H 2.926126 2.227790 1.093024 4.349078 4.842528 16 17 18 19 20 16 H 0.000000 17 H 2.502071 0.000000 18 H 3.732471 2.649960 0.000000 19 H 4.309096 2.475292 1.803378 0.000000 20 H 4.662623 4.293248 2.273510 2.817381 0.000000 21 H 4.869537 4.064155 2.977303 2.308367 1.797153 22 H 4.814207 4.463889 4.547392 3.652759 3.621201 23 H 4.102580 2.537987 3.725293 2.331001 4.268269 21 22 23 21 H 0.000000 22 H 2.158038 0.000000 23 H 3.007590 2.693811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378641 1.345986 0.170665 2 6 0 -0.888530 0.817961 1.371647 3 6 0 -0.788593 -0.572012 1.490327 4 6 0 -1.218640 -1.347751 0.422372 5 6 0 -2.389060 -0.883166 -0.375101 6 6 0 -2.382615 0.616612 -0.637178 7 6 0 1.424435 1.148811 -0.246645 8 6 0 1.487917 -1.124896 -0.241450 9 8 0 2.137396 0.031254 0.229511 10 8 0 1.860023 2.237882 0.090878 11 8 0 2.019460 -2.190838 0.025225 12 6 0 0.272432 0.682380 -1.065478 13 6 0 0.276102 -0.724928 -1.007143 14 1 0 -1.302120 2.428964 -0.019008 15 1 0 -0.448520 1.477001 2.135127 16 1 0 -0.238448 -1.023603 2.329334 17 1 0 -0.998921 -2.427974 0.403254 18 1 0 -3.311782 -1.148317 0.215002 19 1 0 -2.453351 -1.446445 -1.342684 20 1 0 -3.401497 1.036402 -0.407736 21 1 0 -2.203317 0.815614 -1.728863 22 1 0 -0.105966 1.299071 -1.885429 23 1 0 -0.159955 -1.391087 -1.756000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586883 0.8646667 0.6568765 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 469.3111700165 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.028271 -0.001116 -0.020385 Ang= 4.00 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) = -0.502666842033E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.006139381 -0.007504012 0.008361524 2 6 -0.001098000 0.003927842 -0.005735328 3 6 0.006914043 -0.000001831 0.002604493 4 6 -0.005396427 -0.000101937 -0.003646501 5 6 -0.001738286 0.000331395 -0.000591020 6 6 -0.006088820 0.003025533 -0.002225098 7 6 0.003081192 -0.000946024 0.000210389 8 6 -0.001887897 -0.000470385 0.000361774 9 8 -0.000477067 -0.000453389 -0.000136961 10 8 0.001057651 0.000468994 -0.001213056 11 8 -0.000441096 0.000045808 0.001118454 12 6 0.001157370 0.000636795 0.002175267 13 6 -0.000571378 -0.000625100 -0.002676304 14 1 0.000743731 -0.000279589 0.000230401 15 1 -0.000018775 -0.000116861 -0.000412481 16 1 0.000486695 0.000141570 0.000512865 17 1 -0.000331403 0.000459867 -0.000578015 18 1 -0.000365490 0.000243820 -0.000573942 19 1 0.000645116 -0.000207574 -0.000388940 20 1 -0.000015431 -0.000073753 0.000869963 21 1 -0.000973617 0.001014664 -0.000137834 22 1 -0.000327607 0.000570621 0.001095785 23 1 -0.000493883 -0.000086456 0.000774565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361524 RMS 0.002428564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008394607 RMS 0.001199039 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 --- -0.07695 0.00030 0.00340 0.00712 0.00863 Eigenvalues --- 0.01031 0.01266 0.01439 0.01723 0.01881 Eigenvalues --- 0.01964 0.02575 0.02672 0.02787 0.03214 Eigenvalues --- 0.03302 0.03429 0.03592 0.03659 0.03699 Eigenvalues --- 0.03803 0.03938 0.04083 0.04235 0.04975 Eigenvalues --- 0.05758 0.06532 0.06596 0.06678 0.06954 Eigenvalues --- 0.07881 0.09719 0.09847 0.10009 0.10099 Eigenvalues --- 0.11243 0.13309 0.15059 0.15433 0.17136 Eigenvalues --- 0.25528 0.26037 0.26640 0.27390 0.30242 Eigenvalues --- 0.31042 0.32156 0.32714 0.33125 0.33218 Eigenvalues --- 0.33578 0.34032 0.34267 0.35405 0.35761 Eigenvalues --- 0.37160 0.37301 0.42135 0.46891 0.50810 Eigenvalues --- 0.69927 1.20814 1.21703 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 -0.56904 -0.56027 0.17527 0.13676 -0.13411 D2 R7 D32 R1 D69 1 0.13277 0.12786 -0.11704 0.11677 0.11232 RFO step: Lambda0=1.813479927D-06 Lambda=-1.81239190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03659827 RMS(Int)= 0.00076680 Iteration 2 RMS(Cart)= 0.00095994 RMS(Int)= 0.00017344 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64655 -0.00702 0.00000 -0.02209 -0.02216 2.62438 R2 2.79817 0.00839 0.00000 0.03069 0.03069 2.82887 R3 4.09442 0.00010 0.00000 -0.01032 -0.01030 4.08411 R4 2.08271 0.00049 0.00000 0.00084 0.00084 2.08355 R5 2.64298 -0.00100 0.00000 -0.00160 -0.00176 2.64122 R6 2.07942 -0.00023 0.00000 0.00096 0.00096 2.08039 R7 2.62341 0.00655 0.00000 0.01330 0.01322 2.63663 R8 2.07915 0.00028 0.00000 0.00043 0.00043 2.07958 R9 2.81670 0.00075 0.00000 0.00058 0.00065 2.81735 R10 4.08184 -0.00048 0.00000 -0.00284 -0.00280 4.07904 R11 2.08344 -0.00007 0.00000 -0.00123 -0.00123 2.08220 R12 2.87714 -0.00049 0.00000 -0.00049 -0.00042 2.87672 R13 2.12957 -0.00004 0.00000 -0.00084 -0.00084 2.12873 R14 2.11922 -0.00007 0.00000 0.00029 0.00029 2.11951 R15 2.12709 0.00013 0.00000 -0.00053 -0.00053 2.12656 R16 2.12418 0.00003 0.00000 -0.00236 -0.00236 2.12182 R17 2.66175 0.00153 0.00000 0.00229 0.00255 2.66430 R18 2.30650 0.00094 0.00000 -0.00014 -0.00014 2.30635 R19 2.81255 0.00168 0.00000 0.00542 0.00542 2.81798 R20 2.65929 0.00155 0.00000 0.00385 0.00401 2.66330 R21 2.30662 0.00056 0.00000 0.00000 0.00000 2.30662 R22 2.81230 0.00066 0.00000 -0.00018 -0.00034 2.81196 R23 2.66172 0.00210 0.00000 -0.00494 -0.00512 2.65660 R24 2.06648 -0.00062 0.00000 -0.00042 -0.00042 2.06606 R25 2.06552 -0.00003 0.00000 -0.00085 -0.00085 2.06467 A1 2.11696 -0.00015 0.00000 -0.01184 -0.01201 2.10495 A2 1.67810 -0.00001 0.00000 -0.00460 -0.00429 1.67381 A3 2.08721 -0.00042 0.00000 0.01095 0.01084 2.09805 A4 1.62537 0.00034 0.00000 0.01925 0.01899 1.64437 A5 2.02329 0.00046 0.00000 -0.00411 -0.00394 2.01935 A6 1.72123 -0.00001 0.00000 -0.00086 -0.00079 1.72044 A7 2.06289 0.00147 0.00000 0.00381 0.00370 2.06659 A8 2.10496 -0.00095 0.00000 0.00017 0.00021 2.10516 A9 2.10340 -0.00052 0.00000 -0.00464 -0.00457 2.09883 A10 2.05774 -0.00033 0.00000 0.00348 0.00336 2.06110 A11 2.10407 -0.00049 0.00000 -0.00450 -0.00444 2.09963 A12 2.10851 0.00083 0.00000 0.00153 0.00160 2.11011 A13 2.07221 -0.00045 0.00000 0.00744 0.00726 2.07947 A14 1.70482 -0.00171 0.00000 -0.00835 -0.00819 1.69663 A15 2.09335 0.00131 0.00000 0.00274 0.00269 2.09604 A16 1.67039 0.00189 0.00000 -0.00593 -0.00608 1.66431 A17 2.04048 -0.00083 0.00000 -0.00595 -0.00577 2.03471 A18 1.70432 -0.00022 0.00000 0.00407 0.00408 1.70840 A19 1.97774 -0.00077 0.00000 -0.00178 -0.00249 1.97525 A20 1.86445 0.00034 0.00000 0.00537 0.00560 1.87006 A21 1.92846 0.00050 0.00000 0.00066 0.00085 1.92931 A22 1.90221 -0.00001 0.00000 0.00104 0.00124 1.90345 A23 1.92464 0.00007 0.00000 -0.00436 -0.00414 1.92049 A24 1.86155 -0.00010 0.00000 -0.00053 -0.00064 1.86092 A25 1.97597 0.00009 0.00000 0.00813 0.00738 1.98335 A26 1.89529 -0.00024 0.00000 -0.01385 -0.01365 1.88164 A27 1.91187 0.00081 0.00000 0.00274 0.00300 1.91487 A28 1.90547 0.00018 0.00000 -0.00014 0.00019 1.90566 A29 1.92010 -0.00081 0.00000 -0.00335 -0.00323 1.91687 A30 1.85076 -0.00002 0.00000 0.00621 0.00610 1.85687 A31 2.01953 0.00186 0.00000 0.01263 0.01271 2.03224 A32 1.90617 -0.00134 0.00000 -0.00598 -0.00627 1.89990 A33 2.35746 -0.00052 0.00000 -0.00655 -0.00646 2.35100 A34 2.03015 0.00009 0.00000 -0.00096 -0.00074 2.02941 A35 1.90413 -0.00024 0.00000 -0.00317 -0.00371 1.90042 A36 2.34859 0.00014 0.00000 0.00450 0.00471 2.35330 A37 1.88084 0.00109 0.00000 0.00528 0.00512 1.88597 A38 1.75174 0.00015 0.00000 0.03992 0.04006 1.79180 A39 1.85915 0.00015 0.00000 0.00334 0.00302 1.86217 A40 1.56217 0.00002 0.00000 -0.03008 -0.03016 1.53202 A41 1.86327 0.00081 0.00000 0.00449 0.00394 1.86721 A42 2.09859 -0.00040 0.00000 -0.00225 -0.00175 2.09683 A43 2.20858 -0.00060 0.00000 -0.00601 -0.00607 2.20251 A44 1.71680 0.00037 0.00000 -0.00519 -0.00519 1.71161 A45 1.88988 -0.00025 0.00000 0.00208 0.00227 1.89216 A46 1.57241 -0.00097 0.00000 -0.01824 -0.01834 1.55407 A47 1.86707 -0.00023 0.00000 0.00433 0.00400 1.87107 A48 2.11012 -0.00033 0.00000 -0.00765 -0.00760 2.10252 A49 2.18894 0.00101 0.00000 0.01412 0.01411 2.20306 D1 0.55470 0.00017 0.00000 0.00971 0.00950 0.56420 D2 -2.75148 0.00006 0.00000 0.00475 0.00461 -2.74687 D3 -1.14615 -0.00020 0.00000 -0.00799 -0.00799 -1.15414 D4 1.83086 -0.00030 0.00000 -0.01295 -0.01288 1.81797 D5 -2.95364 -0.00007 0.00000 -0.00689 -0.00709 -2.96074 D6 0.02336 -0.00018 0.00000 -0.01185 -0.01199 0.01137 D7 -0.40349 -0.00074 0.00000 -0.05320 -0.05327 -0.45676 D8 1.71574 -0.00063 0.00000 -0.05784 -0.05789 1.65785 D9 -2.55353 -0.00034 0.00000 -0.05662 -0.05656 -2.61010 D10 1.32671 -0.00055 0.00000 -0.04842 -0.04854 1.27817 D11 -2.83725 -0.00045 0.00000 -0.05306 -0.05316 -2.89041 D12 -0.82334 -0.00016 0.00000 -0.05184 -0.05183 -0.87517 D13 3.09217 -0.00033 0.00000 -0.04026 -0.04045 3.05173 D14 -1.07179 -0.00022 0.00000 -0.04491 -0.04507 -1.11685 D15 0.94213 0.00006 0.00000 -0.04368 -0.04374 0.89839 D16 -0.85230 -0.00022 0.00000 -0.02149 -0.02150 -0.87381 D17 1.08675 0.00076 0.00000 -0.00007 -0.00004 1.08671 D18 -2.95878 0.00016 0.00000 -0.01689 -0.01671 -2.97549 D19 -2.98062 -0.00013 0.00000 -0.01198 -0.01181 -2.99243 D20 -1.04157 0.00086 0.00000 0.00945 0.00965 -1.03191 D21 1.19609 0.00026 0.00000 -0.00737 -0.00701 1.18907 D22 1.26373 -0.00066 0.00000 -0.01147 -0.01150 1.25223 D23 -3.08041 0.00032 0.00000 0.00996 0.00996 -3.07044 D24 -0.84275 -0.00028 0.00000 -0.00686 -0.00671 -0.84946 D25 -0.03199 -0.00020 0.00000 0.01127 0.01122 -0.02077 D26 2.93927 -0.00006 0.00000 0.01485 0.01485 2.95412 D27 -3.00915 -0.00005 0.00000 0.01576 0.01563 -2.99352 D28 -0.03789 0.00008 0.00000 0.01933 0.01926 -0.01862 D29 -0.60779 -0.00054 0.00000 0.00158 0.00174 -0.60605 D30 1.15246 0.00056 0.00000 -0.00841 -0.00845 1.14401 D31 2.95809 -0.00041 0.00000 -0.00804 -0.00800 2.95010 D32 2.70459 -0.00054 0.00000 -0.00139 -0.00131 2.70328 D33 -1.81835 0.00056 0.00000 -0.01138 -0.01149 -1.82984 D34 -0.01271 -0.00041 0.00000 -0.01101 -0.01104 -0.02376 D35 0.71213 -0.00079 0.00000 -0.05001 -0.04998 0.66214 D36 -1.38284 -0.00055 0.00000 -0.05385 -0.05380 -1.43664 D37 2.88201 -0.00088 0.00000 -0.05658 -0.05664 2.82537 D38 -1.06812 0.00019 0.00000 -0.03849 -0.03845 -1.10657 D39 3.12010 0.00043 0.00000 -0.04233 -0.04227 3.07783 D40 1.10177 0.00010 0.00000 -0.04505 -0.04511 1.05666 D41 -2.84104 -0.00040 0.00000 -0.03870 -0.03868 -2.87972 D42 1.34718 -0.00016 0.00000 -0.04255 -0.04250 1.30468 D43 -0.67116 -0.00049 0.00000 -0.04527 -0.04534 -0.71650 D44 1.01502 0.00098 0.00000 0.00659 0.00628 1.02130 D45 -0.92336 0.00115 0.00000 0.00340 0.00341 -0.91996 D46 3.13187 0.00052 0.00000 -0.00481 -0.00484 3.12703 D47 3.11046 0.00059 0.00000 0.01135 0.01092 3.12138 D48 1.17207 0.00076 0.00000 0.00816 0.00805 1.18012 D49 -1.05588 0.00013 0.00000 -0.00005 -0.00019 -1.05607 D50 -1.10996 0.00009 0.00000 0.00477 0.00449 -1.10547 D51 -3.04834 0.00026 0.00000 0.00158 0.00162 -3.04672 D52 1.00689 -0.00037 0.00000 -0.00663 -0.00662 1.00027 D53 -0.20215 0.00016 0.00000 0.06713 0.06711 -0.13504 D54 -2.31564 0.00029 0.00000 0.07949 0.07949 -2.23615 D55 1.94335 0.00067 0.00000 0.07397 0.07386 2.01721 D56 1.87117 0.00010 0.00000 0.07348 0.07344 1.94461 D57 -0.24232 0.00023 0.00000 0.08584 0.08582 -0.15650 D58 -2.26651 0.00061 0.00000 0.08032 0.08018 -2.18633 D59 -2.37411 0.00002 0.00000 0.07096 0.07103 -2.30308 D60 1.79558 0.00015 0.00000 0.08332 0.08341 1.87899 D61 -0.22861 0.00052 0.00000 0.07780 0.07777 -0.15084 D62 3.12942 0.00015 0.00000 0.02131 0.02155 -3.13221 D63 -0.00618 0.00023 0.00000 0.00734 0.00731 0.00113 D64 1.98829 -0.00042 0.00000 -0.02068 -0.02042 1.96787 D65 0.05244 -0.00089 0.00000 -0.04137 -0.04135 0.01110 D66 -2.62744 -0.00040 0.00000 -0.03269 -0.03247 -2.65991 D67 -1.14566 -0.00032 0.00000 -0.03860 -0.03845 -1.18411 D68 -3.08151 -0.00079 0.00000 -0.05929 -0.05938 -3.14089 D69 0.52179 -0.00029 0.00000 -0.05061 -0.05050 0.47129 D70 3.07825 0.00037 0.00000 0.04188 0.04171 3.11996 D71 -0.04047 0.00047 0.00000 0.02821 0.02808 -0.01239 D72 -1.88303 -0.00088 0.00000 -0.05579 -0.05580 -1.93882 D73 0.07368 -0.00107 0.00000 -0.05433 -0.05424 0.01944 D74 2.73933 0.00010 0.00000 -0.02949 -0.02959 2.70974 D75 1.28735 -0.00075 0.00000 -0.07285 -0.07290 1.21445 D76 -3.03913 -0.00094 0.00000 -0.07139 -0.07134 -3.11047 D77 -0.37348 0.00023 0.00000 -0.04655 -0.04669 -0.42017 D78 -0.09967 0.00078 0.00000 0.00524 0.00521 -0.09446 D79 -1.93458 0.00056 0.00000 0.00841 0.00845 -1.92613 D80 1.71042 -0.00019 0.00000 -0.01008 -0.01020 1.70023 D81 1.76049 0.00133 0.00000 0.05300 0.05309 1.81358 D82 -0.07441 0.00111 0.00000 0.05618 0.05633 -0.01809 D83 -2.71260 0.00036 0.00000 0.03769 0.03768 -2.67492 D84 -1.88064 0.00090 0.00000 0.04520 0.04527 -1.83537 D85 2.56764 0.00068 0.00000 0.04837 0.04851 2.61614 D86 -0.07055 -0.00006 0.00000 0.02988 0.02986 -0.04069 Item Value Threshold Converged? Maximum Force 0.008395 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.187986 0.001800 NO RMS Displacement 0.036581 0.001200 NO Predicted change in Energy=-1.042590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970934 1.332832 0.177403 2 6 0 0.893144 0.648056 1.383096 3 6 0 -0.298821 -0.010309 1.698152 4 6 0 -1.357049 0.077703 0.793099 5 6 0 -1.551372 1.339839 0.023710 6 6 0 -0.242286 1.985987 -0.407755 7 6 0 1.862989 -1.323335 -0.498277 8 6 0 -0.170499 -2.280453 -0.104826 9 8 0 1.217864 -2.434406 0.082341 10 8 0 3.081520 -1.306460 -0.431601 11 8 0 -0.876515 -3.178997 0.324187 12 6 0 0.831765 -0.418023 -1.081964 13 6 0 -0.420695 -1.002233 -0.824386 14 1 0 1.940406 1.716554 -0.181115 15 1 0 1.792978 0.490426 1.997441 16 1 0 -0.341232 -0.703832 2.551530 17 1 0 -2.242023 -0.567622 0.913351 18 1 0 -2.111046 2.053344 0.692006 19 1 0 -2.203775 1.159128 -0.870546 20 1 0 -0.239794 3.065178 -0.088849 21 1 0 -0.168935 1.986518 -1.528172 22 1 0 1.082238 0.224578 -1.930288 23 1 0 -1.329591 -0.868125 -1.415692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388763 0.000000 3 C 2.393529 1.397671 0.000000 4 C 2.715499 2.395155 1.395246 0.000000 5 C 2.526993 2.881345 2.489084 1.490875 0.000000 6 C 1.496972 2.507271 2.902281 2.515213 1.522292 7 C 2.882279 2.892498 3.349889 3.741552 4.361517 8 C 3.799783 3.452739 2.901852 2.788381 3.876835 9 O 3.776519 3.361395 3.284421 3.666885 4.681563 10 O 3.433849 3.449963 4.200305 4.807982 5.354801 11 O 4.877624 4.347334 3.501727 3.325190 4.578821 12 C 2.161219 2.686412 3.028778 2.924468 3.161002 13 C 2.897022 3.053293 2.713293 2.158536 2.735507 14 H 1.102568 2.164533 3.395267 3.808955 3.518008 15 H 2.167473 1.100894 2.171620 3.397565 3.975147 16 H 3.392087 2.171756 1.100467 2.175951 3.468560 17 H 3.804791 3.395262 2.168535 1.101854 2.215145 18 H 3.206642 3.387861 2.924920 2.117047 1.126474 19 H 3.347708 3.864065 3.405090 2.157345 1.121597 20 H 2.130205 3.048385 3.557454 3.309244 2.170184 21 H 2.153043 3.375644 3.796493 3.231639 2.176617 22 H 2.383900 3.345684 3.889483 3.659035 3.463787 23 H 3.560137 3.882340 3.390332 2.402936 2.645027 6 7 8 9 10 6 C 0.000000 7 C 3.923263 0.000000 8 C 4.277784 2.281656 0.000000 9 O 4.681037 1.409887 1.409357 0.000000 10 O 4.678511 1.220470 3.410436 2.238216 0.000000 11 O 5.255003 3.409518 1.220611 2.235918 4.443383 12 C 2.717979 1.491209 2.329803 2.360186 2.504734 13 C 3.022395 2.329092 1.488023 2.357573 3.537279 14 H 2.210906 3.057370 4.520820 4.221605 3.240910 15 H 3.487688 3.085974 3.994063 3.543022 3.284720 16 H 4.000286 3.813620 3.093721 3.394490 4.580116 17 H 3.502169 4.406237 2.874315 4.018244 5.540297 18 H 2.169395 5.348990 4.814817 5.620786 6.285978 19 H 2.178373 4.779099 4.068324 5.052633 5.848602 20 H 1.125326 4.883480 5.346104 5.692056 5.500893 21 H 1.122816 4.018026 4.498106 4.905256 4.755169 22 H 2.678626 2.248614 3.343179 3.337554 2.930404 23 H 3.216229 3.352825 2.248674 3.344677 4.540757 11 12 13 14 15 11 O 0.000000 12 C 3.538144 0.000000 13 C 2.503057 1.405811 0.000000 14 H 5.670697 2.568469 3.657923 0.000000 15 H 4.836387 3.351409 3.884724 2.504242 0.000000 16 H 3.372541 3.828823 3.390010 4.304822 2.507612 17 H 3.005164 3.667674 2.554575 4.889584 4.309982 18 H 5.388577 4.232584 3.807004 4.158129 4.403212 19 H 4.691305 3.427332 2.802318 4.237957 4.964528 20 H 6.290130 3.777195 4.137338 2.565263 3.887688 21 H 5.533033 2.642408 3.080800 2.517293 4.303178 22 H 4.528101 1.093310 2.233135 2.453987 4.000360 23 H 2.927898 2.232807 1.092575 4.347140 4.821366 16 17 18 19 20 16 H 0.000000 17 H 2.513005 0.000000 18 H 3.767240 2.633555 0.000000 19 H 4.318599 2.483025 1.802717 0.000000 20 H 4.602970 4.267383 2.266082 2.846278 0.000000 21 H 4.889953 4.096627 2.950500 2.292950 1.800050 22 H 4.793215 4.445737 4.518615 3.576915 3.634237 23 H 4.091784 2.519379 3.686197 2.274014 4.291741 21 22 23 21 H 0.000000 22 H 2.198082 0.000000 23 H 3.083628 2.697356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342406 1.379338 0.220753 2 6 0 -0.875769 0.800252 1.393601 3 6 0 -0.823185 -0.594257 1.471478 4 6 0 -1.267344 -1.330856 0.372907 5 6 0 -2.411207 -0.815365 -0.432422 6 6 0 -2.391603 0.697447 -0.600912 7 6 0 1.491624 1.121778 -0.236926 8 6 0 1.445872 -1.159398 -0.246876 9 8 0 2.159275 -0.034979 0.214670 10 8 0 1.990475 2.192234 0.070999 11 8 0 1.910999 -2.250343 0.041893 12 6 0 0.293303 0.710503 -1.023428 13 6 0 0.258898 -0.694859 -1.014671 14 1 0 -1.238911 2.465013 0.058723 15 1 0 -0.408743 1.417504 2.176451 16 1 0 -0.299731 -1.084374 2.306229 17 1 0 -1.076658 -2.414839 0.320923 18 1 0 -3.355941 -1.113561 0.103770 19 1 0 -2.441471 -1.313526 -1.436862 20 1 0 -3.391461 1.116198 -0.298770 21 1 0 -2.253129 0.958251 -1.684205 22 1 0 -0.095990 1.360959 -1.811264 23 1 0 -0.193063 -1.334426 -1.776514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579196 0.8572308 0.6500377 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 468.5745900623 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.009356 0.000437 0.015859 Ang= -2.11 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) = -0.511010514513E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003148842 0.003677807 -0.005066131 2 6 -0.000418389 -0.001387768 0.003424177 3 6 -0.001474668 0.000002229 -0.001119795 4 6 0.001327061 0.000605012 0.001716384 5 6 0.000975128 -0.000321107 0.000481807 6 6 0.003163449 -0.001114942 0.001293455 7 6 -0.001324308 0.000139331 0.000190129 8 6 0.001126902 -0.000141102 -0.000035162 9 8 0.001165634 0.000214650 0.000065067 10 8 -0.000782441 -0.000537085 0.000078148 11 8 0.000149642 0.000123456 0.000130143 12 6 0.002350952 0.000938344 -0.001363077 13 6 -0.002798061 -0.001788300 0.000328194 14 1 -0.000030488 -0.000256037 0.000206725 15 1 -0.000012454 -0.000091774 0.000126185 16 1 -0.000138191 -0.000042732 -0.000139021 17 1 -0.000180880 -0.000045662 0.000103988 18 1 -0.000294512 0.000030370 -0.000298631 19 1 0.000176060 -0.000357906 -0.000077982 20 1 0.000116422 -0.000205629 0.000417237 21 1 0.000081159 0.000349880 0.000033214 22 1 0.000117585 -0.000049758 -0.000120847 23 1 -0.000146760 0.000258722 -0.000374208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066131 RMS 0.001272317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800544 RMS 0.000548717 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 --- -0.07693 -0.00427 0.00365 0.00727 0.00917 Eigenvalues --- 0.01034 0.01266 0.01437 0.01722 0.01893 Eigenvalues --- 0.01961 0.02576 0.02727 0.02807 0.03209 Eigenvalues --- 0.03326 0.03431 0.03593 0.03672 0.03699 Eigenvalues --- 0.03812 0.03937 0.04082 0.04230 0.04977 Eigenvalues --- 0.05769 0.06532 0.06611 0.06723 0.06954 Eigenvalues --- 0.07885 0.09727 0.09869 0.10021 0.10115 Eigenvalues --- 0.11250 0.13313 0.15106 0.15449 0.17319 Eigenvalues --- 0.25620 0.26105 0.26677 0.27386 0.30384 Eigenvalues --- 0.31045 0.32158 0.32720 0.33125 0.33219 Eigenvalues --- 0.33587 0.34043 0.34265 0.35407 0.35761 Eigenvalues --- 0.37176 0.37316 0.42161 0.47011 0.50842 Eigenvalues --- 0.69952 1.20816 1.21706 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 -0.56934 -0.55994 0.17546 0.13776 -0.13434 D2 R7 D32 R1 D69 1 0.13209 0.12794 -0.11796 0.11639 0.11254 RFO step: Lambda0=4.877879871D-09 Lambda=-4.83240555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07449618 RMS(Int)= 0.00254365 Iteration 2 RMS(Cart)= 0.00347023 RMS(Int)= 0.00060618 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00060617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 0.00351 0.00000 0.04475 0.04487 2.66926 R2 2.82887 -0.00380 0.00000 -0.05301 -0.05307 2.77580 R3 4.08411 0.00056 0.00000 0.01761 0.01777 4.10188 R4 2.08355 -0.00018 0.00000 -0.00142 -0.00142 2.08213 R5 2.64122 -0.00026 0.00000 -0.00379 -0.00318 2.63804 R6 2.08039 0.00007 0.00000 -0.00213 -0.00213 2.07826 R7 2.63663 -0.00196 0.00000 -0.01564 -0.01520 2.62144 R8 2.07958 -0.00008 0.00000 0.00018 0.00018 2.07976 R9 2.81735 -0.00028 0.00000 -0.00257 -0.00275 2.81459 R10 4.07904 0.00054 0.00000 0.02347 0.02312 4.10217 R11 2.08220 0.00018 0.00000 0.00189 0.00189 2.08409 R12 2.87672 0.00057 0.00000 0.00456 0.00427 2.88099 R13 2.12873 -0.00001 0.00000 -0.00040 -0.00040 2.12833 R14 2.11951 0.00002 0.00000 0.00179 0.00179 2.12130 R15 2.12656 -0.00008 0.00000 0.00298 0.00298 2.12954 R16 2.12182 -0.00003 0.00000 0.00083 0.00083 2.12265 R17 2.66430 -0.00084 0.00000 -0.01118 -0.01086 2.65344 R18 2.30635 -0.00078 0.00000 0.00028 0.00028 2.30664 R19 2.81798 -0.00059 0.00000 -0.01274 -0.01281 2.80517 R20 2.66330 0.00008 0.00000 -0.00277 -0.00249 2.66081 R21 2.30662 -0.00013 0.00000 0.00019 0.00019 2.30681 R22 2.81196 0.00049 0.00000 0.00300 0.00285 2.81481 R23 2.65660 0.00172 0.00000 0.03784 0.03715 2.69375 R24 2.06606 0.00009 0.00000 -0.00160 -0.00160 2.06446 R25 2.06467 0.00036 0.00000 0.00066 0.00066 2.06533 A1 2.10495 -0.00026 0.00000 -0.00973 -0.01070 2.09425 A2 1.67381 0.00000 0.00000 0.01327 0.01344 1.68725 A3 2.09805 0.00006 0.00000 -0.02438 -0.02401 2.07404 A4 1.64437 0.00027 0.00000 0.02031 0.01961 1.66398 A5 2.01935 0.00014 0.00000 0.02571 0.02611 2.04546 A6 1.72044 -0.00013 0.00000 -0.01061 -0.01041 1.71003 A7 2.06659 -0.00036 0.00000 -0.00646 -0.00738 2.05921 A8 2.10516 0.00034 0.00000 0.00103 0.00153 2.10669 A9 2.09883 0.00003 0.00000 0.00538 0.00576 2.10458 A10 2.06110 0.00026 0.00000 0.00093 0.00032 2.06142 A11 2.09963 0.00008 0.00000 0.00608 0.00636 2.10598 A12 2.11011 -0.00033 0.00000 -0.00644 -0.00617 2.10394 A13 2.07947 -0.00018 0.00000 0.01360 0.01291 2.09238 A14 1.69663 0.00079 0.00000 -0.00218 -0.00264 1.69400 A15 2.09604 -0.00035 0.00000 -0.00339 -0.00323 2.09281 A16 1.66431 -0.00058 0.00000 -0.00734 -0.00760 1.65671 A17 2.03471 0.00051 0.00000 -0.00308 -0.00267 2.03204 A18 1.70840 -0.00018 0.00000 -0.00808 -0.00752 1.70088 A19 1.97525 0.00047 0.00000 0.01718 0.01418 1.98943 A20 1.87006 -0.00018 0.00000 0.00342 0.00396 1.87401 A21 1.92931 -0.00018 0.00000 -0.01247 -0.01122 1.91809 A22 1.90345 -0.00011 0.00000 -0.00387 -0.00289 1.90056 A23 1.92049 -0.00008 0.00000 -0.00195 -0.00121 1.91928 A24 1.86092 0.00006 0.00000 -0.00326 -0.00372 1.85720 A25 1.98335 0.00005 0.00000 -0.00198 -0.00483 1.97852 A26 1.88164 -0.00002 0.00000 -0.00280 -0.00170 1.87994 A27 1.91487 -0.00016 0.00000 0.01238 0.01297 1.92784 A28 1.90566 -0.00010 0.00000 -0.00400 -0.00341 1.90225 A29 1.91687 0.00019 0.00000 -0.00186 -0.00079 1.91608 A30 1.85687 0.00004 0.00000 -0.00187 -0.00231 1.85456 A31 2.03224 -0.00108 0.00000 -0.02092 -0.02078 2.01146 A32 1.89990 0.00097 0.00000 0.01618 0.01590 1.91580 A33 2.35100 0.00011 0.00000 0.00467 0.00479 2.35579 A34 2.02941 -0.00020 0.00000 -0.00826 -0.00813 2.02128 A35 1.90042 0.00016 0.00000 0.01093 0.01049 1.91091 A36 2.35330 0.00004 0.00000 -0.00248 -0.00234 2.35096 A37 1.88597 -0.00017 0.00000 -0.00619 -0.00609 1.87988 A38 1.79180 0.00044 0.00000 -0.05021 -0.04909 1.74272 A39 1.86217 -0.00030 0.00000 0.01602 0.01401 1.87618 A40 1.53202 -0.00004 0.00000 0.01998 0.02032 1.55234 A41 1.86721 -0.00054 0.00000 -0.00703 -0.00701 1.86020 A42 2.09683 0.00016 0.00000 0.00556 0.00577 2.10260 A43 2.20251 0.00038 0.00000 0.00651 0.00632 2.20882 A44 1.71161 0.00014 0.00000 0.03453 0.03498 1.74659 A45 1.89216 -0.00019 0.00000 -0.02310 -0.02478 1.86738 A46 1.55407 0.00025 0.00000 0.00740 0.00740 1.56147 A47 1.87107 -0.00041 0.00000 -0.01357 -0.01317 1.85790 A48 2.10252 0.00059 0.00000 0.02853 0.02803 2.13055 A49 2.20306 -0.00023 0.00000 -0.02097 -0.02090 2.18216 D1 0.56420 0.00017 0.00000 0.03223 0.03207 0.59627 D2 -2.74687 0.00016 0.00000 0.03242 0.03196 -2.71492 D3 -1.15414 -0.00009 0.00000 0.00204 0.00301 -1.15113 D4 1.81797 -0.00010 0.00000 0.00223 0.00290 1.82087 D5 -2.96074 0.00004 0.00000 0.01233 0.01299 -2.94775 D6 0.01137 0.00003 0.00000 0.01251 0.01288 0.02425 D7 -0.45676 -0.00001 0.00000 -0.11056 -0.11014 -0.56690 D8 1.65785 -0.00012 0.00000 -0.11886 -0.11869 1.53915 D9 -2.61010 -0.00017 0.00000 -0.11611 -0.11551 -2.72561 D10 1.27817 0.00011 0.00000 -0.08422 -0.08446 1.19371 D11 -2.89041 0.00001 0.00000 -0.09253 -0.09301 -2.98342 D12 -0.87517 -0.00005 0.00000 -0.08977 -0.08983 -0.96500 D13 3.05173 0.00013 0.00000 -0.08138 -0.08103 2.97070 D14 -1.11685 0.00002 0.00000 -0.08969 -0.08958 -1.20643 D15 0.89839 -0.00004 0.00000 -0.08693 -0.08640 0.81199 D16 -0.87381 0.00006 0.00000 -0.06308 -0.06322 -0.93703 D17 1.08671 -0.00047 0.00000 -0.08590 -0.08634 1.00036 D18 -2.97549 -0.00014 0.00000 -0.06918 -0.06933 -3.04482 D19 -2.99243 0.00028 0.00000 -0.05854 -0.05804 -3.05047 D20 -1.03191 -0.00025 0.00000 -0.08136 -0.08117 -1.11308 D21 1.18907 0.00008 0.00000 -0.06465 -0.06416 1.12492 D22 1.25223 0.00009 0.00000 -0.08737 -0.08711 1.16512 D23 -3.07044 -0.00043 0.00000 -0.11018 -0.11023 3.10251 D24 -0.84946 -0.00010 0.00000 -0.09347 -0.09322 -0.94267 D25 -0.02077 0.00006 0.00000 0.01651 0.01670 -0.00407 D26 2.95412 0.00010 0.00000 0.01968 0.01955 2.97367 D27 -2.99352 0.00004 0.00000 0.01675 0.01723 -2.97629 D28 -0.01862 0.00008 0.00000 0.01992 0.02008 0.00146 D29 -0.60605 0.00028 0.00000 0.02551 0.02557 -0.58048 D30 1.14401 0.00003 0.00000 0.01878 0.01802 1.16204 D31 2.95010 0.00022 0.00000 0.00691 0.00663 2.95672 D32 2.70328 0.00020 0.00000 0.02107 0.02147 2.72476 D33 -1.82984 -0.00005 0.00000 0.01433 0.01393 -1.81591 D34 -0.02376 0.00013 0.00000 0.00246 0.00253 -0.02122 D35 0.66214 0.00010 0.00000 -0.10032 -0.10044 0.56171 D36 -1.43664 0.00007 0.00000 -0.10823 -0.10830 -1.54494 D37 2.82537 0.00020 0.00000 -0.09976 -0.10025 2.72512 D38 -1.10657 -0.00044 0.00000 -0.09629 -0.09547 -1.20203 D39 3.07783 -0.00047 0.00000 -0.10420 -0.10333 2.97450 D40 1.05666 -0.00034 0.00000 -0.09573 -0.09528 0.96138 D41 -2.87972 -0.00003 0.00000 -0.08261 -0.08244 -2.96216 D42 1.30468 -0.00006 0.00000 -0.09052 -0.09030 1.21438 D43 -0.71650 0.00007 0.00000 -0.08205 -0.08225 -0.79875 D44 1.02130 -0.00082 0.00000 -0.10372 -0.10388 0.91742 D45 -0.91996 -0.00037 0.00000 -0.09666 -0.09635 -1.01631 D46 3.12703 -0.00018 0.00000 -0.07147 -0.07116 3.05587 D47 3.12138 -0.00098 0.00000 -0.09166 -0.09265 3.02873 D48 1.18012 -0.00053 0.00000 -0.08460 -0.08512 1.09500 D49 -1.05607 -0.00034 0.00000 -0.05942 -0.05993 -1.11600 D50 -1.10547 -0.00061 0.00000 -0.09778 -0.09818 -1.20365 D51 -3.04672 -0.00016 0.00000 -0.09072 -0.09066 -3.13738 D52 1.00027 0.00003 0.00000 -0.06554 -0.06546 0.93480 D53 -0.13504 0.00023 0.00000 0.13901 0.13956 0.00452 D54 -2.23615 0.00030 0.00000 0.14674 0.14727 -2.08888 D55 2.01721 0.00020 0.00000 0.15235 0.15243 2.16964 D56 1.94461 0.00023 0.00000 0.15158 0.15166 2.09627 D57 -0.15650 0.00029 0.00000 0.15931 0.15937 0.00287 D58 -2.18633 0.00020 0.00000 0.16491 0.16454 -2.02179 D59 -2.30308 0.00018 0.00000 0.14428 0.14483 -2.15825 D60 1.87899 0.00025 0.00000 0.15201 0.15254 2.03154 D61 -0.15084 0.00015 0.00000 0.15761 0.15771 0.00688 D62 -3.13221 -0.00003 0.00000 0.01924 0.01883 -3.11339 D63 0.00113 -0.00005 0.00000 0.01205 0.01189 0.01302 D64 1.96787 -0.00027 0.00000 -0.02539 -0.02628 1.94159 D65 0.01110 0.00008 0.00000 -0.01943 -0.01942 -0.00832 D66 -2.65991 -0.00001 0.00000 -0.03033 -0.03038 -2.69029 D67 -1.18411 -0.00030 0.00000 -0.03461 -0.03531 -1.21942 D68 -3.14089 0.00005 0.00000 -0.02866 -0.02844 3.11386 D69 0.47129 -0.00003 0.00000 -0.03955 -0.03940 0.43189 D70 3.11996 0.00010 0.00000 0.01591 0.01648 3.13644 D71 -0.01239 -0.00001 0.00000 -0.00078 -0.00031 -0.01269 D72 -1.93882 0.00032 0.00000 0.00360 0.00518 -1.93364 D73 0.01944 0.00005 0.00000 -0.01167 -0.01194 0.00750 D74 2.70974 -0.00016 0.00000 -0.03088 -0.03128 2.67846 D75 1.21445 0.00019 0.00000 -0.01749 -0.01606 1.19839 D76 -3.11047 -0.00008 0.00000 -0.03276 -0.03318 3.13954 D77 -0.42017 -0.00029 0.00000 -0.05196 -0.05252 -0.47269 D78 -0.09446 -0.00030 0.00000 0.09515 0.09479 0.00034 D79 -1.92613 -0.00020 0.00000 0.07135 0.07093 -1.85520 D80 1.70023 -0.00025 0.00000 0.07529 0.07460 1.77483 D81 1.81358 -0.00017 0.00000 0.04237 0.04241 1.85599 D82 -0.01809 -0.00007 0.00000 0.01857 0.01855 0.00046 D83 -2.67492 -0.00011 0.00000 0.02252 0.02222 -2.65270 D84 -1.83537 -0.00018 0.00000 0.05342 0.05369 -1.78168 D85 2.61614 -0.00008 0.00000 0.02962 0.02983 2.64597 D86 -0.04069 -0.00013 0.00000 0.03356 0.03350 -0.00718 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.291977 0.001800 NO RMS Displacement 0.074361 0.001200 NO Predicted change in Energy=-2.518193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973354 1.308816 0.173946 2 6 0 0.873797 0.611162 1.398099 3 6 0 -0.340355 -0.006552 1.703139 4 6 0 -1.378190 0.105053 0.789476 5 6 0 -1.520061 1.344119 -0.024745 6 6 0 -0.195175 2.017607 -0.364377 7 6 0 1.848536 -1.281162 -0.563395 8 6 0 -0.116142 -2.296640 -0.047810 9 8 0 1.282590 -2.391969 0.082692 10 8 0 3.068543 -1.242653 -0.560019 11 8 0 -0.760249 -3.199939 0.461416 12 6 0 0.773214 -0.422438 -1.120004 13 6 0 -0.461858 -1.057367 -0.798406 14 1 0 1.966191 1.641828 -0.168657 15 1 0 1.767069 0.422779 2.011341 16 1 0 -0.422312 -0.689790 2.562034 17 1 0 -2.286084 -0.509193 0.910794 18 1 0 -2.154180 2.063709 0.565639 19 1 0 -2.088373 1.119527 -0.966386 20 1 0 -0.192456 3.059229 0.065658 21 1 0 -0.103603 2.136711 -1.477541 22 1 0 0.968681 0.222756 -1.979654 23 1 0 -1.382732 -0.969243 -1.380396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412509 0.000000 3 C 2.407167 1.395989 0.000000 4 C 2.712505 2.387051 1.387205 0.000000 5 C 2.501568 2.879630 2.490302 1.489418 0.000000 6 C 1.468890 2.495418 2.897054 2.527600 1.524552 7 C 2.831537 2.894557 3.398977 3.763458 4.304613 8 C 3.772995 3.394987 2.891468 2.839355 3.902133 9 O 3.714803 3.303967 3.309079 3.716774 4.671696 10 O 3.382088 3.476746 4.274390 4.838479 5.294638 11 O 4.839100 4.251114 3.451942 3.378231 4.632724 12 C 2.170623 2.723837 3.063190 2.924534 3.095065 13 C 2.933279 3.064735 2.716008 2.170773 2.735961 14 H 1.101816 2.170327 3.397194 3.803233 3.501899 15 H 2.188850 1.099768 2.172683 3.389183 3.974889 16 H 3.412517 2.174194 1.100560 2.165050 3.468900 17 H 3.804213 3.387847 2.160166 1.102854 2.212869 18 H 3.241104 3.459990 2.978230 2.118631 1.126263 19 H 3.272668 3.824091 3.383783 2.148620 1.122545 20 H 2.105893 2.984179 3.478826 3.264511 2.170785 21 H 2.138377 3.398811 3.842702 3.300238 2.178342 22 H 2.411958 3.401334 3.915241 3.631767 3.357523 23 H 3.627213 3.912753 3.394335 2.421256 2.684827 6 7 8 9 10 6 C 0.000000 7 C 3.885645 0.000000 8 C 4.326567 2.270900 0.000000 9 O 4.672046 1.404142 1.408038 0.000000 10 O 4.617297 1.220619 3.393445 2.218926 0.000000 11 O 5.312629 3.396719 1.220710 2.229223 4.419722 12 C 2.731770 1.484432 2.335206 2.363259 2.500974 13 C 3.116884 2.333075 1.489534 2.366557 3.543288 14 H 2.202503 2.951869 4.456707 4.099024 3.112647 15 H 3.469571 3.088579 3.896386 3.446333 3.328572 16 H 3.993179 3.908296 3.080096 3.457056 4.715818 17 H 3.518903 4.456933 2.970275 4.118984 5.601186 18 H 2.169045 5.337098 4.852067 5.647804 6.282991 19 H 2.180174 4.628710 4.050144 4.979413 5.686722 20 H 1.126904 4.837390 5.357614 5.647265 5.434315 21 H 1.123256 4.040837 4.658207 4.986462 4.724877 22 H 2.680517 2.245373 3.355028 3.344935 2.927833 23 H 3.371032 3.347518 2.267601 3.356890 4.534492 11 12 13 14 15 11 O 0.000000 12 C 3.544984 0.000000 13 C 2.503358 1.425469 0.000000 14 H 5.592242 2.566992 3.684788 0.000000 15 H 4.681206 3.392266 3.879901 2.505618 0.000000 16 H 3.290538 3.880485 3.380715 4.312547 2.516835 17 H 3.125736 3.673005 2.559230 4.886097 4.302072 18 H 5.446090 4.194276 3.803379 4.206499 4.489867 19 H 4.739232 3.254217 2.722615 4.165172 4.921052 20 H 6.297316 3.802672 4.214919 2.593007 3.817891 21 H 5.715818 2.728715 3.285074 2.498426 4.313847 22 H 4.545642 1.092465 2.253997 2.507689 4.074982 23 H 2.959014 2.239397 1.092925 4.416026 4.833514 16 17 18 19 20 16 H 0.000000 17 H 2.496568 0.000000 18 H 3.816637 2.599299 0.000000 19 H 4.301062 2.493116 1.800808 0.000000 20 H 4.509974 4.222696 2.255970 2.902078 0.000000 21 H 4.940532 4.179495 2.895649 2.288068 1.800110 22 H 4.836789 4.414060 4.429434 3.343125 3.684714 23 H 4.067340 2.505443 3.685239 2.243278 4.442569 21 22 23 21 H 0.000000 22 H 2.250585 0.000000 23 H 3.360441 2.703537 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316656 1.347447 0.300617 2 6 0 -0.848417 0.668912 1.447580 3 6 0 -0.842824 -0.726903 1.426234 4 6 0 -1.301529 -1.364959 0.283075 5 6 0 -2.398522 -0.754223 -0.518159 6 6 0 -2.403477 0.770229 -0.501428 7 6 0 1.455363 1.143042 -0.239506 8 6 0 1.476638 -1.127718 -0.253061 9 8 0 2.149587 0.013676 0.223311 10 8 0 1.943477 2.217774 0.071311 11 8 0 1.963874 -2.201890 0.061404 12 6 0 0.275522 0.716747 -1.033097 13 6 0 0.286045 -0.708642 -1.043993 14 1 0 -1.157777 2.435109 0.224812 15 1 0 -0.354264 1.218061 2.262281 16 1 0 -0.345412 -1.298475 2.224431 17 1 0 -1.150361 -2.450566 0.161036 18 1 0 -3.372800 -1.126782 -0.093362 19 1 0 -2.351224 -1.125804 -1.576364 20 1 0 -3.378888 1.129011 -0.065810 21 1 0 -2.365839 1.162102 -1.553438 22 1 0 -0.138975 1.370302 -1.804160 23 1 0 -0.132820 -1.333026 -1.837203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599771 0.8565116 0.6517108 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 468.5831431032 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.019237 0.000036 -0.004000 Ang= -2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502379716355E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011851777 -0.019154480 0.020574702 2 6 0.000580911 0.007386052 -0.014208330 3 6 0.007235174 0.000595021 0.003831592 4 6 -0.005253220 -0.001570954 -0.006968495 5 6 -0.002454769 0.001236872 -0.001083843 6 6 -0.012022714 0.005554195 -0.004920945 7 6 0.004938960 0.000324715 -0.001202677 8 6 -0.003454440 0.000494283 0.000865648 9 8 -0.004177135 -0.001150275 0.000323140 10 8 0.003223020 0.002342658 -0.000780623 11 8 -0.001234091 -0.000659139 -0.000429652 12 6 -0.013309716 -0.004218803 0.005949198 13 6 0.014575641 0.008543957 -0.002254815 14 1 0.000328741 0.000204821 -0.000600882 15 1 0.000079959 0.000387213 -0.000545900 16 1 0.000677049 -0.000050418 0.000425999 17 1 -0.000176302 0.000403038 -0.000298877 18 1 -0.000105540 0.000028656 -0.000022131 19 1 0.000155607 0.000164044 -0.000149062 20 1 -0.000399917 0.000451024 -0.000054986 21 1 -0.000112253 0.000154696 -0.000215623 22 1 -0.001140401 -0.000150917 0.000226783 23 1 0.000193659 -0.001316259 0.001539782 ------------------------------------------------------------------- Cartesian Forces: Max 0.020574702 RMS 0.005578144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016059953 RMS 0.002350945 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 8 9 10 11 12 15 17 18 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 --- -0.07744 -0.00351 0.00136 0.00415 0.00837 Eigenvalues --- 0.01030 0.01229 0.01376 0.01596 0.01876 Eigenvalues --- 0.01979 0.02535 0.02620 0.02782 0.03224 Eigenvalues --- 0.03299 0.03466 0.03590 0.03626 0.03685 Eigenvalues --- 0.03820 0.03975 0.04074 0.04236 0.05010 Eigenvalues --- 0.05724 0.06522 0.06608 0.06949 0.07104 Eigenvalues --- 0.07862 0.09857 0.09893 0.10038 0.10132 Eigenvalues --- 0.11254 0.13367 0.15186 0.15552 0.19743 Eigenvalues --- 0.26060 0.26574 0.27375 0.27990 0.31064 Eigenvalues --- 0.31984 0.32583 0.33084 0.33133 0.33336 Eigenvalues --- 0.33649 0.34189 0.34804 0.35405 0.35770 Eigenvalues --- 0.37230 0.37520 0.42256 0.49358 0.51362 Eigenvalues --- 0.70196 1.20849 1.21793 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D85 D2 1 0.58098 0.54141 -0.14801 0.14572 -0.13254 D83 R7 D69 D84 D1 1 -0.12939 -0.12893 -0.12669 0.11969 -0.11815 RFO step: Lambda0=2.630176887D-06 Lambda=-4.07548396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.06404368 RMS(Int)= 0.00241360 Iteration 2 RMS(Cart)= 0.00303734 RMS(Int)= 0.00096174 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00096174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.01606 0.00000 -0.04284 -0.04271 2.62655 R2 2.77580 0.01461 0.00000 0.05029 0.04974 2.82554 R3 4.10188 -0.00253 0.00000 -0.09154 -0.09059 4.01129 R4 2.08213 0.00054 0.00000 0.00371 0.00371 2.08584 R5 2.63804 -0.00028 0.00000 0.01286 0.01303 2.65107 R6 2.07826 -0.00031 0.00000 0.00041 0.00041 2.07867 R7 2.62144 0.00781 0.00000 0.00324 0.00329 2.62473 R8 2.07976 0.00031 0.00000 -0.00120 -0.00120 2.07856 R9 2.81459 0.00011 0.00000 -0.00388 -0.00391 2.81068 R10 4.10217 -0.00234 0.00000 0.13815 0.13754 4.23970 R11 2.08409 -0.00011 0.00000 -0.00467 -0.00467 2.07943 R12 2.88099 -0.00277 0.00000 -0.00668 -0.00741 2.87358 R13 2.12833 0.00007 0.00000 0.00155 0.00155 2.12988 R14 2.12130 0.00001 0.00000 -0.00085 -0.00085 2.12045 R15 2.12954 0.00039 0.00000 -0.00102 -0.00102 2.12852 R16 2.12265 0.00022 0.00000 -0.00266 -0.00266 2.11999 R17 2.65344 0.00318 0.00000 0.00882 0.00929 2.66274 R18 2.30664 0.00329 0.00000 0.00120 0.00120 2.30784 R19 2.80517 0.00199 0.00000 0.02588 0.02563 2.83080 R20 2.66081 -0.00033 0.00000 0.00489 0.00545 2.66626 R21 2.30681 0.00096 0.00000 0.00070 0.00070 2.30751 R22 2.81481 -0.00137 0.00000 -0.00767 -0.00781 2.80700 R23 2.69375 -0.01035 0.00000 -0.06174 -0.06177 2.63198 R24 2.06446 -0.00047 0.00000 0.00444 0.00444 2.06889 R25 2.06533 -0.00109 0.00000 -0.00431 -0.00431 2.06102 A1 2.09425 0.00125 0.00000 -0.00927 -0.00949 2.08476 A2 1.68725 0.00038 0.00000 0.04961 0.04944 1.73670 A3 2.07404 -0.00039 0.00000 -0.02920 -0.02930 2.04474 A4 1.66398 -0.00122 0.00000 -0.00873 -0.00837 1.65560 A5 2.04546 -0.00079 0.00000 0.02366 0.02319 2.06865 A6 1.71003 0.00068 0.00000 -0.00375 -0.00315 1.70689 A7 2.05921 0.00146 0.00000 0.00786 0.00756 2.06678 A8 2.10669 -0.00139 0.00000 -0.00952 -0.00962 2.09706 A9 2.10458 -0.00008 0.00000 -0.00295 -0.00309 2.10150 A10 2.06142 -0.00095 0.00000 -0.01377 -0.01420 2.04722 A11 2.10598 -0.00043 0.00000 -0.00133 -0.00177 2.10422 A12 2.10394 0.00130 0.00000 0.00889 0.00878 2.11272 A13 2.09238 0.00052 0.00000 0.01033 0.01032 2.10270 A14 1.69400 -0.00327 0.00000 -0.02288 -0.02324 1.67075 A15 2.09281 0.00161 0.00000 0.04670 0.04448 2.13729 A16 1.65671 0.00232 0.00000 0.00369 0.00307 1.65978 A17 2.03204 -0.00202 0.00000 -0.02218 -0.02446 2.00758 A18 1.70088 0.00072 0.00000 -0.07254 -0.07114 1.62974 A19 1.98943 -0.00204 0.00000 0.00041 0.00065 1.99008 A20 1.87401 0.00098 0.00000 0.00152 0.00153 1.87554 A21 1.91809 0.00043 0.00000 -0.00599 -0.00625 1.91184 A22 1.90056 0.00054 0.00000 -0.01304 -0.01317 1.88739 A23 1.91928 0.00051 0.00000 0.01711 0.01712 1.93640 A24 1.85720 -0.00032 0.00000 -0.00068 -0.00059 1.85661 A25 1.97852 -0.00034 0.00000 -0.01259 -0.01288 1.96564 A26 1.87994 0.00002 0.00000 0.00332 0.00322 1.88316 A27 1.92784 0.00058 0.00000 0.00981 0.01002 1.93786 A28 1.90225 0.00059 0.00000 -0.00323 -0.00315 1.89909 A29 1.91608 -0.00068 0.00000 0.00444 0.00457 1.92065 A30 1.85456 -0.00014 0.00000 -0.00130 -0.00136 1.85320 A31 2.01146 0.00444 0.00000 0.02690 0.02729 2.03875 A32 1.91580 -0.00354 0.00000 -0.01514 -0.01597 1.89983 A33 2.35579 -0.00090 0.00000 -0.01161 -0.01121 2.34458 A34 2.02128 0.00130 0.00000 0.00967 0.00995 2.03123 A35 1.91091 -0.00055 0.00000 -0.00356 -0.00425 1.90666 A36 2.35096 -0.00075 0.00000 -0.00598 -0.00570 2.34526 A37 1.87988 -0.00035 0.00000 -0.00433 -0.00438 1.87550 A38 1.74272 -0.00284 0.00000 -0.14630 -0.14506 1.59766 A39 1.87618 0.00145 0.00000 0.04439 0.04217 1.91835 A40 1.55234 0.00082 0.00000 0.09442 0.09135 1.64369 A41 1.86020 0.00263 0.00000 0.00795 0.00823 1.86843 A42 2.10260 -0.00095 0.00000 -0.03061 -0.02705 2.07555 A43 2.20882 -0.00166 0.00000 0.01441 0.01011 2.21893 A44 1.74659 -0.00062 0.00000 0.00641 0.00714 1.75373 A45 1.86738 0.00076 0.00000 -0.03697 -0.03766 1.82972 A46 1.56147 -0.00104 0.00000 -0.00511 -0.00527 1.55620 A47 1.85790 0.00180 0.00000 0.01466 0.01366 1.87155 A48 2.13055 -0.00230 0.00000 0.00797 0.00831 2.13886 A49 2.18216 0.00085 0.00000 -0.00471 -0.00475 2.17741 D1 0.59627 -0.00028 0.00000 0.04123 0.04165 0.63791 D2 -2.71492 -0.00039 0.00000 0.01046 0.01024 -2.70468 D3 -1.15113 0.00065 0.00000 0.02343 0.02386 -1.12727 D4 1.82087 0.00054 0.00000 -0.00734 -0.00755 1.81333 D5 -2.94775 -0.00028 0.00000 0.00565 0.00682 -2.94093 D6 0.02425 -0.00038 0.00000 -0.02512 -0.02459 -0.00033 D7 -0.56690 -0.00098 0.00000 -0.03899 -0.03904 -0.60594 D8 1.53915 -0.00043 0.00000 -0.04865 -0.04880 1.49036 D9 -2.72561 -0.00028 0.00000 -0.04309 -0.04317 -2.76878 D10 1.19371 -0.00101 0.00000 0.01200 0.01179 1.20550 D11 -2.98342 -0.00047 0.00000 0.00234 0.00203 -2.98140 D12 -0.96500 -0.00031 0.00000 0.00790 0.00766 -0.95734 D13 2.97070 -0.00106 0.00000 0.00777 0.00815 2.97885 D14 -1.20643 -0.00052 0.00000 -0.00189 -0.00161 -1.20804 D15 0.81199 -0.00036 0.00000 0.00367 0.00402 0.81601 D16 -0.93703 -0.00094 0.00000 -0.04180 -0.04229 -0.97931 D17 1.00036 0.00123 0.00000 -0.07864 -0.08130 0.91906 D18 -3.04482 0.00010 0.00000 -0.01669 -0.01396 -3.05879 D19 -3.05047 -0.00206 0.00000 -0.03955 -0.04007 -3.09054 D20 -1.11308 0.00012 0.00000 -0.07638 -0.07909 -1.19217 D21 1.12492 -0.00102 0.00000 -0.01444 -0.01175 1.11317 D22 1.16512 -0.00111 0.00000 -0.06131 -0.06155 1.10357 D23 3.10251 0.00106 0.00000 -0.09815 -0.10056 3.00195 D24 -0.94267 -0.00007 0.00000 -0.03620 -0.03322 -0.97590 D25 -0.00407 -0.00019 0.00000 -0.02830 -0.02870 -0.03277 D26 2.97367 -0.00063 0.00000 -0.07005 -0.07107 2.90261 D27 -2.97629 0.00005 0.00000 0.00310 0.00345 -2.97284 D28 0.00146 -0.00039 0.00000 -0.03865 -0.03892 -0.03746 D29 -0.58048 -0.00125 0.00000 0.00647 0.00644 -0.57405 D30 1.16204 -0.00038 0.00000 -0.00071 -0.00192 1.16012 D31 2.95672 -0.00114 0.00000 -0.08856 -0.09145 2.86528 D32 2.72476 -0.00064 0.00000 0.04916 0.05006 2.77482 D33 -1.81591 0.00023 0.00000 0.04199 0.04171 -1.77420 D34 -0.02122 -0.00053 0.00000 -0.04586 -0.04782 -0.06904 D35 0.56171 -0.00089 0.00000 -0.00761 -0.00759 0.55412 D36 -1.54494 -0.00098 0.00000 0.00751 0.00752 -1.53742 D37 2.72512 -0.00137 0.00000 0.01058 0.01061 2.73573 D38 -1.20203 0.00143 0.00000 0.01488 0.01580 -1.18624 D39 2.97450 0.00134 0.00000 0.03000 0.03091 3.00541 D40 0.96138 0.00095 0.00000 0.03307 0.03400 0.99537 D41 -2.96216 -0.00022 0.00000 0.09910 0.09799 -2.86417 D42 1.21438 -0.00032 0.00000 0.11422 0.11310 1.32748 D43 -0.79875 -0.00070 0.00000 0.11729 0.11619 -0.68256 D44 0.91742 0.00322 0.00000 -0.06301 -0.06301 0.85441 D45 -1.01631 0.00127 0.00000 -0.07019 -0.06906 -1.08537 D46 3.05587 0.00059 0.00000 -0.05526 -0.05489 3.00098 D47 3.02873 0.00364 0.00000 -0.05571 -0.05587 2.97286 D48 1.09500 0.00169 0.00000 -0.06289 -0.06191 1.03309 D49 -1.11600 0.00101 0.00000 -0.04797 -0.04775 -1.16375 D50 -1.20365 0.00214 0.00000 -0.08966 -0.09060 -1.29424 D51 -3.13738 0.00019 0.00000 -0.09684 -0.09664 3.04917 D52 0.93480 -0.00049 0.00000 -0.08191 -0.08247 0.85233 D53 0.00452 -0.00052 0.00000 0.02235 0.02212 0.02663 D54 -2.08888 -0.00074 0.00000 0.02853 0.02843 -2.06045 D55 2.16964 -0.00053 0.00000 0.02945 0.02932 2.19896 D56 2.09627 -0.00021 0.00000 0.01531 0.01521 2.11148 D57 0.00287 -0.00043 0.00000 0.02149 0.02153 0.02440 D58 -2.02179 -0.00023 0.00000 0.02240 0.02242 -1.99937 D59 -2.15825 0.00001 0.00000 0.01660 0.01640 -2.14185 D60 2.03154 -0.00021 0.00000 0.02278 0.02271 2.05425 D61 0.00688 -0.00001 0.00000 0.02369 0.02360 0.03048 D62 -3.11339 0.00016 0.00000 0.00343 0.00376 -3.10963 D63 0.01302 0.00019 0.00000 0.01174 0.01214 0.02516 D64 1.94159 0.00095 0.00000 0.02341 0.02336 1.96495 D65 -0.00832 -0.00033 0.00000 0.02973 0.02923 0.02091 D66 -2.69029 -0.00001 0.00000 0.03974 0.04108 -2.64921 D67 -1.21942 0.00104 0.00000 0.03451 0.03428 -1.18514 D68 3.11386 -0.00023 0.00000 0.04083 0.04016 -3.12917 D69 0.43189 0.00008 0.00000 0.05085 0.05201 0.48390 D70 3.13644 -0.00037 0.00000 -0.06274 -0.06215 3.07429 D71 -0.01269 0.00000 0.00000 -0.04783 -0.04728 -0.05997 D72 -1.93364 -0.00133 0.00000 0.09956 0.10036 -1.83328 D73 0.00750 -0.00020 0.00000 0.06633 0.06632 0.07382 D74 2.67846 0.00087 0.00000 0.09964 0.10002 2.77847 D75 1.19839 -0.00085 0.00000 0.11854 0.11911 1.31750 D76 3.13954 0.00028 0.00000 0.08531 0.08507 -3.05858 D77 -0.47269 0.00135 0.00000 0.11862 0.11876 -0.35393 D78 0.00034 0.00217 0.00000 0.08513 0.08527 0.08561 D79 -1.85520 0.00183 0.00000 0.08671 0.08707 -1.76813 D80 1.77483 0.00180 0.00000 0.04751 0.04775 1.82258 D81 1.85599 0.00065 0.00000 -0.05802 -0.05811 1.79788 D82 0.00046 0.00032 0.00000 -0.05644 -0.05632 -0.05586 D83 -2.65270 0.00028 0.00000 -0.09563 -0.09564 -2.74834 D84 -1.78168 0.00067 0.00000 -0.08450 -0.08411 -1.86579 D85 2.64597 0.00034 0.00000 -0.08292 -0.08232 2.56365 D86 -0.00718 0.00030 0.00000 -0.12212 -0.12164 -0.12882 Item Value Threshold Converged? Maximum Force 0.016060 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.417641 0.001800 NO RMS Displacement 0.064986 0.001200 NO Predicted change in Energy=-2.448162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986617 1.223916 0.156700 2 6 0 0.873392 0.571813 1.378909 3 6 0 -0.358700 -0.009416 1.713886 4 6 0 -1.401702 0.142814 0.809372 5 6 0 -1.512339 1.376689 -0.013745 6 6 0 -0.174317 2.005318 -0.369892 7 6 0 1.831542 -1.175217 -0.514769 8 6 0 -0.083949 -2.304925 -0.041818 9 8 0 1.311986 -2.295938 0.163094 10 8 0 3.042538 -1.021647 -0.477744 11 8 0 -0.693884 -3.257047 0.419145 12 6 0 0.700091 -0.425398 -1.148467 13 6 0 -0.473243 -1.097007 -0.813694 14 1 0 2.002432 1.501749 -0.173849 15 1 0 1.772443 0.352475 1.973517 16 1 0 -0.433522 -0.717632 2.552139 17 1 0 -2.312375 -0.473594 0.848900 18 1 0 -2.105754 2.127934 0.581073 19 1 0 -2.111930 1.159435 -0.936992 20 1 0 -0.127789 3.038092 0.077217 21 1 0 -0.097116 2.141800 -1.480730 22 1 0 0.892783 0.156405 -2.055654 23 1 0 -1.407001 -1.034269 -1.373755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389911 0.000000 3 C 2.399128 1.402885 0.000000 4 C 2.701635 2.384211 1.388947 0.000000 5 C 2.509417 2.877328 2.497374 1.487350 0.000000 6 C 1.495212 2.492175 2.904356 2.523105 1.520631 7 C 2.630704 2.748851 3.335139 3.734222 4.236129 8 C 3.692999 3.348221 2.902989 2.907304 3.949097 9 O 3.534866 3.145563 3.228673 3.705305 4.636407 10 O 3.109965 3.269781 4.170884 4.771153 5.168580 11 O 4.792910 4.247077 3.512237 3.494615 4.725332 12 C 2.122686 2.722516 3.080121 2.928059 3.070823 13 C 2.908529 3.066903 2.754021 2.243553 2.799787 14 H 1.103781 2.133206 3.379661 3.794938 3.520638 15 H 2.162812 1.099983 2.177187 3.387387 3.973414 16 H 3.394781 2.178799 1.099926 2.171400 3.483359 17 H 3.774127 3.394539 2.186437 1.100385 2.192661 18 H 3.249631 3.454469 2.983911 2.118611 1.127084 19 H 3.286535 3.823720 3.386322 2.141898 1.122093 20 H 2.130600 2.962988 3.466888 3.246774 2.164604 21 H 2.167526 3.403568 3.860276 3.307939 2.177223 22 H 2.458230 3.459647 3.975316 3.670588 3.382765 23 H 3.629201 3.918782 3.418009 2.480241 2.770098 6 7 8 9 10 6 C 0.000000 7 C 3.763012 0.000000 8 C 4.323655 2.273550 0.000000 9 O 4.581919 1.409061 1.410924 0.000000 10 O 4.418406 1.221256 3.407603 2.242610 0.000000 11 O 5.346496 3.403525 1.221083 2.238930 4.445478 12 C 2.697990 1.497993 2.317760 2.365064 2.508474 13 C 3.148133 2.325405 1.485398 2.361905 3.532600 14 H 2.242822 2.703993 4.342947 3.874619 2.746216 15 H 3.466026 2.920428 3.817006 3.240948 3.083834 16 H 4.002489 3.840029 3.061096 3.353414 4.621214 17 H 3.493101 4.418587 3.018780 4.114276 5.543956 18 H 2.156343 5.254899 4.911814 5.605916 6.127468 19 H 2.188941 4.602155 4.112885 4.987283 5.615742 20 H 1.126363 4.684165 5.344522 5.525596 5.180776 21 H 1.121850 3.956691 4.673757 4.937737 4.568458 22 H 2.720106 2.242501 3.326813 3.333550 2.915313 23 H 3.430210 3.353488 2.266956 3.368472 4.538876 11 12 13 14 15 11 O 0.000000 12 C 3.524033 0.000000 13 C 2.496867 1.392783 0.000000 14 H 5.501627 2.521878 3.645806 0.000000 15 H 4.639772 3.391432 3.861690 2.446407 0.000000 16 H 3.326571 3.881361 3.387379 4.276744 2.519170 17 H 3.248355 3.614796 2.556417 4.854437 4.316583 18 H 5.569346 4.169361 3.874365 4.223648 4.486821 19 H 4.832729 3.234791 2.791420 4.198516 4.920426 20 H 6.329783 3.766092 4.244067 2.638414 3.797286 21 H 5.754407 2.708586 3.328105 2.554546 4.316105 22 H 4.504863 1.094812 2.231487 2.565631 4.128736 23 H 2.943428 2.204839 1.090645 4.415359 4.820389 16 17 18 19 20 16 H 0.000000 17 H 2.547678 0.000000 18 H 3.844308 2.623427 0.000000 19 H 4.302844 2.428244 1.800708 0.000000 20 H 4.508235 4.207119 2.234860 2.914581 0.000000 21 H 4.955155 4.144254 2.878515 2.306549 1.797632 22 H 4.873888 4.371084 4.453143 3.359431 3.727577 23 H 4.057162 2.464601 3.782742 2.345213 4.508418 21 22 23 21 H 0.000000 22 H 2.291774 0.000000 23 H 3.437245 2.678002 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243777 1.294483 0.265916 2 6 0 -0.790370 0.658839 1.415798 3 6 0 -0.794017 -0.743650 1.448938 4 6 0 -1.292497 -1.405844 0.334402 5 6 0 -2.396651 -0.811114 -0.465191 6 6 0 -2.390932 0.709237 -0.493808 7 6 0 1.333898 1.184021 -0.247886 8 6 0 1.537253 -1.080416 -0.247857 9 8 0 2.087259 0.111493 0.269399 10 8 0 1.689252 2.309203 0.067006 11 8 0 2.116713 -2.115601 0.041385 12 6 0 0.235659 0.634720 -1.105862 13 6 0 0.338286 -0.753569 -1.061525 14 1 0 -1.053711 2.378477 0.181268 15 1 0 -0.266625 1.232776 2.194418 16 1 0 -0.244789 -1.286011 2.232539 17 1 0 -1.109733 -2.475550 0.152267 18 1 0 -3.368050 -1.149758 -0.004732 19 1 0 -2.375810 -1.232007 -1.505147 20 1 0 -3.343930 1.084877 -0.025424 21 1 0 -2.399128 1.073891 -1.554708 22 1 0 -0.145063 1.243250 -1.932515 23 1 0 -0.060064 -1.430945 -1.817823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554052 0.8787230 0.6661174 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 470.2989144947 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.007497 -0.003872 -0.020074 Ang= 2.50 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) = -0.480503342924E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.000781590 0.012840280 0.002143102 2 6 -0.002062765 -0.003622925 0.002784042 3 6 -0.003121007 -0.000823456 -0.005904199 4 6 -0.000117938 -0.002065801 -0.000143596 5 6 -0.001882533 0.000639312 0.000341667 6 6 0.003916276 -0.001828146 -0.000354573 7 6 0.001090062 -0.003176562 -0.003379346 8 6 -0.004147841 -0.000822445 0.004760364 9 8 -0.000382291 0.000933817 -0.002700332 10 8 -0.001241088 -0.001317128 0.000401837 11 8 0.001322789 0.000532588 0.000032965 12 6 0.016923367 -0.003852752 -0.002694818 13 6 -0.004596369 -0.000856643 -0.003791940 14 1 -0.001879108 0.002725138 -0.003977798 15 1 0.000153065 -0.000660537 0.001211381 16 1 -0.000017221 0.001010733 0.000891128 17 1 -0.000398495 -0.000435000 0.004873691 18 1 -0.001112195 -0.000810532 0.000211204 19 1 0.001199523 0.000461680 -0.001087638 20 1 0.001012021 -0.000451028 0.000188828 21 1 0.001147015 -0.001003547 0.000223948 22 1 -0.002236844 0.003764702 0.003101106 23 1 -0.002786834 -0.001181748 0.002868975 ------------------------------------------------------------------- Cartesian Forces: Max 0.016923367 RMS 0.003402155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010615283 RMS 0.001757933 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 9 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 --- -0.07523 0.00126 0.00226 0.00696 0.00837 Eigenvalues --- 0.01030 0.01228 0.01455 0.01641 0.01969 Eigenvalues --- 0.02113 0.02596 0.02762 0.02832 0.03216 Eigenvalues --- 0.03322 0.03482 0.03588 0.03654 0.03686 Eigenvalues --- 0.03940 0.03974 0.04122 0.04245 0.04985 Eigenvalues --- 0.05775 0.06520 0.06606 0.06948 0.07117 Eigenvalues --- 0.07847 0.09799 0.09854 0.09953 0.10106 Eigenvalues --- 0.11259 0.13322 0.15196 0.15563 0.19835 Eigenvalues --- 0.26099 0.26652 0.27605 0.28082 0.31101 Eigenvalues --- 0.31982 0.32596 0.33121 0.33171 0.33452 Eigenvalues --- 0.33702 0.34212 0.35155 0.35406 0.35772 Eigenvalues --- 0.37234 0.37662 0.42263 0.49777 0.51444 Eigenvalues --- 0.70165 1.20857 1.21806 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.57746 -0.55226 0.15662 0.14198 0.13214 D85 R7 D32 D69 D74 1 -0.13107 0.12379 -0.12008 0.11859 -0.11518 RFO step: Lambda0=1.655681589D-04 Lambda=-5.88941900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05044881 RMS(Int)= 0.00151176 Iteration 2 RMS(Cart)= 0.00185980 RMS(Int)= 0.00056229 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00056229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 0.00515 0.00000 0.00784 0.00781 2.63436 R2 2.82554 -0.00509 0.00000 -0.00808 -0.00837 2.81717 R3 4.01129 0.00559 0.00000 0.04795 0.04861 4.05990 R4 2.08584 0.00015 0.00000 -0.00211 -0.00211 2.08374 R5 2.65107 0.00076 0.00000 -0.00812 -0.00820 2.64287 R6 2.07867 0.00091 0.00000 0.00103 0.00103 2.07970 R7 2.62473 -0.00442 0.00000 0.00456 0.00453 2.62926 R8 2.07856 0.00003 0.00000 0.00112 0.00112 2.07967 R9 2.81068 0.00222 0.00000 0.00757 0.00744 2.81812 R10 4.23970 0.00004 0.00000 -0.11051 -0.11080 4.12891 R11 2.07943 0.00075 0.00000 0.00320 0.00320 2.08263 R12 2.87358 0.00367 0.00000 0.00597 0.00543 2.87901 R13 2.12988 0.00016 0.00000 -0.00138 -0.00138 2.12850 R14 2.12045 0.00016 0.00000 0.00011 0.00011 2.12056 R15 2.12852 -0.00030 0.00000 -0.00024 -0.00024 2.12828 R16 2.11999 -0.00026 0.00000 0.00028 0.00028 2.12027 R17 2.66274 -0.00039 0.00000 0.00031 0.00054 2.66327 R18 2.30784 -0.00138 0.00000 -0.00121 -0.00121 2.30663 R19 2.83080 -0.00004 0.00000 -0.01227 -0.01244 2.81835 R20 2.66626 -0.00012 0.00000 -0.00427 -0.00393 2.66233 R21 2.30751 -0.00106 0.00000 -0.00092 -0.00092 2.30659 R22 2.80700 0.00059 0.00000 0.00525 0.00522 2.81222 R23 2.63198 0.01062 0.00000 0.03009 0.03036 2.66233 R24 2.06889 -0.00096 0.00000 -0.00295 -0.00295 2.06595 R25 2.06102 0.00084 0.00000 0.00338 0.00338 2.06440 A1 2.08476 -0.00105 0.00000 0.00316 0.00307 2.08783 A2 1.73670 -0.00069 0.00000 -0.02991 -0.02981 1.70688 A3 2.04474 0.00298 0.00000 0.04155 0.04160 2.08635 A4 1.65560 0.00019 0.00000 0.00069 0.00078 1.65638 A5 2.06865 -0.00160 0.00000 -0.03354 -0.03385 2.03480 A6 1.70689 -0.00036 0.00000 0.00196 0.00219 1.70907 A7 2.06678 -0.00012 0.00000 -0.00315 -0.00332 2.06345 A8 2.09706 0.00121 0.00000 0.00963 0.00952 2.10658 A9 2.10150 -0.00095 0.00000 -0.00120 -0.00137 2.10013 A10 2.04722 0.00197 0.00000 0.01487 0.01463 2.06185 A11 2.10422 -0.00115 0.00000 -0.00412 -0.00442 2.09979 A12 2.11272 -0.00057 0.00000 -0.00394 -0.00411 2.10861 A13 2.10270 -0.00098 0.00000 -0.00850 -0.00839 2.09431 A14 1.67075 0.00113 0.00000 0.00697 0.00673 1.67748 A15 2.13729 -0.00112 0.00000 -0.03196 -0.03301 2.10428 A16 1.65978 -0.00077 0.00000 -0.00094 -0.00123 1.65855 A17 2.00758 0.00190 0.00000 0.02201 0.02061 2.02820 A18 1.62974 0.00029 0.00000 0.05965 0.06018 1.68993 A19 1.99008 -0.00005 0.00000 -0.00576 -0.00572 1.98436 A20 1.87554 -0.00052 0.00000 -0.00167 -0.00167 1.87387 A21 1.91184 0.00067 0.00000 0.00883 0.00874 1.92058 A22 1.88739 0.00020 0.00000 0.01157 0.01152 1.89892 A23 1.93640 -0.00037 0.00000 -0.01360 -0.01354 1.92287 A24 1.85661 0.00006 0.00000 0.00156 0.00160 1.85821 A25 1.96564 0.00116 0.00000 0.01297 0.01288 1.97852 A26 1.88316 -0.00113 0.00000 -0.00928 -0.00929 1.87386 A27 1.93786 -0.00113 0.00000 -0.01207 -0.01206 1.92580 A28 1.89909 -0.00020 0.00000 0.00267 0.00262 1.90171 A29 1.92065 0.00073 0.00000 -0.00003 0.00016 1.92081 A30 1.85320 0.00050 0.00000 0.00541 0.00532 1.85852 A31 2.03875 -0.00131 0.00000 -0.00976 -0.00953 2.02922 A32 1.89983 -0.00014 0.00000 0.00268 0.00220 1.90203 A33 2.34458 0.00145 0.00000 0.00712 0.00736 2.35194 A34 2.03123 -0.00056 0.00000 -0.00241 -0.00230 2.02893 A35 1.90666 -0.00107 0.00000 -0.00328 -0.00357 1.90309 A36 2.34526 0.00162 0.00000 0.00558 0.00568 2.35094 A37 1.87550 0.00343 0.00000 0.00902 0.00902 1.88452 A38 1.59766 0.00539 0.00000 0.11406 0.11454 1.71220 A39 1.91835 -0.00248 0.00000 -0.03135 -0.03234 1.88600 A40 1.64369 -0.00158 0.00000 -0.05905 -0.06174 1.58195 A41 1.86843 -0.00154 0.00000 -0.00271 -0.00255 1.86587 A42 2.07555 0.00102 0.00000 0.02243 0.02417 2.09972 A43 2.21893 0.00035 0.00000 -0.01793 -0.02021 2.19872 A44 1.75373 0.00084 0.00000 0.00785 0.00748 1.76121 A45 1.82972 0.00080 0.00000 0.03700 0.03714 1.86686 A46 1.55620 -0.00257 0.00000 -0.02338 -0.02405 1.53215 A47 1.87155 -0.00054 0.00000 -0.00192 -0.00272 1.86884 A48 2.13886 -0.00143 0.00000 -0.03608 -0.03556 2.10330 A49 2.17741 0.00251 0.00000 0.02873 0.02885 2.20626 D1 0.63791 -0.00098 0.00000 -0.03077 -0.03052 0.60739 D2 -2.70468 -0.00031 0.00000 -0.00161 -0.00166 -2.70634 D3 -1.12727 -0.00049 0.00000 -0.01429 -0.01420 -1.14147 D4 1.81333 0.00018 0.00000 0.01487 0.01467 1.82799 D5 -2.94093 -0.00058 0.00000 -0.01197 -0.01113 -2.95205 D6 -0.00033 0.00010 0.00000 0.01719 0.01774 0.01740 D7 -0.60594 0.00168 0.00000 0.02407 0.02404 -0.58190 D8 1.49036 0.00140 0.00000 0.02917 0.02895 1.51931 D9 -2.76878 0.00072 0.00000 0.02365 0.02353 -2.74525 D10 1.20550 0.00075 0.00000 -0.00980 -0.00970 1.19580 D11 -2.98140 0.00047 0.00000 -0.00470 -0.00478 -2.98618 D12 -0.95734 -0.00021 0.00000 -0.01022 -0.01021 -0.96755 D13 2.97885 0.00013 0.00000 -0.01380 -0.01331 2.96554 D14 -1.20804 -0.00015 0.00000 -0.00870 -0.00840 -1.21644 D15 0.81601 -0.00083 0.00000 -0.01421 -0.01383 0.80218 D16 -0.97931 -0.00042 0.00000 0.01098 0.01091 -0.96841 D17 0.91906 -0.00034 0.00000 0.04800 0.04665 0.96571 D18 -3.05879 -0.00187 0.00000 -0.01859 -0.01713 -3.07592 D19 -3.09054 0.00075 0.00000 0.01351 0.01324 -3.07730 D20 -1.19217 0.00084 0.00000 0.05053 0.04899 -1.14318 D21 1.11317 -0.00069 0.00000 -0.01606 -0.01479 1.09838 D22 1.10357 0.00242 0.00000 0.04739 0.04738 1.15096 D23 3.00195 0.00250 0.00000 0.08441 0.08313 3.08508 D24 -0.97590 0.00098 0.00000 0.01782 0.01934 -0.95655 D25 -0.03277 0.00021 0.00000 0.02012 0.02002 -0.01276 D26 2.90261 0.00152 0.00000 0.05612 0.05557 2.95818 D27 -2.97284 -0.00073 0.00000 -0.01040 -0.01004 -2.98288 D28 -0.03746 0.00059 0.00000 0.02560 0.02552 -0.01194 D29 -0.57405 0.00110 0.00000 -0.00547 -0.00545 -0.57950 D30 1.16012 0.00069 0.00000 -0.00399 -0.00450 1.15562 D31 2.86528 0.00158 0.00000 0.06616 0.06461 2.92989 D32 2.77482 -0.00015 0.00000 -0.04164 -0.04117 2.73365 D33 -1.77420 -0.00056 0.00000 -0.04017 -0.04021 -1.81441 D34 -0.06904 0.00033 0.00000 0.02998 0.02889 -0.04015 D35 0.55412 -0.00056 0.00000 -0.00082 -0.00084 0.55329 D36 -1.53742 -0.00042 0.00000 -0.01065 -0.01061 -1.54803 D37 2.73573 -0.00055 0.00000 -0.01613 -0.01611 2.71962 D38 -1.18624 -0.00123 0.00000 -0.00682 -0.00638 -1.19262 D39 3.00541 -0.00110 0.00000 -0.01665 -0.01616 2.98926 D40 0.99537 -0.00123 0.00000 -0.02213 -0.02165 0.97372 D41 -2.86417 -0.00146 0.00000 -0.07580 -0.07645 -2.94062 D42 1.32748 -0.00132 0.00000 -0.08563 -0.08623 1.24126 D43 -0.68256 -0.00145 0.00000 -0.09111 -0.09172 -0.77428 D44 0.85441 0.00101 0.00000 0.05667 0.05658 0.91099 D45 -1.08537 0.00104 0.00000 0.04482 0.04499 -1.04038 D46 3.00098 -0.00091 0.00000 0.01566 0.01595 3.01693 D47 2.97286 0.00006 0.00000 0.04900 0.04894 3.02180 D48 1.03309 0.00010 0.00000 0.03715 0.03735 1.07043 D49 -1.16375 -0.00186 0.00000 0.00800 0.00831 -1.15544 D50 -1.29424 0.00194 0.00000 0.07870 0.07830 -1.21595 D51 3.04917 0.00198 0.00000 0.06685 0.06670 3.11587 D52 0.85233 0.00002 0.00000 0.03769 0.03767 0.89000 D53 0.02663 -0.00008 0.00000 -0.01160 -0.01160 0.01503 D54 -2.06045 0.00073 0.00000 -0.00993 -0.00986 -2.07031 D55 2.19896 -0.00017 0.00000 -0.01794 -0.01786 2.18110 D56 2.11148 -0.00063 0.00000 -0.00926 -0.00931 2.10217 D57 0.02440 0.00018 0.00000 -0.00759 -0.00757 0.01683 D58 -1.99937 -0.00071 0.00000 -0.01560 -0.01557 -2.01495 D59 -2.14185 -0.00065 0.00000 -0.00811 -0.00822 -2.15007 D60 2.05425 0.00017 0.00000 -0.00644 -0.00648 2.04777 D61 0.03048 -0.00073 0.00000 -0.01445 -0.01448 0.01600 D62 -3.10963 -0.00097 0.00000 -0.00788 -0.00720 -3.11682 D63 0.02516 -0.00011 0.00000 -0.00215 -0.00184 0.02332 D64 1.96495 -0.00223 0.00000 -0.02415 -0.02333 1.94162 D65 0.02091 -0.00122 0.00000 -0.02940 -0.02969 -0.00878 D66 -2.64921 -0.00095 0.00000 -0.02633 -0.02516 -2.67437 D67 -1.18514 -0.00117 0.00000 -0.01710 -0.01667 -1.20180 D68 -3.12917 -0.00016 0.00000 -0.02236 -0.02304 3.13098 D69 0.48390 0.00011 0.00000 -0.01928 -0.01850 0.46540 D70 3.07429 -0.00017 0.00000 0.01922 0.01951 3.09380 D71 -0.05997 0.00125 0.00000 0.03128 0.03131 -0.02866 D72 -1.83328 -0.00323 0.00000 -0.09356 -0.09338 -1.92666 D73 0.07382 -0.00219 0.00000 -0.05071 -0.05063 0.02319 D74 2.77847 -0.00031 0.00000 -0.06136 -0.06071 2.71776 D75 1.31750 -0.00143 0.00000 -0.07838 -0.07842 1.23908 D76 -3.05858 -0.00039 0.00000 -0.03554 -0.03568 -3.09425 D77 -0.35393 0.00149 0.00000 -0.04618 -0.04576 -0.39968 D78 0.08561 -0.00151 0.00000 -0.04577 -0.04555 0.04006 D79 -1.76813 -0.00257 0.00000 -0.06858 -0.06804 -1.83617 D80 1.82258 -0.00323 0.00000 -0.03689 -0.03605 1.78653 D81 1.79788 0.00302 0.00000 0.06992 0.06984 1.86771 D82 -0.05586 0.00196 0.00000 0.04712 0.04735 -0.00851 D83 -2.74834 0.00130 0.00000 0.07880 0.07934 -2.66900 D84 -1.86579 0.00289 0.00000 0.08139 0.08112 -1.78467 D85 2.56365 0.00183 0.00000 0.05859 0.05864 2.62229 D86 -0.12882 0.00117 0.00000 0.09027 0.09062 -0.03820 Item Value Threshold Converged? Maximum Force 0.010615 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.311903 0.001800 NO RMS Displacement 0.050076 0.001200 NO Predicted change in Energy=-3.430774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984682 1.276231 0.179501 2 6 0 0.872316 0.601596 1.394241 3 6 0 -0.350699 -0.001160 1.705458 4 6 0 -1.392886 0.119307 0.791577 5 6 0 -1.524108 1.356439 -0.030752 6 6 0 -0.190903 2.013369 -0.365527 7 6 0 1.856821 -1.259437 -0.564060 8 6 0 -0.102693 -2.301139 -0.042784 9 8 0 1.297706 -2.373844 0.093008 10 8 0 3.075267 -1.186699 -0.562484 11 8 0 -0.739857 -3.228182 0.430994 12 6 0 0.755489 -0.420374 -1.118441 13 6 0 -0.454448 -1.062330 -0.788599 14 1 0 1.977798 1.602784 -0.171146 15 1 0 1.761315 0.406666 2.012985 16 1 0 -0.430646 -0.683842 2.564928 17 1 0 -2.301445 -0.496120 0.893315 18 1 0 -2.150691 2.085424 0.556311 19 1 0 -2.093046 1.133962 -0.972048 20 1 0 -0.172308 3.049274 0.076022 21 1 0 -0.091923 2.138813 -1.476092 22 1 0 0.929871 0.210520 -1.994092 23 1 0 -1.395406 -0.994908 -1.339471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394041 0.000000 3 C 2.396563 1.398548 0.000000 4 C 2.714026 2.393104 1.391346 0.000000 5 C 2.518861 2.888467 2.496875 1.491287 0.000000 6 C 1.490781 2.494057 2.893586 2.524109 1.523505 7 C 2.782646 2.875349 3.406922 3.781439 4.307888 8 C 3.745580 3.382536 2.899614 2.866935 3.924085 9 O 3.664494 3.275272 3.308605 3.734045 4.678991 10 O 3.314681 3.446703 4.276249 4.848043 5.282474 11 O 4.829805 4.265460 3.491329 3.429600 4.674078 12 C 2.148407 2.715077 3.061666 2.924883 3.088153 13 C 2.911559 3.048564 2.712409 2.184923 2.751171 14 H 1.102665 2.162152 3.393549 3.806448 3.513366 15 H 2.172778 1.100528 2.172901 3.394613 3.984085 16 H 3.396365 2.172687 1.100516 2.171573 3.477925 17 H 3.801235 3.395389 2.170246 1.102080 2.211363 18 H 3.259960 3.470223 2.985689 2.120196 1.126352 19 H 3.289181 3.830941 3.390178 2.151771 1.122151 20 H 2.119674 2.969860 3.462951 3.253696 2.168975 21 H 2.155020 3.395821 3.843007 3.303517 2.179970 22 H 2.421415 3.411312 3.920629 3.628150 3.345122 23 H 3.623556 3.894171 3.369056 2.404755 2.694093 6 7 8 9 10 6 C 0.000000 7 C 3.865728 0.000000 8 C 4.327462 2.279597 0.000000 9 O 4.655519 1.409344 1.408844 0.000000 10 O 4.576800 1.220616 3.407564 2.235779 0.000000 11 O 5.330071 3.407172 1.220595 2.235126 4.439574 12 C 2.717655 1.491408 2.330406 2.361706 2.505536 13 C 3.115826 2.330500 1.488160 2.359522 3.539136 14 H 2.215768 2.891595 4.425554 4.043003 3.023044 15 H 3.471307 3.070208 3.877230 3.410642 3.301261 16 H 3.989987 3.918466 3.085995 3.457412 4.724933 17 H 3.512351 4.471886 2.994810 4.137660 5.612957 18 H 2.166967 5.338865 4.878027 5.656073 6.266508 19 H 2.181598 4.636406 4.077372 4.993621 5.680199 20 H 1.126237 4.805420 5.352185 5.618847 5.375677 21 H 1.122001 4.022127 4.665582 4.975662 4.682392 22 H 2.675560 2.250556 3.343983 3.342189 2.933333 23 H 3.383655 3.353836 2.249166 3.347583 4.541740 11 12 13 14 15 11 O 0.000000 12 C 3.538445 0.000000 13 C 2.501956 1.408847 0.000000 14 H 5.575523 2.546483 3.660587 0.000000 15 H 4.687288 3.391388 3.862179 2.499598 0.000000 16 H 3.335109 3.878600 3.374902 4.302948 2.509689 17 H 3.180639 3.660293 2.561411 4.883686 4.309837 18 H 5.499142 4.186849 3.820258 4.219782 4.499324 19 H 4.777861 3.248314 2.746335 4.175285 4.929044 20 H 6.313048 3.784972 4.210993 2.603149 3.804485 21 H 5.732489 2.719459 3.294144 2.504787 4.313755 22 H 4.526997 1.093252 2.233763 2.521841 4.097125 23 H 2.924347 2.237250 1.092432 4.414916 4.813341 16 17 18 19 20 16 H 0.000000 17 H 2.515834 0.000000 18 H 3.829090 2.607808 0.000000 19 H 4.310242 2.485996 1.801244 0.000000 20 H 4.494168 4.215567 2.252484 2.907938 0.000000 21 H 4.940845 4.175996 2.893447 2.295273 1.801238 22 H 4.841028 4.390656 4.416976 3.321949 3.682213 23 H 4.033839 2.460697 3.694981 2.270196 4.455894 21 22 23 21 H 0.000000 22 H 2.242922 0.000000 23 H 3.396754 2.699721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278106 1.341833 0.302477 2 6 0 -0.836243 0.668863 1.440554 3 6 0 -0.851723 -0.729559 1.429884 4 6 0 -1.322193 -1.371801 0.288820 5 6 0 -2.411011 -0.752094 -0.520116 6 6 0 -2.394444 0.771237 -0.504144 7 6 0 1.443742 1.151157 -0.243695 8 6 0 1.484970 -1.128065 -0.240092 9 8 0 2.140676 0.024226 0.236475 10 8 0 1.903256 2.240367 0.060234 11 8 0 1.997508 -2.198185 0.046267 12 6 0 0.268811 0.692078 -1.039358 13 6 0 0.292379 -0.716537 -1.029390 14 1 0 -1.110060 2.427988 0.213603 15 1 0 -0.336963 1.212879 2.256597 16 1 0 -0.354987 -1.296621 2.231650 17 1 0 -1.170963 -2.454940 0.152732 18 1 0 -3.390841 -1.108926 -0.094353 19 1 0 -2.367222 -1.128504 -1.576345 20 1 0 -3.357959 1.142972 -0.054853 21 1 0 -2.359085 1.166641 -1.553569 22 1 0 -0.139229 1.321976 -1.834300 23 1 0 -0.121291 -1.377394 -1.794603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566070 0.8591083 0.6518537 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 468.6560298218 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.005985 0.003700 0.018707 Ang= -2.29 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) = -0.512805098973E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019214 0.001216811 0.000738680 2 6 -0.000656847 -0.000576456 -0.000192418 3 6 0.000544417 0.000314717 -0.000463803 4 6 0.000245372 -0.000235007 -0.001921160 5 6 0.000042451 -0.000599302 0.000581349 6 6 -0.000232740 -0.000456465 0.000300046 7 6 -0.000754808 -0.000092134 0.000249906 8 6 -0.000289248 0.000391551 -0.000052130 9 8 0.000569062 -0.000045132 -0.000731634 10 8 -0.000330235 -0.000147017 -0.000160539 11 8 0.000038098 0.000203846 0.000589399 12 6 0.000328632 -0.002991630 0.000648480 13 6 0.000730031 0.001587628 -0.000659574 14 1 -0.000307828 0.000257341 -0.000545199 15 1 0.000025733 -0.000257678 -0.000068179 16 1 -0.000011765 0.000108002 0.000137865 17 1 -0.000039539 0.000470745 0.001098705 18 1 -0.000286483 -0.000224179 -0.000049054 19 1 0.000345337 -0.000101565 -0.000184458 20 1 0.000029484 0.000072383 -0.000182586 21 1 0.000091737 -0.000214878 0.000002671 22 1 -0.000182346 0.001086532 0.001007326 23 1 0.000082268 0.000231886 -0.000143693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991630 RMS 0.000639794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270026 RMS 0.000265367 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 8 9 10 11 12 15 17 18 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 --- -0.07334 0.00120 0.00411 0.00709 0.00866 Eigenvalues --- 0.01031 0.01222 0.01477 0.01624 0.01951 Eigenvalues --- 0.02153 0.02598 0.02755 0.02933 0.03244 Eigenvalues --- 0.03375 0.03497 0.03598 0.03661 0.03698 Eigenvalues --- 0.03889 0.04064 0.04134 0.04279 0.05025 Eigenvalues --- 0.05878 0.06522 0.06619 0.06949 0.07123 Eigenvalues --- 0.07908 0.09861 0.09908 0.10045 0.10175 Eigenvalues --- 0.11260 0.13372 0.15207 0.15563 0.19917 Eigenvalues --- 0.26136 0.26632 0.27709 0.28116 0.31089 Eigenvalues --- 0.32033 0.32606 0.33122 0.33182 0.33504 Eigenvalues --- 0.33745 0.34230 0.35286 0.35415 0.35783 Eigenvalues --- 0.37237 0.37732 0.42327 0.49966 0.51922 Eigenvalues --- 0.70477 1.20863 1.21825 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.57473 -0.55840 0.14347 0.14306 0.12984 D85 R7 D77 D32 D74 1 -0.12684 0.12511 -0.12032 -0.11971 -0.11734 RFO step: Lambda0=1.215944826D-06 Lambda=-5.51981558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02429448 RMS(Int)= 0.00030028 Iteration 2 RMS(Cart)= 0.00035140 RMS(Int)= 0.00011180 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00010 0.00000 -0.00245 -0.00249 2.63187 R2 2.81717 -0.00043 0.00000 -0.00099 -0.00099 2.81618 R3 4.05990 0.00009 0.00000 0.02054 0.02058 4.08048 R4 2.08374 -0.00003 0.00000 -0.00044 -0.00044 2.08330 R5 2.64287 -0.00067 0.00000 -0.00259 -0.00262 2.64025 R6 2.07970 0.00003 0.00000 0.00002 0.00002 2.07971 R7 2.62926 -0.00016 0.00000 0.00518 0.00518 2.63444 R8 2.07967 0.00004 0.00000 0.00008 0.00008 2.07975 R9 2.81812 -0.00106 0.00000 -0.00482 -0.00483 2.81330 R10 4.12891 -0.00062 0.00000 -0.04119 -0.04121 4.08770 R11 2.08263 -0.00013 0.00000 0.00045 0.00045 2.08308 R12 2.87901 -0.00033 0.00000 -0.00249 -0.00249 2.87652 R13 2.12850 -0.00001 0.00000 -0.00055 -0.00055 2.12795 R14 2.12056 0.00000 0.00000 0.00115 0.00115 2.12171 R15 2.12828 0.00000 0.00000 -0.00016 -0.00016 2.12812 R16 2.12027 -0.00002 0.00000 0.00101 0.00101 2.12129 R17 2.66327 -0.00075 0.00000 -0.00153 -0.00148 2.66179 R18 2.30663 -0.00034 0.00000 -0.00001 -0.00001 2.30662 R19 2.81835 -0.00057 0.00000 -0.00467 -0.00463 2.81372 R20 2.66233 -0.00004 0.00000 0.00161 0.00161 2.66394 R21 2.30659 0.00005 0.00000 0.00001 0.00001 2.30660 R22 2.81222 -0.00008 0.00000 0.00297 0.00292 2.81514 R23 2.66233 -0.00127 0.00000 -0.00886 -0.00885 2.65349 R24 2.06595 -0.00021 0.00000 -0.00037 -0.00037 2.06557 R25 2.06440 0.00002 0.00000 0.00129 0.00129 2.06569 A1 2.08783 0.00006 0.00000 0.00523 0.00520 2.09303 A2 1.70688 -0.00015 0.00000 -0.02276 -0.02277 1.68411 A3 2.08635 0.00025 0.00000 0.00447 0.00441 2.09076 A4 1.65638 -0.00021 0.00000 0.00257 0.00249 1.65887 A5 2.03480 -0.00019 0.00000 -0.00287 -0.00292 2.03188 A6 1.70907 0.00004 0.00000 0.00387 0.00400 1.71308 A7 2.06345 -0.00003 0.00000 -0.00034 -0.00043 2.06302 A8 2.10658 0.00010 0.00000 0.00006 0.00010 2.10669 A9 2.10013 -0.00006 0.00000 0.00038 0.00041 2.10053 A10 2.06185 -0.00001 0.00000 0.00081 0.00076 2.06261 A11 2.09979 -0.00002 0.00000 0.00152 0.00153 2.10132 A12 2.10861 0.00004 0.00000 -0.00249 -0.00246 2.10615 A13 2.09431 0.00017 0.00000 0.00317 0.00316 2.09747 A14 1.67748 0.00008 0.00000 0.00848 0.00840 1.68589 A15 2.10428 -0.00017 0.00000 -0.01257 -0.01291 2.09137 A16 1.65855 -0.00022 0.00000 -0.00868 -0.00874 1.64981 A17 2.02820 -0.00007 0.00000 -0.00099 -0.00107 2.02712 A18 1.68993 0.00033 0.00000 0.02940 0.02961 1.71954 A19 1.98436 0.00006 0.00000 -0.00171 -0.00175 1.98261 A20 1.87387 -0.00006 0.00000 0.00362 0.00361 1.87747 A21 1.92058 -0.00006 0.00000 -0.00109 -0.00109 1.91949 A22 1.89892 0.00006 0.00000 0.00620 0.00624 1.90516 A23 1.92287 -0.00005 0.00000 -0.00501 -0.00504 1.91783 A24 1.85821 0.00004 0.00000 -0.00165 -0.00164 1.85657 A25 1.97852 -0.00004 0.00000 0.00333 0.00330 1.98182 A26 1.87386 0.00005 0.00000 0.00311 0.00311 1.87698 A27 1.92580 -0.00009 0.00000 -0.00435 -0.00435 1.92145 A28 1.90171 0.00005 0.00000 0.00262 0.00263 1.90435 A29 1.92081 0.00005 0.00000 -0.00290 -0.00292 1.91789 A30 1.85852 -0.00001 0.00000 -0.00186 -0.00185 1.85666 A31 2.02922 -0.00017 0.00000 0.00061 0.00060 2.02981 A32 1.90203 0.00028 0.00000 0.00090 0.00086 1.90288 A33 2.35194 -0.00011 0.00000 -0.00153 -0.00154 2.35040 A34 2.02893 -0.00018 0.00000 -0.00070 -0.00069 2.02824 A35 1.90309 0.00004 0.00000 -0.00011 -0.00031 1.90278 A36 2.35094 0.00013 0.00000 0.00120 0.00122 2.35216 A37 1.88452 -0.00039 0.00000 -0.00222 -0.00231 1.88220 A38 1.71220 0.00040 0.00000 0.03087 0.03104 1.74324 A39 1.88600 -0.00006 0.00000 -0.00367 -0.00407 1.88194 A40 1.58195 -0.00052 0.00000 -0.04352 -0.04342 1.53853 A41 1.86587 0.00017 0.00000 0.00359 0.00347 1.86934 A42 2.09972 0.00005 0.00000 0.00084 0.00110 2.10083 A43 2.19872 -0.00008 0.00000 0.00718 0.00674 2.20546 A44 1.76121 -0.00012 0.00000 -0.01853 -0.01845 1.74276 A45 1.86686 0.00021 0.00000 0.00863 0.00839 1.87525 A46 1.53215 -0.00027 0.00000 0.02019 0.02036 1.55251 A47 1.86884 -0.00010 0.00000 -0.00131 -0.00129 1.86754 A48 2.10330 0.00005 0.00000 0.00332 0.00341 2.10670 A49 2.20626 0.00014 0.00000 -0.00832 -0.00848 2.19778 D1 0.60739 -0.00032 0.00000 -0.02240 -0.02238 0.58501 D2 -2.70634 -0.00029 0.00000 -0.02173 -0.02180 -2.72814 D3 -1.14147 -0.00001 0.00000 -0.01297 -0.01276 -1.15422 D4 1.82799 0.00002 0.00000 -0.01230 -0.01218 1.81581 D5 -2.95205 -0.00003 0.00000 -0.00476 -0.00464 -2.95669 D6 0.01740 0.00000 0.00000 -0.00409 -0.00406 0.01335 D7 -0.58190 0.00023 0.00000 0.00727 0.00726 -0.57464 D8 1.51931 0.00030 0.00000 0.01473 0.01477 1.53407 D9 -2.74525 0.00027 0.00000 0.01198 0.01202 -2.73323 D10 1.19580 -0.00005 0.00000 -0.01671 -0.01683 1.17897 D11 -2.98618 0.00001 0.00000 -0.00925 -0.00932 -2.99551 D12 -0.96755 -0.00001 0.00000 -0.01200 -0.01207 -0.97963 D13 2.96554 -0.00015 0.00000 -0.01151 -0.01153 2.95400 D14 -1.21644 -0.00008 0.00000 -0.00405 -0.00403 -1.22047 D15 0.80218 -0.00011 0.00000 -0.00680 -0.00678 0.79541 D16 -0.96841 -0.00006 0.00000 0.02423 0.02410 -0.94431 D17 0.96571 0.00027 0.00000 0.03955 0.03938 1.00510 D18 -3.07592 -0.00006 0.00000 0.02785 0.02816 -3.04775 D19 -3.07730 -0.00005 0.00000 0.02245 0.02231 -3.05499 D20 -1.14318 0.00028 0.00000 0.03778 0.03759 -1.10559 D21 1.09838 -0.00005 0.00000 0.02608 0.02637 1.12475 D22 1.15096 0.00018 0.00000 0.02421 0.02409 1.17505 D23 3.08508 0.00051 0.00000 0.03953 0.03938 3.12445 D24 -0.95655 0.00018 0.00000 0.02784 0.02816 -0.92840 D25 -0.01276 0.00010 0.00000 0.01837 0.01837 0.00561 D26 2.95818 0.00018 0.00000 0.01705 0.01695 2.97513 D27 -2.98288 0.00006 0.00000 0.01773 0.01782 -2.96505 D28 -0.01194 0.00014 0.00000 0.01642 0.01641 0.00447 D29 -0.57950 0.00006 0.00000 -0.00307 -0.00309 -0.58259 D30 1.15562 -0.00011 0.00000 -0.00748 -0.00761 1.14801 D31 2.92989 0.00029 0.00000 0.02973 0.02947 2.95936 D32 2.73365 -0.00001 0.00000 -0.00216 -0.00208 2.73157 D33 -1.81441 -0.00018 0.00000 -0.00657 -0.00660 -1.82101 D34 -0.04015 0.00022 0.00000 0.03063 0.03048 -0.00967 D35 0.55329 -0.00011 0.00000 -0.01058 -0.01057 0.54271 D36 -1.54803 -0.00018 0.00000 -0.01981 -0.01984 -1.56786 D37 2.71962 -0.00017 0.00000 -0.01930 -0.01932 2.70030 D38 -1.19262 -0.00011 0.00000 -0.01589 -0.01573 -1.20835 D39 2.98926 -0.00018 0.00000 -0.02512 -0.02500 2.96426 D40 0.97372 -0.00017 0.00000 -0.02460 -0.02448 0.94924 D41 -2.94062 -0.00035 0.00000 -0.04442 -0.04445 -2.98506 D42 1.24126 -0.00043 0.00000 -0.05365 -0.05371 1.18754 D43 -0.77428 -0.00041 0.00000 -0.05313 -0.05319 -0.82747 D44 0.91099 0.00015 0.00000 0.02763 0.02769 0.93867 D45 -1.04038 0.00024 0.00000 0.03373 0.03391 -1.00647 D46 3.01693 0.00014 0.00000 0.03380 0.03375 3.05068 D47 3.02180 0.00030 0.00000 0.03073 0.03071 3.05252 D48 1.07043 0.00038 0.00000 0.03683 0.03693 1.10737 D49 -1.15544 0.00029 0.00000 0.03690 0.03678 -1.11866 D50 -1.21595 0.00024 0.00000 0.03288 0.03275 -1.18319 D51 3.11587 0.00033 0.00000 0.03898 0.03897 -3.12834 D52 0.89000 0.00023 0.00000 0.03905 0.03882 0.92881 D53 0.01503 -0.00002 0.00000 0.00662 0.00665 0.02168 D54 -2.07031 -0.00008 0.00000 -0.00125 -0.00125 -2.07156 D55 2.18110 -0.00013 0.00000 0.00112 0.00111 2.18221 D56 2.10217 -0.00001 0.00000 0.01444 0.01447 2.11664 D57 0.01683 -0.00007 0.00000 0.00657 0.00657 0.02340 D58 -2.01495 -0.00012 0.00000 0.00893 0.00893 -2.00601 D59 -2.15007 0.00005 0.00000 0.01322 0.01325 -2.13682 D60 2.04777 -0.00001 0.00000 0.00535 0.00535 2.05312 D61 0.01600 -0.00006 0.00000 0.00772 0.00771 0.02372 D62 -3.11682 -0.00013 0.00000 -0.00833 -0.00830 -3.12512 D63 0.02332 -0.00013 0.00000 -0.01923 -0.01924 0.00408 D64 1.94162 0.00002 0.00000 0.01137 0.01134 1.95296 D65 -0.00878 -0.00011 0.00000 0.00251 0.00251 -0.00627 D66 -2.67437 -0.00035 0.00000 -0.02106 -0.02091 -2.69528 D67 -1.20180 0.00002 0.00000 -0.00238 -0.00245 -1.20426 D68 3.13098 -0.00011 0.00000 -0.01125 -0.01128 3.11970 D69 0.46540 -0.00034 0.00000 -0.03482 -0.03470 0.43069 D70 3.09380 0.00025 0.00000 0.04519 0.04518 3.13897 D71 -0.02866 0.00032 0.00000 0.02817 0.02816 -0.00050 D72 -1.92666 -0.00054 0.00000 -0.02811 -0.02796 -1.95462 D73 0.02319 -0.00038 0.00000 -0.02662 -0.02663 -0.00344 D74 2.71776 -0.00016 0.00000 -0.04160 -0.04165 2.67612 D75 1.23908 -0.00044 0.00000 -0.04954 -0.04943 1.18965 D76 -3.09425 -0.00029 0.00000 -0.04806 -0.04810 3.14083 D77 -0.39968 -0.00007 0.00000 -0.06304 -0.06312 -0.46280 D78 0.04006 -0.00029 0.00000 -0.03832 -0.03839 0.00166 D79 -1.83617 -0.00020 0.00000 -0.02052 -0.02056 -1.85673 D80 1.78653 -0.00040 0.00000 -0.00843 -0.00864 1.77789 D81 1.86771 0.00021 0.00000 -0.00356 -0.00358 1.86413 D82 -0.00851 0.00029 0.00000 0.01424 0.01425 0.00574 D83 -2.66900 0.00009 0.00000 0.02633 0.02617 -2.64283 D84 -1.78467 0.00051 0.00000 0.01941 0.01959 -1.76508 D85 2.62229 0.00059 0.00000 0.03721 0.03742 2.65971 D86 -0.03820 0.00039 0.00000 0.04930 0.04934 0.01115 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.091690 0.001800 NO RMS Displacement 0.024296 0.001200 NO Predicted change in Energy=-2.942343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983054 1.299244 0.182360 2 6 0 0.885528 0.607784 1.387374 3 6 0 -0.330828 -0.003861 1.701097 4 6 0 -1.377915 0.105970 0.787303 5 6 0 -1.527289 1.337895 -0.035117 6 6 0 -0.204546 2.016988 -0.361065 7 6 0 1.853323 -1.284840 -0.557953 8 6 0 -0.125410 -2.289715 -0.045189 9 8 0 1.274554 -2.400956 0.077149 10 8 0 3.072922 -1.235219 -0.558770 11 8 0 -0.783323 -3.188027 0.454865 12 6 0 0.770238 -0.421586 -1.104500 13 6 0 -0.449878 -1.042925 -0.793159 14 1 0 1.968465 1.640759 -0.174983 15 1 0 1.781218 0.408522 1.995003 16 1 0 -0.405260 -0.686900 2.560831 17 1 0 -2.287205 -0.502957 0.919604 18 1 0 -2.178364 2.054016 0.540460 19 1 0 -2.078995 1.101187 -0.983897 20 1 0 -0.204543 3.054093 0.077839 21 1 0 -0.103736 2.143372 -1.471901 22 1 0 0.964096 0.235570 -1.956164 23 1 0 -1.375903 -0.962063 -1.368344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392726 0.000000 3 C 2.393936 1.397159 0.000000 4 C 2.713675 2.394802 1.394085 0.000000 5 C 2.520043 2.894517 2.499254 1.488734 0.000000 6 C 1.490256 2.496229 2.890034 2.519431 1.522189 7 C 2.825406 2.881483 3.393336 3.766293 4.310526 8 C 3.763123 3.386699 2.883893 2.828625 3.889077 9 O 3.713155 3.304625 3.310668 3.718143 4.673536 10 O 3.367539 3.459599 4.267172 4.839488 5.296893 11 O 4.830108 4.250038 3.449168 3.363699 4.612759 12 C 2.159295 2.698579 3.042732 2.910635 3.085123 13 C 2.913878 3.043497 2.704652 2.163116 2.720983 14 H 1.102435 2.163504 3.392817 3.805238 3.511637 15 H 2.171664 1.100536 2.171907 3.395615 3.991409 16 H 3.395483 2.172405 1.100557 2.172580 3.478174 17 H 3.806055 3.393934 2.165004 1.102318 2.208552 18 H 3.269936 3.492317 2.999220 2.120503 1.126062 19 H 3.282610 3.828155 3.389161 2.149214 1.122762 20 H 2.121511 2.981202 3.464390 3.251395 2.169736 21 H 2.151801 3.392952 3.837981 3.298264 2.177073 22 H 2.388524 3.365110 3.887122 3.609491 3.333548 23 H 3.617025 3.895186 3.381095 2.405725 2.662746 6 7 8 9 10 6 C 0.000000 7 C 3.895595 0.000000 8 C 4.318997 2.277736 0.000000 9 O 4.679530 1.408561 1.409695 0.000000 10 O 4.621443 1.220609 3.406619 2.235501 0.000000 11 O 5.300275 3.405851 1.220602 2.235398 4.439768 12 C 2.729385 1.488958 2.326849 2.359775 2.502434 13 C 3.099994 2.327784 1.489706 2.361218 3.535822 14 H 2.213177 2.952805 4.455310 4.108595 3.104572 15 H 3.475843 3.064352 3.883052 3.439192 3.300324 16 H 3.986073 3.896863 3.072243 3.453758 4.704287 17 H 3.511083 4.465253 2.965921 4.122894 5.608276 18 H 2.170271 5.348735 4.840000 5.655446 6.293121 19 H 2.177193 4.619272 4.024410 4.963578 5.672898 20 H 1.126154 4.844108 5.345810 5.652017 5.435554 21 H 1.122538 4.051915 4.657063 4.995013 4.726504 22 H 2.661488 2.248859 3.349016 3.343952 2.926274 23 H 3.355806 3.344969 2.253249 3.344367 4.530129 11 12 13 14 15 11 O 0.000000 12 C 3.535303 0.000000 13 C 2.504039 1.404164 0.000000 14 H 5.593409 2.559887 3.665063 0.000000 15 H 4.678040 3.364236 3.854651 2.502461 0.000000 16 H 3.291453 3.858347 3.373129 4.305491 2.510139 17 H 3.112434 3.667639 2.569221 4.889210 4.305734 18 H 5.425171 4.186735 3.789096 4.228337 4.527873 19 H 4.705970 3.232879 2.699559 4.162621 4.924924 20 H 6.280223 3.798483 4.195758 2.604495 3.823325 21 H 5.709473 2.734561 3.276125 2.495723 4.310705 22 H 4.537351 1.093054 2.233036 2.481113 4.038481 23 H 2.937714 2.228822 1.093115 4.402680 4.812278 16 17 18 19 20 16 H 0.000000 17 H 2.503833 0.000000 18 H 3.839064 2.587220 0.000000 19 H 4.308566 2.497988 1.800395 0.000000 20 H 4.494504 4.206977 2.260562 2.907697 0.000000 21 H 4.936019 4.182092 2.891654 2.286033 1.800352 22 H 4.809297 4.403002 4.406238 3.309833 3.667010 23 H 4.056634 2.505186 3.658443 2.213399 4.426402 21 22 23 21 H 0.000000 22 H 2.239304 0.000000 23 H 3.357508 2.693595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297901 1.357262 0.303491 2 6 0 -0.833295 0.694104 1.436649 3 6 0 -0.840191 -0.703035 1.433362 4 6 0 -1.305476 -1.356383 0.293134 5 6 0 -2.397491 -0.755135 -0.520704 6 6 0 -2.403934 0.766928 -0.502152 7 6 0 1.465350 1.137535 -0.243395 8 6 0 1.462755 -1.140198 -0.246569 9 8 0 2.156302 -0.002056 0.212632 10 8 0 1.948236 2.218146 0.054910 11 8 0 1.936865 -2.221601 0.062714 12 6 0 0.274309 0.702955 -1.024136 13 6 0 0.274705 -0.701193 -1.030810 14 1 0 -1.144508 2.444395 0.203613 15 1 0 -0.324477 1.245816 2.241570 16 1 0 -0.340683 -1.264268 2.237560 17 1 0 -1.164985 -2.444751 0.189105 18 1 0 -3.375322 -1.133841 -0.110284 19 1 0 -2.334531 -1.123854 -1.579324 20 1 0 -3.375264 1.126157 -0.059776 21 1 0 -2.369226 1.161757 -1.552388 22 1 0 -0.151112 1.354566 -1.791722 23 1 0 -0.144101 -1.338930 -1.813621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587783 0.8607672 0.6524382 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 468.8757169066 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001600 -0.000874 0.003974 Ang= 0.50 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) = -0.514425642736E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407032 0.000571060 0.000764354 2 6 -0.000009107 0.000034336 0.000235782 3 6 -0.001324820 0.000031628 -0.000988646 4 6 0.000766804 -0.000810019 0.002073680 5 6 -0.000542936 0.000801376 -0.000536518 6 6 0.000334339 0.000385861 -0.000439402 7 6 0.000899340 -0.000380731 -0.000390315 8 6 -0.000364976 -0.000489294 0.000450952 9 8 -0.000656824 0.000298503 0.000107567 10 8 0.000061173 -0.000055205 0.000232311 11 8 0.000193664 -0.000017047 -0.000392499 12 6 0.003724277 0.002100898 -0.001683622 13 6 -0.003116098 -0.002083166 0.000482781 14 1 -0.000124420 0.000155381 -0.000262304 15 1 0.000017331 0.000079163 0.000178422 16 1 0.000004381 0.000090768 0.000065011 17 1 0.000055108 -0.000372736 -0.000244974 18 1 0.000092307 0.000085703 0.000100044 19 1 -0.000158597 0.000175491 0.000003339 20 1 0.000121221 -0.000069212 0.000115757 21 1 0.000091550 -0.000033385 -0.000009527 22 1 -0.000150462 -0.000221259 -0.000420727 23 1 -0.000320289 -0.000278116 0.000558532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724277 RMS 0.000852817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003913975 RMS 0.000421632 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 9 10 11 12 15 17 18 21 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 --- -0.07152 -0.00087 0.00332 0.00778 0.00930 Eigenvalues --- 0.01019 0.01165 0.01381 0.01584 0.01936 Eigenvalues --- 0.02087 0.02598 0.02760 0.02920 0.03238 Eigenvalues --- 0.03387 0.03464 0.03590 0.03686 0.03708 Eigenvalues --- 0.03979 0.04016 0.04078 0.04245 0.05062 Eigenvalues --- 0.05760 0.06540 0.06624 0.06946 0.07182 Eigenvalues --- 0.07978 0.09856 0.09905 0.10048 0.10193 Eigenvalues --- 0.11262 0.13386 0.15222 0.15569 0.20151 Eigenvalues --- 0.26137 0.26640 0.27859 0.28322 0.31053 Eigenvalues --- 0.32022 0.32605 0.33123 0.33197 0.33585 Eigenvalues --- 0.33823 0.34284 0.35418 0.35659 0.35845 Eigenvalues --- 0.37253 0.37970 0.42340 0.50464 0.52107 Eigenvalues --- 0.70545 1.20859 1.21836 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 0.56851 0.56111 -0.15612 -0.13839 -0.13037 D85 D32 D69 D77 R7 1 0.13019 0.12058 -0.12006 0.11866 -0.11786 RFO step: Lambda0=5.283981500D-07 Lambda=-8.72863223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05787283 RMS(Int)= 0.00241702 Iteration 2 RMS(Cart)= 0.00283803 RMS(Int)= 0.00061682 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00061682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00039 0.00000 -0.00509 -0.00501 2.62686 R2 2.81618 0.00018 0.00000 0.01596 0.01597 2.83215 R3 4.08048 0.00091 0.00000 -0.02016 -0.02035 4.06012 R4 2.08330 0.00002 0.00000 -0.00052 -0.00052 2.08278 R5 2.64025 0.00057 0.00000 0.00108 0.00105 2.64130 R6 2.07971 0.00010 0.00000 0.00120 0.00120 2.08091 R7 2.63444 -0.00116 0.00000 -0.01953 -0.01965 2.61479 R8 2.07975 -0.00001 0.00000 0.00200 0.00200 2.08175 R9 2.81330 0.00150 0.00000 0.01304 0.01305 2.82635 R10 4.08770 0.00037 0.00000 0.00798 0.00815 4.09585 R11 2.08308 0.00013 0.00000 0.00086 0.00086 2.08394 R12 2.87652 0.00085 0.00000 -0.00207 -0.00196 2.87456 R13 2.12795 0.00005 0.00000 -0.00199 -0.00199 2.12596 R14 2.12171 0.00004 0.00000 0.00156 0.00156 2.12327 R15 2.12812 -0.00002 0.00000 0.00020 0.00020 2.12832 R16 2.12129 0.00001 0.00000 -0.00212 -0.00212 2.11917 R17 2.66179 0.00060 0.00000 -0.00057 -0.00027 2.66152 R18 2.30662 0.00006 0.00000 0.00026 0.00026 2.30688 R19 2.81372 0.00053 0.00000 0.00481 0.00473 2.81845 R20 2.66394 0.00008 0.00000 -0.00018 0.00008 2.66402 R21 2.30660 -0.00025 0.00000 0.00011 0.00011 2.30672 R22 2.81514 -0.00005 0.00000 -0.00373 -0.00385 2.81128 R23 2.65349 0.00391 0.00000 0.03830 0.03791 2.69140 R24 2.06557 0.00017 0.00000 -0.00085 -0.00085 2.06472 R25 2.06569 -0.00004 0.00000 -0.00230 -0.00230 2.06338 A1 2.09303 -0.00034 0.00000 -0.01981 -0.02088 2.07215 A2 1.68411 0.00011 0.00000 0.00322 0.00404 1.68815 A3 2.09076 0.00035 0.00000 0.03039 0.03029 2.12105 A4 1.65887 0.00021 0.00000 0.03017 0.02952 1.68839 A5 2.03188 -0.00006 0.00000 -0.01664 -0.01557 2.01631 A6 1.71308 -0.00021 0.00000 -0.01853 -0.01823 1.69484 A7 2.06302 0.00011 0.00000 -0.00494 -0.00565 2.05737 A8 2.10669 0.00002 0.00000 0.00282 0.00288 2.10956 A9 2.10053 -0.00011 0.00000 -0.00313 -0.00297 2.09757 A10 2.06261 0.00049 0.00000 0.00816 0.00731 2.06992 A11 2.10132 -0.00027 0.00000 -0.01114 -0.01090 2.09042 A12 2.10615 -0.00019 0.00000 -0.00202 -0.00184 2.10431 A13 2.09747 -0.00035 0.00000 0.01723 0.01630 2.11377 A14 1.68589 0.00027 0.00000 0.00875 0.00941 1.69529 A15 2.09137 0.00006 0.00000 0.00457 0.00460 2.09597 A16 1.64981 0.00012 0.00000 -0.02835 -0.02908 1.62073 A17 2.02712 0.00028 0.00000 -0.01533 -0.01455 2.01257 A18 1.71954 -0.00036 0.00000 0.00240 0.00219 1.72173 A19 1.98261 -0.00010 0.00000 -0.00788 -0.01151 1.97110 A20 1.87747 0.00002 0.00000 0.01295 0.01429 1.89176 A21 1.91949 0.00013 0.00000 -0.00473 -0.00389 1.91560 A22 1.90516 -0.00008 0.00000 0.00724 0.00830 1.91346 A23 1.91783 0.00007 0.00000 -0.00134 -0.00030 1.91753 A24 1.85657 -0.00004 0.00000 -0.00572 -0.00625 1.85032 A25 1.98182 0.00013 0.00000 0.00138 -0.00238 1.97944 A26 1.87698 -0.00018 0.00000 -0.01533 -0.01450 1.86248 A27 1.92145 -0.00006 0.00000 -0.00149 -0.00006 1.92138 A28 1.90435 -0.00009 0.00000 0.00164 0.00285 1.90720 A29 1.91789 0.00013 0.00000 0.00696 0.00788 1.92577 A30 1.85666 0.00006 0.00000 0.00679 0.00619 1.86285 A31 2.02981 0.00000 0.00000 0.00321 0.00322 2.03303 A32 1.90288 -0.00039 0.00000 -0.00082 -0.00128 1.90160 A33 2.35040 0.00039 0.00000 -0.00199 -0.00197 2.34842 A34 2.02824 0.00003 0.00000 -0.00198 -0.00179 2.02646 A35 1.90278 -0.00018 0.00000 -0.00063 -0.00103 1.90176 A36 2.35216 0.00015 0.00000 0.00260 0.00279 2.35495 A37 1.88220 0.00118 0.00000 0.01020 0.01020 1.89241 A38 1.74324 0.00051 0.00000 -0.03438 -0.03391 1.70933 A39 1.88194 -0.00050 0.00000 0.00917 0.00849 1.89042 A40 1.53853 0.00022 0.00000 0.03156 0.03189 1.57042 A41 1.86934 -0.00046 0.00000 -0.00710 -0.00696 1.86238 A42 2.10083 0.00022 0.00000 0.01346 0.01386 2.11469 A43 2.20546 0.00016 0.00000 -0.01122 -0.01184 2.19361 A44 1.74276 0.00031 0.00000 0.00667 0.00687 1.74963 A45 1.87525 -0.00019 0.00000 -0.01879 -0.01902 1.85623 A46 1.55251 -0.00010 0.00000 0.00879 0.00900 1.56151 A47 1.86754 -0.00015 0.00000 -0.00150 -0.00134 1.86621 A48 2.10670 -0.00018 0.00000 -0.01303 -0.01289 2.09381 A49 2.19778 0.00033 0.00000 0.01545 0.01515 2.21292 D1 0.58501 0.00011 0.00000 0.01274 0.01204 0.59706 D2 -2.72814 0.00019 0.00000 -0.02204 -0.02251 -2.75065 D3 -1.15422 -0.00013 0.00000 -0.02038 -0.02019 -1.17441 D4 1.81581 -0.00005 0.00000 -0.05517 -0.05475 1.76106 D5 -2.95669 -0.00004 0.00000 -0.00816 -0.00878 -2.96547 D6 0.01335 0.00004 0.00000 -0.04295 -0.04334 -0.03000 D7 -0.57464 0.00013 0.00000 -0.11657 -0.11660 -0.69123 D8 1.53407 -0.00002 0.00000 -0.12431 -0.12445 1.40962 D9 -2.73323 -0.00008 0.00000 -0.12557 -0.12517 -2.85840 D10 1.17897 0.00032 0.00000 -0.09853 -0.09887 1.08010 D11 -2.99551 0.00016 0.00000 -0.10628 -0.10672 -3.10223 D12 -0.97963 0.00011 0.00000 -0.10753 -0.10744 -1.08707 D13 2.95400 0.00018 0.00000 -0.10688 -0.10738 2.84662 D14 -1.22047 0.00002 0.00000 -0.11463 -0.11523 -1.33570 D15 0.79541 -0.00003 0.00000 -0.11588 -0.11595 0.67946 D16 -0.94431 0.00001 0.00000 -0.00448 -0.00447 -0.94877 D17 1.00510 -0.00044 0.00000 -0.02365 -0.02350 0.98160 D18 -3.04775 -0.00029 0.00000 -0.02170 -0.02151 -3.06926 D19 -3.05499 0.00030 0.00000 0.00959 0.01039 -3.04460 D20 -1.10559 -0.00016 0.00000 -0.00958 -0.00864 -1.11423 D21 1.12475 0.00000 0.00000 -0.00763 -0.00665 1.11810 D22 1.17505 0.00035 0.00000 0.02362 0.02372 1.19877 D23 3.12445 -0.00010 0.00000 0.00444 0.00469 3.12915 D24 -0.92840 0.00005 0.00000 0.00639 0.00668 -0.92172 D25 0.00561 -0.00003 0.00000 0.03790 0.03786 0.04347 D26 2.97513 0.00010 0.00000 0.00523 0.00551 2.98064 D27 -2.96505 -0.00012 0.00000 0.07195 0.07157 -2.89348 D28 0.00447 0.00001 0.00000 0.03928 0.03923 0.04369 D29 -0.58259 0.00001 0.00000 0.00650 0.00716 -0.57543 D30 1.14801 0.00024 0.00000 -0.01787 -0.01796 1.13005 D31 2.95936 -0.00001 0.00000 -0.00844 -0.00826 2.95110 D32 2.73157 -0.00011 0.00000 0.04020 0.04069 2.77226 D33 -1.82101 0.00012 0.00000 0.01582 0.01557 -1.80545 D34 -0.00967 -0.00013 0.00000 0.02525 0.02527 0.01560 D35 0.54271 0.00003 0.00000 -0.11287 -0.11286 0.42985 D36 -1.56786 0.00019 0.00000 -0.12607 -0.12598 -1.69384 D37 2.70030 0.00015 0.00000 -0.12397 -0.12440 2.57590 D38 -1.20835 -0.00029 0.00000 -0.10917 -0.10889 -1.31723 D39 2.96426 -0.00013 0.00000 -0.12238 -0.12200 2.84226 D40 0.94924 -0.00017 0.00000 -0.12028 -0.12042 0.82882 D41 -2.98506 0.00001 0.00000 -0.09438 -0.09430 -3.07937 D42 1.18754 0.00016 0.00000 -0.10759 -0.10741 1.08013 D43 -0.82747 0.00013 0.00000 -0.10549 -0.10584 -0.93331 D44 0.93867 0.00005 0.00000 -0.02244 -0.02249 0.91618 D45 -1.00647 0.00015 0.00000 -0.01768 -0.01788 -1.02435 D46 3.05068 -0.00013 0.00000 -0.03348 -0.03324 3.01744 D47 3.05252 -0.00024 0.00000 -0.00863 -0.00975 3.04277 D48 1.10737 -0.00014 0.00000 -0.00387 -0.00513 1.10224 D49 -1.11866 -0.00042 0.00000 -0.01967 -0.02050 -1.13916 D50 -1.18319 0.00001 0.00000 -0.02989 -0.03016 -1.21336 D51 -3.12834 0.00011 0.00000 -0.02512 -0.02555 3.12930 D52 0.92881 -0.00017 0.00000 -0.04092 -0.04091 0.88790 D53 0.02168 -0.00004 0.00000 0.15669 0.15619 0.17786 D54 -2.07156 0.00017 0.00000 0.17412 0.17410 -1.89747 D55 2.18221 0.00007 0.00000 0.16107 0.16043 2.34264 D56 2.11664 -0.00014 0.00000 0.17312 0.17263 2.28927 D57 0.02340 0.00006 0.00000 0.19055 0.19054 0.21394 D58 -2.00601 -0.00003 0.00000 0.17750 0.17687 -1.82914 D59 -2.13682 -0.00019 0.00000 0.16963 0.16970 -1.96711 D60 2.05312 0.00001 0.00000 0.18706 0.18762 2.24074 D61 0.02372 -0.00008 0.00000 0.17401 0.17395 0.19766 D62 -3.12512 -0.00012 0.00000 -0.05924 -0.05941 3.09865 D63 0.00408 0.00000 0.00000 -0.03210 -0.03219 -0.02812 D64 1.95296 -0.00045 0.00000 0.01983 0.01970 1.97266 D65 -0.00627 0.00004 0.00000 0.02593 0.02580 0.01953 D66 -2.69528 0.00016 0.00000 0.03931 0.03952 -2.65576 D67 -1.20426 -0.00030 0.00000 0.05411 0.05394 -1.15031 D68 3.11970 0.00018 0.00000 0.06020 0.06005 -3.10343 D69 0.43069 0.00030 0.00000 0.07358 0.07376 0.50446 D70 3.13897 -0.00007 0.00000 0.02207 0.02219 -3.12202 D71 -0.00050 -0.00003 0.00000 0.02633 0.02635 0.02585 D72 -1.95462 0.00019 0.00000 0.00819 0.00845 -1.94617 D73 -0.00344 0.00005 0.00000 -0.01011 -0.00998 -0.01342 D74 2.67612 0.00015 0.00000 -0.00338 -0.00337 2.67275 D75 1.18965 0.00023 0.00000 0.01358 0.01373 1.20338 D76 3.14083 0.00010 0.00000 -0.00472 -0.00469 3.13613 D77 -0.46280 0.00020 0.00000 0.00201 0.00192 -0.46088 D78 0.00166 -0.00002 0.00000 0.02788 0.02780 0.02946 D79 -1.85673 -0.00022 0.00000 0.02874 0.02839 -1.82834 D80 1.77789 -0.00014 0.00000 0.03166 0.03125 1.80914 D81 1.86413 0.00015 0.00000 -0.01020 -0.00994 1.85419 D82 0.00574 -0.00005 0.00000 -0.00933 -0.00935 -0.00361 D83 -2.64283 0.00003 0.00000 -0.00642 -0.00649 -2.64932 D84 -1.76508 0.00003 0.00000 -0.01622 -0.01574 -1.78082 D85 2.65971 -0.00018 0.00000 -0.01536 -0.01515 2.64456 D86 0.01115 -0.00010 0.00000 -0.01245 -0.01229 -0.00114 Item Value Threshold Converged? Maximum Force 0.003914 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.306644 0.001800 NO RMS Displacement 0.057807 0.001200 NO Predicted change in Energy=-3.314175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997162 1.281400 0.168104 2 6 0 0.903954 0.590286 1.370596 3 6 0 -0.327709 0.018735 1.702169 4 6 0 -1.370969 0.123452 0.799265 5 6 0 -1.514505 1.324947 -0.079797 6 6 0 -0.196610 2.046478 -0.317379 7 6 0 1.841497 -1.264618 -0.560271 8 6 0 -0.128689 -2.292612 -0.023786 9 8 0 1.274606 -2.389564 0.069627 10 8 0 3.058494 -1.176103 -0.524155 11 8 0 -0.765372 -3.192755 0.500036 12 6 0 0.747053 -0.419957 -1.119914 13 6 0 -0.478812 -1.061128 -0.781423 14 1 0 1.968979 1.613565 -0.231889 15 1 0 1.807162 0.330719 1.944544 16 1 0 -0.400478 -0.661044 2.565976 17 1 0 -2.291831 -0.464829 0.947744 18 1 0 -2.249997 2.029008 0.398741 19 1 0 -1.967826 1.024260 -1.062923 20 1 0 -0.202767 3.025064 0.240108 21 1 0 -0.078759 2.294966 -1.404547 22 1 0 0.913791 0.216454 -1.992246 23 1 0 -1.418171 -1.010372 -1.335738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390077 0.000000 3 C 2.388088 1.397714 0.000000 4 C 2.710581 2.391575 1.383689 0.000000 5 C 2.524246 2.914157 2.508003 1.495640 0.000000 6 C 1.498708 2.486161 2.864874 2.514764 1.521151 7 C 2.779504 2.836883 3.386899 3.754333 4.266081 8 C 3.752056 3.364782 2.891514 2.838669 3.874320 9 O 3.682751 3.272524 3.321522 3.721114 4.647479 10 O 3.281408 3.369311 4.224988 4.802128 5.231159 11 O 4.820246 4.225627 3.456926 3.384305 4.615954 12 C 2.148525 2.692183 3.051510 2.909391 3.039930 13 C 2.927036 3.044733 2.712410 2.167429 2.694122 14 H 1.102160 2.179297 3.399830 3.799864 3.498728 15 H 2.171551 1.101170 2.171118 3.384545 4.014962 16 H 3.387665 2.167095 1.101615 2.162997 3.490749 17 H 3.804553 3.391919 2.158881 1.102772 2.205306 18 H 3.340082 3.600254 3.071696 2.136411 1.125011 19 H 3.220668 3.789125 3.368501 2.153006 1.123587 20 H 2.117870 2.903614 3.345332 3.177530 2.171035 21 H 2.158275 3.401922 3.859390 3.352919 2.181116 22 H 2.410016 3.383572 3.902451 3.608505 3.283723 23 H 3.653435 3.908787 3.387779 2.417855 2.653372 6 7 8 9 10 6 C 0.000000 7 C 3.895668 0.000000 8 C 4.349541 2.286092 0.000000 9 O 4.689639 1.408418 1.409738 0.000000 10 O 4.585137 1.220746 3.413956 2.237704 0.000000 11 O 5.333031 3.411411 1.220661 2.234251 4.442725 12 C 2.760047 1.491462 2.339926 2.360651 2.503886 13 C 3.154709 2.339690 1.487666 2.358708 3.548512 14 H 2.210090 2.899660 4.438664 4.074078 3.009105 15 H 3.474942 2.969912 3.808374 3.346471 3.151320 16 H 3.960552 3.894120 3.072906 3.467772 4.666763 17 H 3.506729 4.471931 2.993968 4.146705 5.594495 18 H 2.174749 5.339288 4.832688 5.661707 6.269334 19 H 2.176688 4.472422 3.932413 4.842544 5.513235 20 H 1.126260 4.818816 5.324735 5.615148 5.373056 21 H 1.121414 4.131685 4.791123 5.094076 4.760858 22 H 2.717932 2.259373 3.355147 3.342580 2.948603 23 H 3.445808 3.360271 2.242347 3.335906 4.552654 11 12 13 14 15 11 O 0.000000 12 C 3.549659 0.000000 13 C 2.503615 1.424227 0.000000 14 H 5.577912 2.533161 3.667105 0.000000 15 H 4.595586 3.328400 3.820185 2.531548 0.000000 16 H 3.287981 3.867910 3.372133 4.314651 2.498689 17 H 3.157863 3.675872 2.575389 4.885259 4.292814 18 H 5.429658 4.157650 3.752176 4.286029 4.661999 19 H 4.655314 3.075643 2.577838 4.066489 4.876104 20 H 6.248628 3.823609 4.220982 2.632792 3.768874 21 H 5.849270 2.851980 3.436814 2.456148 4.316407 22 H 4.544641 1.092604 2.244471 2.482781 4.038501 23 H 2.925578 2.254632 1.091895 4.424513 4.791821 16 17 18 19 20 16 H 0.000000 17 H 2.496876 0.000000 18 H 3.918419 2.553895 0.000000 19 H 4.297177 2.522924 1.795996 0.000000 20 H 4.363042 4.128473 2.282201 2.969266 0.000000 21 H 4.960498 4.248227 2.834935 2.302168 1.803694 22 H 4.824385 4.402692 4.360244 3.133673 3.757446 23 H 4.047357 2.505033 3.596969 2.125153 4.499471 21 22 23 21 H 0.000000 22 H 2.377132 0.000000 23 H 3.567074 2.715538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291693 1.340127 0.293461 2 6 0 -0.805176 0.693016 1.423444 3 6 0 -0.830205 -0.704399 1.437972 4 6 0 -1.285892 -1.370371 0.313950 5 6 0 -2.359928 -0.786604 -0.547794 6 6 0 -2.442362 0.728977 -0.447203 7 6 0 1.425006 1.161323 -0.266195 8 6 0 1.487360 -1.123763 -0.239490 9 8 0 2.153641 0.043745 0.185194 10 8 0 1.850407 2.257397 0.062252 11 8 0 1.992252 -2.182926 0.097065 12 6 0 0.249991 0.687819 -1.053337 13 6 0 0.289797 -0.735695 -1.032206 14 1 0 -1.152971 2.423414 0.145126 15 1 0 -0.240603 1.244613 2.191281 16 1 0 -0.317291 -1.252334 2.244348 17 1 0 -1.150730 -2.461195 0.224837 18 1 0 -3.343936 -1.239656 -0.244279 19 1 0 -2.195688 -1.089925 -1.617126 20 1 0 -3.376567 1.014082 0.113545 21 1 0 -2.527698 1.183348 -1.468885 22 1 0 -0.183717 1.301582 -1.846417 23 1 0 -0.102592 -1.412241 -1.794146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568509 0.8676415 0.6561040 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 469.2710078377 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.002997 -0.002077 -0.010029 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501603876460E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004925061 0.005383508 -0.007134592 2 6 0.001357465 -0.003230055 0.002024208 3 6 0.007632975 -0.003243545 0.005777146 4 6 -0.010114266 0.003488245 -0.009225222 5 6 0.001139144 -0.001592066 0.001400408 6 6 0.004170971 -0.001588770 0.001253021 7 6 -0.003801351 0.001047589 -0.000892062 8 6 0.001888528 0.001076936 -0.001761062 9 8 0.001343841 -0.000101036 0.001541796 10 8 -0.000242267 -0.001243353 -0.000787340 11 8 0.000213757 0.000094063 -0.000346186 12 6 -0.011998316 -0.007441900 0.004739280 13 6 0.013123243 0.005453326 -0.000826534 14 1 0.000777820 -0.000733549 0.001820195 15 1 -0.000282833 0.001549408 0.000956942 16 1 -0.000452618 0.000734379 0.000680232 17 1 0.000164770 -0.000718134 0.000060908 18 1 0.000950691 0.000044422 0.000931286 19 1 -0.000396033 0.000713396 0.000305333 20 1 -0.000449945 0.000202741 -0.000491607 21 1 -0.000428844 -0.000734543 -0.000054664 22 1 -0.000185501 0.000135166 0.000707500 23 1 0.000513828 0.000703771 -0.000678988 ------------------------------------------------------------------- Cartesian Forces: Max 0.013123243 RMS 0.003651203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012493092 RMS 0.001525364 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 13 14 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 --- -0.07217 -0.00264 0.00136 0.00780 0.00871 Eigenvalues --- 0.01016 0.01228 0.01451 0.01677 0.01991 Eigenvalues --- 0.02157 0.02595 0.02831 0.02902 0.03241 Eigenvalues --- 0.03385 0.03481 0.03588 0.03700 0.03738 Eigenvalues --- 0.03969 0.04064 0.04096 0.04274 0.05069 Eigenvalues --- 0.05776 0.06545 0.06621 0.06952 0.07078 Eigenvalues --- 0.08032 0.09782 0.09945 0.09996 0.10120 Eigenvalues --- 0.11258 0.13389 0.15202 0.15598 0.20235 Eigenvalues --- 0.26065 0.26565 0.28140 0.29074 0.30986 Eigenvalues --- 0.32236 0.32666 0.33123 0.33204 0.33652 Eigenvalues --- 0.33862 0.34353 0.35419 0.35674 0.35895 Eigenvalues --- 0.37392 0.38000 0.42335 0.50928 0.52263 Eigenvalues --- 0.70582 1.20853 1.21838 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.56489 -0.56227 0.16767 0.14504 0.12784 D85 D32 D77 D74 D69 1 -0.12770 -0.12215 -0.12195 -0.11786 0.11731 RFO step: Lambda0=3.991971245D-07 Lambda=-2.68167874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09628032 RMS(Int)= 0.00413402 Iteration 2 RMS(Cart)= 0.00569962 RMS(Int)= 0.00088791 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00088786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62686 0.00374 0.00000 0.03345 0.03334 2.66020 R2 2.83215 -0.00403 0.00000 -0.04276 -0.04243 2.78972 R3 4.06012 0.00051 0.00000 -0.05941 -0.05964 4.00048 R4 2.08278 -0.00020 0.00000 -0.00027 -0.00027 2.08252 R5 2.64130 -0.00078 0.00000 -0.00355 -0.00367 2.63763 R6 2.08091 -0.00010 0.00000 -0.00135 -0.00135 2.07956 R7 2.61479 0.00871 0.00000 0.05166 0.05166 2.66646 R8 2.08175 0.00011 0.00000 -0.00255 -0.00255 2.07921 R9 2.82635 -0.00281 0.00000 -0.00618 -0.00593 2.82042 R10 4.09585 0.00019 0.00000 0.06694 0.06680 4.16264 R11 2.08394 0.00025 0.00000 -0.00186 -0.00186 2.08208 R12 2.87456 -0.00076 0.00000 0.00897 0.00970 2.88426 R13 2.12596 -0.00020 0.00000 0.00042 0.00042 2.12639 R14 2.12327 -0.00030 0.00000 -0.00084 -0.00084 2.12244 R15 2.12832 -0.00006 0.00000 0.00133 0.00133 2.12965 R16 2.11917 -0.00015 0.00000 0.00041 0.00041 2.11957 R17 2.66152 -0.00221 0.00000 -0.00122 -0.00049 2.66103 R18 2.30688 -0.00035 0.00000 -0.00137 -0.00137 2.30551 R19 2.81845 -0.00171 0.00000 0.00394 0.00366 2.82211 R20 2.66402 -0.00174 0.00000 0.00313 0.00386 2.66788 R21 2.30672 -0.00033 0.00000 -0.00156 -0.00156 2.30516 R22 2.81128 -0.00021 0.00000 -0.00291 -0.00318 2.80810 R23 2.69140 -0.01249 0.00000 -0.07254 -0.07404 2.61736 R24 2.06472 -0.00051 0.00000 0.00528 0.00528 2.07001 R25 2.06338 -0.00006 0.00000 0.00027 0.00027 2.06365 A1 2.07215 0.00137 0.00000 0.00551 0.00562 2.07778 A2 1.68815 -0.00045 0.00000 -0.01204 -0.01184 1.67631 A3 2.12105 -0.00162 0.00000 -0.03019 -0.03042 2.09063 A4 1.68839 -0.00050 0.00000 0.02799 0.02590 1.71429 A5 2.01631 0.00018 0.00000 0.01356 0.01339 2.02971 A6 1.69484 0.00115 0.00000 0.01304 0.01399 1.70884 A7 2.05737 -0.00059 0.00000 0.00014 0.00012 2.05750 A8 2.10956 0.00039 0.00000 -0.00203 -0.00201 2.10755 A9 2.09757 0.00025 0.00000 0.00523 0.00498 2.10255 A10 2.06992 -0.00199 0.00000 -0.00204 -0.00231 2.06761 A11 2.09042 0.00105 0.00000 0.01121 0.01077 2.10119 A12 2.10431 0.00099 0.00000 -0.00054 -0.00097 2.10335 A13 2.11377 -0.00008 0.00000 -0.02412 -0.02390 2.08987 A14 1.69529 -0.00086 0.00000 0.01457 0.01264 1.70794 A15 2.09597 -0.00034 0.00000 0.00058 -0.00008 2.09589 A16 1.62073 -0.00033 0.00000 -0.04487 -0.04547 1.57526 A17 2.01257 0.00050 0.00000 0.02469 0.02533 2.03790 A18 1.72173 0.00105 0.00000 0.02603 0.02762 1.74935 A19 1.97110 0.00076 0.00000 0.02023 0.01989 1.99099 A20 1.89176 -0.00026 0.00000 -0.00495 -0.00479 1.88697 A21 1.91560 -0.00009 0.00000 -0.00016 -0.00002 1.91558 A22 1.91346 0.00014 0.00000 -0.00888 -0.00844 1.90502 A23 1.91753 -0.00084 0.00000 -0.00983 -0.01013 1.90740 A24 1.85032 0.00027 0.00000 0.00251 0.00240 1.85272 A25 1.97944 0.00031 0.00000 -0.00079 -0.00137 1.97807 A26 1.86248 -0.00002 0.00000 -0.00214 -0.00202 1.86046 A27 1.92138 0.00038 0.00000 0.00950 0.00971 1.93110 A28 1.90720 0.00023 0.00000 -0.00663 -0.00607 1.90113 A29 1.92577 -0.00099 0.00000 -0.00777 -0.00798 1.91779 A30 1.86285 0.00012 0.00000 0.00848 0.00836 1.87121 A31 2.03303 -0.00154 0.00000 -0.00714 -0.00699 2.02604 A32 1.90160 0.00156 0.00000 -0.00108 -0.00232 1.89929 A33 2.34842 -0.00001 0.00000 0.00754 0.00771 2.35613 A34 2.02646 -0.00051 0.00000 0.00211 0.00222 2.02867 A35 1.90176 0.00091 0.00000 -0.00446 -0.00597 1.89579 A36 2.35495 -0.00040 0.00000 0.00198 0.00195 2.35690 A37 1.89241 -0.00386 0.00000 -0.01402 -0.01417 1.87824 A38 1.70933 -0.00038 0.00000 0.04157 0.04372 1.75305 A39 1.89042 0.00163 0.00000 0.02082 0.01659 1.90701 A40 1.57042 -0.00080 0.00000 -0.03148 -0.03009 1.54033 A41 1.86238 0.00082 0.00000 0.00461 0.00348 1.86586 A42 2.11469 -0.00038 0.00000 -0.01929 -0.01884 2.09585 A43 2.19361 -0.00066 0.00000 0.00129 0.00181 2.19542 A44 1.74963 -0.00013 0.00000 -0.00309 -0.00151 1.74812 A45 1.85623 0.00130 0.00000 0.00857 0.00543 1.86166 A46 1.56151 -0.00065 0.00000 -0.05190 -0.05041 1.51110 A47 1.86621 0.00060 0.00000 0.01448 0.01417 1.88038 A48 2.09381 0.00033 0.00000 -0.00227 -0.00290 2.09091 A49 2.21292 -0.00117 0.00000 0.01237 0.01191 2.22483 D1 0.59706 0.00043 0.00000 0.01770 0.01774 0.61480 D2 -2.75065 0.00073 0.00000 0.03652 0.03594 -2.71471 D3 -1.17441 0.00096 0.00000 -0.00913 -0.00680 -1.18121 D4 1.76106 0.00127 0.00000 0.00969 0.01140 1.77246 D5 -2.96547 0.00029 0.00000 -0.00911 -0.00840 -2.97387 D6 -0.03000 0.00060 0.00000 0.00971 0.00979 -0.02020 D7 -0.69123 -0.00073 0.00000 0.01339 0.01296 -0.67827 D8 1.40962 -0.00026 0.00000 0.00321 0.00324 1.41287 D9 -2.85840 0.00006 0.00000 0.01685 0.01698 -2.84142 D10 1.08010 -0.00123 0.00000 0.01699 0.01580 1.09589 D11 -3.10223 -0.00077 0.00000 0.00681 0.00608 -3.09615 D12 -1.08707 -0.00044 0.00000 0.02045 0.01982 -1.06725 D13 2.84662 -0.00015 0.00000 0.04890 0.04852 2.89514 D14 -1.33570 0.00031 0.00000 0.03872 0.03880 -1.29691 D15 0.67946 0.00064 0.00000 0.05237 0.05254 0.73200 D16 -0.94877 0.00027 0.00000 0.09650 0.09662 -0.85215 D17 0.98160 0.00145 0.00000 0.12409 0.12429 1.10590 D18 -3.06926 0.00082 0.00000 0.11765 0.11772 -2.95155 D19 -3.04460 -0.00094 0.00000 0.08758 0.08806 -2.95654 D20 -1.11423 0.00025 0.00000 0.11517 0.11573 -0.99849 D21 1.11810 -0.00039 0.00000 0.10873 0.10916 1.22725 D22 1.19877 -0.00125 0.00000 0.06553 0.06559 1.26436 D23 3.12915 -0.00006 0.00000 0.09312 0.09326 -3.06078 D24 -0.92172 -0.00070 0.00000 0.08668 0.08668 -0.83504 D25 0.04347 -0.00020 0.00000 -0.01983 -0.01939 0.02408 D26 2.98064 0.00018 0.00000 0.02704 0.02677 3.00741 D27 -2.89348 -0.00052 0.00000 -0.03763 -0.03667 -2.93016 D28 0.04369 -0.00014 0.00000 0.00925 0.00949 0.05318 D29 -0.57543 0.00024 0.00000 0.00992 0.00954 -0.56589 D30 1.13005 -0.00071 0.00000 -0.03921 -0.04099 1.08905 D31 2.95110 -0.00009 0.00000 0.00107 0.00002 2.95111 D32 2.77226 -0.00015 0.00000 -0.03875 -0.03809 2.73417 D33 -1.80545 -0.00110 0.00000 -0.08789 -0.08863 -1.89408 D34 0.01560 -0.00048 0.00000 -0.04761 -0.04762 -0.03202 D35 0.42985 0.00064 0.00000 0.02455 0.02468 0.45453 D36 -1.69384 0.00014 0.00000 0.02609 0.02580 -1.66804 D37 2.57590 0.00002 0.00000 0.02593 0.02561 2.60151 D38 -1.31723 0.00187 0.00000 0.03911 0.04027 -1.27697 D39 2.84226 0.00137 0.00000 0.04065 0.04139 2.88365 D40 0.82882 0.00125 0.00000 0.04049 0.04120 0.87002 D41 -3.07937 0.00079 0.00000 0.02860 0.02905 -3.05032 D42 1.08013 0.00029 0.00000 0.03014 0.03017 1.11030 D43 -0.93331 0.00017 0.00000 0.02998 0.02998 -0.90333 D44 0.91618 0.00004 0.00000 0.14651 0.14554 1.06172 D45 -1.02435 -0.00096 0.00000 0.12932 0.12901 -0.89534 D46 3.01744 0.00023 0.00000 0.13330 0.13301 -3.13273 D47 3.04277 -0.00022 0.00000 0.11596 0.11496 -3.12545 D48 1.10224 -0.00122 0.00000 0.09877 0.09843 1.20067 D49 -1.13916 -0.00003 0.00000 0.10275 0.10244 -1.03672 D50 -1.21336 0.00036 0.00000 0.13584 0.13488 -1.07848 D51 3.12930 -0.00064 0.00000 0.11865 0.11835 -3.03554 D52 0.88790 0.00055 0.00000 0.12263 0.12236 1.01026 D53 0.17786 -0.00043 0.00000 -0.03420 -0.03422 0.14365 D54 -1.89747 -0.00077 0.00000 -0.02643 -0.02666 -1.92413 D55 2.34264 -0.00048 0.00000 -0.02827 -0.02861 2.31403 D56 2.28927 -0.00015 0.00000 -0.03325 -0.03306 2.25622 D57 0.21394 -0.00049 0.00000 -0.02548 -0.02550 0.18844 D58 -1.82914 -0.00020 0.00000 -0.02732 -0.02745 -1.85659 D59 -1.96711 -0.00023 0.00000 -0.04099 -0.04067 -2.00778 D60 2.24074 -0.00057 0.00000 -0.03322 -0.03311 2.20763 D61 0.19766 -0.00027 0.00000 -0.03506 -0.03506 0.16260 D62 3.09865 0.00137 0.00000 -0.06926 -0.06955 3.02910 D63 -0.02812 0.00092 0.00000 -0.03074 -0.03083 -0.05895 D64 1.97266 0.00124 0.00000 0.11563 0.11298 2.08564 D65 0.01953 -0.00060 0.00000 0.07614 0.07653 0.09606 D66 -2.65576 -0.00002 0.00000 0.10039 0.10004 -2.55572 D67 -1.15031 0.00068 0.00000 0.16423 0.16238 -0.98793 D68 -3.10343 -0.00115 0.00000 0.12474 0.12593 -2.97750 D69 0.50446 -0.00057 0.00000 0.14899 0.14944 0.65389 D70 -3.12202 -0.00105 0.00000 -0.07363 -0.07186 3.08930 D71 0.02585 -0.00083 0.00000 -0.02464 -0.02306 0.00278 D72 -1.94617 -0.00119 0.00000 0.05960 0.06211 -1.88406 D73 -0.01342 0.00036 0.00000 0.07220 0.07188 0.05846 D74 2.67275 -0.00042 0.00000 0.12312 0.12279 2.79554 D75 1.20338 -0.00091 0.00000 0.12173 0.12409 1.32747 D76 3.13613 0.00064 0.00000 0.13433 0.13385 -3.01320 D77 -0.46088 -0.00014 0.00000 0.18525 0.18476 -0.27612 D78 0.02946 0.00021 0.00000 -0.13905 -0.13960 -0.11013 D79 -1.82834 -0.00041 0.00000 -0.14480 -0.14586 -1.97420 D80 1.80914 -0.00011 0.00000 -0.19533 -0.19689 1.61226 D81 1.85419 0.00077 0.00000 -0.08209 -0.08160 1.77259 D82 -0.00361 0.00015 0.00000 -0.08783 -0.08787 -0.09148 D83 -2.64932 0.00045 0.00000 -0.13836 -0.13889 -2.78821 D84 -1.78082 0.00028 0.00000 -0.11477 -0.11390 -1.89473 D85 2.64456 -0.00034 0.00000 -0.12052 -0.12017 2.52440 D86 -0.00114 -0.00004 0.00000 -0.17105 -0.17120 -0.17234 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.600850 0.001800 NO RMS Displacement 0.096718 0.001200 NO Predicted change in Energy=-1.998691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979987 1.311381 0.107614 2 6 0 0.945010 0.650276 1.349944 3 6 0 -0.252655 0.044961 1.733834 4 6 0 -1.349369 0.102253 0.847867 5 6 0 -1.524480 1.290819 -0.037689 6 6 0 -0.225345 2.024715 -0.358926 7 6 0 1.818588 -1.303437 -0.455640 8 6 0 -0.193464 -2.322557 -0.151815 9 8 0 1.196783 -2.460713 0.051292 10 8 0 3.017067 -1.204552 -0.249920 11 8 0 -0.884074 -3.271014 0.182080 12 6 0 0.778499 -0.430916 -1.077856 13 6 0 -0.448247 -1.019853 -0.819790 14 1 0 1.942474 1.661255 -0.299393 15 1 0 1.871413 0.460977 1.912919 16 1 0 -0.293203 -0.588125 2.632805 17 1 0 -2.244268 -0.512240 1.036256 18 1 0 -2.234953 2.002080 0.467772 19 1 0 -2.021859 0.980469 -0.995683 20 1 0 -0.230823 3.023276 0.163466 21 1 0 -0.163727 2.226745 -1.460488 22 1 0 1.025139 0.177657 -1.954617 23 1 0 -1.388289 -0.857108 -1.351187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407717 0.000000 3 C 2.401628 1.395772 0.000000 4 C 2.726878 2.411760 1.411028 0.000000 5 C 2.508763 2.904169 2.511572 1.492502 0.000000 6 C 1.476256 2.485769 2.880941 2.532912 1.526286 7 C 2.803173 2.800049 3.301821 3.702843 4.252170 8 C 3.827505 3.519821 3.027262 2.866214 3.852416 9 O 3.778739 3.380554 3.348167 3.699489 4.635427 10 O 3.256907 3.208329 4.023387 4.688138 5.186286 11 O 4.947586 4.481737 3.715147 3.469683 4.611804 12 C 2.116963 2.662878 3.032382 2.918989 3.057782 13 C 2.886967 3.072172 2.773640 2.202776 2.666302 14 H 1.102020 2.176540 3.400737 3.818760 3.496495 15 H 2.185624 1.100454 2.171821 3.411225 4.003198 16 H 3.406717 2.170838 1.100268 2.185889 3.489700 17 H 3.818873 3.409008 2.182569 1.101787 2.218664 18 H 3.307964 3.566198 3.059859 2.130276 1.125236 19 H 3.215252 3.796485 3.384601 2.149927 1.123145 20 H 2.097562 2.901972 3.367031 3.201863 2.171502 21 H 2.145907 3.407797 3.869339 3.353762 2.179900 22 H 2.353755 3.339149 3.905770 3.673948 3.378506 23 H 3.526921 3.874610 3.408921 2.399526 2.521391 6 7 8 9 10 6 C 0.000000 7 C 3.906867 0.000000 8 C 4.352319 2.275801 0.000000 9 O 4.723325 1.408158 1.411782 0.000000 10 O 4.577476 1.220021 3.401040 2.232063 0.000000 11 O 5.363894 3.403297 1.219836 2.236886 4.435740 12 C 2.748579 1.493396 2.319605 2.360088 2.509020 13 C 3.087309 2.313345 1.485981 2.353930 3.516713 14 H 2.198882 2.971390 4.522695 4.203529 3.061054 15 H 3.464527 2.953984 4.034217 3.529455 2.960469 16 H 3.972655 3.809177 3.282120 3.520065 4.432603 17 H 3.529691 4.399835 2.982374 4.075235 5.460329 18 H 2.173124 5.311340 4.822245 5.645069 6.195264 19 H 2.173332 4.500767 3.868478 4.826753 5.542676 20 H 1.126964 4.827404 5.355252 5.667873 5.347355 21 H 1.121629 4.171507 4.733883 5.109670 4.832879 22 H 2.742547 2.251695 3.314537 3.318754 2.963828 23 H 3.262196 3.359356 2.239115 3.349790 4.554192 11 12 13 14 15 11 O 0.000000 12 C 3.523882 0.000000 13 C 2.502282 1.385045 0.000000 14 H 5.705126 2.517543 3.629697 0.000000 15 H 4.951390 3.306761 3.878321 2.517944 0.000000 16 H 3.681450 3.865522 3.482935 4.319230 2.510859 17 H 3.192269 3.689607 2.632161 4.902738 4.319088 18 H 5.450873 4.170051 3.739281 4.260939 4.617975 19 H 4.555962 3.136999 2.551173 4.082183 4.887474 20 H 6.328125 3.806712 4.166649 2.606254 3.747714 21 H 5.782930 2.845585 3.321422 2.470627 4.317361 22 H 4.483737 1.095400 2.211951 2.404648 3.969167 23 H 2.903805 2.225156 1.092038 4.306089 4.797644 16 17 18 19 20 16 H 0.000000 17 H 2.522178 0.000000 18 H 3.894474 2.577802 0.000000 19 H 4.314471 2.531091 1.797442 0.000000 20 H 4.375356 4.161201 2.269798 2.953726 0.000000 21 H 4.969436 4.250225 2.838774 2.285148 1.810025 22 H 4.834138 4.484451 4.452493 3.293669 3.763146 23 H 4.140502 2.559593 3.492909 1.975977 4.323342 21 22 23 21 H 0.000000 22 H 2.419985 0.000000 23 H 3.319887 2.694346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417069 1.296828 0.055096 2 6 0 -0.924338 0.884766 1.307729 3 6 0 -0.821040 -0.485962 1.549829 4 6 0 -1.185973 -1.380000 0.520985 5 6 0 -2.275756 -1.010092 -0.429334 6 6 0 -2.468146 0.494259 -0.600991 7 6 0 1.363906 1.183300 -0.278174 8 6 0 1.569678 -1.082122 -0.208970 9 8 0 2.174670 0.130308 0.187421 10 8 0 1.679916 2.304422 0.084696 11 8 0 2.176995 -2.103344 0.067203 12 6 0 0.237259 0.608895 -1.072503 13 6 0 0.326111 -0.768678 -0.959592 14 1 0 -1.364290 2.359695 -0.231217 15 1 0 -0.468567 1.609420 1.999211 16 1 0 -0.325975 -0.854546 2.460678 17 1 0 -0.949163 -2.452244 0.611251 18 1 0 -3.234931 -1.464639 -0.055804 19 1 0 -2.079107 -1.475752 -1.432302 20 1 0 -3.445410 0.794268 -0.126652 21 1 0 -2.536725 0.748066 -1.691372 22 1 0 -0.163671 1.156627 -1.932239 23 1 0 -0.112598 -1.519143 -1.620564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600722 0.8587735 0.6533895 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 468.8947569147 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998720 0.041119 0.005116 -0.029009 Ang= 5.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.472778206246E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.008657919 -0.010069391 0.014849939 2 6 -0.002858860 0.002498958 -0.009816804 3 6 -0.014938221 0.001041305 -0.012161923 4 6 0.019000388 0.003458370 0.009334644 5 6 -0.001209106 0.001424880 0.001027385 6 6 -0.009657994 0.001953146 -0.000621106 7 6 0.001385568 -0.001102073 0.003484597 8 6 0.002160263 -0.002306060 -0.001954575 9 8 -0.000877773 0.000536563 0.001163170 10 8 0.001987819 -0.000982087 -0.003351441 11 8 -0.000778361 0.000371598 0.002356485 12 6 0.022382142 0.013199741 -0.007646008 13 6 -0.025485556 -0.011685169 0.007815016 14 1 0.001197722 -0.000283909 0.000702659 15 1 -0.000135443 0.001081273 -0.000023980 16 1 -0.000319701 -0.000241889 -0.000817396 17 1 0.001483468 0.000007317 -0.000975790 18 1 0.000518571 0.000141214 0.000778051 19 1 -0.001918679 0.001835491 0.000245676 20 1 -0.001051623 0.001014724 -0.001357601 21 1 -0.000169692 -0.000022733 -0.000063026 22 1 0.000199190 0.000822126 0.000214167 23 1 0.000427959 -0.002693394 -0.003182139 ------------------------------------------------------------------- Cartesian Forces: Max 0.025485556 RMS 0.006718122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021068745 RMS 0.002973926 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 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 --- -0.07214 -0.00370 0.00418 0.00802 0.00902 Eigenvalues --- 0.01020 0.01252 0.01456 0.01687 0.01996 Eigenvalues --- 0.02146 0.02602 0.02835 0.02921 0.03229 Eigenvalues --- 0.03385 0.03505 0.03588 0.03701 0.03737 Eigenvalues --- 0.03970 0.04068 0.04107 0.04286 0.05062 Eigenvalues --- 0.05773 0.06547 0.06638 0.06960 0.07116 Eigenvalues --- 0.08027 0.09834 0.09990 0.10081 0.10160 Eigenvalues --- 0.11250 0.13369 0.15223 0.15587 0.20385 Eigenvalues --- 0.25979 0.26660 0.28163 0.29750 0.30968 Eigenvalues --- 0.32397 0.32858 0.33124 0.33214 0.33736 Eigenvalues --- 0.33889 0.34456 0.35424 0.35668 0.35911 Eigenvalues --- 0.37620 0.38079 0.42376 0.51278 0.52325 Eigenvalues --- 0.70589 1.20851 1.21845 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 0.56527 0.55990 -0.16909 -0.14279 0.13211 D2 D32 D69 D77 D74 1 -0.12847 0.12139 -0.11929 0.11739 0.11368 RFO step: Lambda0=2.022408201D-05 Lambda=-7.54804540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07449952 RMS(Int)= 0.00305622 Iteration 2 RMS(Cart)= 0.00383234 RMS(Int)= 0.00071753 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00071750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 -0.01194 0.00000 -0.05477 -0.05472 2.60548 R2 2.78972 0.01097 0.00000 0.05462 0.05424 2.84395 R3 4.00048 0.00001 0.00000 0.03761 0.03755 4.03803 R4 2.08252 0.00070 0.00000 0.00116 0.00116 2.08368 R5 2.63763 -0.00003 0.00000 0.01271 0.01324 2.65087 R6 2.07956 -0.00031 0.00000 0.00069 0.00069 2.08025 R7 2.66646 -0.01844 0.00000 -0.08003 -0.07958 2.58688 R8 2.07921 -0.00052 0.00000 0.00141 0.00141 2.08062 R9 2.82042 0.00086 0.00000 -0.00957 -0.00914 2.81128 R10 4.16264 0.00032 0.00000 0.04633 0.04599 4.20864 R11 2.08208 -0.00138 0.00000 -0.00072 -0.00072 2.08135 R12 2.88426 -0.00128 0.00000 -0.00667 -0.00660 2.87766 R13 2.12639 0.00011 0.00000 0.00249 0.00249 2.12888 R14 2.12244 0.00013 0.00000 -0.00170 -0.00170 2.12073 R15 2.12965 0.00027 0.00000 -0.00144 -0.00144 2.12821 R16 2.11957 0.00005 0.00000 -0.00039 -0.00039 2.11918 R17 2.66103 0.00263 0.00000 -0.00152 -0.00138 2.65966 R18 2.30551 0.00131 0.00000 0.00187 0.00187 2.30737 R19 2.82211 0.00229 0.00000 0.00735 0.00711 2.82922 R20 2.66788 0.00232 0.00000 -0.00121 -0.00087 2.66701 R21 2.30516 0.00080 0.00000 0.00217 0.00217 2.30732 R22 2.80810 0.00130 0.00000 -0.01083 -0.01077 2.79733 R23 2.61736 0.02107 0.00000 0.07941 0.07861 2.69597 R24 2.07001 0.00033 0.00000 -0.00170 -0.00170 2.06831 R25 2.06365 0.00078 0.00000 -0.00331 -0.00331 2.06034 A1 2.07778 -0.00340 0.00000 0.00529 0.00411 2.08189 A2 1.67631 -0.00079 0.00000 -0.01715 -0.01739 1.65892 A3 2.09063 0.00150 0.00000 -0.00307 -0.00289 2.08775 A4 1.71429 0.00306 0.00000 -0.00044 -0.00051 1.71379 A5 2.02971 0.00168 0.00000 0.00594 0.00689 2.03660 A6 1.70884 -0.00173 0.00000 -0.00093 -0.00104 1.70780 A7 2.05750 0.00079 0.00000 0.00421 0.00308 2.06057 A8 2.10755 -0.00102 0.00000 0.00147 0.00169 2.10924 A9 2.10255 0.00038 0.00000 0.00022 0.00052 2.10307 A10 2.06761 0.00419 0.00000 0.00422 0.00360 2.07121 A11 2.10119 -0.00152 0.00000 -0.00788 -0.00775 2.09344 A12 2.10335 -0.00254 0.00000 0.00707 0.00731 2.11066 A13 2.08987 0.00064 0.00000 0.01434 0.01283 2.10270 A14 1.70794 -0.00089 0.00000 -0.00347 -0.00345 1.70449 A15 2.09589 -0.00038 0.00000 -0.01185 -0.01210 2.08379 A16 1.57526 0.00502 0.00000 0.05419 0.05333 1.62860 A17 2.03790 -0.00070 0.00000 -0.00230 -0.00064 2.03726 A18 1.74935 -0.00274 0.00000 -0.04836 -0.04845 1.70090 A19 1.99099 -0.00183 0.00000 -0.02003 -0.02330 1.96768 A20 1.88697 0.00052 0.00000 -0.00600 -0.00554 1.88143 A21 1.91558 0.00105 0.00000 0.01835 0.01985 1.93544 A22 1.90502 -0.00025 0.00000 0.00252 0.00327 1.90829 A23 1.90740 0.00128 0.00000 0.01312 0.01419 1.92159 A24 1.85272 -0.00073 0.00000 -0.00754 -0.00801 1.84471 A25 1.97807 -0.00055 0.00000 0.01451 0.01034 1.98841 A26 1.86046 0.00073 0.00000 0.00484 0.00642 1.86687 A27 1.93110 0.00059 0.00000 -0.01024 -0.00934 1.92176 A28 1.90113 -0.00115 0.00000 -0.00439 -0.00387 1.89726 A29 1.91779 0.00084 0.00000 0.00245 0.00433 1.92212 A30 1.87121 -0.00051 0.00000 -0.00837 -0.00899 1.86222 A31 2.02604 0.00090 0.00000 0.00597 0.00603 2.03208 A32 1.89929 -0.00058 0.00000 0.00726 0.00632 1.90561 A33 2.35613 -0.00030 0.00000 -0.01086 -0.01080 2.34533 A34 2.02867 -0.00005 0.00000 -0.00575 -0.00575 2.02293 A35 1.89579 0.00012 0.00000 0.00587 0.00557 1.90136 A36 2.35690 -0.00002 0.00000 0.00136 0.00135 2.35825 A37 1.87824 0.00457 0.00000 0.01204 0.01185 1.89009 A38 1.75305 0.00202 0.00000 0.05532 0.05513 1.80818 A39 1.90701 -0.00280 0.00000 -0.02612 -0.02664 1.88037 A40 1.54033 0.00173 0.00000 0.01264 0.01322 1.55355 A41 1.86586 -0.00182 0.00000 -0.01715 -0.01642 1.84943 A42 2.09585 0.00030 0.00000 -0.00307 -0.00401 2.09184 A43 2.19542 0.00110 0.00000 0.00034 -0.00020 2.19522 A44 1.74812 0.00248 0.00000 -0.03257 -0.03154 1.71658 A45 1.86166 -0.00325 0.00000 -0.01554 -0.01696 1.84470 A46 1.51110 0.00150 0.00000 0.02839 0.02850 1.53960 A47 1.88038 -0.00220 0.00000 -0.00467 -0.00515 1.87523 A48 2.09091 0.00091 0.00000 0.04121 0.04174 2.13265 A49 2.22483 0.00113 0.00000 -0.02821 -0.02831 2.19652 D1 0.61480 -0.00036 0.00000 -0.02019 -0.02043 0.59437 D2 -2.71471 0.00062 0.00000 0.01499 0.01446 -2.70026 D3 -1.18121 -0.00266 0.00000 -0.01073 -0.01043 -1.19164 D4 1.77246 -0.00168 0.00000 0.02445 0.02445 1.79691 D5 -2.97387 -0.00050 0.00000 0.00157 0.00196 -2.97191 D6 -0.02020 0.00048 0.00000 0.03675 0.03684 0.01664 D7 -0.67827 0.00153 0.00000 0.12422 0.12527 -0.55301 D8 1.41287 0.00027 0.00000 0.13059 0.13102 1.54388 D9 -2.84142 0.00038 0.00000 0.11810 0.11914 -2.72228 D10 1.09589 0.00154 0.00000 0.10521 0.10561 1.20150 D11 -3.09615 0.00028 0.00000 0.11159 0.11135 -2.98480 D12 -1.06725 0.00039 0.00000 0.09909 0.09948 -0.96777 D13 2.89514 0.00165 0.00000 0.10547 0.10596 3.00110 D14 -1.29691 0.00039 0.00000 0.11184 0.11171 -1.18520 D15 0.73200 0.00050 0.00000 0.09935 0.09983 0.83183 D16 -0.85215 -0.00063 0.00000 0.06625 0.06683 -0.78532 D17 1.10590 -0.00270 0.00000 0.06328 0.06343 1.16932 D18 -2.95155 -0.00142 0.00000 0.06291 0.06251 -2.88904 D19 -2.95654 0.00243 0.00000 0.06484 0.06661 -2.88993 D20 -0.99849 0.00036 0.00000 0.06187 0.06321 -0.93528 D21 1.22725 0.00163 0.00000 0.06150 0.06229 1.28954 D22 1.26436 0.00038 0.00000 0.05900 0.05983 1.32418 D23 -3.06078 -0.00169 0.00000 0.05603 0.05643 -3.00435 D24 -0.83504 -0.00041 0.00000 0.05567 0.05551 -0.77953 D25 0.02408 -0.00066 0.00000 -0.04094 -0.04150 -0.01742 D26 3.00741 0.00003 0.00000 -0.01602 -0.01654 2.99087 D27 -2.93016 -0.00148 0.00000 -0.07615 -0.07638 -3.00654 D28 0.05318 -0.00079 0.00000 -0.05124 -0.05142 0.00176 D29 -0.56589 -0.00155 0.00000 -0.02520 -0.02492 -0.59081 D30 1.08905 0.00391 0.00000 0.03868 0.03825 1.12730 D31 2.95111 -0.00007 0.00000 -0.02530 -0.02504 2.92607 D32 2.73417 -0.00234 0.00000 -0.04874 -0.04872 2.68545 D33 -1.89408 0.00312 0.00000 0.01513 0.01445 -1.87963 D34 -0.03202 -0.00086 0.00000 -0.04884 -0.04885 -0.08086 D35 0.45453 0.00021 0.00000 0.12183 0.12207 0.57659 D36 -1.66804 0.00136 0.00000 0.13616 0.13675 -1.53129 D37 2.60151 0.00138 0.00000 0.13867 0.13883 2.74034 D38 -1.27697 -0.00173 0.00000 0.09304 0.09265 -1.18432 D39 2.88365 -0.00059 0.00000 0.10738 0.10734 2.99099 D40 0.87002 -0.00057 0.00000 0.10989 0.10942 0.97943 D41 -3.05032 -0.00116 0.00000 0.11976 0.11967 -2.93064 D42 1.11030 -0.00001 0.00000 0.13409 0.13436 1.24466 D43 -0.90333 0.00001 0.00000 0.13660 0.13644 -0.76690 D44 1.06172 -0.00261 0.00000 0.02641 0.02706 1.08878 D45 -0.89534 -0.00017 0.00000 0.04930 0.04940 -0.84594 D46 -3.13273 -0.00135 0.00000 0.07210 0.07262 -3.06011 D47 -3.12545 -0.00122 0.00000 0.04942 0.04914 -3.07631 D48 1.20067 0.00122 0.00000 0.07232 0.07148 1.27215 D49 -1.03672 0.00004 0.00000 0.09511 0.09471 -0.94201 D50 -1.07848 -0.00117 0.00000 0.05346 0.05309 -1.02539 D51 -3.03554 0.00126 0.00000 0.07636 0.07543 -2.96011 D52 1.01026 0.00009 0.00000 0.09915 0.09865 1.10891 D53 0.14365 -0.00043 0.00000 -0.15918 -0.15849 -0.01484 D54 -1.92413 -0.00022 0.00000 -0.17134 -0.17043 -2.09455 D55 2.31403 0.00059 0.00000 -0.16009 -0.15980 2.15424 D56 2.25622 -0.00117 0.00000 -0.17856 -0.17860 2.07761 D57 0.18844 -0.00097 0.00000 -0.19072 -0.19054 -0.00210 D58 -1.85659 -0.00016 0.00000 -0.17947 -0.17991 -2.03650 D59 -2.00778 -0.00147 0.00000 -0.17891 -0.17843 -2.18621 D60 2.20763 -0.00127 0.00000 -0.19107 -0.19037 2.01726 D61 0.16260 -0.00046 0.00000 -0.17982 -0.17974 -0.01713 D62 3.02910 0.00014 0.00000 0.08255 0.08307 3.11217 D63 -0.05895 -0.00006 0.00000 0.04622 0.04635 -0.01260 D64 2.08564 -0.00375 0.00000 -0.05329 -0.05384 2.03180 D65 0.09606 -0.00090 0.00000 -0.04177 -0.04139 0.05468 D66 -2.55572 -0.00044 0.00000 -0.00626 -0.00618 -2.56190 D67 -0.98793 -0.00405 0.00000 -0.10041 -0.10079 -1.08872 D68 -2.97750 -0.00120 0.00000 -0.08889 -0.08834 -3.06584 D69 0.65389 -0.00074 0.00000 -0.05338 -0.05313 0.60076 D70 3.08930 0.00116 0.00000 -0.01403 -0.01391 3.07539 D71 0.00278 0.00038 0.00000 -0.03649 -0.03622 -0.03343 D72 -1.88406 0.00220 0.00000 0.04231 0.04241 -1.84165 D73 0.05846 -0.00104 0.00000 0.01033 0.00987 0.06832 D74 2.79554 -0.00116 0.00000 0.01981 0.02000 2.81554 D75 1.32747 0.00121 0.00000 0.01407 0.01426 1.34173 D76 -3.01320 -0.00203 0.00000 -0.01792 -0.01829 -3.03149 D77 -0.27612 -0.00215 0.00000 -0.00843 -0.00816 -0.28427 D78 -0.11013 0.00131 0.00000 -0.07056 -0.06942 -0.17955 D79 -1.97420 0.00079 0.00000 -0.02534 -0.02517 -1.99937 D80 1.61226 0.00110 0.00000 -0.05746 -0.05723 1.55503 D81 1.77259 0.00156 0.00000 -0.02654 -0.02557 1.74701 D82 -0.09148 0.00105 0.00000 0.01868 0.01868 -0.07280 D83 -2.78821 0.00136 0.00000 -0.01344 -0.01338 -2.80159 D84 -1.89473 0.00070 0.00000 -0.06636 -0.06533 -1.96006 D85 2.52440 0.00019 0.00000 -0.02114 -0.02108 2.50331 D86 -0.17234 0.00050 0.00000 -0.05326 -0.05314 -0.22548 Item Value Threshold Converged? Maximum Force 0.021069 0.000450 NO RMS Force 0.002974 0.000300 NO Maximum Displacement 0.335632 0.001800 NO RMS Displacement 0.074516 0.001200 NO Predicted change in Energy=-6.384128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971448 1.339480 0.116349 2 6 0 0.937753 0.681198 1.327346 3 6 0 -0.250576 0.031211 1.692285 4 6 0 -1.322729 0.097477 0.843741 5 6 0 -1.565184 1.317811 0.028174 6 6 0 -0.275938 2.011187 -0.391321 7 6 0 1.843153 -1.358161 -0.408134 8 6 0 -0.217408 -2.318505 -0.181165 9 8 0 1.156568 -2.476850 0.099796 10 8 0 3.048661 -1.327347 -0.216644 11 8 0 -0.938053 -3.251058 0.137914 12 6 0 0.863613 -0.436915 -1.066384 13 6 0 -0.422375 -1.019103 -0.859975 14 1 0 1.931304 1.719974 -0.270563 15 1 0 1.854594 0.543953 1.920952 16 1 0 -0.270411 -0.620539 2.579452 17 1 0 -2.185469 -0.566724 1.009906 18 1 0 -2.186209 2.026687 0.645381 19 1 0 -2.185978 1.078379 -0.875552 20 1 0 -0.277439 3.058181 0.023567 21 1 0 -0.235005 2.107123 -1.507883 22 1 0 1.168273 0.148606 -1.939472 23 1 0 -1.322387 -0.799714 -1.434926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378761 0.000000 3 C 2.385054 1.402779 0.000000 4 C 2.708306 2.384194 1.368915 0.000000 5 C 2.538257 2.890989 2.480484 1.487666 0.000000 6 C 1.504956 2.489123 2.874432 2.506678 1.522794 7 C 2.883092 2.826769 3.275029 3.702551 4.355222 8 C 3.857816 3.550805 3.005341 2.847654 3.883698 9 O 3.820853 3.395294 3.287315 3.650688 4.670387 10 O 3.396714 3.297588 4.046560 4.718431 5.323943 11 O 4.971891 4.516196 3.696212 3.443669 4.613014 12 C 2.136836 2.643031 3.011779 2.951990 3.190012 13 C 2.908413 3.086315 2.765267 2.227114 2.748816 14 H 1.102634 2.149305 3.386044 3.803013 3.532196 15 H 2.160880 1.100819 2.178747 3.384540 3.984514 16 H 3.383897 2.173004 1.101016 2.153047 3.455815 17 H 3.794494 3.378252 2.137049 1.101405 2.213600 18 H 3.274587 3.469085 2.970624 2.122921 1.126552 19 H 3.319846 3.842942 3.381734 2.159476 1.122244 20 H 2.126561 2.970956 3.456572 3.245164 2.164993 21 H 2.164009 3.383363 3.814542 3.279018 2.179876 22 H 2.383972 3.317965 3.900842 3.735503 3.565173 23 H 3.499183 3.864126 3.408615 2.448933 2.585251 6 7 8 9 10 6 C 0.000000 7 C 3.980369 0.000000 8 C 4.335184 2.284664 0.000000 9 O 4.736638 1.407430 1.411319 0.000000 10 O 4.714794 1.221010 3.413335 2.236405 0.000000 11 O 5.330075 3.408274 1.220981 2.233447 4.440750 12 C 2.783431 1.497159 2.343629 2.367938 2.507859 13 C 3.069810 2.334896 1.480283 2.353561 3.543583 14 H 2.229643 3.082468 4.575398 4.283773 3.246160 15 H 3.469661 3.007126 4.111660 3.595706 3.081699 16 H 3.968816 3.733217 3.241435 3.410403 4.397040 17 H 3.500767 4.343617 2.891478 3.955513 5.429464 18 H 2.173505 5.366828 4.841491 5.635039 6.276662 19 H 2.180106 4.731713 3.987012 4.976301 5.798545 20 H 1.126202 4.918064 5.380917 5.718283 5.509401 21 H 1.121423 4.187647 4.620246 5.053110 4.923956 22 H 2.819880 2.251845 3.331425 3.324420 2.946596 23 H 3.175740 3.374435 2.258234 3.363536 4.568224 11 12 13 14 15 11 O 0.000000 12 C 3.551863 0.000000 13 C 2.498665 1.426644 0.000000 14 H 5.754235 2.534850 3.659201 0.000000 15 H 5.037877 3.296713 3.919348 2.488302 0.000000 16 H 3.650546 3.822544 3.465776 4.295129 2.511038 17 H 3.085784 3.691169 2.609521 4.880206 4.287857 18 H 5.447018 4.277953 3.828060 4.229295 4.489284 19 H 4.618275 3.410651 2.740433 4.210661 4.942901 20 H 6.344760 3.834800 4.174434 2.599203 3.803548 21 H 5.649162 2.806068 3.198153 2.524627 4.308925 22 H 4.506645 1.094502 2.249226 2.415920 3.940838 23 H 2.937793 2.246340 1.090285 4.276806 4.812542 16 17 18 19 20 16 H 0.000000 17 H 2.476655 0.000000 18 H 3.797198 2.618904 0.000000 19 H 4.300322 2.502262 1.792351 0.000000 20 H 4.479461 4.213476 2.256997 2.893190 0.000000 21 H 4.914031 4.158489 2.906925 2.294439 1.803234 22 H 4.804380 4.523064 4.632623 3.639699 3.795950 23 H 4.153792 2.603151 3.614195 2.141477 4.254700 21 22 23 21 H 0.000000 22 H 2.447703 0.000000 23 H 3.104419 2.712428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421225 1.340912 0.040017 2 6 0 -0.936726 0.942712 1.267894 3 6 0 -0.820951 -0.432890 1.517103 4 6 0 -1.211610 -1.311975 0.543180 5 6 0 -2.354030 -0.986859 -0.352547 6 6 0 -2.466636 0.503198 -0.645725 7 6 0 1.440994 1.147300 -0.247103 8 6 0 1.524727 -1.135725 -0.225279 9 8 0 2.165642 0.037655 0.226640 10 8 0 1.851927 2.247528 0.086811 11 8 0 2.082037 -2.187088 0.048283 12 6 0 0.280737 0.665826 -1.061641 13 6 0 0.311356 -0.758408 -0.984621 14 1 0 -1.373318 2.404781 -0.245795 15 1 0 -0.516544 1.675627 1.973646 16 1 0 -0.308049 -0.785653 2.425247 17 1 0 -0.941524 -2.375773 0.635262 18 1 0 -3.297786 -1.340345 0.150933 19 1 0 -2.287191 -1.564754 -1.312234 20 1 0 -3.468977 0.867704 -0.284092 21 1 0 -2.438917 0.681938 -1.752465 22 1 0 -0.064557 1.253042 -1.918312 23 1 0 -0.179797 -1.445878 -1.673734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604654 0.8469936 0.6434628 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 467.7685037197 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.003613 0.000620 0.016532 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483547050032E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.006029204 0.013090166 -0.011016085 2 6 0.000382660 -0.005405365 0.012543442 3 6 0.015240573 -0.000582057 0.015261606 4 6 -0.019538522 -0.000470390 -0.009338343 5 6 0.001916445 0.000672743 -0.002510958 6 6 0.007696854 -0.002862546 0.000412706 7 6 -0.002037573 0.002481515 0.000653581 8 6 0.001329998 0.000727253 -0.000002765 9 8 0.001664736 0.000402450 -0.000432191 10 8 -0.001253978 -0.001216683 -0.001449967 11 8 -0.000080750 0.001245111 0.001046959 12 6 -0.019047662 -0.015596029 -0.000154351 13 6 0.020864404 0.011460111 -0.004222598 14 1 -0.001119157 0.001098562 -0.001403850 15 1 0.000073076 -0.001485573 0.000118063 16 1 0.001203474 -0.001560826 -0.000416156 17 1 -0.002193417 -0.000153338 -0.001360455 18 1 0.000685270 -0.000286693 0.000704972 19 1 0.000286107 -0.000666958 -0.000110039 20 1 0.000718377 -0.000243351 -0.000489760 21 1 0.000557790 -0.001022282 0.000131296 22 1 -0.001363956 0.001960073 0.002311561 23 1 0.000044455 -0.001585892 -0.000276668 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864404 RMS 0.006344969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020028802 RMS 0.002897636 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07240 -0.00396 0.00364 0.00792 0.00894 Eigenvalues --- 0.01019 0.01247 0.01463 0.01692 0.02003 Eigenvalues --- 0.02177 0.02605 0.02835 0.02938 0.03236 Eigenvalues --- 0.03387 0.03514 0.03590 0.03701 0.03736 Eigenvalues --- 0.03976 0.04073 0.04104 0.04292 0.05064 Eigenvalues --- 0.05769 0.06551 0.06644 0.06964 0.07222 Eigenvalues --- 0.08037 0.09900 0.10017 0.10146 0.10219 Eigenvalues --- 0.11271 0.13405 0.15270 0.15611 0.20657 Eigenvalues --- 0.26117 0.26756 0.28194 0.30226 0.31130 Eigenvalues --- 0.32457 0.33109 0.33126 0.33262 0.33791 Eigenvalues --- 0.34013 0.34687 0.35433 0.35680 0.35945 Eigenvalues --- 0.37878 0.38447 0.42590 0.51664 0.52412 Eigenvalues --- 0.70529 1.20862 1.21854 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 0.56644 0.56132 -0.16574 -0.14045 0.13051 D2 D69 D77 D32 D74 1 -0.12750 -0.12188 0.12066 0.11953 0.11927 RFO step: Lambda0=1.568087161D-04 Lambda=-8.08385876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07213614 RMS(Int)= 0.00298389 Iteration 2 RMS(Cart)= 0.00327166 RMS(Int)= 0.00090127 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00090125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60548 0.01523 0.00000 0.07681 0.07657 2.68205 R2 2.84395 -0.00889 0.00000 -0.04702 -0.04667 2.79729 R3 4.03803 0.00325 0.00000 -0.00456 -0.00503 4.03300 R4 2.08368 -0.00010 0.00000 0.00006 0.00006 2.08374 R5 2.65087 -0.00140 0.00000 -0.02015 -0.02049 2.63038 R6 2.08025 0.00031 0.00000 -0.00166 -0.00166 2.07859 R7 2.58688 0.02003 0.00000 0.09909 0.09900 2.68588 R8 2.08062 0.00057 0.00000 -0.00236 -0.00236 2.07826 R9 2.81128 0.00049 0.00000 0.01059 0.01043 2.82171 R10 4.20864 0.00109 0.00000 -0.12437 -0.12377 4.08487 R11 2.08135 0.00161 0.00000 0.00128 0.00128 2.08264 R12 2.87766 0.00069 0.00000 -0.00147 -0.00132 2.87634 R13 2.12888 -0.00017 0.00000 -0.00024 -0.00024 2.12864 R14 2.12073 0.00007 0.00000 -0.00130 -0.00130 2.11943 R15 2.12821 -0.00041 0.00000 -0.00069 -0.00069 2.12753 R16 2.11918 -0.00020 0.00000 0.00442 0.00442 2.12360 R17 2.65966 -0.00318 0.00000 -0.00005 0.00098 2.66064 R18 2.30737 -0.00150 0.00000 -0.00206 -0.00206 2.30532 R19 2.82922 -0.00221 0.00000 -0.01113 -0.01125 2.81797 R20 2.66701 -0.00163 0.00000 -0.00157 -0.00079 2.66622 R21 2.30732 -0.00063 0.00000 -0.00105 -0.00105 2.30627 R22 2.79733 -0.00022 0.00000 0.01570 0.01516 2.81249 R23 2.69597 -0.01851 0.00000 -0.05886 -0.05987 2.63609 R24 2.06831 -0.00118 0.00000 -0.00169 -0.00169 2.06662 R25 2.06034 -0.00021 0.00000 0.00500 0.00500 2.06534 A1 2.08189 0.00308 0.00000 0.03188 0.03095 2.11283 A2 1.65892 0.00039 0.00000 0.01433 0.01544 1.67436 A3 2.08775 -0.00055 0.00000 0.02263 0.02232 2.11006 A4 1.71379 -0.00307 0.00000 -0.05719 -0.05811 1.65568 A5 2.03660 -0.00211 0.00000 -0.04460 -0.04370 1.99290 A6 1.70780 0.00168 0.00000 0.01949 0.01817 1.72598 A7 2.06057 -0.00114 0.00000 -0.00269 -0.00329 2.05728 A8 2.10924 0.00143 0.00000 -0.00484 -0.00456 2.10468 A9 2.10307 -0.00042 0.00000 0.00512 0.00530 2.10837 A10 2.07121 -0.00396 0.00000 -0.01844 -0.01922 2.05199 A11 2.09344 0.00128 0.00000 0.01608 0.01591 2.10935 A12 2.11066 0.00251 0.00000 -0.00337 -0.00354 2.10711 A13 2.10270 0.00012 0.00000 -0.02922 -0.03030 2.07241 A14 1.70449 0.00024 0.00000 0.00630 0.00770 1.71219 A15 2.08379 0.00009 0.00000 0.02011 0.01965 2.10344 A16 1.62860 -0.00354 0.00000 0.01741 0.01626 1.64486 A17 2.03726 0.00033 0.00000 -0.00125 -0.00012 2.03714 A18 1.70090 0.00178 0.00000 0.00374 0.00350 1.70440 A19 1.96768 0.00098 0.00000 0.00732 0.00246 1.97015 A20 1.88143 -0.00044 0.00000 -0.01611 -0.01444 1.86698 A21 1.93544 -0.00074 0.00000 -0.00940 -0.00813 1.92731 A22 1.90829 0.00047 0.00000 -0.00394 -0.00302 1.90527 A23 1.92159 -0.00085 0.00000 0.00380 0.00574 1.92732 A24 1.84471 0.00059 0.00000 0.01865 0.01786 1.86257 A25 1.98841 0.00150 0.00000 0.00377 -0.00077 1.98764 A26 1.86687 -0.00084 0.00000 0.01186 0.01283 1.87971 A27 1.92176 -0.00092 0.00000 -0.01401 -0.01234 1.90942 A28 1.89726 0.00081 0.00000 0.00919 0.01048 1.90774 A29 1.92212 -0.00095 0.00000 -0.00325 -0.00205 1.92006 A30 1.86222 0.00037 0.00000 -0.00748 -0.00808 1.85414 A31 2.03208 -0.00094 0.00000 -0.00185 -0.00189 2.03019 A32 1.90561 0.00084 0.00000 -0.00381 -0.00480 1.90081 A33 2.34533 0.00012 0.00000 0.00651 0.00646 2.35179 A34 2.02293 0.00024 0.00000 0.00810 0.00858 2.03151 A35 1.90136 0.00007 0.00000 -0.00318 -0.00461 1.89675 A36 2.35825 -0.00032 0.00000 -0.00382 -0.00334 2.35491 A37 1.89009 -0.00416 0.00000 -0.00752 -0.00719 1.88290 A38 1.80818 -0.00182 0.00000 0.00783 0.00884 1.81703 A39 1.88037 0.00198 0.00000 -0.02768 -0.02794 1.85244 A40 1.55355 -0.00107 0.00000 -0.00807 -0.00823 1.54532 A41 1.84943 0.00201 0.00000 0.01895 0.01856 1.86799 A42 2.09184 -0.00022 0.00000 -0.00743 -0.00699 2.08485 A43 2.19522 -0.00140 0.00000 0.00407 0.00340 2.19862 A44 1.71658 -0.00255 0.00000 -0.06435 -0.06380 1.65279 A45 1.84470 0.00329 0.00000 0.05580 0.05600 1.90070 A46 1.53960 -0.00093 0.00000 0.03211 0.03055 1.57015 A47 1.87523 0.00128 0.00000 -0.00010 0.00061 1.87584 A48 2.13265 -0.00018 0.00000 -0.02107 -0.02000 2.11265 A49 2.19652 -0.00107 0.00000 0.00778 0.00521 2.20173 D1 0.59437 -0.00034 0.00000 -0.02010 -0.02062 0.57375 D2 -2.70026 -0.00134 0.00000 -0.03740 -0.03787 -2.73813 D3 -1.19164 0.00236 0.00000 0.03129 0.03179 -1.15985 D4 1.79691 0.00136 0.00000 0.01400 0.01454 1.81145 D5 -2.97191 0.00027 0.00000 -0.00488 -0.00449 -2.97640 D6 0.01664 -0.00073 0.00000 -0.02217 -0.02173 -0.00509 D7 -0.55301 -0.00061 0.00000 0.11886 0.11890 -0.43410 D8 1.54388 0.00075 0.00000 0.14087 0.14064 1.68452 D9 -2.72228 0.00025 0.00000 0.13138 0.13173 -2.59054 D10 1.20150 -0.00121 0.00000 0.10952 0.10841 1.30991 D11 -2.98480 0.00014 0.00000 0.13153 0.13014 -2.85466 D12 -0.96777 -0.00035 0.00000 0.12204 0.12124 -0.84653 D13 3.00110 -0.00153 0.00000 0.08869 0.08939 3.09049 D14 -1.18520 -0.00018 0.00000 0.11069 0.11112 -1.07407 D15 0.83183 -0.00067 0.00000 0.10120 0.10222 0.93405 D16 -0.78532 -0.00011 0.00000 -0.01830 -0.01785 -0.80317 D17 1.16932 0.00211 0.00000 -0.00441 -0.00428 1.16505 D18 -2.88904 0.00063 0.00000 -0.00937 -0.00941 -2.89845 D19 -2.88993 -0.00279 0.00000 -0.04346 -0.04191 -2.93184 D20 -0.93528 -0.00057 0.00000 -0.02957 -0.02833 -0.96362 D21 1.28954 -0.00205 0.00000 -0.03454 -0.03347 1.25607 D22 1.32418 -0.00027 0.00000 0.01160 0.01246 1.33665 D23 -3.00435 0.00194 0.00000 0.02549 0.02604 -2.97832 D24 -0.77953 0.00046 0.00000 0.02053 0.02090 -0.75863 D25 -0.01742 0.00056 0.00000 -0.01709 -0.01665 -0.03407 D26 2.99087 -0.00072 0.00000 -0.06563 -0.06563 2.92525 D27 -3.00654 0.00139 0.00000 0.00105 0.00154 -3.00500 D28 0.00176 0.00010 0.00000 -0.04749 -0.04744 -0.04568 D29 -0.59081 0.00147 0.00000 -0.02523 -0.02455 -0.61536 D30 1.12730 -0.00254 0.00000 -0.00730 -0.00783 1.11947 D31 2.92607 -0.00027 0.00000 0.00635 0.00666 2.93273 D32 2.68545 0.00287 0.00000 0.02229 0.02282 2.70826 D33 -1.87963 -0.00114 0.00000 0.04021 0.03954 -1.84009 D34 -0.08086 0.00113 0.00000 0.05386 0.05403 -0.02684 D35 0.57659 0.00006 0.00000 0.13303 0.13240 0.70900 D36 -1.53129 -0.00084 0.00000 0.14433 0.14436 -1.38692 D37 2.74034 -0.00090 0.00000 0.13629 0.13556 2.87590 D38 -1.18432 0.00192 0.00000 0.12004 0.11927 -1.06505 D39 2.99099 0.00102 0.00000 0.13134 0.13123 3.12222 D40 0.97943 0.00096 0.00000 0.12330 0.12242 1.10186 D41 -2.93064 0.00170 0.00000 0.10692 0.10681 -2.82384 D42 1.24466 0.00080 0.00000 0.11822 0.11877 1.36343 D43 -0.76690 0.00075 0.00000 0.11018 0.10996 -0.65693 D44 1.08878 -0.00004 0.00000 -0.01005 -0.01122 1.07756 D45 -0.84594 -0.00137 0.00000 -0.00174 -0.00130 -0.84724 D46 -3.06011 -0.00051 0.00000 -0.03003 -0.03090 -3.09100 D47 -3.07631 -0.00056 0.00000 -0.03556 -0.03771 -3.11402 D48 1.27215 -0.00189 0.00000 -0.02725 -0.02779 1.24436 D49 -0.94201 -0.00103 0.00000 -0.05554 -0.05739 -0.99940 D50 -1.02539 -0.00061 0.00000 -0.03324 -0.03434 -1.05972 D51 -2.96011 -0.00194 0.00000 -0.02493 -0.02442 -2.98453 D52 1.10891 -0.00108 0.00000 -0.05322 -0.05401 1.05490 D53 -0.01484 -0.00018 0.00000 -0.16852 -0.16889 -0.18373 D54 -2.09455 -0.00063 0.00000 -0.19232 -0.19215 -2.28670 D55 2.15424 -0.00102 0.00000 -0.18681 -0.18731 1.96693 D56 2.07761 0.00023 0.00000 -0.18683 -0.18754 1.89007 D57 -0.00210 -0.00023 0.00000 -0.21063 -0.21080 -0.21290 D58 -2.03650 -0.00062 0.00000 -0.20512 -0.20597 -2.24246 D59 -2.18621 0.00072 0.00000 -0.16446 -0.16441 -2.35062 D60 2.01726 0.00027 0.00000 -0.18827 -0.18767 1.82959 D61 -0.01713 -0.00012 0.00000 -0.18275 -0.18284 -0.19997 D62 3.11217 0.00122 0.00000 0.07282 0.07223 -3.09878 D63 -0.01260 0.00064 0.00000 0.02975 0.02937 0.01677 D64 2.03180 0.00169 0.00000 -0.07271 -0.07290 1.95890 D65 0.05468 -0.00053 0.00000 -0.05257 -0.05279 0.00189 D66 -2.56190 -0.00076 0.00000 -0.07991 -0.07959 -2.64149 D67 -1.08872 0.00097 0.00000 -0.12652 -0.12684 -1.21556 D68 -3.06584 -0.00124 0.00000 -0.10639 -0.10673 3.11061 D69 0.60076 -0.00147 0.00000 -0.13373 -0.13353 0.46723 D70 3.07539 -0.00031 0.00000 0.03312 0.03292 3.10831 D71 -0.03343 -0.00015 0.00000 0.00559 0.00512 -0.02831 D72 -1.84165 -0.00298 0.00000 -0.07463 -0.07482 -1.91647 D73 0.06832 -0.00005 0.00000 -0.03907 -0.03859 0.02974 D74 2.81554 -0.00021 0.00000 -0.06809 -0.06834 2.74719 D75 1.34173 -0.00278 0.00000 -0.11006 -0.11032 1.23141 D76 -3.03149 0.00014 0.00000 -0.07451 -0.07408 -3.10557 D77 -0.28427 -0.00001 0.00000 -0.10352 -0.10384 -0.38812 D78 -0.17955 -0.00030 0.00000 -0.00090 -0.00115 -0.18070 D79 -1.99937 0.00075 0.00000 0.04859 0.04797 -1.95140 D80 1.55503 0.00063 0.00000 0.08739 0.08704 1.64207 D81 1.74701 -0.00062 0.00000 0.00471 0.00492 1.75194 D82 -0.07280 0.00043 0.00000 0.05419 0.05403 -0.01877 D83 -2.80159 0.00031 0.00000 0.09300 0.09311 -2.70848 D84 -1.96006 0.00019 0.00000 0.03010 0.03040 -1.92966 D85 2.50331 0.00124 0.00000 0.07958 0.07951 2.58283 D86 -0.22548 0.00112 0.00000 0.11839 0.11859 -0.10689 Item Value Threshold Converged? Maximum Force 0.020029 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.353617 0.001800 NO RMS Displacement 0.072220 0.001200 NO Predicted change in Energy=-7.295335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953175 1.343386 0.148963 2 6 0 0.908508 0.660840 1.392542 3 6 0 -0.260162 -0.021195 1.718927 4 6 0 -1.342152 0.050542 0.800092 5 6 0 -1.561056 1.320851 0.046435 6 6 0 -0.263105 1.958230 -0.428792 7 6 0 1.853880 -1.333998 -0.442814 8 6 0 -0.211865 -2.244598 -0.132323 9 8 0 1.164223 -2.423443 0.122700 10 8 0 3.070132 -1.357308 -0.351189 11 8 0 -0.956187 -3.127190 0.263218 12 6 0 0.865721 -0.408116 -1.067295 13 6 0 -0.398527 -0.960496 -0.861223 14 1 0 1.897624 1.767453 -0.230588 15 1 0 1.819148 0.539371 1.997400 16 1 0 -0.284551 -0.727234 2.561783 17 1 0 -2.211001 -0.619261 0.905229 18 1 0 -2.087681 2.030794 0.744637 19 1 0 -2.252329 1.147985 -0.819676 20 1 0 -0.260422 3.049121 -0.150470 21 1 0 -0.203999 1.919997 -1.550345 22 1 0 1.167769 0.204053 -1.921692 23 1 0 -1.286938 -0.783433 -1.472676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419279 0.000000 3 C 2.408122 1.391937 0.000000 4 C 2.713658 2.406020 1.421305 0.000000 5 C 2.516421 2.889008 2.508116 1.493185 0.000000 6 C 1.480260 2.524511 2.920758 2.512722 1.522094 7 C 2.886148 2.870825 3.296323 3.698160 4.353088 8 C 3.782865 3.467278 2.893610 2.722979 3.816372 9 O 3.772828 3.345249 3.216770 3.586277 4.631707 10 O 3.467767 3.433095 4.142636 4.772394 5.364564 11 O 4.862588 4.370542 3.500106 3.245796 4.494211 12 C 2.134172 2.682405 3.029910 2.927833 3.181032 13 C 2.855774 3.068636 2.749292 2.161619 2.716590 14 H 1.102668 2.199431 3.414075 3.808705 3.498380 15 H 2.193871 1.099942 2.171476 3.415599 3.980296 16 H 3.411910 2.171926 1.099770 2.197046 3.485842 17 H 3.799465 3.406974 2.196716 1.102084 2.219007 18 H 3.173981 3.357633 2.915429 2.116668 1.126427 19 H 3.354355 3.888716 3.432232 2.157881 1.121557 20 H 2.114713 3.074276 3.594647 3.326437 2.171943 21 H 2.135223 3.388766 3.802568 3.211668 2.179515 22 H 2.373129 3.355595 3.917119 3.705587 3.545031 23 H 3.488722 3.887851 3.438256 2.421578 2.609761 6 7 8 9 10 6 C 0.000000 7 C 3.914152 0.000000 8 C 4.213583 2.278793 0.000000 9 O 4.641172 1.407950 1.410901 0.000000 10 O 4.702052 1.219922 3.406859 2.234660 0.000000 11 O 5.178875 3.407417 1.220425 2.238559 4.440859 12 C 2.698431 1.491205 2.325517 2.359393 2.504637 13 C 2.953693 2.321186 1.488306 2.355952 3.528341 14 H 2.178171 3.109012 4.533889 4.269227 3.339679 15 H 3.497906 3.076583 4.051076 3.566748 3.267755 16 H 4.019418 3.737466 3.092876 3.305329 4.487349 17 H 3.495336 4.341811 2.777549 3.906349 5.478473 18 H 2.170547 5.316743 4.750444 5.549947 6.267624 19 H 2.183186 4.812818 4.018155 5.031501 5.901235 20 H 1.125839 4.875189 5.293973 5.661554 5.527160 21 H 1.123761 4.006241 4.399398 4.851452 4.785252 22 H 2.711695 2.241300 3.331834 3.329157 2.919472 23 H 3.107193 3.350892 2.255511 3.353066 4.535541 11 12 13 14 15 11 O 0.000000 12 C 3.533126 0.000000 13 C 2.503980 1.394960 0.000000 14 H 5.687321 2.549118 3.621011 0.000000 15 H 4.914625 3.346507 3.916556 2.545246 0.000000 16 H 3.390322 3.820363 3.432838 4.333900 2.519596 17 H 2.876881 3.660827 2.553792 4.885416 4.333286 18 H 5.302532 4.237211 3.792076 4.111333 4.365440 19 H 4.596713 3.493566 2.807846 4.237083 4.988312 20 H 6.229129 3.749834 4.074466 2.511225 3.903435 21 H 5.415616 2.607249 2.968160 2.486331 4.311119 22 H 4.514665 1.093607 2.221272 2.415935 3.986981 23 H 2.935289 2.222417 1.092932 4.265119 4.841385 16 17 18 19 20 16 H 0.000000 17 H 2.543038 0.000000 18 H 3.762980 2.657780 0.000000 19 H 4.338533 2.469851 1.803756 0.000000 20 H 4.649490 4.286758 2.275320 2.833699 0.000000 21 H 4.891209 4.062725 2.971107 2.307713 1.799377 22 H 4.803964 4.481675 4.587400 3.715174 3.642989 23 H 4.157500 2.556419 3.671177 2.255829 4.182157 21 22 23 21 H 0.000000 22 H 2.228028 0.000000 23 H 2.913302 2.683716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347026 1.389312 0.153063 2 6 0 -0.865706 0.868897 1.382637 3 6 0 -0.784977 -0.514205 1.516799 4 6 0 -1.231343 -1.308138 0.425683 5 6 0 -2.398344 -0.834778 -0.376590 6 6 0 -2.369901 0.665030 -0.634537 7 6 0 1.498940 1.098809 -0.228955 8 6 0 1.400790 -1.177665 -0.259497 9 8 0 2.129923 -0.073280 0.229728 10 8 0 2.034439 2.153565 0.069272 11 8 0 1.837845 -2.282652 0.018752 12 6 0 0.298951 0.720126 -1.029154 13 6 0 0.233016 -0.673271 -1.032121 14 1 0 -1.287592 2.468124 -0.067184 15 1 0 -0.419891 1.534825 2.136070 16 1 0 -0.237542 -0.968568 2.355466 17 1 0 -1.012673 -2.387811 0.392824 18 1 0 -3.325730 -1.091772 0.208856 19 1 0 -2.461786 -1.397354 -1.344771 20 1 0 -3.373930 1.105728 -0.379149 21 1 0 -2.208570 0.864066 -1.728701 22 1 0 -0.043749 1.381138 -1.830151 23 1 0 -0.252587 -1.294127 -1.789240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534298 0.8674288 0.6585916 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 469.3182628478 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999321 -0.022701 -0.003826 0.028766 Ang= -4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488831360767E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005686589 -0.017291421 0.015914077 2 6 -0.003377280 0.008850977 -0.017066596 3 6 -0.014078753 0.003037422 -0.017420884 4 6 0.019089693 -0.001036222 0.006974251 5 6 0.000716947 -0.002004931 0.004282172 6 6 -0.006687706 0.004020114 -0.001250342 7 6 0.000344833 -0.001444180 -0.001032260 8 6 0.001477825 -0.000149270 -0.001582045 9 8 -0.000590597 -0.000903459 0.000336272 10 8 0.000986343 0.000382696 0.000839861 11 8 -0.000044492 -0.000391341 0.000527706 12 6 0.017623489 0.013816240 -0.001084626 13 6 -0.022029840 -0.007381261 0.009547620 14 1 0.002047854 -0.002139094 0.003184517 15 1 -0.000149171 0.000776236 -0.000769249 16 1 -0.001046971 0.000990363 -0.000081944 17 1 0.001203106 0.000538898 0.001537191 18 1 -0.000329316 0.000499974 -0.000616010 19 1 0.000644097 -0.000002228 -0.000136583 20 1 -0.001101765 0.000385586 0.000340005 21 1 -0.000931808 0.000498789 -0.000320051 22 1 0.000368056 0.000152580 -0.001298626 23 1 0.000178868 -0.001206470 -0.000824455 ------------------------------------------------------------------- Cartesian Forces: Max 0.022029840 RMS 0.006762314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022236101 RMS 0.003188956 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 19 20 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 --- -0.07488 -0.00659 0.00347 0.00761 0.00875 Eigenvalues --- 0.01000 0.01180 0.01434 0.01708 0.01988 Eigenvalues --- 0.02219 0.02602 0.02837 0.02993 0.03229 Eigenvalues --- 0.03418 0.03510 0.03593 0.03699 0.03742 Eigenvalues --- 0.03991 0.04062 0.04107 0.04312 0.05077 Eigenvalues --- 0.05741 0.06551 0.06648 0.06963 0.07198 Eigenvalues --- 0.08027 0.09869 0.09992 0.10031 0.10203 Eigenvalues --- 0.11248 0.13365 0.15205 0.15593 0.20874 Eigenvalues --- 0.26188 0.26702 0.28147 0.30527 0.31205 Eigenvalues --- 0.32457 0.33123 0.33181 0.33438 0.33821 Eigenvalues --- 0.34118 0.34923 0.35438 0.35695 0.35948 Eigenvalues --- 0.37955 0.39407 0.43641 0.51978 0.52690 Eigenvalues --- 0.70628 1.20867 1.21856 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D85 1 -0.56848 -0.56004 0.16976 0.13907 -0.12744 D2 D84 D77 D74 D1 1 0.12676 -0.12482 -0.12459 -0.11546 0.11478 RFO step: Lambda0=3.280025930D-04 Lambda=-6.58865637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08149751 RMS(Int)= 0.00278948 Iteration 2 RMS(Cart)= 0.00392785 RMS(Int)= 0.00094230 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00094228 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68205 -0.02151 0.00000 -0.09655 -0.09606 2.58599 R2 2.79729 0.00835 0.00000 0.03531 0.03442 2.83170 R3 4.03300 -0.00453 0.00000 0.04386 0.04370 4.07670 R4 2.08374 -0.00016 0.00000 0.00301 0.00301 2.08675 R5 2.63038 -0.00061 0.00000 0.02098 0.02174 2.65212 R6 2.07859 -0.00063 0.00000 0.00174 0.00174 2.08033 R7 2.68588 -0.02224 0.00000 -0.08990 -0.08966 2.59622 R8 2.07826 -0.00068 0.00000 0.00209 0.00209 2.08035 R9 2.82171 -0.00290 0.00000 -0.00524 -0.00451 2.81720 R10 4.08487 -0.00440 0.00000 0.08489 0.08455 4.16942 R11 2.08264 -0.00113 0.00000 -0.00100 -0.00100 2.08164 R12 2.87634 -0.00135 0.00000 0.00438 0.00422 2.88056 R13 2.12864 0.00009 0.00000 0.00147 0.00147 2.13011 R14 2.11943 -0.00029 0.00000 -0.00110 -0.00110 2.11834 R15 2.12753 0.00046 0.00000 -0.00145 -0.00145 2.12607 R16 2.12360 0.00025 0.00000 -0.00085 -0.00085 2.12275 R17 2.66064 0.00162 0.00000 -0.00339 -0.00356 2.65708 R18 2.30532 0.00104 0.00000 0.00094 0.00094 2.30626 R19 2.81797 0.00123 0.00000 0.00392 0.00355 2.82152 R20 2.66622 0.00086 0.00000 -0.00051 -0.00024 2.66597 R21 2.30627 0.00048 0.00000 0.00176 0.00176 2.30803 R22 2.81249 0.00017 0.00000 -0.00555 -0.00521 2.80728 R23 2.63609 0.01704 0.00000 0.03467 0.03429 2.67038 R24 2.06662 0.00120 0.00000 0.00357 0.00357 2.07019 R25 2.06534 0.00012 0.00000 -0.00476 -0.00476 2.06058 A1 2.11283 -0.00297 0.00000 0.00677 0.00632 2.11915 A2 1.67436 -0.00016 0.00000 -0.02636 -0.02714 1.64722 A3 2.11006 0.00007 0.00000 -0.02525 -0.02510 2.08496 A4 1.65568 0.00253 0.00000 0.00417 0.00316 1.65884 A5 1.99290 0.00252 0.00000 0.02215 0.02257 2.01547 A6 1.72598 -0.00140 0.00000 0.01510 0.01604 1.74201 A7 2.05728 0.00224 0.00000 0.01299 0.01266 2.06994 A8 2.10468 -0.00201 0.00000 0.00141 0.00148 2.10616 A9 2.10837 -0.00015 0.00000 -0.01597 -0.01582 2.09255 A10 2.05199 0.00424 0.00000 0.01643 0.01591 2.06791 A11 2.10935 -0.00131 0.00000 -0.01443 -0.01427 2.09507 A12 2.10711 -0.00275 0.00000 -0.00123 -0.00091 2.10621 A13 2.07241 -0.00154 0.00000 -0.01480 -0.01495 2.05746 A14 1.71219 -0.00043 0.00000 0.00248 0.00150 1.71368 A15 2.10344 0.00052 0.00000 -0.00156 -0.00148 2.10195 A16 1.64486 0.00353 0.00000 -0.01726 -0.01828 1.62658 A17 2.03714 0.00043 0.00000 0.02868 0.02839 2.06552 A18 1.70440 -0.00152 0.00000 -0.01634 -0.01461 1.68979 A19 1.97015 0.00026 0.00000 0.00339 0.00176 1.97191 A20 1.86698 0.00034 0.00000 0.00194 0.00229 1.86927 A21 1.92731 0.00005 0.00000 0.00113 0.00179 1.92909 A22 1.90527 -0.00111 0.00000 -0.01028 -0.00902 1.89625 A23 1.92732 0.00042 0.00000 0.00064 0.00037 1.92769 A24 1.86257 0.00000 0.00000 0.00298 0.00272 1.86529 A25 1.98764 -0.00277 0.00000 -0.01747 -0.01963 1.96800 A26 1.87971 0.00162 0.00000 0.01293 0.01359 1.89330 A27 1.90942 0.00138 0.00000 0.00859 0.00912 1.91854 A28 1.90774 -0.00063 0.00000 -0.00234 -0.00087 1.90686 A29 1.92006 0.00100 0.00000 -0.00108 -0.00113 1.91893 A30 1.85414 -0.00045 0.00000 0.00080 0.00037 1.85452 A31 2.03019 -0.00021 0.00000 -0.00255 -0.00274 2.02745 A32 1.90081 0.00036 0.00000 0.00867 0.00774 1.90855 A33 2.35179 -0.00013 0.00000 -0.00764 -0.00792 2.34387 A34 2.03151 -0.00094 0.00000 -0.00925 -0.00989 2.02162 A35 1.89675 0.00108 0.00000 0.00980 0.01007 1.90682 A36 2.35491 -0.00013 0.00000 -0.00031 -0.00089 2.35402 A37 1.88290 0.00273 0.00000 -0.00297 -0.00272 1.88018 A38 1.81703 0.00140 0.00000 0.08014 0.08058 1.89761 A39 1.85244 -0.00175 0.00000 -0.02988 -0.03280 1.81963 A40 1.54532 0.00086 0.00000 -0.02942 -0.02632 1.51900 A41 1.86799 -0.00203 0.00000 -0.00958 -0.00816 1.85983 A42 2.08485 0.00002 0.00000 -0.02538 -0.02557 2.05928 A43 2.19862 0.00186 0.00000 0.02808 0.02714 2.22576 A44 1.65279 0.00300 0.00000 -0.06108 -0.05847 1.59432 A45 1.90070 -0.00324 0.00000 -0.00673 -0.01119 1.88951 A46 1.57015 0.00087 0.00000 0.00765 0.00893 1.57908 A47 1.87584 -0.00213 0.00000 -0.00587 -0.00702 1.86881 A48 2.11265 0.00020 0.00000 0.02841 0.02767 2.14032 A49 2.20173 0.00172 0.00000 0.00378 0.00409 2.20582 D1 0.57375 0.00043 0.00000 -0.03087 -0.03144 0.54231 D2 -2.73813 0.00096 0.00000 -0.04279 -0.04369 -2.78182 D3 -1.15985 -0.00185 0.00000 -0.02067 -0.01931 -1.17917 D4 1.81145 -0.00133 0.00000 -0.03259 -0.03157 1.77989 D5 -2.97640 -0.00010 0.00000 -0.01525 -0.01542 -2.99182 D6 -0.00509 0.00042 0.00000 -0.02716 -0.02767 -0.03277 D7 -0.43410 0.00045 0.00000 0.10066 0.10016 -0.33394 D8 1.68452 -0.00098 0.00000 0.09567 0.09596 1.78048 D9 -2.59054 0.00007 0.00000 0.10801 0.10874 -2.48180 D10 1.30991 0.00127 0.00000 0.07340 0.07118 1.38109 D11 -2.85466 -0.00015 0.00000 0.06840 0.06698 -2.78767 D12 -0.84653 0.00089 0.00000 0.08074 0.07976 -0.76677 D13 3.09049 0.00138 0.00000 0.09621 0.09504 -3.09765 D14 -1.07407 -0.00004 0.00000 0.09122 0.09085 -0.98322 D15 0.93405 0.00101 0.00000 0.10356 0.10363 1.03768 D16 -0.80317 -0.00081 0.00000 0.09767 0.09773 -0.70544 D17 1.16505 -0.00317 0.00000 0.10884 0.10818 1.27323 D18 -2.89845 -0.00123 0.00000 0.12283 0.12314 -2.77531 D19 -2.93184 0.00180 0.00000 0.09440 0.09511 -2.83673 D20 -0.96362 -0.00056 0.00000 0.10556 0.10556 -0.85806 D21 1.25607 0.00138 0.00000 0.11955 0.12052 1.37659 D22 1.33665 -0.00109 0.00000 0.06823 0.06832 1.40497 D23 -2.97832 -0.00345 0.00000 0.07939 0.07877 -2.89955 D24 -0.75863 -0.00151 0.00000 0.09338 0.09373 -0.66490 D25 -0.03407 -0.00037 0.00000 -0.02484 -0.02521 -0.05928 D26 2.92525 0.00045 0.00000 -0.02015 -0.02067 2.90458 D27 -3.00500 -0.00070 0.00000 -0.01468 -0.01479 -3.01979 D28 -0.04568 0.00011 0.00000 -0.00999 -0.01025 -0.05593 D29 -0.61536 -0.00125 0.00000 0.01415 0.01435 -0.60101 D30 1.11947 0.00224 0.00000 -0.00799 -0.00937 1.11010 D31 2.93273 0.00029 0.00000 -0.02641 -0.02631 2.90642 D32 2.70826 -0.00222 0.00000 0.01092 0.01123 2.71949 D33 -1.84009 0.00127 0.00000 -0.01122 -0.01250 -1.85259 D34 -0.02684 -0.00068 0.00000 -0.02965 -0.02943 -0.05626 D35 0.70900 -0.00047 0.00000 0.04883 0.04944 0.75843 D36 -1.38692 0.00053 0.00000 0.05824 0.05804 -1.32888 D37 2.87590 0.00032 0.00000 0.05303 0.05259 2.92849 D38 -1.06505 -0.00171 0.00000 0.05868 0.06060 -1.00444 D39 3.12222 -0.00071 0.00000 0.06809 0.06921 -3.09175 D40 1.10186 -0.00092 0.00000 0.06288 0.06375 1.16561 D41 -2.82384 -0.00191 0.00000 0.08136 0.08261 -2.74123 D42 1.36343 -0.00091 0.00000 0.09078 0.09122 1.45465 D43 -0.65693 -0.00113 0.00000 0.08556 0.08576 -0.57117 D44 1.07756 -0.00004 0.00000 0.10148 0.10227 1.17983 D45 -0.84724 0.00177 0.00000 0.13340 0.13367 -0.71357 D46 -3.09100 0.00040 0.00000 0.12776 0.12840 -2.96260 D47 -3.11402 -0.00096 0.00000 0.08318 0.08356 -3.03046 D48 1.24436 0.00085 0.00000 0.11510 0.11496 1.35931 D49 -0.99940 -0.00053 0.00000 0.10946 0.10969 -0.88971 D50 -1.05972 -0.00008 0.00000 0.10664 0.10710 -0.95262 D51 -2.98453 0.00172 0.00000 0.13856 0.13850 -2.84603 D52 1.05490 0.00035 0.00000 0.13292 0.13323 1.18813 D53 -0.18373 0.00018 0.00000 -0.10249 -0.10224 -0.28597 D54 -2.28670 0.00040 0.00000 -0.10571 -0.10596 -2.39266 D55 1.96693 0.00074 0.00000 -0.10471 -0.10526 1.86166 D56 1.89007 0.00002 0.00000 -0.10484 -0.10433 1.78574 D57 -0.21290 0.00024 0.00000 -0.10806 -0.10805 -0.32095 D58 -2.24246 0.00058 0.00000 -0.10706 -0.10735 -2.34981 D59 -2.35062 -0.00040 0.00000 -0.10696 -0.10617 -2.45679 D60 1.82959 -0.00018 0.00000 -0.11018 -0.10989 1.71970 D61 -0.19997 0.00016 0.00000 -0.10918 -0.10919 -0.30916 D62 -3.09878 -0.00103 0.00000 0.06254 0.06177 -3.03701 D63 0.01677 -0.00060 0.00000 0.01370 0.01301 0.02978 D64 1.95890 -0.00169 0.00000 -0.02021 -0.02228 1.93662 D65 0.00189 0.00046 0.00000 -0.01769 -0.01733 -0.01544 D66 -2.64149 0.00018 0.00000 -0.01549 -0.01576 -2.65726 D67 -1.21556 -0.00114 0.00000 -0.08165 -0.08326 -1.29882 D68 3.11061 0.00101 0.00000 -0.07913 -0.07831 3.03231 D69 0.46723 0.00073 0.00000 -0.07693 -0.07674 0.39049 D70 3.10831 0.00091 0.00000 0.03445 0.03551 -3.13936 D71 -0.02831 0.00044 0.00000 -0.00519 -0.00430 -0.03261 D72 -1.91647 0.00257 0.00000 0.02504 0.02697 -1.88950 D73 0.02974 -0.00024 0.00000 -0.00606 -0.00672 0.02302 D74 2.74719 -0.00029 0.00000 0.04996 0.05079 2.79798 D75 1.23141 0.00198 0.00000 -0.02509 -0.02358 1.20783 D76 -3.10557 -0.00083 0.00000 -0.05619 -0.05727 3.12035 D77 -0.38812 -0.00088 0.00000 -0.00017 0.00024 -0.38787 D78 -0.18070 0.00114 0.00000 -0.13307 -0.13089 -0.31159 D79 -1.95140 -0.00009 0.00000 -0.05919 -0.05860 -2.01000 D80 1.64207 0.00052 0.00000 -0.12636 -0.12608 1.51599 D81 1.75194 0.00110 0.00000 -0.05973 -0.05804 1.69389 D82 -0.01877 -0.00013 0.00000 0.01416 0.01425 -0.00451 D83 -2.70848 0.00047 0.00000 -0.05302 -0.05323 -2.76171 D84 -1.92966 0.00061 0.00000 -0.08296 -0.08089 -2.01054 D85 2.58283 -0.00062 0.00000 -0.00908 -0.00859 2.57424 D86 -0.10689 -0.00002 0.00000 -0.07625 -0.07607 -0.18296 Item Value Threshold Converged? Maximum Force 0.022236 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.360994 0.001800 NO RMS Displacement 0.081477 0.001200 NO Predicted change in Energy=-3.770438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932274 1.390600 0.152007 2 6 0 0.908984 0.727166 1.348654 3 6 0 -0.237742 -0.007751 1.687132 4 6 0 -1.314483 0.028527 0.834605 5 6 0 -1.582825 1.300055 0.104064 6 6 0 -0.319899 1.939556 -0.461290 7 6 0 1.853875 -1.405117 -0.382714 8 6 0 -0.262747 -2.218812 -0.200956 9 8 0 1.086510 -2.466836 0.128091 10 8 0 3.064812 -1.519765 -0.283175 11 8 0 -1.065771 -3.057291 0.178268 12 6 0 0.950763 -0.410853 -1.034732 13 6 0 -0.362013 -0.919934 -0.915039 14 1 0 1.873177 1.853550 -0.194067 15 1 0 1.824044 0.625051 1.952087 16 1 0 -0.206408 -0.724433 2.522184 17 1 0 -2.137434 -0.695497 0.944001 18 1 0 -2.049230 2.013845 0.841331 19 1 0 -2.335937 1.134543 -0.709579 20 1 0 -0.350948 3.048863 -0.276211 21 1 0 -0.289702 1.807536 -1.576406 22 1 0 1.358798 0.197752 -1.849116 23 1 0 -1.217894 -0.654405 -1.536297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368448 0.000000 3 C 2.383471 1.403443 0.000000 4 C 2.714608 2.386660 1.373859 0.000000 5 C 2.517185 2.843645 2.454732 1.490799 0.000000 6 C 1.498474 2.501188 2.900771 2.514075 1.524326 7 C 2.991874 2.904666 3.257569 3.684521 4.400661 8 C 3.818443 3.528885 2.907626 2.688692 3.770685 9 O 3.860592 3.423878 3.198649 3.534228 4.616860 10 O 3.634189 3.515560 4.132210 4.777537 5.449942 11 O 4.876126 4.426237 3.501713 3.164634 4.388543 12 C 2.157295 2.641469 2.997262 2.969649 3.262381 13 C 2.855228 3.074520 2.760220 2.206361 2.730806 14 H 1.104260 2.139719 3.385164 3.814453 3.512719 15 H 2.149793 1.100861 2.172924 3.384517 3.934155 16 H 3.374567 2.174491 1.100876 2.154693 3.440986 17 H 3.795018 3.386499 2.152688 1.101557 2.235019 18 H 3.122974 3.265570 2.843188 2.116929 1.127206 19 H 3.389557 3.864167 3.384004 2.156651 1.120976 20 H 2.140062 3.101272 3.634614 3.359277 2.172663 21 H 2.157422 3.340662 3.734789 3.166706 2.180295 22 H 2.368397 3.272361 3.885386 3.791758 3.699072 23 H 3.414035 3.841261 3.430649 2.469191 2.577570 6 7 8 9 10 6 C 0.000000 7 C 3.989776 0.000000 8 C 4.166901 2.274912 0.000000 9 O 4.662795 1.406065 1.410773 0.000000 10 O 4.843026 1.220418 3.401187 2.231538 0.000000 11 O 5.092528 3.401281 1.221354 2.232368 4.431550 12 C 2.732735 1.493084 2.331631 2.365936 2.502744 13 C 2.895573 2.330007 1.485548 2.362042 3.535842 14 H 2.210970 3.264180 4.598516 4.403223 3.578713 15 H 3.485514 3.094151 4.132535 3.664790 3.337086 16 H 4.001355 3.625814 3.106740 3.230989 4.382177 17 H 3.495967 4.265476 2.673175 3.767913 5.408211 18 H 2.166316 5.331212 4.710973 5.515259 6.316988 19 H 2.184972 4.910319 3.975148 5.038329 6.032848 20 H 1.125069 4.970969 5.268951 5.714253 5.704370 21 H 1.123310 4.042396 4.254887 4.803075 4.898585 22 H 2.788901 2.228144 3.344491 3.329192 2.883144 23 H 2.947994 3.366020 2.267777 3.371257 4.545408 11 12 13 14 15 11 O 0.000000 12 C 3.541386 0.000000 13 C 2.501778 1.413107 0.000000 14 H 5.735191 2.585553 3.634293 0.000000 15 H 5.005707 3.279757 3.922529 2.473379 0.000000 16 H 3.416822 3.753536 3.446293 4.283537 2.503767 17 H 2.704234 3.678773 2.580411 4.886496 4.295741 18 H 5.208000 4.289374 3.812951 4.059929 4.262016 19 H 4.469124 3.646419 2.856477 4.301089 4.964825 20 H 6.164629 3.773519 4.019897 2.526313 3.945981 21 H 5.229504 2.598733 2.807441 2.567299 4.279773 22 H 4.536974 1.095497 2.254531 2.396965 3.853334 23 H 2.955797 2.239187 1.090413 4.200731 4.802001 16 17 18 19 20 16 H 0.000000 17 H 2.494065 0.000000 18 H 3.703975 2.712721 0.000000 19 H 4.293598 2.474424 1.805740 0.000000 20 H 4.699965 4.324429 2.281298 2.791525 0.000000 21 H 4.818324 4.003966 2.997325 2.321936 1.798653 22 H 4.733769 4.563227 4.706523 3.978340 3.677785 23 H 4.183214 2.645585 3.669304 2.265792 4.006695 21 22 23 21 H 0.000000 22 H 2.320200 0.000000 23 H 2.631407 2.731917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385203 1.424853 0.098595 2 6 0 -0.919424 0.976140 1.304562 3 6 0 -0.798704 -0.407605 1.505381 4 6 0 -1.220113 -1.253581 0.508272 5 6 0 -2.402525 -0.842597 -0.301342 6 6 0 -2.364913 0.626429 -0.706458 7 6 0 1.568830 1.050083 -0.192171 8 6 0 1.349911 -1.212542 -0.280626 9 8 0 2.131064 -0.162123 0.245398 10 8 0 2.192555 2.062584 0.082110 11 8 0 1.709897 -2.342064 0.013138 12 6 0 0.348118 0.765005 -1.003277 13 6 0 0.215599 -0.641062 -1.051081 14 1 0 -1.352457 2.505036 -0.128392 15 1 0 -0.485794 1.676447 2.034925 16 1 0 -0.226125 -0.792054 2.363449 17 1 0 -0.944800 -2.319998 0.527896 18 1 0 -3.316680 -1.017840 0.334429 19 1 0 -2.505531 -1.495924 -1.206405 20 1 0 -3.387657 1.075090 -0.570518 21 1 0 -2.124945 0.716317 -1.800149 22 1 0 0.062749 1.488761 -1.774545 23 1 0 -0.336338 -1.213756 -1.796995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631406 0.8599700 0.6536040 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 469.2326609007 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.010822 0.002735 0.013084 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476466113510E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 0.000333404 0.021285121 -0.014058801 2 6 0.002683981 -0.008540405 0.017069017 3 6 0.007029711 -0.006310144 0.011256099 4 6 -0.011987900 0.006672269 -0.003192557 5 6 -0.001438139 0.001147139 -0.002330746 6 6 0.001709726 -0.003057388 0.000928979 7 6 0.001914587 -0.001530571 -0.002893661 8 6 -0.002021035 0.000574230 0.004135387 9 8 -0.000852854 0.000525841 -0.001342360 10 8 0.000130805 0.001772477 0.002448402 11 8 -0.000028904 -0.000772268 -0.002033942 12 6 -0.011824389 -0.010778024 -0.007774217 13 6 0.018139601 -0.001315506 -0.004152487 14 1 -0.000525178 -0.000752876 -0.001849962 15 1 0.000308398 -0.000504634 0.001050860 16 1 0.001060067 -0.000192435 0.000713805 17 1 -0.001909792 0.001528284 -0.000554530 18 1 -0.000762923 -0.000465390 -0.000566848 19 1 0.000584234 0.000439800 -0.000582182 20 1 0.000444119 -0.000793372 0.000980521 21 1 0.000381746 -0.000086207 0.000383293 22 1 -0.002943644 0.001848887 0.001461923 23 1 -0.000425619 -0.000694830 0.000904006 ------------------------------------------------------------------- Cartesian Forces: Max 0.021285121 RMS 0.005658277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020969779 RMS 0.002625684 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 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 --- -0.07720 -0.00092 0.00385 0.00807 0.00968 Eigenvalues --- 0.01010 0.01196 0.01451 0.01709 0.01993 Eigenvalues --- 0.02205 0.02600 0.02832 0.03008 0.03214 Eigenvalues --- 0.03397 0.03492 0.03588 0.03692 0.03728 Eigenvalues --- 0.03979 0.04060 0.04094 0.04310 0.05083 Eigenvalues --- 0.05706 0.06547 0.06650 0.06973 0.07151 Eigenvalues --- 0.08002 0.09875 0.09961 0.10051 0.10202 Eigenvalues --- 0.11217 0.13267 0.15094 0.15547 0.20956 Eigenvalues --- 0.26208 0.26644 0.28074 0.30612 0.31223 Eigenvalues --- 0.32434 0.33122 0.33184 0.33495 0.33830 Eigenvalues --- 0.34145 0.34955 0.35433 0.35689 0.35955 Eigenvalues --- 0.37920 0.39804 0.44691 0.51934 0.53026 Eigenvalues --- 0.70514 1.20868 1.21856 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.56689 0.56356 -0.16655 -0.14575 -0.13184 D85 D77 D74 D1 D7 1 0.12506 0.12485 0.12444 -0.11887 0.11697 RFO step: Lambda0=9.409021865D-04 Lambda=-4.92218395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10472394 RMS(Int)= 0.00447243 Iteration 2 RMS(Cart)= 0.00646784 RMS(Int)= 0.00141372 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00141368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58599 0.02097 0.00000 0.02946 0.03024 2.61623 R2 2.83170 -0.00339 0.00000 -0.01242 -0.01305 2.81865 R3 4.07670 0.00746 0.00000 0.00970 0.00928 4.08598 R4 2.08675 -0.00018 0.00000 -0.00163 -0.00163 2.08512 R5 2.65212 0.00212 0.00000 -0.00873 -0.00776 2.64437 R6 2.08033 0.00088 0.00000 -0.00017 -0.00017 2.08015 R7 2.59622 0.01515 0.00000 0.02626 0.02640 2.62261 R8 2.08035 0.00070 0.00000 -0.00046 -0.00046 2.07989 R9 2.81720 0.00192 0.00000 0.00015 0.00069 2.81789 R10 4.16942 0.00834 0.00000 -0.05718 -0.05737 4.11205 R11 2.08164 0.00037 0.00000 0.00065 0.00065 2.08229 R12 2.88056 -0.00007 0.00000 -0.00116 -0.00125 2.87931 R13 2.13011 -0.00035 0.00000 -0.00122 -0.00122 2.12889 R14 2.11834 -0.00003 0.00000 0.00168 0.00168 2.12002 R15 2.12607 -0.00063 0.00000 0.00131 0.00131 2.12738 R16 2.12275 -0.00036 0.00000 -0.00084 -0.00084 2.12191 R17 2.65708 0.00042 0.00000 0.00311 0.00315 2.66023 R18 2.30626 0.00016 0.00000 0.00004 0.00004 2.30629 R19 2.82152 0.00043 0.00000 -0.00375 -0.00430 2.81722 R20 2.66597 -0.00049 0.00000 -0.00262 -0.00204 2.66393 R21 2.30803 -0.00008 0.00000 -0.00096 -0.00096 2.30706 R22 2.80728 -0.00007 0.00000 0.00434 0.00467 2.81195 R23 2.67038 -0.01015 0.00000 -0.00857 -0.00969 2.66069 R24 2.07019 -0.00116 0.00000 -0.00247 -0.00247 2.06772 R25 2.06058 -0.00035 0.00000 0.00312 0.00312 2.06371 A1 2.11915 0.00046 0.00000 -0.00979 -0.01040 2.10875 A2 1.64722 0.00043 0.00000 0.02110 0.02001 1.66723 A3 2.08496 0.00034 0.00000 0.00547 0.00570 2.09066 A4 1.65884 -0.00221 0.00000 -0.00124 -0.00289 1.65595 A5 2.01547 -0.00036 0.00000 0.00400 0.00468 2.02015 A6 1.74201 0.00063 0.00000 -0.02055 -0.01846 1.72356 A7 2.06994 -0.00284 0.00000 -0.00247 -0.00339 2.06656 A8 2.10616 0.00231 0.00000 -0.00011 0.00034 2.10650 A9 2.09255 0.00052 0.00000 0.00347 0.00380 2.09635 A10 2.06791 -0.00259 0.00000 -0.00175 -0.00324 2.06467 A11 2.09507 0.00023 0.00000 0.00263 0.00325 2.09832 A12 2.10621 0.00234 0.00000 -0.00064 0.00013 2.10634 A13 2.05746 0.00242 0.00000 0.01936 0.01880 2.07625 A14 1.71368 0.00029 0.00000 -0.01050 -0.01179 1.70190 A15 2.10195 -0.00115 0.00000 -0.00581 -0.00536 2.09660 A16 1.62658 -0.00156 0.00000 0.02085 0.01935 1.64593 A17 2.06552 -0.00113 0.00000 -0.02037 -0.02018 2.04534 A18 1.68979 0.00088 0.00000 0.00885 0.01104 1.70083 A19 1.97191 -0.00040 0.00000 0.01180 0.00850 1.98041 A20 1.86927 -0.00023 0.00000 0.00166 0.00239 1.87166 A21 1.92909 0.00088 0.00000 -0.00673 -0.00549 1.92360 A22 1.89625 0.00089 0.00000 0.00304 0.00482 1.90106 A23 1.92769 -0.00088 0.00000 -0.00608 -0.00593 1.92176 A24 1.86529 -0.00022 0.00000 -0.00410 -0.00460 1.86069 A25 1.96800 0.00347 0.00000 0.01486 0.01097 1.97898 A26 1.89330 -0.00135 0.00000 -0.01238 -0.01110 1.88220 A27 1.91854 -0.00142 0.00000 -0.00022 0.00085 1.91938 A28 1.90686 -0.00040 0.00000 -0.00421 -0.00222 1.90464 A29 1.91893 -0.00131 0.00000 -0.00090 -0.00056 1.91837 A30 1.85452 0.00087 0.00000 0.00188 0.00128 1.85579 A31 2.02745 0.00090 0.00000 0.00032 0.00054 2.02799 A32 1.90855 -0.00120 0.00000 -0.00143 -0.00265 1.90590 A33 2.34387 0.00035 0.00000 0.00454 0.00468 2.34855 A34 2.02162 0.00136 0.00000 0.00445 0.00411 2.02572 A35 1.90682 -0.00182 0.00000 -0.00164 -0.00145 1.90537 A36 2.35402 0.00049 0.00000 -0.00163 -0.00196 2.35206 A37 1.88018 -0.00045 0.00000 0.00009 0.00033 1.88051 A38 1.89761 -0.00144 0.00000 -0.09132 -0.08950 1.80811 A39 1.81963 0.00147 0.00000 0.04270 0.03708 1.85671 A40 1.51900 -0.00119 0.00000 0.01165 0.01529 1.53428 A41 1.85983 0.00084 0.00000 0.00314 0.00508 1.86491 A42 2.05928 0.00094 0.00000 0.02468 0.02369 2.08297 A43 2.22576 -0.00125 0.00000 -0.01276 -0.01359 2.21216 A44 1.59432 -0.00064 0.00000 0.07948 0.08314 1.67745 A45 1.88951 0.00194 0.00000 0.00671 0.00015 1.88966 A46 1.57908 -0.00111 0.00000 -0.02117 -0.01912 1.55996 A47 1.86881 0.00262 0.00000 0.00015 -0.00103 1.86778 A48 2.14032 -0.00072 0.00000 -0.01964 -0.02037 2.11995 A49 2.20582 -0.00193 0.00000 -0.00341 -0.00303 2.20279 D1 0.54231 -0.00100 0.00000 0.02189 0.02149 0.56381 D2 -2.78182 -0.00107 0.00000 0.02781 0.02665 -2.75517 D3 -1.17917 0.00128 0.00000 0.01175 0.01430 -1.16487 D4 1.77989 0.00121 0.00000 0.01767 0.01946 1.79935 D5 -2.99182 0.00022 0.00000 0.02191 0.02252 -2.96930 D6 -0.03277 0.00015 0.00000 0.02782 0.02768 -0.00509 D7 -0.33394 -0.00017 0.00000 -0.11901 -0.11929 -0.45323 D8 1.78048 0.00063 0.00000 -0.12332 -0.12278 1.65770 D9 -2.48180 0.00013 0.00000 -0.12817 -0.12703 -2.60882 D10 1.38109 -0.00097 0.00000 -0.09653 -0.09932 1.28176 D11 -2.78767 -0.00018 0.00000 -0.10084 -0.10282 -2.89049 D12 -0.76677 -0.00068 0.00000 -0.10568 -0.10706 -0.87383 D13 -3.09765 -0.00147 0.00000 -0.11950 -0.12067 3.06487 D14 -0.98322 -0.00068 0.00000 -0.12380 -0.12416 -1.10738 D15 1.03768 -0.00118 0.00000 -0.12865 -0.12840 0.90928 D16 -0.70544 -0.00035 0.00000 -0.12977 -0.12917 -0.83461 D17 1.27323 0.00069 0.00000 -0.14440 -0.14511 1.12812 D18 -2.77531 -0.00074 0.00000 -0.14871 -0.14874 -2.92405 D19 -2.83673 -0.00056 0.00000 -0.12287 -0.12127 -2.95800 D20 -0.85806 0.00049 0.00000 -0.13749 -0.13721 -0.99527 D21 1.37659 -0.00095 0.00000 -0.14180 -0.14085 1.23574 D22 1.40497 0.00022 0.00000 -0.12286 -0.12210 1.28287 D23 -2.89955 0.00127 0.00000 -0.13748 -0.13804 -3.03759 D24 -0.66490 -0.00017 0.00000 -0.14179 -0.14168 -0.80658 D25 -0.05928 0.00028 0.00000 0.03594 0.03578 -0.02350 D26 2.90458 0.00037 0.00000 0.03740 0.03667 2.94125 D27 -3.01979 0.00015 0.00000 0.03045 0.03101 -2.98878 D28 -0.05593 0.00024 0.00000 0.03191 0.03191 -0.02403 D29 -0.60101 0.00061 0.00000 0.00389 0.00416 -0.59685 D30 1.11010 -0.00049 0.00000 0.02636 0.02404 1.13414 D31 2.90642 0.00042 0.00000 0.02860 0.02827 2.93469 D32 2.71949 0.00075 0.00000 0.00208 0.00294 2.72243 D33 -1.85259 -0.00035 0.00000 0.02455 0.02282 -1.82977 D34 -0.05626 0.00055 0.00000 0.02679 0.02704 -0.02922 D35 0.75843 0.00042 0.00000 -0.10282 -0.10227 0.65616 D36 -1.32888 -0.00029 0.00000 -0.11471 -0.11500 -1.44388 D37 2.92849 -0.00036 0.00000 -0.10723 -0.10801 2.82048 D38 -1.00444 0.00056 0.00000 -0.10539 -0.10287 -1.10731 D39 -3.09175 -0.00016 0.00000 -0.11727 -0.11560 3.07583 D40 1.16561 -0.00023 0.00000 -0.10980 -0.10861 1.05700 D41 -2.74123 0.00059 0.00000 -0.12413 -0.12281 -2.86404 D42 1.45465 -0.00013 0.00000 -0.13601 -0.13555 1.31910 D43 -0.57117 -0.00020 0.00000 -0.12854 -0.12855 -0.69973 D44 1.17983 -0.00117 0.00000 -0.13224 -0.13115 1.04868 D45 -0.71357 -0.00398 0.00000 -0.16159 -0.16108 -0.87465 D46 -2.96260 -0.00195 0.00000 -0.15061 -0.14977 -3.11237 D47 -3.03046 0.00103 0.00000 -0.10992 -0.10998 -3.14045 D48 1.35931 -0.00178 0.00000 -0.13927 -0.13991 1.21940 D49 -0.88971 0.00026 0.00000 -0.12829 -0.12861 -1.01832 D50 -0.95262 -0.00026 0.00000 -0.12596 -0.12550 -1.07812 D51 -2.84603 -0.00308 0.00000 -0.15530 -0.15543 -3.00146 D52 1.18813 -0.00104 0.00000 -0.14433 -0.14412 1.04400 D53 -0.28597 0.00047 0.00000 0.14968 0.14995 -0.13602 D54 -2.39266 0.00018 0.00000 0.15855 0.15840 -2.23426 D55 1.86166 0.00011 0.00000 0.15922 0.15846 2.02012 D56 1.78574 0.00054 0.00000 0.16107 0.16155 1.94729 D57 -0.32095 0.00025 0.00000 0.16993 0.17001 -0.15095 D58 -2.34981 0.00018 0.00000 0.17060 0.17006 -2.17975 D59 -2.45679 0.00030 0.00000 0.15445 0.15546 -2.30134 D60 1.71970 0.00001 0.00000 0.16332 0.16391 1.88361 D61 -0.30916 -0.00006 0.00000 0.16399 0.16397 -0.14519 D62 -3.03701 -0.00064 0.00000 -0.04978 -0.05144 -3.08845 D63 0.02978 -0.00003 0.00000 -0.01093 -0.01214 0.01765 D64 1.93662 0.00179 0.00000 0.01943 0.01580 1.95242 D65 -0.01544 0.00035 0.00000 0.01045 0.01109 -0.00434 D66 -2.65726 -0.00009 0.00000 -0.00914 -0.00968 -2.66694 D67 -1.29882 0.00257 0.00000 0.06783 0.06493 -1.23389 D68 3.03231 0.00114 0.00000 0.05885 0.06023 3.09254 D69 0.39049 0.00069 0.00000 0.03926 0.03946 0.42994 D70 -3.13936 -0.00119 0.00000 -0.02071 -0.01900 3.12483 D71 -0.03261 -0.00028 0.00000 0.00739 0.00870 -0.02392 D72 -1.88950 -0.00164 0.00000 -0.03448 -0.03094 -1.92044 D73 0.02302 0.00055 0.00000 -0.00080 -0.00174 0.02128 D74 2.79798 0.00011 0.00000 -0.05951 -0.05879 2.73919 D75 1.20783 -0.00047 0.00000 0.00139 0.00428 1.21211 D76 3.12035 0.00171 0.00000 0.03507 0.03348 -3.12935 D77 -0.38787 0.00128 0.00000 -0.02363 -0.02357 -0.41145 D78 -0.31159 0.00103 0.00000 0.16730 0.16930 -0.14229 D79 -2.01000 0.00008 0.00000 0.07663 0.07687 -1.93313 D80 1.51599 0.00015 0.00000 0.14255 0.14210 1.65808 D81 1.69389 0.00042 0.00000 0.08501 0.08694 1.78083 D82 -0.00451 -0.00053 0.00000 -0.00566 -0.00549 -0.01001 D83 -2.76171 -0.00046 0.00000 0.06026 0.05974 -2.70198 D84 -2.01054 0.00185 0.00000 0.12211 0.12458 -1.88596 D85 2.57424 0.00090 0.00000 0.03144 0.03215 2.60639 D86 -0.18296 0.00097 0.00000 0.09735 0.09738 -0.08559 Item Value Threshold Converged? Maximum Force 0.020970 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.402709 0.001800 NO RMS Displacement 0.104399 0.001200 NO Predicted change in Energy=-3.857855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960587 1.345639 0.168352 2 6 0 0.897040 0.664045 1.371719 3 6 0 -0.287748 -0.006668 1.695091 4 6 0 -1.350284 0.068776 0.805490 5 6 0 -1.555618 1.326370 0.030981 6 6 0 -0.255255 1.984661 -0.413158 7 6 0 1.858281 -1.338002 -0.468433 8 6 0 -0.189517 -2.264969 -0.113666 9 8 0 1.191471 -2.432044 0.114785 10 8 0 3.077198 -1.356830 -0.410512 11 8 0 -0.915138 -3.147048 0.317463 12 6 0 0.853990 -0.419134 -1.076376 13 6 0 -0.412575 -0.990183 -0.848083 14 1 0 1.926980 1.743014 -0.186145 15 1 0 1.802455 0.509320 1.978332 16 1 0 -0.313583 -0.708346 2.542659 17 1 0 -2.220618 -0.596218 0.925833 18 1 0 -2.117799 2.040438 0.696713 19 1 0 -2.212405 1.131623 -0.857435 20 1 0 -0.261891 3.065038 -0.096798 21 1 0 -0.189808 1.984346 -1.534115 22 1 0 1.145694 0.209442 -1.923166 23 1 0 -1.311255 -0.826920 -1.446687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384449 0.000000 3 C 2.391235 1.399339 0.000000 4 C 2.715962 2.392786 1.387827 0.000000 5 C 2.520026 2.872592 2.480675 1.491164 0.000000 6 C 1.491568 2.501518 2.900200 2.520875 1.523663 7 C 2.900565 2.884152 3.325466 3.727841 4.359243 8 C 3.799838 3.459205 2.895026 2.763800 3.845110 9 O 3.785111 3.354451 3.250831 3.632037 4.656093 10 O 3.481159 3.466031 4.192775 4.807662 5.371914 11 O 4.870813 4.349699 3.486181 3.281622 4.528108 12 C 2.162206 2.677368 3.025677 2.939099 3.174781 13 C 2.893921 3.062529 2.729581 2.176005 2.728685 14 H 1.103399 2.156824 3.391969 3.811414 3.514146 15 H 2.164301 1.100770 2.171501 3.392551 3.966913 16 H 3.388170 2.172594 1.100632 2.167123 3.462838 17 H 3.803243 3.392178 2.162247 1.101899 2.222461 18 H 3.199746 3.382210 2.921727 2.118576 1.126561 19 H 3.341545 3.854401 3.393435 2.153652 1.121864 20 H 2.126286 3.043753 3.556250 3.313052 2.170950 21 H 2.151685 3.371692 3.794931 3.238807 2.178967 22 H 2.387395 3.335380 3.897850 3.700710 3.516149 23 H 3.534067 3.878525 3.404577 2.424066 2.622951 6 7 8 9 10 6 C 0.000000 7 C 3.938296 0.000000 8 C 4.260677 2.275656 0.000000 9 O 4.677501 1.407732 1.409693 0.000000 10 O 4.719196 1.220437 3.403566 2.233380 0.000000 11 O 5.225293 3.403254 1.220844 2.233856 4.435490 12 C 2.729196 1.490810 2.328697 2.363169 2.503058 13 C 3.010582 2.328497 1.488019 2.361999 3.536158 14 H 2.207278 3.094683 4.533072 4.250016 3.313967 15 H 3.482818 3.066329 4.005133 3.535212 3.288474 16 H 3.999067 3.765652 3.081320 3.336299 4.543032 17 H 3.509485 4.373974 2.826776 3.958587 5.516449 18 H 2.168869 5.346086 4.786598 5.594015 6.305186 19 H 2.180710 4.777118 4.022699 5.023077 5.862767 20 H 1.125764 4.901021 5.330526 5.689898 5.549852 21 H 1.122866 4.045781 4.480442 4.912363 4.806170 22 H 2.719224 2.240226 3.343619 3.336584 2.910677 23 H 3.176209 3.356210 2.259032 3.358312 4.540152 11 12 13 14 15 11 O 0.000000 12 C 3.537530 0.000000 13 C 2.502625 1.407978 0.000000 14 H 5.678376 2.572683 3.658147 0.000000 15 H 4.849002 3.330593 3.891463 2.494488 0.000000 16 H 3.355687 3.813697 3.403874 4.298332 2.505751 17 H 2.929356 3.673339 2.563398 4.889895 4.302916 18 H 5.338561 4.245571 3.805108 4.150679 4.399461 19 H 4.622803 3.443191 2.782362 4.237799 4.954588 20 H 6.260061 3.787376 4.126979 2.558689 3.885793 21 H 5.503240 2.660029 3.060734 2.521122 4.299081 22 H 4.531387 1.094190 2.241229 2.445299 3.967738 23 H 2.941450 2.234213 1.092066 4.322001 4.817830 16 17 18 19 20 16 H 0.000000 17 H 2.502695 0.000000 18 H 3.770746 2.648589 0.000000 19 H 4.307162 2.483052 1.802851 0.000000 20 H 4.605196 4.276352 2.263594 2.849767 0.000000 21 H 4.887330 4.103030 2.949049 2.296940 1.799714 22 H 4.787004 4.483073 4.568008 3.641844 3.670333 23 H 4.113914 2.551278 3.669662 2.234989 4.250965 21 22 23 21 H 0.000000 22 H 2.255041 0.000000 23 H 3.027954 2.708814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350179 1.388078 0.202341 2 6 0 -0.877820 0.830292 1.378118 3 6 0 -0.815785 -0.564281 1.475418 4 6 0 -1.257911 -1.319248 0.398101 5 6 0 -2.403127 -0.816878 -0.414103 6 6 0 -2.392999 0.694406 -0.607672 7 6 0 1.504952 1.104996 -0.223528 8 6 0 1.422654 -1.168909 -0.258072 9 8 0 2.145772 -0.062610 0.232273 10 8 0 2.041117 2.162180 0.066913 11 8 0 1.862043 -2.269579 0.035052 12 6 0 0.304412 0.725574 -1.021811 13 6 0 0.250636 -0.681320 -1.034495 14 1 0 -1.257914 2.474872 0.035443 15 1 0 -0.405757 1.459174 2.148416 16 1 0 -0.275983 -1.038029 2.309424 17 1 0 -1.046727 -2.399913 0.356295 18 1 0 -3.348274 -1.109904 0.124388 19 1 0 -2.428139 -1.333108 -1.409823 20 1 0 -3.395312 1.111238 -0.309406 21 1 0 -2.260014 0.939814 -1.695293 22 1 0 -0.055394 1.401522 -1.803403 23 1 0 -0.226940 -1.301844 -1.795730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596754 0.8592074 0.6518998 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 468.8470656825 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.017455 -0.001072 -0.013777 Ang= -2.55 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) = -0.508484736861E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001783811 0.006544418 -0.004034400 2 6 0.000565377 -0.002682730 0.005265383 3 6 0.000795003 -0.002460796 0.002548953 4 6 -0.002311975 0.003440784 -0.000295225 5 6 -0.000744205 -0.000096161 -0.000529953 6 6 -0.000447522 -0.001030111 0.000218482 7 6 0.001387028 -0.000664056 -0.001259122 8 6 -0.001195807 -0.000192399 0.001705992 9 8 -0.000715081 0.000578272 -0.000799354 10 8 0.000230863 0.000713467 0.001000023 11 8 -0.000176655 -0.000239118 -0.000589124 12 6 -0.002525686 -0.002774135 -0.003065714 13 6 0.004997329 -0.001408083 -0.001395968 14 1 -0.000213478 -0.000462986 -0.000467659 15 1 0.000104154 -0.000020785 0.000390379 16 1 0.000289892 0.000049871 0.000387451 17 1 -0.000620839 0.000665447 -0.000309264 18 1 -0.000276456 -0.000188664 -0.000222014 19 1 0.000223573 0.000248492 -0.000189595 20 1 0.000049786 -0.000292360 0.000338320 21 1 0.000131533 -0.000069496 0.000091573 22 1 -0.001235302 0.000776546 0.000807273 23 1 -0.000095343 -0.000435417 0.000403559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006544418 RMS 0.001701718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367874 RMS 0.000778069 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 19 20 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 --- -0.07970 0.00141 0.00354 0.00812 0.00877 Eigenvalues --- 0.00997 0.01166 0.01458 0.01723 0.01994 Eigenvalues --- 0.02194 0.02601 0.02838 0.03031 0.03221 Eigenvalues --- 0.03417 0.03502 0.03593 0.03699 0.03756 Eigenvalues --- 0.03988 0.04062 0.04106 0.04318 0.05141 Eigenvalues --- 0.05755 0.06552 0.06653 0.06979 0.07196 Eigenvalues --- 0.08029 0.09938 0.10028 0.10052 0.10231 Eigenvalues --- 0.11286 0.13373 0.15258 0.15598 0.21004 Eigenvalues --- 0.26249 0.26738 0.28223 0.30673 0.31216 Eigenvalues --- 0.32469 0.33123 0.33190 0.33537 0.33874 Eigenvalues --- 0.34169 0.35003 0.35442 0.35743 0.35970 Eigenvalues --- 0.37986 0.40032 0.45524 0.52053 0.53321 Eigenvalues --- 0.70893 1.20867 1.21856 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.56750 0.56543 -0.16545 -0.13994 -0.13204 D85 D69 D1 D74 D84 1 0.13102 -0.12159 -0.11762 0.11584 0.11426 RFO step: Lambda0=1.088482833D-04 Lambda=-9.67976387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04763401 RMS(Int)= 0.00091602 Iteration 2 RMS(Cart)= 0.00130013 RMS(Int)= 0.00030293 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00030293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61623 0.00637 0.00000 0.01583 0.01599 2.63222 R2 2.81865 -0.00025 0.00000 -0.00016 -0.00032 2.81834 R3 4.08598 0.00232 0.00000 -0.00681 -0.00689 4.07908 R4 2.08512 -0.00020 0.00000 -0.00169 -0.00169 2.08343 R5 2.64437 0.00095 0.00000 -0.00317 -0.00288 2.64149 R6 2.08015 0.00030 0.00000 -0.00014 -0.00014 2.08001 R7 2.62261 0.00359 0.00000 0.00884 0.00896 2.63157 R8 2.07989 0.00026 0.00000 0.00001 0.00001 2.07990 R9 2.81789 0.00005 0.00000 -0.00397 -0.00394 2.81395 R10 4.11205 0.00303 0.00000 -0.01564 -0.01564 4.09641 R11 2.08229 0.00005 0.00000 0.00058 0.00058 2.08287 R12 2.87931 -0.00019 0.00000 -0.00057 -0.00072 2.87858 R13 2.12889 -0.00011 0.00000 -0.00023 -0.00023 2.12866 R14 2.12002 -0.00002 0.00000 0.00062 0.00062 2.12064 R15 2.12738 -0.00019 0.00000 0.00020 0.00020 2.12758 R16 2.12191 -0.00008 0.00000 -0.00035 -0.00035 2.12156 R17 2.66023 0.00048 0.00000 0.00153 0.00157 2.66179 R18 2.30629 0.00027 0.00000 0.00003 0.00003 2.30632 R19 2.81722 0.00033 0.00000 -0.00135 -0.00139 2.81583 R20 2.66393 0.00003 0.00000 -0.00057 -0.00050 2.66343 R21 2.30706 0.00007 0.00000 -0.00044 -0.00044 2.30662 R22 2.81195 -0.00017 0.00000 -0.00021 -0.00021 2.81174 R23 2.66069 -0.00175 0.00000 0.00085 0.00065 2.66135 R24 2.06772 -0.00051 0.00000 -0.00202 -0.00202 2.06570 R25 2.06371 -0.00021 0.00000 0.00043 0.00043 2.06414 A1 2.10875 -0.00023 0.00000 -0.00876 -0.00884 2.09991 A2 1.66723 0.00024 0.00000 0.01517 0.01487 1.68210 A3 2.09066 0.00024 0.00000 0.00163 0.00173 2.09239 A4 1.65595 -0.00068 0.00000 -0.00378 -0.00405 1.65190 A5 2.02015 0.00013 0.00000 0.00583 0.00586 2.02601 A6 1.72356 0.00006 0.00000 -0.00882 -0.00834 1.71522 A7 2.06656 -0.00102 0.00000 -0.00226 -0.00250 2.06405 A8 2.10650 0.00072 0.00000 -0.00024 -0.00012 2.10638 A9 2.09635 0.00030 0.00000 0.00348 0.00358 2.09993 A10 2.06467 -0.00054 0.00000 -0.00278 -0.00306 2.06161 A11 2.09832 -0.00011 0.00000 0.00187 0.00197 2.10029 A12 2.10634 0.00067 0.00000 0.00248 0.00261 2.10895 A13 2.07625 0.00102 0.00000 0.01194 0.01191 2.08816 A14 1.70190 0.00015 0.00000 -0.00607 -0.00646 1.69543 A15 2.09660 -0.00041 0.00000 -0.00227 -0.00216 2.09443 A16 1.64593 -0.00037 0.00000 0.00961 0.00937 1.65531 A17 2.04534 -0.00059 0.00000 -0.01199 -0.01202 2.03332 A18 1.70083 0.00018 0.00000 0.00285 0.00335 1.70418 A19 1.98041 -0.00021 0.00000 -0.00041 -0.00100 1.97941 A20 1.87166 -0.00010 0.00000 0.00122 0.00138 1.87304 A21 1.92360 0.00041 0.00000 0.00141 0.00161 1.92521 A22 1.90106 0.00032 0.00000 0.00318 0.00355 1.90462 A23 1.92176 -0.00030 0.00000 -0.00266 -0.00268 1.91909 A24 1.86069 -0.00011 0.00000 -0.00275 -0.00284 1.85786 A25 1.97898 0.00114 0.00000 0.00446 0.00374 1.98272 A26 1.88220 -0.00038 0.00000 -0.00414 -0.00393 1.87827 A27 1.91938 -0.00051 0.00000 -0.00109 -0.00086 1.91852 A28 1.90464 -0.00023 0.00000 -0.00031 0.00012 1.90476 A29 1.91837 -0.00038 0.00000 -0.00052 -0.00051 1.91787 A30 1.85579 0.00030 0.00000 0.00136 0.00125 1.85704 A31 2.02799 0.00057 0.00000 0.00121 0.00114 2.02913 A32 1.90590 -0.00090 0.00000 -0.00378 -0.00397 1.90192 A33 2.34855 0.00034 0.00000 0.00359 0.00351 2.35206 A34 2.02572 0.00078 0.00000 0.00345 0.00344 2.02916 A35 1.90537 -0.00104 0.00000 -0.00412 -0.00416 1.90122 A36 2.35206 0.00026 0.00000 0.00076 0.00074 2.35280 A37 1.88051 0.00073 0.00000 0.00507 0.00511 1.88562 A38 1.80811 -0.00044 0.00000 -0.03946 -0.03891 1.76921 A39 1.85671 0.00039 0.00000 0.01592 0.01462 1.87134 A40 1.53428 -0.00036 0.00000 0.00675 0.00755 1.54184 A41 1.86491 0.00021 0.00000 0.00118 0.00140 1.86631 A42 2.08297 0.00039 0.00000 0.01581 0.01565 2.09863 A43 2.21216 -0.00039 0.00000 -0.00985 -0.00989 2.20228 A44 1.67745 -0.00012 0.00000 0.03918 0.03992 1.71738 A45 1.88966 0.00024 0.00000 -0.00626 -0.00772 1.88194 A46 1.55996 -0.00028 0.00000 -0.00768 -0.00713 1.55283 A47 1.86778 0.00100 0.00000 0.00194 0.00184 1.86963 A48 2.11995 -0.00039 0.00000 -0.01136 -0.01155 2.10840 A49 2.20279 -0.00056 0.00000 -0.00090 -0.00080 2.20199 D1 0.56381 -0.00042 0.00000 0.01391 0.01381 0.57762 D2 -2.75517 -0.00036 0.00000 0.02057 0.02032 -2.73485 D3 -1.16487 0.00029 0.00000 0.01066 0.01121 -1.15366 D4 1.79935 0.00035 0.00000 0.01732 0.01772 1.81706 D5 -2.96930 0.00002 0.00000 0.01137 0.01148 -2.95782 D6 -0.00509 0.00007 0.00000 0.01804 0.01799 0.01290 D7 -0.45323 0.00000 0.00000 -0.05381 -0.05392 -0.50715 D8 1.65770 0.00017 0.00000 -0.05426 -0.05415 1.60355 D9 -2.60882 0.00005 0.00000 -0.05553 -0.05531 -2.66413 D10 1.28176 -0.00019 0.00000 -0.03989 -0.04056 1.24121 D11 -2.89049 -0.00002 0.00000 -0.04034 -0.04079 -2.93128 D12 -0.87383 -0.00014 0.00000 -0.04161 -0.04195 -0.91577 D13 3.06487 -0.00045 0.00000 -0.05064 -0.05094 3.01393 D14 -1.10738 -0.00027 0.00000 -0.05109 -0.05117 -1.15856 D15 0.90928 -0.00039 0.00000 -0.05236 -0.05233 0.85695 D16 -0.83461 -0.00027 0.00000 -0.06265 -0.06266 -0.89727 D17 1.12812 -0.00007 0.00000 -0.07174 -0.07202 1.05610 D18 -2.92405 -0.00054 0.00000 -0.07694 -0.07702 -3.00108 D19 -2.95800 0.00005 0.00000 -0.05554 -0.05536 -3.01336 D20 -0.99527 0.00024 0.00000 -0.06463 -0.06472 -1.05999 D21 1.23574 -0.00022 0.00000 -0.06983 -0.06972 1.16601 D22 1.28287 0.00005 0.00000 -0.05917 -0.05909 1.22377 D23 -3.03759 0.00025 0.00000 -0.06826 -0.06845 -3.10604 D24 -0.80658 -0.00022 0.00000 -0.07346 -0.07346 -0.88004 D25 -0.02350 -0.00010 0.00000 0.00945 0.00943 -0.01407 D26 2.94125 0.00013 0.00000 0.01968 0.01953 2.96078 D27 -2.98878 -0.00020 0.00000 0.00321 0.00333 -2.98545 D28 -0.02403 0.00003 0.00000 0.01344 0.01343 -0.01060 D29 -0.59685 0.00013 0.00000 0.00189 0.00192 -0.59493 D30 1.13414 0.00002 0.00000 0.01220 0.01172 1.14586 D31 2.93469 0.00022 0.00000 0.01117 0.01107 2.94575 D32 2.72243 -0.00002 0.00000 -0.00833 -0.00816 2.71427 D33 -1.82977 -0.00014 0.00000 0.00199 0.00164 -1.82813 D34 -0.02922 0.00006 0.00000 0.00095 0.00099 -0.02823 D35 0.65616 0.00019 0.00000 -0.04167 -0.04154 0.61462 D36 -1.44388 -0.00002 0.00000 -0.04623 -0.04632 -1.49020 D37 2.82048 -0.00004 0.00000 -0.04438 -0.04456 2.77592 D38 -1.10731 0.00004 0.00000 -0.04241 -0.04181 -1.14912 D39 3.07583 -0.00016 0.00000 -0.04697 -0.04658 3.02924 D40 1.05700 -0.00019 0.00000 -0.04512 -0.04483 1.01217 D41 -2.86404 0.00013 0.00000 -0.04873 -0.04843 -2.91247 D42 1.31910 -0.00007 0.00000 -0.05329 -0.05321 1.26589 D43 -0.69973 -0.00010 0.00000 -0.05144 -0.05145 -0.75118 D44 1.04868 -0.00037 0.00000 -0.06198 -0.06183 0.98685 D45 -0.87465 -0.00146 0.00000 -0.07792 -0.07765 -0.95230 D46 -3.11237 -0.00080 0.00000 -0.07225 -0.07208 3.09873 D47 -3.14045 0.00062 0.00000 -0.04888 -0.04891 3.09383 D48 1.21940 -0.00047 0.00000 -0.06483 -0.06473 1.15468 D49 -1.01832 0.00019 0.00000 -0.05916 -0.05916 -1.07748 D50 -1.07812 -0.00003 0.00000 -0.05886 -0.05885 -1.13698 D51 -3.00146 -0.00111 0.00000 -0.07481 -0.07467 -3.07613 D52 1.04400 -0.00046 0.00000 -0.06914 -0.06910 0.97490 D53 -0.13602 0.00023 0.00000 0.06509 0.06511 -0.07092 D54 -2.23426 0.00012 0.00000 0.06766 0.06758 -2.16668 D55 2.02012 0.00011 0.00000 0.06650 0.06630 2.08642 D56 1.94729 0.00019 0.00000 0.06857 0.06867 2.01596 D57 -0.15095 0.00008 0.00000 0.07114 0.07115 -0.07980 D58 -2.17975 0.00006 0.00000 0.06997 0.06987 -2.10988 D59 -2.30134 0.00008 0.00000 0.06559 0.06579 -2.23554 D60 1.88361 -0.00003 0.00000 0.06816 0.06826 1.95188 D61 -0.14519 -0.00005 0.00000 0.06699 0.06698 -0.07821 D62 -3.08845 -0.00041 0.00000 -0.03353 -0.03392 -3.12236 D63 0.01765 -0.00006 0.00000 -0.00936 -0.00966 0.00799 D64 1.95242 0.00042 0.00000 0.00533 0.00452 1.95694 D65 -0.00434 0.00009 0.00000 0.00394 0.00410 -0.00024 D66 -2.66694 -0.00015 0.00000 -0.00517 -0.00539 -2.67232 D67 -1.23389 0.00085 0.00000 0.03566 0.03504 -1.19885 D68 3.09254 0.00052 0.00000 0.03426 0.03461 3.12715 D69 0.42994 0.00029 0.00000 0.02516 0.02513 0.45507 D70 3.12483 -0.00027 0.00000 0.00015 0.00055 3.12538 D71 -0.02392 0.00002 0.00000 0.01117 0.01147 -0.01245 D72 -1.92044 -0.00041 0.00000 -0.01704 -0.01629 -1.93673 D73 0.02128 0.00004 0.00000 -0.00879 -0.00896 0.01232 D74 2.73919 0.00005 0.00000 -0.03063 -0.03045 2.70874 D75 1.21211 -0.00004 0.00000 -0.00309 -0.00249 1.20962 D76 -3.12935 0.00041 0.00000 0.00516 0.00484 -3.12451 D77 -0.41145 0.00042 0.00000 -0.01668 -0.01665 -0.42810 D78 -0.14229 0.00052 0.00000 0.08232 0.08249 -0.05980 D79 -1.93313 0.00016 0.00000 0.03999 0.03992 -1.89321 D80 1.65808 0.00006 0.00000 0.06638 0.06621 1.72430 D81 1.78083 0.00028 0.00000 0.04517 0.04542 1.82626 D82 -0.01001 -0.00008 0.00000 0.00284 0.00285 -0.00715 D83 -2.70198 -0.00018 0.00000 0.02924 0.02914 -2.67283 D84 -1.88596 0.00085 0.00000 0.06475 0.06510 -1.82086 D85 2.60639 0.00048 0.00000 0.02241 0.02253 2.62892 D86 -0.08559 0.00038 0.00000 0.04881 0.04882 -0.03676 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.197474 0.001800 NO RMS Displacement 0.047593 0.001200 NO Predicted change in Energy=-5.265452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974545 1.318567 0.175414 2 6 0 0.888795 0.634910 1.385973 3 6 0 -0.313111 -0.005624 1.700653 4 6 0 -1.364957 0.089789 0.793038 5 6 0 -1.541881 1.337140 -0.000797 6 6 0 -0.226016 1.996867 -0.392772 7 6 0 1.859513 -1.305783 -0.515448 8 6 0 -0.154208 -2.282715 -0.078974 9 8 0 1.238522 -2.414115 0.092841 10 8 0 3.078922 -1.279212 -0.472578 11 8 0 -0.842137 -3.180262 0.380435 12 6 0 0.810365 -0.419699 -1.093777 13 6 0 -0.432605 -1.021545 -0.817769 14 1 0 1.951778 1.683710 -0.181234 15 1 0 1.786527 0.464353 1.999586 16 1 0 -0.368699 -0.693129 2.558352 17 1 0 -2.256458 -0.547031 0.913641 18 1 0 -2.140605 2.053561 0.629391 19 1 0 -2.155287 1.131502 -0.917731 20 1 0 -0.222502 3.060790 -0.024488 21 1 0 -0.142893 2.048297 -1.511190 22 1 0 1.041195 0.221727 -1.948294 23 1 0 -1.348596 -0.905750 -1.401430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392908 0.000000 3 C 2.395391 1.397815 0.000000 4 C 2.713785 2.393352 1.392569 0.000000 5 C 2.522657 2.885212 2.491551 1.489081 0.000000 6 C 1.491399 2.502331 2.898272 2.517991 1.523281 7 C 2.854413 2.885131 3.364790 3.749262 4.338132 8 C 3.782596 3.427311 2.894385 2.802694 3.877512 9 O 3.742916 3.330323 3.285339 3.679390 4.670259 10 O 3.405400 3.451772 4.225026 4.819129 5.331013 11 O 4.856112 4.308453 3.478673 3.337186 4.587145 12 C 2.158557 2.695832 3.040147 2.924325 3.132755 13 C 2.905617 3.057192 2.718239 2.167727 2.731544 14 H 1.102503 2.164729 3.394860 3.806643 3.515441 15 H 2.171774 1.100696 2.172261 3.395278 3.980150 16 H 3.395530 2.172430 1.100637 2.172976 3.470965 17 H 3.803264 3.393037 2.165435 1.102206 2.212898 18 H 3.232719 3.429615 2.954248 2.117738 1.126440 19 H 3.320513 3.849687 3.397440 2.153257 1.122195 20 H 2.123257 3.018158 3.519548 3.286396 2.170781 21 H 2.150768 3.384611 3.816215 3.261696 2.178118 22 H 2.391157 3.363224 3.898801 3.649914 3.421867 23 H 3.582040 3.892194 3.391958 2.409783 2.651356 6 7 8 9 10 6 C 0.000000 7 C 3.907938 0.000000 8 C 4.291672 2.280346 0.000000 9 O 4.673055 1.408561 1.409427 0.000000 10 O 4.654210 1.220452 3.408090 2.234900 0.000000 11 O 5.270684 3.408106 1.220611 2.235806 4.440307 12 C 2.721265 1.490074 2.330463 2.359889 2.504196 13 C 3.055178 2.329376 1.487909 2.358204 3.537848 14 H 2.210340 3.009532 4.492012 4.168455 3.183432 15 H 3.481709 3.076379 3.953890 3.495935 3.289666 16 H 3.995694 3.845585 3.086791 3.409354 4.627756 17 H 3.507253 4.422580 2.901265 4.046554 5.560933 18 H 2.171102 5.347597 4.821913 5.627301 6.290085 19 H 2.178652 4.713895 4.045331 5.011047 5.779848 20 H 1.125867 4.862385 5.344219 5.667710 5.471361 21 H 1.122681 4.031250 4.561692 4.939062 4.746695 22 H 2.678916 2.248551 3.345980 3.339586 2.929656 23 H 3.271508 3.352157 2.251996 3.346818 4.539290 11 12 13 14 15 11 O 0.000000 12 C 3.539035 0.000000 13 C 2.502691 1.408323 0.000000 14 H 5.637345 2.561228 3.661812 0.000000 15 H 4.776478 3.362044 3.882001 2.504020 0.000000 16 H 3.339655 3.847467 3.392659 4.305731 2.509379 17 H 3.036202 3.667607 2.559176 4.887148 4.306728 18 H 5.398231 4.218359 3.803658 4.188258 4.452570 19 H 4.690512 3.351463 2.759209 4.208960 4.949113 20 H 6.284794 3.784705 4.164000 2.578452 3.856755 21 H 5.604017 2.678420 3.160490 2.507858 4.307793 22 H 4.532488 1.093119 2.235151 2.467601 4.024940 23 H 2.933419 2.234280 1.092295 4.368827 4.824219 16 17 18 19 20 16 H 0.000000 17 H 2.507998 0.000000 18 H 3.795372 2.618644 0.000000 19 H 4.313273 2.486288 1.801110 0.000000 20 H 4.558985 4.246579 2.263004 2.873272 0.000000 21 H 4.911983 4.133121 2.927964 2.289637 1.800489 22 H 4.809846 4.433529 4.485970 3.479547 3.654891 23 H 4.084763 2.512459 3.675464 2.243905 4.347125 21 22 23 21 H 0.000000 22 H 2.220243 0.000000 23 H 3.192516 2.698401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322610 1.370922 0.250128 2 6 0 -0.858284 0.759252 1.412219 3 6 0 -0.828656 -0.637482 1.458524 4 6 0 -1.281598 -1.340884 0.345276 5 6 0 -2.403934 -0.792941 -0.465575 6 6 0 -2.394635 0.727213 -0.562689 7 6 0 1.479163 1.127822 -0.238381 8 6 0 1.450821 -1.152323 -0.249220 9 8 0 2.151147 -0.022445 0.219187 10 8 0 1.975166 2.200310 0.066990 11 8 0 1.918607 -2.239599 0.048937 12 6 0 0.286503 0.710190 -1.027979 13 6 0 0.267347 -0.698003 -1.028229 14 1 0 -1.197492 2.457781 0.113762 15 1 0 -0.376642 1.351797 2.204963 16 1 0 -0.315012 -1.155624 2.282598 17 1 0 -1.103856 -2.425998 0.269161 18 1 0 -3.363398 -1.125779 0.021780 19 1 0 -2.397248 -1.242452 -1.493786 20 1 0 -3.383072 1.126221 -0.200250 21 1 0 -2.300822 1.040690 -1.636628 22 1 0 -0.110766 1.361105 -1.811175 23 1 0 -0.175747 -1.336469 -1.795782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571046 0.8596436 0.6519366 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 468.7358326252 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008630 -0.000072 -0.004680 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513922737126E-01 A.U. after 15 cycles NFock= 14 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 -0.000166454 0.000242202 0.000224071 2 6 -0.000256698 0.000095560 -0.000020375 3 6 0.000381081 0.000163941 0.000011297 4 6 -0.000443840 -0.000636818 0.000429201 5 6 0.000257327 0.000803680 -0.000526229 6 6 0.000222720 -0.000003612 0.000315724 7 6 -0.000372520 -0.000055472 -0.000186044 8 6 0.000425754 0.000205740 0.000193424 9 8 0.000157886 -0.000567092 0.000239525 10 8 0.000005973 0.000019217 0.000099396 11 8 0.000147001 -0.000096685 -0.000092337 12 6 -0.000307143 -0.000399884 -0.000722963 13 6 0.000418567 0.000073986 0.000180374 14 1 -0.000032150 -0.000049854 -0.000025973 15 1 -0.000029726 -0.000000600 -0.000015629 16 1 0.000022062 -0.000008662 -0.000094168 17 1 -0.000228005 0.000114168 0.000098699 18 1 0.000017068 0.000058441 -0.000139640 19 1 0.000111812 -0.000124477 -0.000034620 20 1 -0.000068189 -0.000107514 0.000169729 21 1 0.000001637 0.000165534 0.000004525 22 1 -0.000090128 0.000153463 -0.000017256 23 1 -0.000174037 -0.000045264 -0.000090732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803680 RMS 0.000254737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758826 RMS 0.000136147 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 9 10 11 18 20 21 23 24 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 --- -0.07885 0.00127 0.00365 0.00789 0.00879 Eigenvalues --- 0.01012 0.01165 0.01460 0.01722 0.01998 Eigenvalues --- 0.02195 0.02601 0.02837 0.03032 0.03227 Eigenvalues --- 0.03424 0.03517 0.03592 0.03700 0.03755 Eigenvalues --- 0.03997 0.04057 0.04106 0.04316 0.05159 Eigenvalues --- 0.05786 0.06554 0.06654 0.06981 0.07200 Eigenvalues --- 0.08043 0.09954 0.10048 0.10074 0.10243 Eigenvalues --- 0.11300 0.13409 0.15296 0.15617 0.20967 Eigenvalues --- 0.26240 0.26738 0.28265 0.30668 0.31192 Eigenvalues --- 0.32477 0.33123 0.33190 0.33535 0.33877 Eigenvalues --- 0.34164 0.35014 0.35444 0.35751 0.35957 Eigenvalues --- 0.38001 0.40046 0.45538 0.52097 0.53341 Eigenvalues --- 0.70963 1.20865 1.21857 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.57383 -0.56331 0.16439 0.13928 0.13120 D85 D69 D1 D80 R5 1 -0.12783 0.11741 0.11647 0.11443 -0.11397 RFO step: Lambda0=2.885295286D-06 Lambda=-2.27964217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03866975 RMS(Int)= 0.00059745 Iteration 2 RMS(Cart)= 0.00087040 RMS(Int)= 0.00017358 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00017358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 -0.00014 0.00000 -0.00341 -0.00334 2.62887 R2 2.81834 -0.00028 0.00000 -0.00395 -0.00395 2.81438 R3 4.07908 0.00055 0.00000 0.01308 0.01302 4.09210 R4 2.08343 -0.00004 0.00000 0.00008 0.00008 2.08351 R5 2.64149 -0.00024 0.00000 -0.00004 0.00006 2.64155 R6 2.08001 -0.00003 0.00000 0.00000 0.00000 2.08002 R7 2.63157 0.00010 0.00000 -0.00086 -0.00082 2.63075 R8 2.07990 -0.00007 0.00000 -0.00006 -0.00006 2.07984 R9 2.81395 0.00076 0.00000 0.00678 0.00681 2.82076 R10 4.09641 0.00032 0.00000 -0.01583 -0.01585 4.08056 R11 2.08287 0.00013 0.00000 0.00035 0.00035 2.08322 R12 2.87858 -0.00024 0.00000 -0.00152 -0.00148 2.87710 R13 2.12866 -0.00005 0.00000 -0.00058 -0.00058 2.12808 R14 2.12064 -0.00001 0.00000 0.00020 0.00020 2.12084 R15 2.12758 -0.00005 0.00000 0.00067 0.00067 2.12825 R16 2.12156 0.00000 0.00000 -0.00035 -0.00035 2.12121 R17 2.66179 0.00008 0.00000 0.00127 0.00131 2.66310 R18 2.30632 0.00001 0.00000 0.00019 0.00019 2.30651 R19 2.81583 0.00012 0.00000 -0.00191 -0.00194 2.81389 R20 2.66343 -0.00010 0.00000 -0.00109 -0.00104 2.66239 R21 2.30662 -0.00005 0.00000 -0.00019 -0.00019 2.30643 R22 2.81174 0.00040 0.00000 0.00358 0.00358 2.81532 R23 2.66135 -0.00028 0.00000 -0.00176 -0.00195 2.65940 R24 2.06570 0.00008 0.00000 -0.00007 -0.00007 2.06563 R25 2.06414 0.00019 0.00000 0.00180 0.00180 2.06594 A1 2.09991 0.00004 0.00000 -0.00294 -0.00304 2.09687 A2 1.68210 -0.00003 0.00000 0.00525 0.00515 1.68725 A3 2.09239 0.00003 0.00000 0.00259 0.00261 2.09500 A4 1.65190 0.00008 0.00000 0.00051 0.00030 1.65220 A5 2.02601 -0.00009 0.00000 -0.00024 -0.00012 2.02589 A6 1.71522 0.00001 0.00000 -0.00452 -0.00429 1.71092 A7 2.06405 0.00009 0.00000 -0.00034 -0.00049 2.06356 A8 2.10638 -0.00003 0.00000 0.00125 0.00132 2.10770 A9 2.09993 -0.00006 0.00000 -0.00054 -0.00048 2.09945 A10 2.06161 0.00004 0.00000 0.00189 0.00171 2.06332 A11 2.10029 0.00000 0.00000 -0.00042 -0.00035 2.09994 A12 2.10895 -0.00004 0.00000 -0.00205 -0.00197 2.10698 A13 2.08816 -0.00021 0.00000 0.00210 0.00198 2.09014 A14 1.69543 -0.00006 0.00000 -0.00745 -0.00752 1.68791 A15 2.09443 0.00007 0.00000 0.00129 0.00135 2.09578 A16 1.65531 0.00002 0.00000 0.00272 0.00251 1.65782 A17 2.03332 0.00013 0.00000 -0.00460 -0.00451 2.02881 A18 1.70418 0.00007 0.00000 0.00805 0.00828 1.71246 A19 1.97941 -0.00009 0.00000 0.00395 0.00341 1.98282 A20 1.87304 0.00008 0.00000 0.00042 0.00057 1.87361 A21 1.92521 0.00001 0.00000 -0.00459 -0.00442 1.92079 A22 1.90462 -0.00007 0.00000 -0.00089 -0.00067 1.90395 A23 1.91909 0.00006 0.00000 0.00068 0.00077 1.91986 A24 1.85786 0.00001 0.00000 0.00024 0.00016 1.85802 A25 1.98272 0.00012 0.00000 -0.00117 -0.00173 1.98099 A26 1.87827 0.00001 0.00000 -0.00221 -0.00205 1.87622 A27 1.91852 -0.00005 0.00000 0.00317 0.00334 1.92187 A28 1.90476 -0.00007 0.00000 -0.00122 -0.00100 1.90376 A29 1.91787 -0.00004 0.00000 0.00188 0.00198 1.91985 A30 1.85704 0.00003 0.00000 -0.00055 -0.00063 1.85640 A31 2.02913 -0.00022 0.00000 -0.00129 -0.00126 2.02787 A32 1.90192 0.00036 0.00000 0.00107 0.00099 1.90291 A33 2.35206 -0.00014 0.00000 0.00028 0.00032 2.35237 A34 2.02916 -0.00030 0.00000 -0.00121 -0.00120 2.02796 A35 1.90122 0.00029 0.00000 0.00254 0.00250 1.90372 A36 2.35280 0.00001 0.00000 -0.00135 -0.00134 2.35146 A37 1.88562 -0.00044 0.00000 -0.00260 -0.00259 1.88302 A38 1.76921 0.00005 0.00000 -0.02513 -0.02482 1.74439 A39 1.87134 -0.00004 0.00000 0.00464 0.00389 1.87523 A40 1.54184 -0.00002 0.00000 0.00723 0.00754 1.54938 A41 1.86631 -0.00010 0.00000 0.00214 0.00225 1.86855 A42 2.09863 0.00003 0.00000 0.00359 0.00352 2.10215 A43 2.20228 0.00008 0.00000 -0.00020 -0.00026 2.20202 A44 1.71738 0.00017 0.00000 0.02958 0.02995 1.74733 A45 1.88194 0.00006 0.00000 -0.00082 -0.00159 1.88035 A46 1.55283 -0.00011 0.00000 -0.00788 -0.00759 1.54523 A47 1.86963 -0.00011 0.00000 -0.00311 -0.00311 1.86651 A48 2.10840 0.00009 0.00000 -0.00437 -0.00447 2.10394 A49 2.20199 -0.00002 0.00000 -0.00119 -0.00123 2.20076 D1 0.57762 0.00007 0.00000 0.00648 0.00644 0.58406 D2 -2.73485 0.00008 0.00000 0.00881 0.00868 -2.72616 D3 -1.15366 -0.00002 0.00000 0.00328 0.00359 -1.15006 D4 1.81706 -0.00001 0.00000 0.00562 0.00584 1.82290 D5 -2.95782 -0.00001 0.00000 0.00473 0.00482 -2.95301 D6 0.01290 0.00000 0.00000 0.00707 0.00706 0.01995 D7 -0.50715 -0.00010 0.00000 -0.04514 -0.04514 -0.55229 D8 1.60355 -0.00011 0.00000 -0.04897 -0.04891 1.55464 D9 -2.66413 -0.00010 0.00000 -0.04918 -0.04904 -2.71317 D10 1.24121 -0.00007 0.00000 -0.03922 -0.03949 1.20171 D11 -2.93128 -0.00008 0.00000 -0.04305 -0.04326 -2.97454 D12 -0.91577 -0.00007 0.00000 -0.04326 -0.04339 -0.95917 D13 3.01393 -0.00004 0.00000 -0.04410 -0.04420 2.96972 D14 -1.15856 -0.00005 0.00000 -0.04793 -0.04797 -1.20653 D15 0.85695 -0.00004 0.00000 -0.04814 -0.04810 0.80884 D16 -0.89727 -0.00002 0.00000 -0.04609 -0.04611 -0.94338 D17 1.05610 -0.00013 0.00000 -0.05258 -0.05257 1.00353 D18 -3.00108 -0.00006 0.00000 -0.04919 -0.04921 -3.05028 D19 -3.01336 -0.00007 0.00000 -0.04405 -0.04391 -3.05727 D20 -1.05999 -0.00018 0.00000 -0.05054 -0.05037 -1.11036 D21 1.16601 -0.00011 0.00000 -0.04715 -0.04700 1.11901 D22 1.22377 0.00000 0.00000 -0.04316 -0.04314 1.18063 D23 -3.10604 -0.00010 0.00000 -0.04965 -0.04960 3.12754 D24 -0.88004 -0.00003 0.00000 -0.04626 -0.04623 -0.92627 D25 -0.01407 0.00006 0.00000 0.01513 0.01512 0.00105 D26 2.96078 0.00003 0.00000 0.01103 0.01093 2.97171 D27 -2.98545 0.00005 0.00000 0.01262 0.01271 -2.97274 D28 -0.01060 0.00002 0.00000 0.00852 0.00852 -0.00208 D29 -0.59493 0.00005 0.00000 0.00557 0.00560 -0.58934 D30 1.14586 -0.00001 0.00000 0.00477 0.00447 1.15033 D31 2.94575 0.00004 0.00000 0.01001 0.00995 2.95570 D32 2.71427 0.00008 0.00000 0.00952 0.00964 2.72390 D33 -1.82813 0.00002 0.00000 0.00872 0.00851 -1.81962 D34 -0.02823 0.00007 0.00000 0.01397 0.01399 -0.01425 D35 0.61462 -0.00012 0.00000 -0.04471 -0.04469 0.56993 D36 -1.49020 -0.00003 0.00000 -0.04632 -0.04637 -1.53657 D37 2.77592 -0.00010 0.00000 -0.04445 -0.04457 2.73134 D38 -1.14912 -0.00002 0.00000 -0.03805 -0.03780 -1.18692 D39 3.02924 0.00007 0.00000 -0.03967 -0.03947 2.98977 D40 1.01217 0.00001 0.00000 -0.03779 -0.03768 0.97449 D41 -2.91247 -0.00013 0.00000 -0.04775 -0.04764 -2.96011 D42 1.26589 -0.00003 0.00000 -0.04937 -0.04932 1.21657 D43 -0.75118 -0.00010 0.00000 -0.04749 -0.04752 -0.79870 D44 0.98685 -0.00006 0.00000 -0.04434 -0.04426 0.94259 D45 -0.95230 -0.00003 0.00000 -0.05261 -0.05260 -1.00490 D46 3.09873 0.00003 0.00000 -0.04804 -0.04798 3.05075 D47 3.09383 -0.00028 0.00000 -0.04294 -0.04305 3.05078 D48 1.15468 -0.00025 0.00000 -0.05121 -0.05139 1.10329 D49 -1.07748 -0.00019 0.00000 -0.04664 -0.04676 -1.12425 D50 -1.13698 -0.00014 0.00000 -0.04578 -0.04576 -1.18273 D51 -3.07613 -0.00010 0.00000 -0.05405 -0.05410 -3.13023 D52 0.97490 -0.00005 0.00000 -0.04948 -0.04948 0.92543 D53 -0.07092 0.00009 0.00000 0.05913 0.05914 -0.01178 D54 -2.16668 0.00005 0.00000 0.06357 0.06357 -2.10311 D55 2.08642 0.00008 0.00000 0.06387 0.06378 2.15020 D56 2.01596 0.00008 0.00000 0.06159 0.06160 2.07757 D57 -0.07980 0.00005 0.00000 0.06603 0.06603 -0.01377 D58 -2.10988 0.00008 0.00000 0.06633 0.06625 -2.04364 D59 -2.23554 0.00009 0.00000 0.06176 0.06185 -2.17369 D60 1.95188 0.00005 0.00000 0.06619 0.06628 2.01815 D61 -0.07821 0.00008 0.00000 0.06650 0.06649 -0.01171 D62 -3.12236 -0.00005 0.00000 -0.00464 -0.00486 -3.12722 D63 0.00799 -0.00003 0.00000 -0.00001 -0.00016 0.00782 D64 1.95694 -0.00001 0.00000 -0.00684 -0.00734 1.94960 D65 -0.00024 0.00005 0.00000 -0.00236 -0.00227 -0.00252 D66 -2.67232 0.00001 0.00000 -0.01251 -0.01254 -2.68486 D67 -1.19885 0.00001 0.00000 -0.00101 -0.00142 -1.20026 D68 3.12715 0.00007 0.00000 0.00348 0.00366 3.13080 D69 0.45507 0.00003 0.00000 -0.00667 -0.00661 0.44846 D70 3.12538 -0.00007 0.00000 -0.00293 -0.00271 3.12267 D71 -0.01245 0.00001 0.00000 0.00227 0.00242 -0.01002 D72 -1.93673 -0.00007 0.00000 -0.01353 -0.01306 -1.94979 D73 0.01232 0.00003 0.00000 -0.00376 -0.00386 0.00847 D74 2.70874 -0.00007 0.00000 -0.02138 -0.02133 2.68741 D75 1.20962 0.00002 0.00000 -0.00697 -0.00657 1.20305 D76 -3.12451 0.00012 0.00000 0.00281 0.00263 -3.12188 D77 -0.42810 0.00003 0.00000 -0.01481 -0.01485 -0.44294 D78 -0.05980 0.00013 0.00000 0.06080 0.06086 0.00106 D79 -1.89321 -0.00005 0.00000 0.02913 0.02905 -1.86415 D80 1.72430 0.00002 0.00000 0.04906 0.04889 1.77318 D81 1.82626 0.00012 0.00000 0.03531 0.03544 1.86170 D82 -0.00715 -0.00005 0.00000 0.00364 0.00364 -0.00351 D83 -2.67283 0.00002 0.00000 0.02357 0.02347 -2.64936 D84 -1.82086 0.00015 0.00000 0.04762 0.04785 -1.77301 D85 2.62892 -0.00002 0.00000 0.01595 0.01605 2.64496 D86 -0.03676 0.00005 0.00000 0.03588 0.03588 -0.00088 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.135630 0.001800 NO RMS Displacement 0.038650 0.001200 NO Predicted change in Energy=-1.270437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980678 1.302589 0.185431 2 6 0 0.879361 0.616277 1.391242 3 6 0 -0.335932 -0.001283 1.700533 4 6 0 -1.379069 0.102722 0.784517 5 6 0 -1.528555 1.344516 -0.030162 6 6 0 -0.203784 2.011833 -0.373190 7 6 0 1.857494 -1.287047 -0.552983 8 6 0 -0.122814 -2.293610 -0.047088 9 8 0 1.275831 -2.401799 0.083403 10 8 0 3.076984 -1.236992 -0.543523 11 8 0 -0.780832 -3.200136 0.437547 12 6 0 0.776569 -0.424381 -1.104947 13 6 0 -0.447247 -1.043823 -0.790247 14 1 0 1.965012 1.646848 -0.172585 15 1 0 1.771332 0.426225 2.007525 16 1 0 -0.409312 -0.683411 2.561144 17 1 0 -2.286252 -0.511278 0.908180 18 1 0 -2.159453 2.062740 0.565065 19 1 0 -2.100803 1.121893 -0.969594 20 1 0 -0.199778 3.058032 0.043735 21 1 0 -0.102609 2.114625 -1.486380 22 1 0 0.969423 0.223831 -1.963703 23 1 0 -1.376039 -0.962020 -1.361076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391140 0.000000 3 C 2.393549 1.397847 0.000000 4 C 2.714220 2.394234 1.392134 0.000000 5 C 2.518826 2.889425 2.495762 1.492682 0.000000 6 C 1.489307 2.496798 2.893169 2.523150 1.522497 7 C 2.832010 2.891262 3.397446 3.767719 4.320161 8 C 3.768873 3.397144 2.890391 2.830574 3.900302 9 O 3.717528 3.313067 3.312909 3.716541 4.681063 10 O 3.372735 3.465179 4.267406 4.838898 5.304593 11 O 4.841592 4.269752 3.467813 3.374484 4.629438 12 C 2.165447 2.706380 3.047521 2.914564 3.098024 13 C 2.914887 3.045441 2.702456 2.159338 2.729674 14 H 1.102544 2.164780 3.394002 3.805686 3.509515 15 H 2.170985 1.100699 2.171997 3.394912 3.985559 16 H 3.394153 2.172219 1.100606 2.171368 3.475637 17 H 3.805957 3.394971 2.166026 1.102392 2.213269 18 H 3.253055 3.465431 2.979045 2.121044 1.126132 19 H 3.295794 3.835437 3.392032 2.153257 1.122303 20 H 2.120173 2.990399 3.481799 3.267008 2.169619 21 H 2.151247 3.389693 3.832483 3.291516 2.178752 22 H 2.404708 3.379020 3.896313 3.617014 3.351776 23 H 3.615834 3.892699 3.373172 2.395256 2.667340 6 7 8 9 10 6 C 0.000000 7 C 3.894073 0.000000 8 C 4.318534 2.278315 0.000000 9 O 4.677380 1.409252 1.408879 0.000000 10 O 4.620315 1.220554 3.406112 2.234718 0.000000 11 O 5.306119 3.406145 1.220511 2.234418 4.438376 12 C 2.726114 1.489045 2.328513 2.360428 2.503486 13 C 3.093581 2.329653 1.489802 2.361432 3.538134 14 H 2.208423 2.960407 4.461163 4.114857 3.112975 15 H 3.476067 3.082033 3.899580 3.456224 3.313436 16 H 3.989598 3.898791 3.078587 3.454239 4.701028 17 H 3.513498 4.461776 2.961370 4.116158 5.603428 18 H 2.169690 5.348548 4.847723 5.653785 6.287883 19 H 2.178617 4.652384 4.053285 4.992681 5.705730 20 H 1.126221 4.844394 5.352966 5.655859 5.434084 21 H 1.122495 4.035419 4.637296 4.976184 4.715096 22 H 2.665164 2.249790 3.347223 3.343420 2.931336 23 H 3.345729 3.348790 2.251726 3.345429 4.535793 11 12 13 14 15 11 O 0.000000 12 C 3.536891 0.000000 13 C 2.503686 1.407291 0.000000 14 H 5.604032 2.563530 3.666089 0.000000 15 H 4.704133 3.376472 3.861433 2.506055 0.000000 16 H 3.313850 3.861817 3.370929 4.305902 2.508584 17 H 3.117329 3.666211 2.559336 4.888640 4.307141 18 H 5.441941 4.194632 3.797269 4.210499 4.495547 19 H 4.733107 3.269336 2.730703 4.176321 4.933622 20 H 6.297410 3.794723 4.193087 2.593173 3.829902 21 H 5.692817 2.713853 3.252564 2.493978 4.309260 22 H 4.533535 1.093084 2.234031 2.494850 4.056436 23 H 2.932316 2.233468 1.093249 4.402423 4.814628 16 17 18 19 20 16 H 0.000000 17 H 2.506955 0.000000 18 H 3.819511 2.599879 0.000000 19 H 4.311192 2.495531 1.801059 0.000000 20 H 4.514382 4.223814 2.258919 2.896441 0.000000 21 H 4.930063 4.171040 2.905465 2.290276 1.800197 22 H 4.816454 4.403125 4.423360 3.349784 3.664632 23 H 4.049197 2.486197 3.670549 2.240811 4.417907 21 22 23 21 H 0.000000 22 H 2.225352 0.000000 23 H 3.332127 2.696404 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305828 1.354914 0.299179 2 6 0 -0.846137 0.696797 1.435329 3 6 0 -0.844190 -0.701048 1.434515 4 6 0 -1.301243 -1.359300 0.296163 5 6 0 -2.404139 -0.761453 -0.512724 6 6 0 -2.400439 0.761032 -0.517622 7 6 0 1.465391 1.140695 -0.243717 8 6 0 1.468613 -1.137618 -0.243195 9 8 0 2.155981 0.002388 0.218163 10 8 0 1.944860 2.221437 0.059364 11 8 0 1.953592 -2.216930 0.056019 12 6 0 0.277040 0.702986 -1.026972 13 6 0 0.276499 -0.704304 -1.024614 14 1 0 -1.157383 2.442274 0.193270 15 1 0 -0.348942 1.252178 2.245198 16 1 0 -0.343954 -1.256400 2.242401 17 1 0 -1.152425 -2.446362 0.189309 18 1 0 -3.376227 -1.125960 -0.076428 19 1 0 -2.362984 -1.148790 -1.565264 20 1 0 -3.376776 1.132865 -0.097052 21 1 0 -2.345069 1.141406 -1.572253 22 1 0 -0.141465 1.346911 -1.804821 23 1 0 -0.143639 -1.349489 -1.800766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585346 0.8581500 0.6509711 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 468.6542472952 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008753 0.000035 -0.002228 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514876969953E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242169 0.000790998 -0.001211552 2 6 -0.000254439 -0.000571286 0.001359041 3 6 0.000519661 -0.000333049 0.000474355 4 6 -0.000636665 0.001776676 -0.000806699 5 6 -0.000485784 -0.001237038 0.000639138 6 6 -0.000743406 0.000337959 -0.000060223 7 6 0.000252361 -0.000100118 0.000240156 8 6 -0.000261141 -0.000143240 0.000132911 9 8 -0.000224631 0.000427610 -0.000280575 10 8 0.000034725 -0.000006701 -0.000109078 11 8 -0.000155949 -0.000074338 0.000074357 12 6 0.000796979 0.000202378 -0.000547575 13 6 -0.000476876 -0.000907785 -0.000406815 14 1 0.000143731 -0.000128089 0.000113747 15 1 -0.000002291 -0.000036609 -0.000004512 16 1 0.000055025 0.000013086 0.000085899 17 1 0.000103029 0.000047806 -0.000035869 18 1 -0.000002313 -0.000019494 -0.000041915 19 1 0.000087680 -0.000039437 -0.000026831 20 1 -0.000006400 -0.000008080 0.000048119 21 1 -0.000045717 -0.000044455 -0.000020779 22 1 -0.000009513 0.000156780 0.000265757 23 1 0.000069765 -0.000103575 0.000118943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776676 RMS 0.000489750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352146 RMS 0.000221942 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 8 9 10 11 15 17 18 21 23 24 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 --- -0.07526 0.00106 0.00388 0.00735 0.00911 Eigenvalues --- 0.00984 0.01131 0.01442 0.01707 0.01980 Eigenvalues --- 0.02149 0.02622 0.02849 0.03110 0.03338 Eigenvalues --- 0.03416 0.03489 0.03591 0.03701 0.03751 Eigenvalues --- 0.03959 0.04057 0.04112 0.04336 0.05099 Eigenvalues --- 0.05755 0.06570 0.06652 0.06984 0.07099 Eigenvalues --- 0.08077 0.09977 0.10061 0.10068 0.10298 Eigenvalues --- 0.11312 0.13438 0.15321 0.15627 0.20894 Eigenvalues --- 0.26256 0.27001 0.28286 0.30665 0.31189 Eigenvalues --- 0.32484 0.33123 0.33196 0.33611 0.33890 Eigenvalues --- 0.34177 0.35024 0.35443 0.35798 0.36112 Eigenvalues --- 0.38003 0.40077 0.45654 0.52231 0.53333 Eigenvalues --- 0.71052 1.20866 1.21857 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 -0.56567 -0.56258 0.16418 0.14041 0.13360 D85 D32 D1 R5 D80 1 -0.12223 -0.11941 0.11749 -0.11608 0.11502 RFO step: Lambda0=8.409539290D-08 Lambda=-5.65088482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00781258 RMS(Int)= 0.00004901 Iteration 2 RMS(Cart)= 0.00005624 RMS(Int)= 0.00001464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 0.00135 0.00000 0.00593 0.00593 2.63481 R2 2.81438 0.00084 0.00000 0.00466 0.00466 2.81904 R3 4.09210 0.00020 0.00000 -0.00813 -0.00813 4.08397 R4 2.08351 0.00005 0.00000 -0.00062 -0.00062 2.08288 R5 2.64155 -0.00005 0.00000 -0.00112 -0.00112 2.64043 R6 2.08002 0.00000 0.00000 -0.00022 -0.00022 2.07979 R7 2.63075 0.00091 0.00000 0.00229 0.00230 2.63305 R8 2.07984 0.00006 0.00000 0.00008 0.00008 2.07992 R9 2.82076 -0.00112 0.00000 -0.00665 -0.00665 2.81411 R10 4.08056 0.00053 0.00000 0.01145 0.01145 4.09201 R11 2.08322 -0.00012 0.00000 -0.00015 -0.00015 2.08307 R12 2.87710 0.00036 0.00000 0.00159 0.00158 2.87868 R13 2.12808 -0.00003 0.00000 0.00001 0.00001 2.12810 R14 2.12084 -0.00001 0.00000 0.00042 0.00042 2.12126 R15 2.12825 0.00001 0.00000 -0.00025 -0.00025 2.12800 R16 2.12121 0.00001 0.00000 -0.00032 -0.00032 2.12089 R17 2.66310 0.00003 0.00000 -0.00070 -0.00070 2.66240 R18 2.30651 0.00003 0.00000 0.00003 0.00003 2.30654 R19 2.81389 -0.00001 0.00000 0.00061 0.00061 2.81450 R20 2.66239 0.00007 0.00000 0.00024 0.00024 2.66263 R21 2.30643 0.00017 0.00000 0.00010 0.00010 2.30653 R22 2.81532 -0.00016 0.00000 -0.00170 -0.00170 2.81362 R23 2.65940 0.00093 0.00000 0.00331 0.00331 2.66270 R24 2.06563 -0.00012 0.00000 -0.00054 -0.00054 2.06509 R25 2.06594 -0.00013 0.00000 -0.00088 -0.00088 2.06506 A1 2.09687 -0.00035 0.00000 -0.00687 -0.00690 2.08997 A2 1.68725 0.00014 0.00000 0.00324 0.00326 1.69052 A3 2.09500 -0.00001 0.00000 -0.00103 -0.00103 2.09397 A4 1.65220 -0.00018 0.00000 0.00366 0.00365 1.65586 A5 2.02589 0.00037 0.00000 0.00545 0.00546 2.03135 A6 1.71092 -0.00001 0.00000 -0.00058 -0.00059 1.71033 A7 2.06356 -0.00015 0.00000 -0.00042 -0.00044 2.06311 A8 2.10770 0.00008 0.00000 -0.00094 -0.00093 2.10677 A9 2.09945 0.00006 0.00000 0.00104 0.00105 2.10049 A10 2.06332 0.00005 0.00000 0.00007 0.00006 2.06338 A11 2.09994 -0.00011 0.00000 -0.00002 -0.00001 2.09993 A12 2.10698 0.00007 0.00000 0.00031 0.00031 2.10729 A13 2.09014 0.00025 0.00000 0.00525 0.00523 2.09537 A14 1.68791 0.00007 0.00000 0.00115 0.00117 1.68907 A15 2.09578 -0.00011 0.00000 -0.00301 -0.00301 2.09277 A16 1.65782 0.00002 0.00000 -0.00485 -0.00486 1.65296 A17 2.02881 -0.00015 0.00000 -0.00007 -0.00006 2.02875 A18 1.71246 -0.00008 0.00000 -0.00184 -0.00183 1.71063 A19 1.98282 0.00020 0.00000 -0.00099 -0.00108 1.98174 A20 1.87361 -0.00008 0.00000 0.00277 0.00279 1.87640 A21 1.92079 -0.00004 0.00000 0.00075 0.00078 1.92157 A22 1.90395 -0.00006 0.00000 -0.00027 -0.00024 1.90371 A23 1.91986 -0.00008 0.00000 -0.00146 -0.00144 1.91842 A24 1.85802 0.00005 0.00000 -0.00069 -0.00070 1.85731 A25 1.98099 0.00001 0.00000 0.00159 0.00150 1.98249 A26 1.87622 0.00003 0.00000 -0.00178 -0.00175 1.87448 A27 1.92187 -0.00002 0.00000 -0.00076 -0.00074 1.92113 A28 1.90376 -0.00002 0.00000 -0.00002 0.00001 1.90377 A29 1.91985 -0.00003 0.00000 -0.00106 -0.00103 1.91882 A30 1.85640 0.00003 0.00000 0.00207 0.00206 1.85846 A31 2.02787 0.00018 0.00000 0.00100 0.00100 2.02887 A32 1.90291 -0.00025 0.00000 -0.00054 -0.00055 1.90236 A33 2.35237 0.00007 0.00000 -0.00044 -0.00044 2.35193 A34 2.02796 0.00024 0.00000 0.00057 0.00058 2.02854 A35 1.90372 -0.00030 0.00000 -0.00173 -0.00174 1.90198 A36 2.35146 0.00006 0.00000 0.00116 0.00116 2.35262 A37 1.88302 0.00053 0.00000 0.00226 0.00226 1.88528 A38 1.74439 0.00004 0.00000 -0.00230 -0.00229 1.74210 A39 1.87523 0.00005 0.00000 0.00522 0.00521 1.88044 A40 1.54938 -0.00008 0.00000 -0.00341 -0.00341 1.54597 A41 1.86855 -0.00008 0.00000 -0.00156 -0.00156 1.86699 A42 2.10215 0.00008 0.00000 0.00263 0.00262 2.10477 A43 2.20202 0.00001 0.00000 -0.00061 -0.00061 2.20141 A44 1.74733 0.00003 0.00000 0.00102 0.00103 1.74836 A45 1.88035 -0.00014 0.00000 -0.00584 -0.00585 1.87451 A46 1.54523 0.00001 0.00000 0.00124 0.00125 1.54649 A47 1.86651 0.00009 0.00000 0.00163 0.00163 1.86814 A48 2.10394 -0.00010 0.00000 -0.00279 -0.00279 2.10114 A49 2.20076 0.00005 0.00000 0.00275 0.00275 2.20350 D1 0.58406 -0.00013 0.00000 0.00573 0.00570 0.58976 D2 -2.72616 -0.00016 0.00000 0.00364 0.00362 -2.72254 D3 -1.15006 0.00007 0.00000 0.00093 0.00094 -1.14912 D4 1.82290 0.00004 0.00000 -0.00115 -0.00114 1.82176 D5 -2.95301 0.00000 0.00000 -0.00013 -0.00012 -2.95313 D6 0.01995 -0.00004 0.00000 -0.00221 -0.00220 0.01775 D7 -0.55229 0.00002 0.00000 -0.01939 -0.01938 -0.57167 D8 1.55464 0.00002 0.00000 -0.01965 -0.01965 1.53499 D9 -2.71317 0.00006 0.00000 -0.01858 -0.01856 -2.73174 D10 1.20171 0.00001 0.00000 -0.01468 -0.01470 1.18701 D11 -2.97454 0.00001 0.00000 -0.01495 -0.01497 -2.98951 D12 -0.95917 0.00005 0.00000 -0.01388 -0.01388 -0.97305 D13 2.96972 -0.00003 0.00000 -0.01247 -0.01247 2.95726 D14 -1.20653 -0.00003 0.00000 -0.01273 -0.01273 -1.21926 D15 0.80884 0.00001 0.00000 -0.01166 -0.01165 0.79719 D16 -0.94338 -0.00001 0.00000 -0.00358 -0.00358 -0.94696 D17 1.00353 -0.00007 0.00000 -0.00460 -0.00460 0.99893 D18 -3.05028 -0.00008 0.00000 -0.00542 -0.00543 -3.05571 D19 -3.05727 0.00036 0.00000 0.00221 0.00223 -3.05504 D20 -1.11036 0.00030 0.00000 0.00119 0.00121 -1.10915 D21 1.11901 0.00029 0.00000 0.00037 0.00037 1.11939 D22 1.18063 0.00001 0.00000 -0.00401 -0.00400 1.17664 D23 3.12754 -0.00004 0.00000 -0.00502 -0.00502 3.12252 D24 -0.92627 -0.00006 0.00000 -0.00585 -0.00585 -0.93212 D25 0.00105 -0.00012 0.00000 -0.00005 -0.00005 0.00100 D26 2.97171 -0.00004 0.00000 0.00237 0.00237 2.97408 D27 -2.97274 -0.00009 0.00000 0.00222 0.00222 -2.97052 D28 -0.00208 -0.00001 0.00000 0.00464 0.00464 0.00256 D29 -0.58934 -0.00004 0.00000 0.00284 0.00285 -0.58649 D30 1.15033 0.00009 0.00000 -0.00102 -0.00102 1.14931 D31 2.95570 0.00001 0.00000 -0.00326 -0.00324 2.95246 D32 2.72390 -0.00010 0.00000 0.00044 0.00045 2.72435 D33 -1.81962 0.00002 0.00000 -0.00341 -0.00342 -1.82304 D34 -0.01425 -0.00005 0.00000 -0.00565 -0.00564 -0.01989 D35 0.56993 0.00003 0.00000 -0.01645 -0.01644 0.55349 D36 -1.53657 0.00003 0.00000 -0.01741 -0.01741 -1.55397 D37 2.73134 0.00004 0.00000 -0.01852 -0.01853 2.71281 D38 -1.18692 -0.00012 0.00000 -0.01592 -0.01590 -1.20282 D39 2.98977 -0.00011 0.00000 -0.01688 -0.01687 2.97290 D40 0.97449 -0.00010 0.00000 -0.01799 -0.01799 0.95651 D41 -2.96011 -0.00001 0.00000 -0.01130 -0.01129 -2.97140 D42 1.21657 0.00000 0.00000 -0.01227 -0.01225 1.20432 D43 -0.79870 0.00000 0.00000 -0.01337 -0.01337 -0.81208 D44 0.94259 -0.00005 0.00000 -0.00287 -0.00287 0.93973 D45 -1.00490 -0.00012 0.00000 -0.00322 -0.00322 -1.00812 D46 3.05075 -0.00015 0.00000 -0.00540 -0.00539 3.04536 D47 3.05078 0.00023 0.00000 0.00177 0.00175 3.05253 D48 1.10329 0.00016 0.00000 0.00142 0.00140 1.10468 D49 -1.12425 0.00013 0.00000 -0.00075 -0.00077 -1.12502 D50 -1.18273 0.00007 0.00000 0.00039 0.00039 -1.18234 D51 -3.13023 0.00000 0.00000 0.00003 0.00003 -3.13019 D52 0.92543 -0.00004 0.00000 -0.00214 -0.00214 0.92329 D53 -0.01178 0.00007 0.00000 0.02422 0.02423 0.01246 D54 -2.10311 0.00004 0.00000 0.02546 0.02547 -2.07764 D55 2.15020 0.00004 0.00000 0.02358 0.02357 2.17378 D56 2.07757 0.00006 0.00000 0.02691 0.02691 2.10447 D57 -0.01377 0.00003 0.00000 0.02815 0.02815 0.01438 D58 -2.04364 0.00003 0.00000 0.02626 0.02625 -2.01739 D59 -2.17369 0.00004 0.00000 0.02509 0.02511 -2.14859 D60 2.01815 0.00001 0.00000 0.02633 0.02635 2.04450 D61 -0.01171 0.00000 0.00000 0.02445 0.02445 0.01274 D62 -3.12722 0.00001 0.00000 -0.00395 -0.00395 -3.13118 D63 0.00782 -0.00001 0.00000 -0.00262 -0.00262 0.00520 D64 1.94960 0.00000 0.00000 0.00365 0.00365 1.95325 D65 -0.00252 -0.00004 0.00000 -0.00064 -0.00063 -0.00315 D66 -2.68486 -0.00006 0.00000 -0.00118 -0.00118 -2.68605 D67 -1.20026 -0.00002 0.00000 0.00534 0.00534 -1.19493 D68 3.13080 -0.00006 0.00000 0.00105 0.00105 3.13186 D69 0.44846 -0.00008 0.00000 0.00050 0.00050 0.44896 D70 3.12267 0.00005 0.00000 0.00477 0.00477 3.12744 D71 -0.01002 0.00005 0.00000 0.00478 0.00478 -0.00524 D72 -1.94979 0.00003 0.00000 0.00025 0.00026 -1.94953 D73 0.00847 -0.00008 0.00000 -0.00520 -0.00520 0.00327 D74 2.68741 0.00003 0.00000 -0.00121 -0.00122 2.68619 D75 1.20305 0.00003 0.00000 0.00027 0.00028 1.20333 D76 -3.12188 -0.00008 0.00000 -0.00518 -0.00518 -3.12706 D77 -0.44294 0.00003 0.00000 -0.00119 -0.00119 -0.44414 D78 0.00106 0.00006 0.00000 0.00396 0.00396 0.00502 D79 -1.86415 0.00005 0.00000 0.00453 0.00453 -1.85962 D80 1.77318 -0.00002 0.00000 0.00218 0.00217 1.77536 D81 1.86170 0.00009 0.00000 0.00287 0.00287 1.86457 D82 -0.00351 0.00007 0.00000 0.00344 0.00345 -0.00007 D83 -2.64936 0.00001 0.00000 0.00109 0.00109 -2.64827 D84 -1.77301 0.00013 0.00000 0.00453 0.00453 -1.76847 D85 2.64496 0.00011 0.00000 0.00511 0.00511 2.65007 D86 -0.00088 0.00005 0.00000 0.00276 0.00275 0.00187 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.041054 0.001800 NO RMS Displacement 0.007815 0.001200 NO Predicted change in Energy=-2.854677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984970 1.299174 0.181595 2 6 0 0.881999 0.615474 1.392366 3 6 0 -0.334762 0.003179 1.703674 4 6 0 -1.378737 0.107985 0.786856 5 6 0 -1.528143 1.340376 -0.035633 6 6 0 -0.203164 2.014658 -0.367773 7 6 0 1.855994 -1.286014 -0.556131 8 6 0 -0.124117 -2.295171 -0.047093 9 8 0 1.275232 -2.401855 0.078352 10 8 0 3.075391 -1.233492 -0.546172 11 8 0 -0.780113 -3.200985 0.441729 12 6 0 0.773682 -0.423387 -1.106305 13 6 0 -0.449746 -1.047452 -0.791400 14 1 0 1.970342 1.638762 -0.177014 15 1 0 1.774511 0.423371 2.007016 16 1 0 -0.410749 -0.674363 2.567726 17 1 0 -2.285284 -0.506174 0.913661 18 1 0 -2.171577 2.059361 0.545094 19 1 0 -2.086416 1.107673 -0.981275 20 1 0 -0.200351 3.054069 0.065460 21 1 0 -0.101796 2.132688 -1.479261 22 1 0 0.963003 0.228001 -1.963080 23 1 0 -1.379964 -0.969527 -1.359548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394279 0.000000 3 C 2.395416 1.397257 0.000000 4 C 2.715213 2.394810 1.393349 0.000000 5 C 2.522820 2.893691 2.497487 1.489160 0.000000 6 C 1.491772 2.496674 2.890373 2.520028 1.523333 7 C 2.825972 2.891533 3.401198 3.769659 4.315232 8 C 3.768513 3.399436 2.896889 2.836318 3.897258 9 O 3.713828 3.314443 3.319328 3.720863 4.677199 10 O 3.363614 3.462307 4.268525 4.838985 5.298865 11 O 4.840931 4.269858 3.472392 3.380347 4.627244 12 C 2.161144 2.708195 3.050670 2.915359 3.091212 13 C 2.917496 3.050853 2.709694 2.165399 2.726875 14 H 1.102215 2.166694 3.394941 3.806396 3.514032 15 H 2.173147 1.100580 2.172006 3.395766 3.990092 16 H 3.396542 2.171715 1.100646 2.172685 3.476380 17 H 3.806542 3.393956 2.165202 1.102315 2.210015 18 H 3.267079 3.482385 2.990666 2.120121 1.126140 19 H 3.289734 3.832482 3.390745 2.150924 1.122523 20 H 2.120880 2.979750 3.465508 3.253985 2.170253 21 H 2.152730 3.393528 3.836686 3.296254 2.178597 22 H 2.397400 3.378715 3.896130 3.613904 3.340395 23 H 3.621469 3.898940 3.379635 2.401683 2.666525 6 7 8 9 10 6 C 0.000000 7 C 3.894874 0.000000 8 C 4.322466 2.279991 0.000000 9 O 4.678703 1.408884 1.409006 0.000000 10 O 4.618574 1.220568 3.407799 2.235100 0.000000 11 O 5.309529 3.407624 1.220564 2.234971 4.439807 12 C 2.728318 1.489368 2.330568 2.359936 2.503574 13 C 3.101094 2.329957 1.488902 2.359327 3.538550 14 H 2.214004 2.951460 4.458640 4.107915 3.099557 15 H 3.476063 3.081940 3.900592 3.457010 3.310022 16 H 3.986361 3.907777 3.089734 3.467526 4.707670 17 H 3.511679 4.463029 2.965502 4.119299 5.603297 18 H 2.170248 5.350286 4.848167 5.656924 6.290025 19 H 2.178450 4.631748 4.037656 4.973960 5.684595 20 H 1.126088 4.842649 5.350968 5.651957 5.430263 21 H 1.122325 4.046312 4.653767 4.988431 4.721900 22 H 2.664037 2.251484 3.349513 3.343812 2.933560 23 H 3.357653 3.349190 2.248782 3.342033 4.536678 11 12 13 14 15 11 O 0.000000 12 C 3.539172 0.000000 13 C 2.503489 1.409041 0.000000 14 H 5.600982 2.558913 3.667429 0.000000 15 H 4.702359 3.378080 3.865459 2.507092 0.000000 16 H 3.322666 3.868380 3.380006 4.307405 2.508940 17 H 3.122542 3.666659 2.563088 4.888832 4.305975 18 H 5.442251 4.191146 3.795156 4.225380 4.515007 19 H 4.721855 3.246527 2.712805 4.169674 4.930001 20 H 6.293124 3.796640 4.197486 2.602652 3.819724 21 H 5.709500 2.727467 3.272234 2.496711 4.312357 22 H 4.536465 1.092801 2.235056 2.488978 4.056892 23 H 2.929817 2.236200 1.092781 4.407506 4.819194 16 17 18 19 20 16 H 0.000000 17 H 2.505614 0.000000 18 H 3.829464 2.594367 0.000000 19 H 4.310327 2.496965 1.800767 0.000000 20 H 4.495198 4.212093 2.259475 2.905401 0.000000 21 H 4.934885 4.178192 2.896098 2.288529 1.801338 22 H 4.819716 4.400685 4.412529 3.322157 3.668110 23 H 4.055857 2.490337 3.664488 2.226415 4.428483 21 22 23 21 H 0.000000 22 H 2.235109 0.000000 23 H 3.357348 2.699597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302113 1.356289 0.296176 2 6 0 -0.846189 0.696921 1.436957 3 6 0 -0.848239 -0.700334 1.437368 4 6 0 -1.304590 -1.358922 0.297444 5 6 0 -2.398241 -0.764364 -0.519884 6 6 0 -2.403416 0.758947 -0.513576 7 6 0 1.463257 1.142082 -0.245081 8 6 0 1.471126 -1.137894 -0.242231 9 8 0 2.156259 0.005121 0.215378 10 8 0 1.938965 2.224148 0.059254 11 8 0 1.956882 -2.215622 0.061611 12 6 0 0.275335 0.701686 -1.028095 13 6 0 0.280654 -0.707344 -1.025962 14 1 0 -1.150087 2.442829 0.190356 15 1 0 -0.348076 1.252522 2.245948 16 1 0 -0.353641 -1.256410 2.248277 17 1 0 -1.154353 -2.446000 0.193566 18 1 0 -3.375002 -1.137442 -0.101621 19 1 0 -2.340115 -1.142202 -1.575307 20 1 0 -3.376477 1.121912 -0.078277 21 1 0 -2.361329 1.146211 -1.566129 22 1 0 -0.147774 1.343279 -1.804980 23 1 0 -0.135485 -1.356286 -1.800477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569706 0.8581156 0.6509996 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 468.5868387719 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 0.000286 -0.000515 Ang= 0.07 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) = -0.514937554597E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236274 -0.000339555 0.000911303 2 6 0.000040907 0.000404414 -0.001127323 3 6 -0.000079165 0.000202533 -0.000433069 4 6 0.000314678 -0.000990351 0.000676732 5 6 0.000360797 0.000828004 -0.000445722 6 6 0.000700470 -0.000337265 0.000251063 7 6 -0.000276309 0.000098575 0.000031720 8 6 0.000281850 0.000085252 -0.000157496 9 8 0.000232229 -0.000164874 0.000268845 10 8 -0.000011134 -0.000126257 -0.000106859 11 8 0.000049165 0.000047556 -0.000004171 12 6 -0.000527941 -0.000398386 0.000314854 13 6 0.000343465 0.000470936 0.000056329 14 1 -0.000096627 0.000085946 -0.000025893 15 1 -0.000013771 0.000033618 0.000021532 16 1 -0.000029361 0.000003051 -0.000043390 17 1 -0.000067968 -0.000076886 0.000002936 18 1 0.000030441 0.000024998 0.000013724 19 1 -0.000036041 0.000027290 0.000008695 20 1 -0.000009468 -0.000010283 -0.000043467 21 1 0.000002266 -0.000008715 0.000014800 22 1 0.000034912 -0.000050918 -0.000110159 23 1 -0.000007122 0.000191318 -0.000074985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236274 RMS 0.000355603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130445 RMS 0.000173780 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 10 11 12 15 17 18 21 23 24 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07227 -0.00138 0.00376 0.00798 0.00840 Eigenvalues --- 0.00988 0.01107 0.01388 0.01656 0.01954 Eigenvalues --- 0.02123 0.02613 0.02836 0.03153 0.03370 Eigenvalues --- 0.03414 0.03517 0.03597 0.03724 0.03742 Eigenvalues --- 0.03983 0.04064 0.04108 0.04359 0.05093 Eigenvalues --- 0.05809 0.06578 0.06656 0.07025 0.07120 Eigenvalues --- 0.08093 0.09976 0.10073 0.10126 0.10393 Eigenvalues --- 0.11361 0.13449 0.15338 0.15641 0.20872 Eigenvalues --- 0.26317 0.27227 0.28369 0.30677 0.31199 Eigenvalues --- 0.32531 0.33123 0.33199 0.33647 0.33925 Eigenvalues --- 0.34178 0.35125 0.35472 0.35803 0.36224 Eigenvalues --- 0.38060 0.40189 0.45703 0.52409 0.53438 Eigenvalues --- 0.71166 1.20867 1.21865 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.56784 0.56259 -0.15792 -0.14198 -0.13471 D77 D85 D74 D1 R5 1 0.12561 0.12207 0.11982 -0.11758 0.11706 RFO step: Lambda0=1.559517237D-07 Lambda=-1.38284468D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06311777 RMS(Int)= 0.00246771 Iteration 2 RMS(Cart)= 0.00310335 RMS(Int)= 0.00057685 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00057684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00113 0.00000 -0.02112 -0.02102 2.61378 R2 2.81904 -0.00086 0.00000 -0.02111 -0.02110 2.79794 R3 4.08397 0.00002 0.00000 -0.01027 -0.01045 4.07352 R4 2.08288 -0.00005 0.00000 0.00132 0.00132 2.08421 R5 2.64043 -0.00017 0.00000 0.00374 0.00394 2.64438 R6 2.07979 -0.00001 0.00000 0.00072 0.00072 2.08052 R7 2.63305 -0.00062 0.00000 -0.01146 -0.01136 2.62169 R8 2.07992 -0.00003 0.00000 0.00018 0.00018 2.08010 R9 2.81411 0.00070 0.00000 0.02108 0.02110 2.83521 R10 4.09201 -0.00027 0.00000 0.00977 0.00979 4.10180 R11 2.08307 0.00010 0.00000 0.00018 0.00018 2.08326 R12 2.87868 -0.00034 0.00000 -0.00399 -0.00392 2.87477 R13 2.12810 0.00001 0.00000 -0.00194 -0.00194 2.12615 R14 2.12126 0.00000 0.00000 0.00055 0.00055 2.12181 R15 2.12800 -0.00003 0.00000 0.00258 0.00258 2.13058 R16 2.12089 -0.00002 0.00000 -0.00186 -0.00186 2.11902 R17 2.66240 -0.00012 0.00000 0.00078 0.00105 2.66346 R18 2.30654 -0.00002 0.00000 0.00000 0.00000 2.30654 R19 2.81450 0.00001 0.00000 0.00028 0.00019 2.81468 R20 2.66263 -0.00004 0.00000 0.00202 0.00229 2.66492 R21 2.30653 -0.00006 0.00000 -0.00055 -0.00055 2.30598 R22 2.81362 0.00013 0.00000 0.00385 0.00375 2.81737 R23 2.66270 -0.00075 0.00000 -0.01304 -0.01363 2.64907 R24 2.06509 0.00006 0.00000 0.00261 0.00261 2.06770 R25 2.06506 0.00006 0.00000 0.00176 0.00176 2.06682 A1 2.08997 0.00026 0.00000 -0.00480 -0.00602 2.08395 A2 1.69052 -0.00014 0.00000 0.00325 0.00356 1.69408 A3 2.09397 -0.00003 0.00000 0.00818 0.00829 2.10227 A4 1.65586 0.00020 0.00000 0.03226 0.03177 1.68763 A5 2.03135 -0.00025 0.00000 -0.00915 -0.00814 2.02320 A6 1.71033 0.00000 0.00000 -0.02071 -0.02047 1.68987 A7 2.06311 0.00016 0.00000 -0.00362 -0.00436 2.05876 A8 2.10677 -0.00007 0.00000 0.00789 0.00824 2.11501 A9 2.10049 -0.00009 0.00000 -0.00293 -0.00256 2.09793 A10 2.06338 -0.00007 0.00000 0.00234 0.00163 2.06501 A11 2.09993 0.00008 0.00000 -0.00149 -0.00112 2.09881 A12 2.10729 -0.00002 0.00000 -0.00120 -0.00086 2.10643 A13 2.09537 -0.00020 0.00000 0.00651 0.00535 2.10072 A14 1.68907 -0.00009 0.00000 -0.00881 -0.00838 1.68070 A15 2.09277 0.00010 0.00000 0.00983 0.00987 2.10264 A16 1.65296 0.00003 0.00000 -0.02044 -0.02116 1.63180 A17 2.02875 0.00011 0.00000 -0.00460 -0.00396 2.02479 A18 1.71063 0.00003 0.00000 -0.00147 -0.00136 1.70927 A19 1.98174 -0.00017 0.00000 0.00159 -0.00181 1.97993 A20 1.87640 0.00008 0.00000 0.00684 0.00802 1.88442 A21 1.92157 0.00004 0.00000 -0.00997 -0.00907 1.91250 A22 1.90371 0.00002 0.00000 -0.00031 0.00060 1.90431 A23 1.91842 0.00006 0.00000 0.00333 0.00440 1.92282 A24 1.85731 -0.00003 0.00000 -0.00153 -0.00203 1.85529 A25 1.98249 0.00002 0.00000 -0.00664 -0.01016 1.97233 A26 1.87448 -0.00002 0.00000 -0.01136 -0.01067 1.86380 A27 1.92113 0.00001 0.00000 0.01336 0.01466 1.93579 A28 1.90377 0.00000 0.00000 -0.00660 -0.00574 1.89803 A29 1.91882 -0.00001 0.00000 0.00835 0.00935 1.92817 A30 1.85846 0.00000 0.00000 0.00275 0.00231 1.86077 A31 2.02887 -0.00016 0.00000 -0.00086 -0.00083 2.02804 A32 1.90236 0.00020 0.00000 0.00055 0.00022 1.90258 A33 2.35193 -0.00004 0.00000 0.00045 0.00048 2.35241 A34 2.02854 -0.00013 0.00000 -0.00003 0.00002 2.02856 A35 1.90198 0.00021 0.00000 0.00326 0.00292 1.90490 A36 2.35262 -0.00008 0.00000 -0.00343 -0.00338 2.34924 A37 1.88528 -0.00040 0.00000 -0.00570 -0.00555 1.87973 A38 1.74210 0.00004 0.00000 -0.02331 -0.02280 1.71929 A39 1.88044 -0.00008 0.00000 0.00927 0.00847 1.88891 A40 1.54597 0.00005 0.00000 0.01797 0.01837 1.56434 A41 1.86699 0.00006 0.00000 0.00472 0.00495 1.87194 A42 2.10477 -0.00006 0.00000 0.00724 0.00741 2.11218 A43 2.20141 -0.00001 0.00000 -0.01527 -0.01561 2.18580 A44 1.74836 -0.00004 0.00000 0.04838 0.04888 1.79724 A45 1.87451 0.00009 0.00000 -0.00985 -0.01082 1.86369 A46 1.54649 -0.00001 0.00000 -0.02370 -0.02341 1.52308 A47 1.86814 -0.00008 0.00000 -0.00280 -0.00257 1.86557 A48 2.10114 0.00012 0.00000 -0.00323 -0.00294 2.09821 A49 2.20350 -0.00006 0.00000 0.00149 0.00095 2.20445 D1 0.58976 0.00010 0.00000 0.02311 0.02262 0.61238 D2 -2.72254 0.00014 0.00000 0.03167 0.03131 -2.69123 D3 -1.14912 -0.00010 0.00000 -0.01561 -0.01540 -1.16452 D4 1.82176 -0.00006 0.00000 -0.00705 -0.00670 1.81506 D5 -2.95313 0.00000 0.00000 0.00475 0.00450 -2.94863 D6 0.01775 0.00004 0.00000 0.01330 0.01320 0.03095 D7 -0.57167 -0.00001 0.00000 -0.12042 -0.12034 -0.69201 D8 1.53499 -0.00002 0.00000 -0.14074 -0.14085 1.39414 D9 -2.73174 -0.00002 0.00000 -0.13681 -0.13648 -2.86821 D10 1.18701 -0.00001 0.00000 -0.09827 -0.09844 1.08858 D11 -2.98951 -0.00001 0.00000 -0.11860 -0.11895 -3.10846 D12 -0.97305 -0.00002 0.00000 -0.11466 -0.11457 -1.08762 D13 2.95726 0.00004 0.00000 -0.10654 -0.10669 2.85056 D14 -1.21926 0.00004 0.00000 -0.12687 -0.12721 -1.34647 D15 0.79719 0.00003 0.00000 -0.12293 -0.12283 0.67436 D16 -0.94696 0.00004 0.00000 -0.04390 -0.04395 -0.99091 D17 0.99893 0.00010 0.00000 -0.04543 -0.04539 0.95354 D18 -3.05571 0.00009 0.00000 -0.05288 -0.05296 -3.10867 D19 -3.05504 -0.00023 0.00000 -0.04570 -0.04490 -3.09994 D20 -1.10915 -0.00017 0.00000 -0.04724 -0.04634 -1.15549 D21 1.11939 -0.00018 0.00000 -0.05469 -0.05391 1.06548 D22 1.17664 -0.00002 0.00000 -0.03937 -0.03916 1.13748 D23 3.12252 0.00004 0.00000 -0.04091 -0.04060 3.08193 D24 -0.93212 0.00003 0.00000 -0.04836 -0.04817 -0.98029 D25 0.00100 0.00006 0.00000 0.03431 0.03433 0.03533 D26 2.97408 0.00005 0.00000 0.03184 0.03194 3.00602 D27 -2.97052 0.00002 0.00000 0.02468 0.02462 -2.94590 D28 0.00256 0.00001 0.00000 0.02222 0.02223 0.02480 D29 -0.58649 0.00007 0.00000 0.01665 0.01726 -0.56923 D30 1.14931 0.00000 0.00000 -0.01131 -0.01158 1.13772 D31 2.95246 0.00000 0.00000 -0.01597 -0.01592 2.93654 D32 2.72435 0.00008 0.00000 0.01915 0.01968 2.74404 D33 -1.82304 0.00001 0.00000 -0.00881 -0.00916 -1.83220 D34 -0.01989 0.00001 0.00000 -0.01347 -0.01350 -0.03338 D35 0.55349 -0.00005 0.00000 -0.11490 -0.11499 0.43850 D36 -1.55397 -0.00004 0.00000 -0.12026 -0.12020 -1.67418 D37 2.71281 -0.00007 0.00000 -0.11702 -0.11745 2.59536 D38 -1.20282 0.00008 0.00000 -0.09348 -0.09334 -1.29616 D39 2.97290 0.00009 0.00000 -0.09884 -0.09856 2.87435 D40 0.95651 0.00006 0.00000 -0.09560 -0.09581 0.86070 D41 -2.97140 0.00001 0.00000 -0.08036 -0.08028 -3.05169 D42 1.20432 0.00003 0.00000 -0.08572 -0.08550 1.11882 D43 -0.81208 0.00000 0.00000 -0.08248 -0.08275 -0.89482 D44 0.93973 0.00003 0.00000 -0.03562 -0.03554 0.90418 D45 -1.00812 0.00011 0.00000 -0.04918 -0.04924 -1.05736 D46 3.04536 0.00015 0.00000 -0.03974 -0.03976 3.00560 D47 3.05253 -0.00018 0.00000 -0.03431 -0.03512 3.01742 D48 1.10468 -0.00011 0.00000 -0.04786 -0.04881 1.05587 D49 -1.12502 -0.00006 0.00000 -0.03842 -0.03933 -1.16435 D50 -1.18234 -0.00006 0.00000 -0.04336 -0.04347 -1.22582 D51 -3.13019 0.00002 0.00000 -0.05692 -0.05717 3.09583 D52 0.92329 0.00006 0.00000 -0.04748 -0.04769 0.87560 D53 0.01246 -0.00005 0.00000 0.15270 0.15230 0.16476 D54 -2.07764 -0.00004 0.00000 0.17605 0.17607 -1.90157 D55 2.17378 -0.00003 0.00000 0.17181 0.17132 2.34510 D56 2.10447 -0.00004 0.00000 0.16220 0.16174 2.26621 D57 0.01438 -0.00003 0.00000 0.18554 0.18551 0.19989 D58 -2.01739 -0.00001 0.00000 0.18131 0.18076 -1.83663 D59 -2.14859 -0.00002 0.00000 0.16206 0.16214 -1.98645 D60 2.04450 -0.00001 0.00000 0.18541 0.18591 2.23041 D61 0.01274 0.00000 0.00000 0.18117 0.18116 0.19389 D62 -3.13118 0.00007 0.00000 -0.02830 -0.02842 3.12358 D63 0.00520 0.00005 0.00000 -0.00690 -0.00699 -0.00179 D64 1.95325 -0.00008 0.00000 0.01295 0.01242 1.96567 D65 -0.00315 -0.00003 0.00000 0.01069 0.01080 0.00765 D66 -2.68605 -0.00001 0.00000 0.02164 0.02176 -2.66428 D67 -1.19493 -0.00011 0.00000 0.03997 0.03951 -1.15542 D68 3.13186 -0.00006 0.00000 0.03771 0.03789 -3.11344 D69 0.44896 -0.00004 0.00000 0.04866 0.04885 0.49781 D70 3.12744 -0.00004 0.00000 -0.01913 -0.01905 3.10839 D71 -0.00524 -0.00005 0.00000 0.00071 0.00082 -0.00442 D72 -1.94953 -0.00003 0.00000 -0.00178 -0.00138 -1.95091 D73 0.00327 0.00004 0.00000 0.00604 0.00598 0.00925 D74 2.68619 -0.00001 0.00000 -0.00219 -0.00233 2.68386 D75 1.20333 -0.00004 0.00000 0.02327 0.02362 1.22695 D76 -3.12706 0.00002 0.00000 0.03108 0.03098 -3.09608 D77 -0.44414 -0.00003 0.00000 0.02286 0.02267 -0.42147 D78 0.00502 -0.00008 0.00000 0.05984 0.05974 0.06475 D79 -1.85962 -0.00004 0.00000 0.01057 0.01024 -1.84938 D80 1.77536 -0.00005 0.00000 0.02114 0.02063 1.79599 D81 1.86457 -0.00004 0.00000 0.03937 0.03958 1.90415 D82 -0.00007 -0.00001 0.00000 -0.00989 -0.00991 -0.00998 D83 -2.64827 -0.00001 0.00000 0.00067 0.00047 -2.64780 D84 -1.76847 -0.00008 0.00000 0.03575 0.03622 -1.73226 D85 2.65007 -0.00004 0.00000 -0.01351 -0.01328 2.63680 D86 0.00187 -0.00005 0.00000 -0.00295 -0.00289 -0.00103 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.308516 0.001800 NO RMS Displacement 0.063136 0.001200 NO Predicted change in Energy=-4.178525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983833 1.274809 0.176636 2 6 0 0.881641 0.600980 1.380226 3 6 0 -0.352817 0.030363 1.709879 4 6 0 -1.391039 0.134394 0.795560 5 6 0 -1.504566 1.340928 -0.088957 6 6 0 -0.176760 2.044338 -0.326402 7 6 0 1.846459 -1.271217 -0.590748 8 6 0 -0.091714 -2.321532 -0.021373 9 8 0 1.313855 -2.402859 0.059052 10 8 0 3.063257 -1.175488 -0.595489 11 8 0 -0.714441 -3.250977 0.465878 12 6 0 0.726336 -0.436852 -1.108116 13 6 0 -0.468475 -1.077242 -0.751120 14 1 0 1.970045 1.581750 -0.210137 15 1 0 1.772765 0.383015 1.988917 16 1 0 -0.444794 -0.620633 2.592706 17 1 0 -2.311308 -0.458667 0.924773 18 1 0 -2.221049 2.060422 0.395666 19 1 0 -1.967590 1.046963 -1.068704 20 1 0 -0.182148 3.025646 0.228720 21 1 0 -0.052557 2.291395 -1.413111 22 1 0 0.860389 0.207807 -1.982003 23 1 0 -1.419116 -1.020994 -1.289009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383155 0.000000 3 C 2.384558 1.399344 0.000000 4 C 2.706221 2.392615 1.387337 0.000000 5 C 2.503406 2.898276 2.505976 1.500327 0.000000 6 C 1.480607 2.473069 2.869414 2.526095 1.521261 7 C 2.795577 2.884568 3.438577 3.791963 4.278371 8 C 3.758947 3.384225 2.932033 2.896067 3.926109 9 O 3.694318 3.309888 3.379881 3.781078 4.688427 10 O 3.305168 3.437839 4.293991 4.846809 5.239650 11 O 4.842575 4.268616 3.527818 3.468027 4.692305 12 C 2.155615 2.700566 3.053516 2.904063 3.029209 13 C 2.915832 3.030161 2.701237 2.170577 2.712837 14 H 1.102914 2.162357 3.389537 3.795148 3.485054 15 H 2.168427 1.100962 2.172631 3.390511 3.997006 16 H 3.386897 2.172988 1.100744 2.166836 3.487428 17 H 3.797711 3.394881 2.165924 1.102413 2.217436 18 H 3.307028 3.567354 3.055910 2.135044 1.125113 19 H 3.211493 3.783421 3.370682 2.154223 1.122814 20 H 2.104199 2.887320 3.345846 3.184660 2.165175 21 H 2.152869 3.396021 3.867233 3.364880 2.182912 22 H 2.411110 3.385205 3.890160 3.576195 3.234285 23 H 3.632216 3.879316 3.351965 2.383514 2.650679 6 7 8 9 10 6 C 0.000000 7 C 3.893096 0.000000 8 C 4.377339 2.276810 0.000000 9 O 4.706173 1.409440 1.410215 0.000000 10 O 4.575740 1.220567 3.405418 2.235010 0.000000 11 O 5.381186 3.405014 1.220274 2.235799 4.439049 12 C 2.753717 1.489466 2.324271 2.360645 2.503911 13 C 3.163817 2.328576 1.490885 2.364390 3.536525 14 H 2.199153 2.880896 4.418382 4.047241 2.990982 15 H 3.452730 3.065385 3.851250 3.419952 3.282294 16 H 3.961704 3.975861 3.138651 3.562102 4.772721 17 H 3.519485 4.499341 3.048288 4.203708 5.631251 18 H 2.168123 5.349528 4.889735 5.703484 6.275141 19 H 2.180102 4.488805 3.995319 4.892953 5.520203 20 H 1.127455 4.821805 5.353787 5.633425 5.372290 21 H 1.121339 4.120042 4.818461 5.105915 4.732450 22 H 2.681331 2.257307 3.338881 3.344714 2.947635 23 H 3.444752 3.348755 2.249511 3.346035 4.538338 11 12 13 14 15 11 O 0.000000 12 C 3.531656 0.000000 13 C 2.503339 1.401827 0.000000 14 H 5.569445 2.535337 3.648189 0.000000 15 H 4.659585 3.370283 3.829270 2.512315 0.000000 16 H 3.393348 3.886052 3.374940 4.305562 2.507875 17 H 3.249240 3.655188 2.566571 4.876609 4.303543 18 H 5.521390 4.145457 3.772474 4.261619 4.615484 19 H 4.732611 3.075792 2.619246 4.065478 4.876488 20 H 6.303616 3.821173 4.227973 2.628567 3.728737 21 H 5.889531 2.853599 3.458169 2.457979 4.306682 22 H 4.520552 1.094181 2.220879 2.501712 4.078153 23 H 2.923871 2.230899 1.093712 4.407341 4.785827 16 17 18 19 20 16 H 0.000000 17 H 2.508408 0.000000 18 H 3.894884 2.575638 0.000000 19 H 4.301826 2.521709 1.798811 0.000000 20 H 4.353477 4.142252 2.262001 2.964169 0.000000 21 H 4.967930 4.257993 2.833263 2.309671 1.803199 22 H 4.828848 4.353527 4.310539 3.088003 3.730200 23 H 4.022101 2.452152 3.602269 2.150767 4.495429 21 22 23 21 H 0.000000 22 H 2.344877 0.000000 23 H 3.585360 2.680734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303203 1.316566 0.309374 2 6 0 -0.848518 0.652558 1.434306 3 6 0 -0.876780 -0.746479 1.426570 4 6 0 -1.317570 -1.389446 0.278963 5 6 0 -2.373627 -0.762998 -0.583180 6 6 0 -2.435240 0.752018 -0.460025 7 6 0 1.430264 1.168014 -0.257495 8 6 0 1.520728 -1.106727 -0.222368 9 8 0 2.171629 0.065813 0.213731 10 8 0 1.850414 2.271639 0.051165 11 8 0 2.056865 -2.162557 0.072337 12 6 0 0.257757 0.669827 -1.029211 13 6 0 0.306551 -0.730879 -1.001632 14 1 0 -1.134402 2.400318 0.193583 15 1 0 -0.337363 1.191708 2.246805 16 1 0 -0.408571 -1.315154 2.244511 17 1 0 -1.176101 -2.475979 0.157529 18 1 0 -3.367761 -1.197496 -0.285208 19 1 0 -2.208981 -1.057999 -1.653964 20 1 0 -3.376890 1.032667 0.092864 21 1 0 -2.505645 1.225465 -1.474072 22 1 0 -0.188045 1.270378 -1.827854 23 1 0 -0.089696 -1.407787 -1.763860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628368 0.8529965 0.6480942 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 468.4870213639 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.003498 0.001256 -0.010474 Ang= -1.27 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) = -0.505236727108E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.009935109 0.004490973 -0.006095645 2 6 -0.000012343 -0.004687766 0.009441994 3 6 0.000767220 -0.001536545 0.003068004 4 6 -0.003491792 0.006101032 -0.005055376 5 6 -0.002066281 -0.004950667 0.002881725 6 6 -0.006394371 0.002968643 -0.001687164 7 6 0.000786167 0.000664691 0.002080890 8 6 -0.000500018 -0.000839545 -0.000458777 9 8 -0.001678346 0.001439596 -0.000675561 10 8 0.000025944 -0.000546241 -0.001184141 11 8 0.000086481 0.000310479 0.000826804 12 6 0.003108939 0.000988397 -0.004601688 13 6 -0.002922564 -0.004711145 -0.000325644 14 1 0.001075688 -0.000093818 0.000705524 15 1 0.000015165 -0.000311437 -0.000205400 16 1 0.000268663 -0.000247746 -0.000039353 17 1 0.000214028 0.000667565 0.000377139 18 1 0.000179471 -0.000373504 0.000626614 19 1 -0.000075064 0.000623251 -0.000003757 20 1 -0.000157138 0.000752469 -0.000877818 21 1 -0.000357809 -0.000904278 -0.000317686 22 1 0.001022993 0.000860882 0.001404501 23 1 0.000169854 -0.000665288 0.000114815 ------------------------------------------------------------------- Cartesian Forces: Max 0.009935109 RMS 0.002775035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009865517 RMS 0.001370957 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 12 13 14 25 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 --- -0.07216 0.00099 0.00314 0.00523 0.00805 Eigenvalues --- 0.00977 0.01113 0.01351 0.01644 0.01922 Eigenvalues --- 0.02116 0.02608 0.02826 0.03136 0.03357 Eigenvalues --- 0.03478 0.03518 0.03605 0.03726 0.03746 Eigenvalues --- 0.03977 0.04068 0.04139 0.04394 0.05100 Eigenvalues --- 0.05838 0.06579 0.06661 0.07026 0.07077 Eigenvalues --- 0.08056 0.09999 0.10066 0.10098 0.10474 Eigenvalues --- 0.11400 0.13483 0.15338 0.15643 0.20901 Eigenvalues --- 0.26329 0.27688 0.28510 0.30681 0.31207 Eigenvalues --- 0.32568 0.33123 0.33202 0.33706 0.33951 Eigenvalues --- 0.34180 0.35224 0.35525 0.35807 0.36659 Eigenvalues --- 0.38052 0.40412 0.46148 0.52562 0.53514 Eigenvalues --- 0.71406 1.20866 1.21867 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.57114 0.55970 -0.15476 -0.14292 -0.13072 D77 D85 D74 R5 D32 1 0.12478 0.12223 0.11772 0.11667 0.11656 RFO step: Lambda0=6.931860726D-06 Lambda=-1.51308691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03173317 RMS(Int)= 0.00066388 Iteration 2 RMS(Cart)= 0.00081915 RMS(Int)= 0.00015321 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00015321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 0.00987 0.00000 0.02183 0.02185 2.63564 R2 2.79794 0.00794 0.00000 0.02034 0.02037 2.81831 R3 4.07352 0.00147 0.00000 0.00584 0.00580 4.07932 R4 2.08421 0.00069 0.00000 -0.00134 -0.00134 2.08287 R5 2.64438 0.00128 0.00000 -0.00440 -0.00438 2.64000 R6 2.08052 -0.00004 0.00000 -0.00087 -0.00087 2.07964 R7 2.62169 0.00472 0.00000 0.01143 0.01142 2.63311 R8 2.08010 0.00009 0.00000 -0.00009 -0.00009 2.08002 R9 2.83521 -0.00395 0.00000 -0.01928 -0.01929 2.81592 R10 4.10180 0.00247 0.00000 -0.01047 -0.01045 4.09135 R11 2.08326 -0.00049 0.00000 -0.00012 -0.00012 2.08314 R12 2.87477 0.00223 0.00000 0.00283 0.00285 2.87762 R13 2.12615 -0.00008 0.00000 0.00146 0.00146 2.12761 R14 2.12181 -0.00013 0.00000 -0.00005 -0.00005 2.12176 R15 2.13058 0.00022 0.00000 -0.00181 -0.00181 2.12877 R16 2.11902 0.00007 0.00000 0.00084 0.00084 2.11986 R17 2.66346 0.00029 0.00000 -0.00126 -0.00119 2.66227 R18 2.30654 -0.00001 0.00000 0.00016 0.00016 2.30669 R19 2.81468 -0.00039 0.00000 -0.00078 -0.00081 2.81388 R20 2.66492 -0.00036 0.00000 -0.00258 -0.00252 2.66240 R21 2.30598 0.00005 0.00000 0.00045 0.00045 2.30643 R22 2.81737 -0.00082 0.00000 -0.00298 -0.00301 2.81435 R23 2.64907 0.00536 0.00000 0.01366 0.01353 2.66260 R24 2.06770 -0.00049 0.00000 -0.00260 -0.00260 2.06510 R25 2.06682 -0.00024 0.00000 -0.00133 -0.00133 2.06548 A1 2.08395 -0.00182 0.00000 -0.00188 -0.00225 2.08170 A2 1.69408 0.00048 0.00000 -0.00110 -0.00106 1.69302 A3 2.10227 0.00006 0.00000 -0.00596 -0.00594 2.09632 A4 1.68763 -0.00134 0.00000 -0.02093 -0.02102 1.66661 A5 2.02320 0.00200 0.00000 0.01064 0.01097 2.03417 A6 1.68987 0.00024 0.00000 0.01497 0.01506 1.70492 A7 2.05876 -0.00143 0.00000 0.00269 0.00252 2.06128 A8 2.11501 0.00063 0.00000 -0.00670 -0.00662 2.10839 A9 2.09793 0.00075 0.00000 0.00299 0.00306 2.10099 A10 2.06501 0.00089 0.00000 0.00037 0.00018 2.06519 A11 2.09881 -0.00068 0.00000 0.00070 0.00081 2.09962 A12 2.10643 -0.00019 0.00000 -0.00084 -0.00075 2.10568 A13 2.10072 0.00143 0.00000 0.00020 -0.00011 2.10061 A14 1.68070 0.00021 0.00000 0.00127 0.00140 1.68210 A15 2.10264 -0.00086 0.00000 -0.00932 -0.00933 2.09331 A16 1.63180 0.00009 0.00000 0.01673 0.01649 1.64830 A17 2.02479 -0.00067 0.00000 0.00172 0.00183 2.02662 A18 1.70927 0.00004 0.00000 0.00361 0.00359 1.71286 A19 1.97993 0.00162 0.00000 0.00353 0.00260 1.98253 A20 1.88442 -0.00082 0.00000 -0.00505 -0.00469 1.87974 A21 1.91250 -0.00021 0.00000 0.00612 0.00633 1.91883 A22 1.90431 -0.00031 0.00000 -0.00083 -0.00061 1.90370 A23 1.92282 -0.00065 0.00000 -0.00503 -0.00472 1.91810 A24 1.85529 0.00029 0.00000 0.00108 0.00094 1.85623 A25 1.97233 -0.00040 0.00000 0.00870 0.00778 1.98011 A26 1.86380 0.00044 0.00000 0.00648 0.00659 1.87039 A27 1.93579 0.00022 0.00000 -0.00974 -0.00936 1.92643 A28 1.89803 -0.00012 0.00000 0.00346 0.00366 1.90169 A29 1.92817 -0.00001 0.00000 -0.00761 -0.00736 1.92081 A30 1.86077 -0.00011 0.00000 -0.00100 -0.00110 1.85967 A31 2.02804 0.00058 0.00000 0.00038 0.00035 2.02839 A32 1.90258 -0.00089 0.00000 0.00012 0.00001 1.90259 A33 2.35241 0.00032 0.00000 -0.00017 -0.00020 2.35221 A34 2.02856 0.00024 0.00000 -0.00083 -0.00085 2.02770 A35 1.90490 -0.00089 0.00000 -0.00159 -0.00170 1.90320 A36 2.34924 0.00065 0.00000 0.00296 0.00294 2.35217 A37 1.87973 0.00231 0.00000 0.00464 0.00469 1.88442 A38 1.71929 -0.00012 0.00000 0.00586 0.00593 1.72523 A39 1.88891 0.00033 0.00000 -0.00143 -0.00151 1.88739 A40 1.56434 -0.00034 0.00000 -0.01155 -0.01149 1.55285 A41 1.87194 -0.00057 0.00000 -0.00401 -0.00397 1.86797 A42 2.11218 0.00018 0.00000 -0.00575 -0.00572 2.10646 A43 2.18580 0.00048 0.00000 0.01366 0.01358 2.19938 A44 1.79724 0.00009 0.00000 -0.02586 -0.02580 1.77143 A45 1.86369 -0.00027 0.00000 0.00367 0.00353 1.86722 A46 1.52308 -0.00007 0.00000 0.01553 0.01556 1.53864 A47 1.86557 0.00003 0.00000 0.00098 0.00100 1.86658 A48 2.09821 -0.00011 0.00000 0.00094 0.00108 2.09928 A49 2.20445 0.00021 0.00000 -0.00012 -0.00029 2.20416 D1 0.61238 -0.00108 0.00000 -0.01138 -0.01151 0.60087 D2 -2.69123 -0.00136 0.00000 -0.01823 -0.01827 -2.70950 D3 -1.16452 0.00064 0.00000 0.01430 0.01427 -1.15025 D4 1.81506 0.00037 0.00000 0.00745 0.00751 1.82257 D5 -2.94863 0.00004 0.00000 -0.00128 -0.00139 -2.95002 D6 0.03095 -0.00023 0.00000 -0.00813 -0.00815 0.02280 D7 -0.69201 0.00089 0.00000 0.06313 0.06307 -0.62894 D8 1.39414 0.00080 0.00000 0.07678 0.07669 1.47084 D9 -2.86821 0.00103 0.00000 0.07422 0.07424 -2.79397 D10 1.08858 0.00021 0.00000 0.04881 0.04880 1.13738 D11 -3.10846 0.00012 0.00000 0.06246 0.06243 -3.04603 D12 -1.08762 0.00035 0.00000 0.05990 0.05997 -1.02765 D13 2.85056 0.00022 0.00000 0.05720 0.05713 2.90769 D14 -1.34647 0.00013 0.00000 0.07085 0.07075 -1.27572 D15 0.67436 0.00036 0.00000 0.06829 0.06830 0.74266 D16 -0.99091 -0.00003 0.00000 0.01320 0.01319 -0.97771 D17 0.95354 -0.00060 0.00000 0.01083 0.01086 0.96440 D18 -3.10867 -0.00014 0.00000 0.02053 0.02050 -3.08817 D19 -3.09994 0.00203 0.00000 0.01986 0.02006 -3.07988 D20 -1.15549 0.00146 0.00000 0.01749 0.01773 -1.13777 D21 1.06548 0.00192 0.00000 0.02718 0.02737 1.09285 D22 1.13748 0.00019 0.00000 0.01012 0.01019 1.14767 D23 3.08193 -0.00038 0.00000 0.00775 0.00786 3.08979 D24 -0.98029 0.00008 0.00000 0.01745 0.01750 -0.96279 D25 0.03533 -0.00059 0.00000 -0.02168 -0.02164 0.01369 D26 3.00602 -0.00044 0.00000 -0.02021 -0.02014 2.98588 D27 -2.94590 -0.00031 0.00000 -0.01397 -0.01397 -2.95987 D28 0.02480 -0.00016 0.00000 -0.01250 -0.01247 0.01232 D29 -0.56923 -0.00027 0.00000 -0.00824 -0.00803 -0.57725 D30 1.13772 0.00024 0.00000 0.01223 0.01220 1.14992 D31 2.93654 0.00020 0.00000 0.01498 0.01499 2.95153 D32 2.74404 -0.00037 0.00000 -0.00987 -0.00969 2.73435 D33 -1.83220 0.00014 0.00000 0.01059 0.01054 -1.82166 D34 -0.03338 0.00010 0.00000 0.01335 0.01333 -0.02005 D35 0.43850 0.00030 0.00000 0.05974 0.05969 0.49819 D36 -1.67418 0.00023 0.00000 0.06207 0.06209 -1.61208 D37 2.59536 0.00045 0.00000 0.06033 0.06022 2.65558 D38 -1.29616 -0.00022 0.00000 0.04811 0.04807 -1.24810 D39 2.87435 -0.00030 0.00000 0.05045 0.05047 2.92481 D40 0.86070 -0.00008 0.00000 0.04870 0.04859 0.90929 D41 -3.05169 -0.00022 0.00000 0.03530 0.03528 -3.01641 D42 1.11882 -0.00029 0.00000 0.03763 0.03768 1.15651 D43 -0.89482 -0.00007 0.00000 0.03588 0.03581 -0.85902 D44 0.90418 -0.00087 0.00000 0.00513 0.00515 0.90933 D45 -1.05736 -0.00084 0.00000 0.01357 0.01351 -1.04385 D46 3.00560 -0.00100 0.00000 0.00775 0.00771 3.01331 D47 3.01742 0.00062 0.00000 0.00828 0.00807 3.02549 D48 1.05587 0.00065 0.00000 0.01672 0.01644 1.07231 D49 -1.16435 0.00050 0.00000 0.01090 0.01063 -1.15372 D50 -1.22582 -0.00003 0.00000 0.01367 0.01368 -1.21214 D51 3.09583 -0.00001 0.00000 0.02211 0.02204 3.11786 D52 0.87560 -0.00016 0.00000 0.01629 0.01624 0.89183 D53 0.16476 0.00002 0.00000 -0.07819 -0.07835 0.08641 D54 -1.90157 -0.00021 0.00000 -0.09394 -0.09397 -1.99554 D55 2.34510 0.00000 0.00000 -0.09045 -0.09060 2.25450 D56 2.26621 -0.00018 0.00000 -0.08288 -0.08304 2.18318 D57 0.19989 -0.00041 0.00000 -0.09863 -0.09866 0.10122 D58 -1.83663 -0.00020 0.00000 -0.09514 -0.09530 -1.93192 D59 -1.98645 -0.00038 0.00000 -0.08492 -0.08492 -2.07137 D60 2.23041 -0.00061 0.00000 -0.10067 -0.10055 2.12986 D61 0.19389 -0.00040 0.00000 -0.09718 -0.09718 0.09671 D62 3.12358 0.00033 0.00000 0.02455 0.02460 -3.13500 D63 -0.00179 0.00004 0.00000 0.00759 0.00763 0.00583 D64 1.96567 -0.00006 0.00000 -0.01371 -0.01375 1.95192 D65 0.00765 -0.00020 0.00000 -0.01333 -0.01330 -0.00565 D66 -2.66428 -0.00050 0.00000 -0.02492 -0.02485 -2.68913 D67 -1.15542 -0.00042 0.00000 -0.03516 -0.03521 -1.19063 D68 -3.11344 -0.00057 0.00000 -0.03478 -0.03476 3.13499 D69 0.49781 -0.00087 0.00000 -0.04637 -0.04631 0.45150 D70 3.10839 0.00038 0.00000 0.01628 0.01623 3.12462 D71 -0.00442 0.00011 0.00000 0.00056 0.00056 -0.00386 D72 -1.95091 0.00001 0.00000 -0.00244 -0.00245 -1.95336 D73 0.00925 -0.00024 0.00000 -0.00893 -0.00893 0.00031 D74 2.68386 0.00007 0.00000 -0.00561 -0.00566 2.67819 D75 1.22695 -0.00031 0.00000 -0.02214 -0.02214 1.20481 D76 -3.09608 -0.00056 0.00000 -0.02863 -0.02862 -3.12470 D77 -0.42147 -0.00025 0.00000 -0.02531 -0.02535 -0.44682 D78 0.06475 0.00049 0.00000 -0.01841 -0.01844 0.04631 D79 -1.84938 0.00050 0.00000 0.00881 0.00875 -1.84063 D80 1.79599 0.00028 0.00000 0.00483 0.00471 1.80070 D81 1.90415 0.00025 0.00000 -0.01408 -0.01405 1.89010 D82 -0.00998 0.00025 0.00000 0.01314 0.01313 0.00315 D83 -2.64780 0.00003 0.00000 0.00915 0.00910 -2.63870 D84 -1.73226 0.00044 0.00000 -0.00883 -0.00872 -1.74098 D85 2.63680 0.00045 0.00000 0.01839 0.01846 2.65526 D86 -0.00103 0.00023 0.00000 0.01441 0.01443 0.01340 Item Value Threshold Converged? Maximum Force 0.009866 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.156959 0.001800 NO RMS Displacement 0.031712 0.001200 NO Predicted change in Energy=-8.725512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990558 1.284973 0.180501 2 6 0 0.879940 0.601613 1.391296 3 6 0 -0.347027 0.011380 1.704118 4 6 0 -1.387741 0.122382 0.784276 5 6 0 -1.517077 1.341304 -0.063045 6 6 0 -0.188910 2.030001 -0.346775 7 6 0 1.851559 -1.273606 -0.579993 8 6 0 -0.104195 -2.304050 -0.025383 9 8 0 1.298476 -2.393230 0.072150 10 8 0 3.070158 -1.203852 -0.591719 11 8 0 -0.738149 -3.216972 0.478927 12 6 0 0.747540 -0.427375 -1.111288 13 6 0 -0.461737 -1.065443 -0.771043 14 1 0 1.979639 1.606044 -0.184865 15 1 0 1.769840 0.393960 2.004533 16 1 0 -0.435884 -0.657321 2.573875 17 1 0 -2.303382 -0.477464 0.914500 18 1 0 -2.197250 2.060502 0.473365 19 1 0 -2.028015 1.083685 -1.029082 20 1 0 -0.189463 3.043166 0.145661 21 1 0 -0.076588 2.210130 -1.448289 22 1 0 0.909732 0.224560 -1.973204 23 1 0 -1.401820 -1.008038 -1.325669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394718 0.000000 3 C 2.394280 1.397026 0.000000 4 C 2.715229 2.395937 1.393383 0.000000 5 C 2.520064 2.899645 2.502115 1.490119 0.000000 6 C 1.491386 2.490708 2.882012 2.521008 1.522771 7 C 2.804639 2.889026 3.420838 3.781941 4.295661 8 C 3.757920 3.379110 2.900234 2.861925 3.909765 9 O 3.692659 3.299152 3.339633 3.748492 4.678928 10 O 3.333962 3.462529 4.292412 4.850270 5.272574 11 O 4.831665 4.246436 3.475100 3.415624 4.656001 12 C 2.158683 2.709109 3.052391 2.907717 3.058681 13 C 2.922165 3.042184 2.701689 2.165047 2.721661 14 H 1.102208 2.168526 3.394788 3.805225 3.508839 15 H 2.174459 1.100500 2.172036 3.396042 3.997019 16 H 3.396392 2.171359 1.100697 2.171781 3.480923 17 H 3.807227 3.394890 2.165592 1.102348 2.209477 18 H 3.293833 3.527047 3.022744 2.123271 1.125885 19 H 3.258127 3.814030 3.383185 2.149959 1.122788 20 H 2.117760 2.942178 3.412527 3.220975 2.168513 21 H 2.155847 3.400811 3.852961 3.325983 2.179167 22 H 2.401969 3.385693 3.891990 3.590616 3.284087 23 H 3.640044 3.896063 3.366216 2.393724 2.669628 6 7 8 9 10 6 C 0.000000 7 C 3.889952 0.000000 8 C 4.346777 2.279119 0.000000 9 O 4.685381 1.408811 1.408884 0.000000 10 O 4.597752 1.220650 3.407006 2.234770 0.000000 11 O 5.339866 3.406548 1.220513 2.234247 4.438709 12 C 2.738634 1.489040 2.329496 2.359797 2.503482 13 C 3.136274 2.330487 1.489293 2.360581 3.539151 14 H 2.215527 2.909452 4.433581 4.065001 3.041426 15 H 3.470156 3.076886 3.861583 3.424137 3.314265 16 H 3.976543 3.944501 3.094815 3.504286 4.755209 17 H 3.514141 4.486745 3.009355 4.165705 5.627723 18 H 2.169560 5.349645 4.866102 5.675985 6.287766 19 H 2.177927 4.561754 4.023089 4.936314 5.604951 20 H 1.126497 4.829789 5.350631 5.636823 5.404259 21 H 1.121783 4.075305 4.733207 5.039192 4.721333 22 H 2.666815 2.252239 3.349019 3.344760 2.935353 23 H 3.414538 3.348288 2.248160 3.341295 4.536035 11 12 13 14 15 11 O 0.000000 12 C 3.538065 0.000000 13 C 2.503578 1.408988 0.000000 14 H 5.575704 2.551690 3.666165 0.000000 15 H 4.653634 3.380537 3.848845 2.511300 0.000000 16 H 3.321443 3.877344 3.369823 4.309086 2.508897 17 H 3.185056 3.662574 2.564845 4.888136 4.305658 18 H 5.475467 4.168027 3.785775 4.252788 4.567236 19 H 4.736401 3.161291 2.671809 4.128784 4.909403 20 H 6.292968 3.808221 4.218429 2.622894 3.783195 21 H 5.797004 2.783737 3.366955 2.487816 4.316219 22 H 4.535703 1.092806 2.233882 2.500270 4.073189 23 H 2.928552 2.236711 1.093006 4.423700 4.807834 16 17 18 19 20 16 H 0.000000 17 H 2.504680 0.000000 18 H 3.860196 2.578204 0.000000 19 H 4.306655 2.508091 1.800045 0.000000 20 H 4.432894 4.177870 2.259254 2.932552 0.000000 21 H 4.952694 4.214801 2.865721 2.291873 1.802045 22 H 4.823311 4.376731 4.360014 3.203095 3.693556 23 H 4.032676 2.472383 3.644883 2.203495 4.477374 21 22 23 21 H 0.000000 22 H 2.278344 0.000000 23 H 3.482511 2.698495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290091 1.343257 0.319759 2 6 0 -0.835787 0.659119 1.447058 3 6 0 -0.859235 -0.737505 1.423104 4 6 0 -1.318661 -1.371373 0.270431 5 6 0 -2.390964 -0.747911 -0.555350 6 6 0 -2.415448 0.772558 -0.475292 7 6 0 1.449363 1.152499 -0.250333 8 6 0 1.487354 -1.126260 -0.236337 9 8 0 2.158589 0.027484 0.214519 10 8 0 1.909126 2.242280 0.051296 11 8 0 1.989910 -2.195656 0.069410 12 6 0 0.265676 0.692430 -1.027805 13 6 0 0.290249 -0.716331 -1.021760 14 1 0 -1.121544 2.428487 0.226328 15 1 0 -0.325449 1.193246 2.262755 16 1 0 -0.377048 -1.314860 2.226652 17 1 0 -1.183262 -2.458653 0.149352 18 1 0 -3.378510 -1.151260 -0.195242 19 1 0 -2.288015 -1.072658 -1.625207 20 1 0 -3.372409 1.097483 0.022347 21 1 0 -2.426773 1.211974 -1.507369 22 1 0 -0.170793 1.324158 -1.805391 23 1 0 -0.111939 -1.373682 -1.796871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585049 0.8571800 0.6503794 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 468.5706522228 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001247 -0.001351 0.007643 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513740020033E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894965 -0.000410812 0.000556677 2 6 -0.000057854 0.000316428 -0.000880630 3 6 -0.000192016 0.000185715 -0.000103479 4 6 0.000708852 -0.000867788 0.000017246 5 6 -0.000147653 0.000344011 -0.000124798 6 6 0.000606531 -0.000246731 0.000367077 7 6 -0.000003561 0.000174860 0.000293956 8 6 -0.000104805 -0.000215063 -0.000214669 9 8 0.000033117 0.000038625 0.000153490 10 8 0.000022825 -0.000136949 -0.000304715 11 8 -0.000089710 0.000078017 0.000164125 12 6 0.000015151 0.000113517 0.000124726 13 6 -0.000020255 0.000511381 0.000117299 14 1 -0.000095124 0.000183696 0.000163240 15 1 0.000007943 0.000011831 -0.000030431 16 1 -0.000013454 -0.000003546 -0.000017452 17 1 -0.000012118 -0.000010616 0.000110080 18 1 0.000100455 -0.000006714 0.000176799 19 1 -0.000171242 0.000146736 0.000016720 20 1 0.000073929 0.000133980 -0.000325804 21 1 0.000096267 -0.000407210 -0.000066313 22 1 0.000022116 0.000106149 0.000011160 23 1 0.000115569 -0.000039517 -0.000204305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894965 RMS 0.000281644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842918 RMS 0.000132788 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 9 10 11 12 14 15 17 18 21 23 24 25 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 --- -0.07176 0.00074 0.00395 0.00803 0.00886 Eigenvalues --- 0.00985 0.01113 0.01371 0.01664 0.01965 Eigenvalues --- 0.02158 0.02602 0.02835 0.03164 0.03359 Eigenvalues --- 0.03481 0.03523 0.03607 0.03740 0.03755 Eigenvalues --- 0.04003 0.04062 0.04135 0.04384 0.05144 Eigenvalues --- 0.05871 0.06582 0.06664 0.07040 0.07170 Eigenvalues --- 0.08124 0.10002 0.10070 0.10229 0.10501 Eigenvalues --- 0.11418 0.13482 0.15396 0.15654 0.20936 Eigenvalues --- 0.26342 0.27822 0.28607 0.30689 0.31215 Eigenvalues --- 0.32586 0.33123 0.33203 0.33729 0.33952 Eigenvalues --- 0.34192 0.35237 0.35551 0.35809 0.36740 Eigenvalues --- 0.38119 0.40463 0.46336 0.52731 0.53542 Eigenvalues --- 0.71519 1.20867 1.21874 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 0.56791 0.56521 -0.15337 -0.14352 -0.13076 D77 D85 D74 D1 R5 1 0.12577 0.12187 0.12024 -0.11791 0.11728 RFO step: Lambda0=9.319249325D-07 Lambda=-3.86058077D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04750363 RMS(Int)= 0.00134529 Iteration 2 RMS(Cart)= 0.00167680 RMS(Int)= 0.00035078 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00035078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 -0.00084 0.00000 -0.01334 -0.01326 2.62237 R2 2.81831 -0.00078 0.00000 -0.00930 -0.00941 2.80890 R3 4.07932 -0.00028 0.00000 0.02345 0.02335 4.10267 R4 2.08287 -0.00009 0.00000 0.00078 0.00078 2.08365 R5 2.64000 -0.00007 0.00000 0.00301 0.00324 2.64324 R6 2.07964 -0.00001 0.00000 0.00064 0.00064 2.08028 R7 2.63311 -0.00042 0.00000 -0.00539 -0.00524 2.62787 R8 2.08002 -0.00001 0.00000 -0.00025 -0.00025 2.07977 R9 2.81592 0.00029 0.00000 0.00553 0.00559 2.82151 R10 4.09135 -0.00033 0.00000 -0.00818 -0.00818 4.08316 R11 2.08314 0.00003 0.00000 0.00012 0.00012 2.08325 R12 2.87762 -0.00002 0.00000 0.00105 0.00099 2.87861 R13 2.12761 0.00002 0.00000 0.00006 0.00006 2.12768 R14 2.12176 0.00003 0.00000 -0.00079 -0.00079 2.12097 R15 2.12877 -0.00002 0.00000 -0.00086 -0.00086 2.12791 R16 2.11986 0.00001 0.00000 0.00204 0.00204 2.12190 R17 2.66227 0.00007 0.00000 0.00167 0.00186 2.66412 R18 2.30669 0.00002 0.00000 -0.00031 -0.00031 2.30638 R19 2.81388 0.00002 0.00000 0.00024 0.00016 2.81404 R20 2.66240 0.00005 0.00000 0.00027 0.00047 2.66287 R21 2.30643 0.00006 0.00000 0.00014 0.00014 2.30657 R22 2.81435 0.00003 0.00000 0.00189 0.00183 2.81618 R23 2.66260 -0.00019 0.00000 -0.00492 -0.00534 2.65726 R24 2.06510 0.00006 0.00000 0.00065 0.00065 2.06576 R25 2.06548 0.00000 0.00000 0.00024 0.00024 2.06573 A1 2.08170 0.00018 0.00000 0.02097 0.02033 2.10203 A2 1.69302 0.00002 0.00000 -0.00559 -0.00531 1.68771 A3 2.09632 -0.00005 0.00000 -0.00458 -0.00448 2.09185 A4 1.66661 -0.00001 0.00000 -0.01914 -0.01944 1.64717 A5 2.03417 -0.00014 0.00000 -0.01013 -0.00969 2.02448 A6 1.70492 0.00001 0.00000 0.00903 0.00910 1.71402 A7 2.06128 0.00017 0.00000 0.00403 0.00353 2.06482 A8 2.10839 -0.00011 0.00000 -0.00095 -0.00071 2.10768 A9 2.10099 -0.00005 0.00000 -0.00309 -0.00283 2.09816 A10 2.06519 -0.00012 0.00000 -0.00415 -0.00458 2.06061 A11 2.09962 0.00008 0.00000 0.00095 0.00116 2.10078 A12 2.10568 0.00004 0.00000 0.00272 0.00293 2.10862 A13 2.10061 -0.00006 0.00000 -0.00922 -0.00987 2.09074 A14 1.68210 0.00008 0.00000 0.00920 0.00936 1.69146 A15 2.09331 0.00003 0.00000 0.00100 0.00109 2.09440 A16 1.64830 -0.00008 0.00000 0.00909 0.00888 1.65717 A17 2.02662 0.00001 0.00000 0.00153 0.00190 2.02852 A18 1.71286 0.00004 0.00000 -0.00073 -0.00063 1.71223 A19 1.98253 -0.00019 0.00000 -0.00030 -0.00225 1.98028 A20 1.87974 0.00010 0.00000 -0.00447 -0.00396 1.87578 A21 1.91883 0.00001 0.00000 0.00093 0.00161 1.92044 A22 1.90370 0.00003 0.00000 0.00089 0.00148 1.90518 A23 1.91810 0.00010 0.00000 0.00060 0.00116 1.91927 A24 1.85623 -0.00003 0.00000 0.00243 0.00214 1.85837 A25 1.98011 0.00007 0.00000 0.00314 0.00098 1.98109 A26 1.87039 -0.00003 0.00000 0.00683 0.00749 1.87788 A27 1.92643 -0.00010 0.00000 -0.00713 -0.00651 1.91993 A28 1.90169 0.00002 0.00000 0.00343 0.00399 1.90568 A29 1.92081 0.00003 0.00000 -0.00311 -0.00244 1.91837 A30 1.85967 0.00002 0.00000 -0.00311 -0.00341 1.85626 A31 2.02839 0.00003 0.00000 0.00046 0.00053 2.02892 A32 1.90259 0.00002 0.00000 0.00005 -0.00019 1.90240 A33 2.35221 -0.00005 0.00000 -0.00053 -0.00047 2.35173 A34 2.02770 0.00009 0.00000 0.00312 0.00318 2.03088 A35 1.90320 -0.00004 0.00000 -0.00140 -0.00160 1.90160 A36 2.35217 -0.00005 0.00000 -0.00154 -0.00147 2.35070 A37 1.88442 -0.00005 0.00000 -0.00056 -0.00048 1.88394 A38 1.72523 0.00003 0.00000 0.02755 0.02792 1.75315 A39 1.88739 -0.00004 0.00000 -0.01580 -0.01651 1.87089 A40 1.55285 0.00002 0.00000 -0.00707 -0.00683 1.54601 A41 1.86797 -0.00001 0.00000 0.00003 0.00022 1.86818 A42 2.10646 0.00000 0.00000 -0.00230 -0.00226 2.10420 A43 2.19938 0.00001 0.00000 0.00122 0.00102 2.20040 A44 1.77143 -0.00016 0.00000 -0.03731 -0.03683 1.73460 A45 1.86722 -0.00001 0.00000 0.01610 0.01541 1.88264 A46 1.53864 0.00013 0.00000 0.01492 0.01510 1.55374 A47 1.86658 0.00008 0.00000 0.00182 0.00196 1.86854 A48 2.09928 -0.00004 0.00000 0.00316 0.00330 2.10258 A49 2.20416 -0.00003 0.00000 -0.00383 -0.00408 2.20009 D1 0.60087 0.00003 0.00000 -0.02102 -0.02135 0.57952 D2 -2.70950 0.00004 0.00000 -0.02131 -0.02167 -2.73117 D3 -1.15025 -0.00001 0.00000 -0.00010 0.00019 -1.15005 D4 1.82257 0.00000 0.00000 -0.00039 -0.00012 1.82245 D5 -2.95002 -0.00002 0.00000 -0.00612 -0.00611 -2.95613 D6 0.02280 -0.00001 0.00000 -0.00642 -0.00643 0.01637 D7 -0.62894 0.00009 0.00000 0.09284 0.09301 -0.53593 D8 1.47084 0.00013 0.00000 0.10370 0.10379 1.57463 D9 -2.79397 0.00008 0.00000 0.10013 0.10052 -2.69345 D10 1.13738 0.00015 0.00000 0.07940 0.07914 1.21652 D11 -3.04603 0.00019 0.00000 0.09027 0.08992 -2.95611 D12 -1.02765 0.00014 0.00000 0.08670 0.08664 -0.94101 D13 2.90769 0.00012 0.00000 0.07751 0.07748 2.98517 D14 -1.27572 0.00016 0.00000 0.08838 0.08826 -1.18746 D15 0.74266 0.00011 0.00000 0.08481 0.08499 0.82765 D16 -0.97771 0.00006 0.00000 0.04087 0.04092 -0.93679 D17 0.96440 0.00005 0.00000 0.04760 0.04750 1.01190 D18 -3.08817 0.00006 0.00000 0.04242 0.04234 -3.04583 D19 -3.07988 -0.00012 0.00000 0.02423 0.02479 -3.05509 D20 -1.13777 -0.00013 0.00000 0.03096 0.03137 -1.10640 D21 1.09285 -0.00012 0.00000 0.02578 0.02621 1.11906 D22 1.14767 0.00002 0.00000 0.03688 0.03709 1.18476 D23 3.08979 0.00001 0.00000 0.04361 0.04367 3.13345 D24 -0.96279 0.00002 0.00000 0.03843 0.03851 -0.92427 D25 0.01369 0.00002 0.00000 -0.01513 -0.01521 -0.00152 D26 2.98588 0.00002 0.00000 -0.01805 -0.01809 2.96779 D27 -2.95987 0.00001 0.00000 -0.01505 -0.01510 -2.97498 D28 0.01232 0.00002 0.00000 -0.01797 -0.01798 -0.00566 D29 -0.57725 0.00003 0.00000 -0.01342 -0.01321 -0.59046 D30 1.14992 -0.00003 0.00000 0.00099 0.00079 1.15071 D31 2.95153 0.00008 0.00000 0.00606 0.00612 2.95766 D32 2.73435 0.00002 0.00000 -0.01031 -0.01013 2.72422 D33 -1.82166 -0.00004 0.00000 0.00410 0.00386 -1.81780 D34 -0.02005 0.00007 0.00000 0.00917 0.00920 -0.01085 D35 0.49819 0.00006 0.00000 0.08478 0.08474 0.58293 D36 -1.61208 0.00007 0.00000 0.08698 0.08705 -1.52503 D37 2.65558 0.00005 0.00000 0.08607 0.08586 2.74144 D38 -1.24810 0.00002 0.00000 0.07015 0.07030 -1.17780 D39 2.92481 0.00004 0.00000 0.07234 0.07261 2.99742 D40 0.90929 0.00002 0.00000 0.07144 0.07142 0.98071 D41 -3.01641 0.00001 0.00000 0.06601 0.06607 -2.95034 D42 1.15651 0.00003 0.00000 0.06821 0.06838 1.22488 D43 -0.85902 0.00001 0.00000 0.06731 0.06719 -0.79183 D44 0.90933 0.00015 0.00000 0.03884 0.03887 0.94821 D45 -1.04385 0.00013 0.00000 0.04666 0.04689 -0.99696 D46 3.01331 0.00012 0.00000 0.04223 0.04229 3.05559 D47 3.02549 0.00009 0.00000 0.03252 0.03200 3.05749 D48 1.07231 0.00006 0.00000 0.04034 0.04001 1.11232 D49 -1.15372 0.00006 0.00000 0.03591 0.03541 -1.11831 D50 -1.21214 0.00009 0.00000 0.03579 0.03565 -1.17650 D51 3.11786 0.00007 0.00000 0.04361 0.04366 -3.12166 D52 0.89183 0.00006 0.00000 0.03918 0.03906 0.93089 D53 0.08641 -0.00013 0.00000 -0.11746 -0.11734 -0.03092 D54 -1.99554 -0.00015 0.00000 -0.13045 -0.13023 -2.12577 D55 2.25450 -0.00020 0.00000 -0.12693 -0.12704 2.12746 D56 2.18318 -0.00011 0.00000 -0.12272 -0.12279 2.06039 D57 0.10122 -0.00013 0.00000 -0.13570 -0.13569 -0.03447 D58 -1.93192 -0.00018 0.00000 -0.13219 -0.13250 -2.06442 D59 -2.07137 -0.00008 0.00000 -0.11893 -0.11870 -2.19007 D60 2.12986 -0.00010 0.00000 -0.13192 -0.13160 1.99826 D61 0.09671 -0.00015 0.00000 -0.12840 -0.12841 -0.03170 D62 -3.13500 0.00011 0.00000 0.02349 0.02335 -3.11166 D63 0.00583 0.00006 0.00000 0.00882 0.00872 0.01455 D64 1.95192 -0.00010 0.00000 -0.01435 -0.01478 1.93715 D65 -0.00565 -0.00007 0.00000 -0.00805 -0.00799 -0.01363 D66 -2.68913 -0.00006 0.00000 -0.00645 -0.00640 -2.69553 D67 -1.19063 -0.00018 0.00000 -0.03289 -0.03325 -1.22388 D68 3.13499 -0.00015 0.00000 -0.02659 -0.02646 3.10853 D69 0.45150 -0.00013 0.00000 -0.02498 -0.02487 0.42663 D70 3.12462 0.00004 0.00000 0.00529 0.00545 3.13007 D71 -0.00386 -0.00002 0.00000 -0.00631 -0.00621 -0.01007 D72 -1.95336 0.00002 0.00000 -0.00177 -0.00141 -1.95476 D73 0.00031 -0.00003 0.00000 0.00125 0.00120 0.00151 D74 2.67819 -0.00002 0.00000 0.00223 0.00217 2.68037 D75 1.20481 -0.00006 0.00000 -0.01647 -0.01615 1.18866 D76 -3.12470 -0.00011 0.00000 -0.01346 -0.01355 -3.13825 D77 -0.44682 -0.00010 0.00000 -0.01247 -0.01257 -0.45940 D78 0.04631 -0.00010 0.00000 -0.05514 -0.05504 -0.00873 D79 -1.84063 0.00004 0.00000 -0.02063 -0.02075 -1.86138 D80 1.80070 0.00004 0.00000 -0.02424 -0.02448 1.77622 D81 1.89010 -0.00009 0.00000 -0.03049 -0.03028 1.85982 D82 0.00315 0.00006 0.00000 0.00402 0.00402 0.00717 D83 -2.63870 0.00006 0.00000 0.00041 0.00029 -2.63841 D84 -1.74098 -0.00010 0.00000 -0.03343 -0.03310 -1.77408 D85 2.65526 0.00005 0.00000 0.00109 0.00119 2.65645 D86 0.01340 0.00004 0.00000 -0.00253 -0.00254 0.01086 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.230526 0.001800 NO RMS Displacement 0.047488 0.001200 NO Predicted change in Energy=-2.531734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976426 1.308028 0.192192 2 6 0 0.877171 0.621104 1.393855 3 6 0 -0.335191 -0.004851 1.701811 4 6 0 -1.375960 0.098100 0.785301 5 6 0 -1.531188 1.343110 -0.024106 6 6 0 -0.206081 2.007326 -0.375311 7 6 0 1.859870 -1.292747 -0.555431 8 6 0 -0.127799 -2.286902 -0.047541 9 8 0 1.270357 -2.401474 0.085441 10 8 0 3.079834 -1.257273 -0.559261 11 8 0 -0.794374 -3.182136 0.446485 12 6 0 0.784117 -0.422089 -1.105159 13 6 0 -0.441964 -1.038055 -0.797577 14 1 0 1.960560 1.659720 -0.159329 15 1 0 1.769319 0.434908 2.011304 16 1 0 -0.404857 -0.691305 2.559231 17 1 0 -2.280776 -0.519796 0.907037 18 1 0 -2.156656 2.061143 0.576651 19 1 0 -2.109753 1.123347 -0.960418 20 1 0 -0.202716 3.060307 0.023671 21 1 0 -0.104073 2.091366 -1.490367 22 1 0 0.979897 0.230925 -1.959690 23 1 0 -1.365960 -0.956408 -1.375945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387700 0.000000 3 C 2.392267 1.398741 0.000000 4 C 2.710982 2.391751 1.390608 0.000000 5 C 2.517169 2.886537 2.495235 1.493079 0.000000 6 C 1.486405 2.494994 2.894816 2.522059 1.523297 7 C 2.846655 2.903143 3.401781 3.768636 4.327739 8 C 3.768329 3.397658 2.882881 2.817759 3.891919 9 O 3.722660 3.317005 3.306696 3.706841 4.677880 10 O 3.401437 3.492088 4.282919 4.847575 5.320705 11 O 4.833422 4.261010 3.447004 3.348580 4.608926 12 C 2.171038 2.709609 3.050577 2.917254 3.105679 13 C 2.914717 3.048819 2.706631 2.160717 2.730314 14 H 1.102621 2.159823 3.391918 3.803071 3.508679 15 H 2.167992 1.100836 2.172127 3.392537 3.982596 16 H 3.392366 2.173503 1.100564 2.170952 3.475787 17 H 3.802803 3.392826 2.163824 1.102409 2.213443 18 H 3.245180 3.456247 2.975240 2.122866 1.125918 19 H 3.299563 3.836218 3.392546 2.153397 1.122370 20 H 2.118787 2.998879 3.496984 3.275859 2.171609 21 H 2.147580 3.382787 3.825904 3.281687 2.178638 22 H 2.406400 3.377730 3.897645 3.619763 3.359909 23 H 3.615729 3.897688 3.382386 2.404802 2.672556 6 7 8 9 10 6 C 0.000000 7 C 3.897574 0.000000 8 C 4.307430 2.279720 0.000000 9 O 4.672225 1.409794 1.409131 0.000000 10 O 4.635588 1.220485 3.407477 2.235854 0.000000 11 O 5.286961 3.408612 1.220585 2.236716 4.441408 12 C 2.723092 1.489124 2.329737 2.360492 2.503168 13 C 3.083552 2.328507 1.490259 2.360228 3.536653 14 H 2.204952 2.980620 4.466493 4.126692 3.149851 15 H 3.474282 3.095338 3.904631 3.464531 3.344955 16 H 3.991699 3.897671 3.068868 3.442478 4.710454 17 H 3.512139 4.458836 2.944349 4.101984 5.606249 18 H 2.171145 5.353754 4.838530 5.648067 6.302619 19 H 2.178930 4.664701 4.048615 4.994330 5.723643 20 H 1.126041 4.851671 5.348208 5.657280 5.454946 21 H 1.122862 4.022859 4.609938 4.955586 4.713555 22 H 2.659399 2.251194 3.350038 3.346110 2.930131 23 H 3.336211 3.345497 2.251203 3.342759 4.530185 11 12 13 14 15 11 O 0.000000 12 C 3.537950 0.000000 13 C 2.503790 1.406164 0.000000 14 H 5.603591 2.571485 3.668442 0.000000 15 H 4.701509 3.378965 3.866420 2.499677 0.000000 16 H 3.289325 3.861851 3.374874 4.302683 2.509107 17 H 3.083756 3.667703 2.560377 4.886344 4.305128 18 H 5.418924 4.200366 3.799171 4.201699 4.485103 19 H 4.716649 3.283871 2.734903 4.182928 4.934803 20 H 6.284658 3.791462 4.186677 2.583583 3.838272 21 H 5.660188 2.693459 3.222949 2.494131 4.302923 22 H 4.537257 1.093152 2.232153 2.498891 4.053837 23 H 2.932887 2.231962 1.093135 4.403409 4.820704 16 17 18 19 20 16 H 0.000000 17 H 2.505640 0.000000 18 H 3.817774 2.604959 0.000000 19 H 4.311330 2.493303 1.801179 0.000000 20 H 4.532606 4.232707 2.263183 2.890854 0.000000 21 H 4.922700 4.159778 2.913173 2.289249 1.800248 22 H 4.815465 4.406098 4.429526 3.367626 3.652082 23 H 4.059509 2.497905 3.680143 2.247504 4.409769 21 22 23 21 H 0.000000 22 H 2.203746 0.000000 23 H 3.300663 2.693244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304025 1.360288 0.309302 2 6 0 -0.848793 0.696275 1.439595 3 6 0 -0.847285 -0.702442 1.431566 4 6 0 -1.304817 -1.350622 0.289498 5 6 0 -2.408231 -0.746366 -0.514640 6 6 0 -2.390619 0.776819 -0.520323 7 6 0 1.480342 1.132872 -0.237531 8 6 0 1.453806 -1.146672 -0.247315 9 8 0 2.153281 -0.017294 0.222675 10 8 0 1.981067 2.205855 0.058384 11 8 0 1.916309 -2.235079 0.054828 12 6 0 0.285282 0.714327 -1.021203 13 6 0 0.271905 -0.691725 -1.032811 14 1 0 -1.155492 2.448787 0.215065 15 1 0 -0.352723 1.246148 2.254086 16 1 0 -0.346323 -1.262882 2.235423 17 1 0 -1.158397 -2.437403 0.176475 18 1 0 -3.381456 -1.103009 -0.074946 19 1 0 -2.373534 -1.133967 -1.567387 20 1 0 -3.369758 1.159752 -0.117066 21 1 0 -2.313629 1.154485 -1.574960 22 1 0 -0.131036 1.368378 -1.791838 23 1 0 -0.148292 -1.324676 -1.818783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573394 0.8584095 0.6512319 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 468.6569706374 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002603 0.000279 0.007564 Ang= 0.92 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) = -0.514254627374E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.003692948 0.002195977 -0.001725028 2 6 0.000170121 -0.001940318 0.003652271 3 6 0.000795707 -0.000489360 0.000507149 4 6 -0.002579741 0.002599665 -0.000435598 5 6 0.000194858 -0.001474130 0.000294427 6 6 -0.002826451 0.000961297 -0.001197944 7 6 -0.000100935 -0.000183174 0.000006095 8 6 0.000173444 0.000635108 0.000376277 9 8 -0.000190406 0.000164748 -0.000308815 10 8 -0.000177461 0.000040531 0.000385730 11 8 0.000438757 -0.000088541 -0.000352315 12 6 0.000378970 -0.001000931 -0.001218045 13 6 -0.000224475 -0.001811829 -0.000889473 14 1 0.000314048 -0.000200491 -0.000286039 15 1 -0.000011276 -0.000108548 0.000066515 16 1 0.000098606 0.000028630 0.000078046 17 1 0.000021479 -0.000049965 -0.000229310 18 1 0.000077714 -0.000107362 0.000066110 19 1 0.000100862 0.000017781 0.000048502 20 1 -0.000188568 0.000017600 0.000166481 21 1 -0.000222477 0.000277535 -0.000010933 22 1 0.000317978 0.000120010 0.000426265 23 1 -0.000253702 0.000395766 0.000579630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692948 RMS 0.001045162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738698 RMS 0.000504336 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 9 10 11 15 17 18 21 23 24 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06995 0.00127 0.00344 0.00804 0.00932 Eigenvalues --- 0.00999 0.01121 0.01403 0.01664 0.01959 Eigenvalues --- 0.02149 0.02607 0.02888 0.03175 0.03377 Eigenvalues --- 0.03454 0.03521 0.03607 0.03740 0.03772 Eigenvalues --- 0.04005 0.04071 0.04127 0.04384 0.05157 Eigenvalues --- 0.05843 0.06586 0.06665 0.07040 0.07191 Eigenvalues --- 0.08122 0.10004 0.10058 0.10258 0.10515 Eigenvalues --- 0.11427 0.13493 0.15438 0.15657 0.21035 Eigenvalues --- 0.26359 0.27983 0.28804 0.30711 0.31226 Eigenvalues --- 0.32613 0.33123 0.33203 0.33750 0.33954 Eigenvalues --- 0.34200 0.35256 0.35594 0.35807 0.36831 Eigenvalues --- 0.38240 0.40529 0.46639 0.52775 0.53586 Eigenvalues --- 0.71625 1.20870 1.21880 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.57730 -0.56100 0.15510 0.13509 0.13330 D85 D1 R5 D77 D74 1 -0.12194 0.11955 -0.11879 -0.11629 -0.11346 RFO step: Lambda0=1.170188390D-05 Lambda=-1.75451065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01017115 RMS(Int)= 0.00006977 Iteration 2 RMS(Cart)= 0.00008135 RMS(Int)= 0.00002039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 0.00374 0.00000 0.01100 0.01099 2.63337 R2 2.80890 0.00330 0.00000 0.00906 0.00905 2.81794 R3 4.10267 0.00099 0.00000 -0.01481 -0.01482 4.08784 R4 2.08365 0.00031 0.00000 -0.00060 -0.00060 2.08305 R5 2.64324 0.00024 0.00000 -0.00301 -0.00301 2.64023 R6 2.08028 0.00005 0.00000 -0.00042 -0.00042 2.07986 R7 2.62787 0.00180 0.00000 0.00502 0.00503 2.63289 R8 2.07977 0.00004 0.00000 0.00015 0.00015 2.07991 R9 2.82151 -0.00109 0.00000 -0.00496 -0.00495 2.81656 R10 4.08316 0.00122 0.00000 0.00156 0.00157 4.08473 R11 2.08325 -0.00001 0.00000 -0.00007 -0.00007 2.08318 R12 2.87861 0.00026 0.00000 -0.00092 -0.00092 2.87769 R13 2.12768 -0.00008 0.00000 0.00044 0.00044 2.12812 R14 2.12097 -0.00010 0.00000 0.00005 0.00005 2.12102 R15 2.12791 0.00007 0.00000 0.00002 0.00002 2.12793 R16 2.12190 0.00001 0.00000 -0.00076 -0.00076 2.12114 R17 2.66412 -0.00038 0.00000 -0.00178 -0.00177 2.66236 R18 2.30638 -0.00018 0.00000 0.00015 0.00015 2.30653 R19 2.81404 -0.00016 0.00000 -0.00006 -0.00007 2.81397 R20 2.66287 -0.00028 0.00000 -0.00048 -0.00046 2.66241 R21 2.30657 -0.00032 0.00000 -0.00006 -0.00006 2.30652 R22 2.81618 -0.00030 0.00000 -0.00201 -0.00201 2.81417 R23 2.65726 0.00096 0.00000 0.00502 0.00499 2.66226 R24 2.06576 -0.00020 0.00000 -0.00060 -0.00060 2.06516 R25 2.06573 -0.00006 0.00000 -0.00037 -0.00037 2.06535 A1 2.10203 -0.00063 0.00000 -0.00908 -0.00911 2.09292 A2 1.68771 0.00001 0.00000 0.00093 0.00096 1.68867 A3 2.09185 0.00013 0.00000 0.00216 0.00216 2.09401 A4 1.64717 -0.00031 0.00000 0.00656 0.00654 1.65371 A5 2.02448 0.00058 0.00000 0.00491 0.00493 2.02942 A6 1.71402 0.00005 0.00000 -0.00235 -0.00236 1.71166 A7 2.06482 -0.00067 0.00000 -0.00135 -0.00137 2.06344 A8 2.10768 0.00042 0.00000 -0.00067 -0.00066 2.10702 A9 2.09816 0.00024 0.00000 0.00196 0.00198 2.10014 A10 2.06061 0.00052 0.00000 0.00300 0.00298 2.06360 A11 2.10078 -0.00040 0.00000 -0.00087 -0.00086 2.09992 A12 2.10862 -0.00011 0.00000 -0.00159 -0.00158 2.10704 A13 2.09074 0.00034 0.00000 0.00130 0.00126 2.09199 A14 1.69146 -0.00015 0.00000 -0.00295 -0.00294 1.68852 A15 2.09440 -0.00017 0.00000 0.00004 0.00004 2.09444 A16 1.65717 0.00001 0.00000 -0.00076 -0.00075 1.65642 A17 2.02852 -0.00012 0.00000 0.00059 0.00061 2.02913 A18 1.71223 0.00002 0.00000 -0.00111 -0.00111 1.71111 A19 1.98028 0.00078 0.00000 0.00241 0.00232 1.98260 A20 1.87578 -0.00040 0.00000 -0.00108 -0.00107 1.87471 A21 1.92044 -0.00012 0.00000 0.00077 0.00081 1.92124 A22 1.90518 -0.00014 0.00000 -0.00176 -0.00173 1.90345 A23 1.91927 -0.00032 0.00000 -0.00028 -0.00026 1.91900 A24 1.85837 0.00016 0.00000 -0.00027 -0.00028 1.85809 A25 1.98109 -0.00024 0.00000 0.00098 0.00086 1.98195 A26 1.87788 0.00016 0.00000 -0.00187 -0.00182 1.87606 A27 1.91993 0.00025 0.00000 0.00098 0.00101 1.92093 A28 1.90568 -0.00001 0.00000 -0.00173 -0.00170 1.90398 A29 1.91837 -0.00008 0.00000 0.00023 0.00028 1.91865 A30 1.85626 -0.00006 0.00000 0.00136 0.00134 1.85760 A31 2.02892 -0.00015 0.00000 -0.00079 -0.00079 2.02812 A32 1.90240 -0.00006 0.00000 0.00045 0.00042 1.90281 A33 2.35173 0.00022 0.00000 0.00047 0.00047 2.35221 A34 2.03088 -0.00042 0.00000 -0.00302 -0.00303 2.02786 A35 1.90160 0.00015 0.00000 0.00155 0.00153 1.90313 A36 2.35070 0.00027 0.00000 0.00146 0.00146 2.35216 A37 1.88394 0.00027 0.00000 0.00024 0.00025 1.88420 A38 1.75315 -0.00006 0.00000 -0.00756 -0.00754 1.74561 A39 1.87089 0.00011 0.00000 0.00626 0.00623 1.87712 A40 1.54601 -0.00023 0.00000 0.00007 0.00006 1.54608 A41 1.86818 -0.00003 0.00000 -0.00056 -0.00055 1.86763 A42 2.10420 0.00002 0.00000 -0.00090 -0.00090 2.10330 A43 2.20040 0.00012 0.00000 0.00176 0.00175 2.20215 A44 1.73460 0.00030 0.00000 0.01104 0.01107 1.74567 A45 1.88264 0.00012 0.00000 -0.00433 -0.00434 1.87830 A46 1.55374 -0.00039 0.00000 -0.00596 -0.00597 1.54777 A47 1.86854 -0.00032 0.00000 -0.00158 -0.00159 1.86695 A48 2.10258 0.00023 0.00000 0.00088 0.00091 2.10349 A49 2.20009 0.00012 0.00000 0.00109 0.00106 2.20115 D1 0.57952 -0.00035 0.00000 0.00757 0.00755 0.58707 D2 -2.73117 -0.00039 0.00000 0.00741 0.00738 -2.72379 D3 -1.15005 0.00014 0.00000 0.00120 0.00122 -1.14883 D4 1.82245 0.00010 0.00000 0.00104 0.00105 1.82350 D5 -2.95613 0.00004 0.00000 0.00284 0.00285 -2.95328 D6 0.01637 -0.00001 0.00000 0.00268 0.00268 0.01905 D7 -0.53593 0.00008 0.00000 -0.02266 -0.02263 -0.55856 D8 1.57463 0.00003 0.00000 -0.02552 -0.02550 1.54913 D9 -2.69345 0.00018 0.00000 -0.02443 -0.02439 -2.71785 D10 1.21652 -0.00020 0.00000 -0.01925 -0.01926 1.19725 D11 -2.95611 -0.00026 0.00000 -0.02210 -0.02213 -2.97824 D12 -0.94101 -0.00011 0.00000 -0.02102 -0.02102 -0.96204 D13 2.98517 -0.00020 0.00000 -0.01766 -0.01765 2.96752 D14 -1.18746 -0.00026 0.00000 -0.02052 -0.02052 -1.20798 D15 0.82765 -0.00011 0.00000 -0.01943 -0.01942 0.80823 D16 -0.93679 -0.00008 0.00000 -0.00699 -0.00697 -0.94376 D17 1.01190 -0.00010 0.00000 -0.00866 -0.00866 1.00323 D18 -3.04583 -0.00004 0.00000 -0.00547 -0.00547 -3.05130 D19 -3.05509 0.00062 0.00000 0.00091 0.00095 -3.05414 D20 -1.10640 0.00059 0.00000 -0.00076 -0.00075 -1.10714 D21 1.11906 0.00065 0.00000 0.00243 0.00245 1.12151 D22 1.18476 0.00007 0.00000 -0.00506 -0.00503 1.17973 D23 3.13345 0.00005 0.00000 -0.00673 -0.00673 3.12672 D24 -0.92427 0.00011 0.00000 -0.00354 -0.00353 -0.92781 D25 -0.00152 -0.00014 0.00000 0.00077 0.00075 -0.00077 D26 2.96779 -0.00007 0.00000 0.00418 0.00417 2.97196 D27 -2.97498 -0.00012 0.00000 0.00119 0.00118 -2.97380 D28 -0.00566 -0.00004 0.00000 0.00460 0.00460 -0.00106 D29 -0.59046 0.00002 0.00000 0.00207 0.00207 -0.58839 D30 1.15071 0.00001 0.00000 -0.00031 -0.00031 1.15040 D31 2.95766 -0.00010 0.00000 -0.00345 -0.00344 2.95422 D32 2.72422 -0.00003 0.00000 -0.00143 -0.00144 2.72278 D33 -1.81780 -0.00004 0.00000 -0.00381 -0.00382 -1.82161 D34 -0.01085 -0.00015 0.00000 -0.00695 -0.00695 -0.01780 D35 0.58293 -0.00004 0.00000 -0.01719 -0.01719 0.56575 D36 -1.52503 -0.00008 0.00000 -0.01574 -0.01572 -1.54075 D37 2.74144 0.00001 0.00000 -0.01522 -0.01522 2.72622 D38 -1.17780 0.00006 0.00000 -0.01354 -0.01355 -1.19134 D39 2.99742 0.00002 0.00000 -0.01209 -0.01208 2.98534 D40 0.98071 0.00012 0.00000 -0.01157 -0.01158 0.96913 D41 -2.95034 0.00006 0.00000 -0.01201 -0.01201 -2.96235 D42 1.22488 0.00002 0.00000 -0.01055 -0.01055 1.21434 D43 -0.79183 0.00012 0.00000 -0.01004 -0.01005 -0.80187 D44 0.94821 -0.00044 0.00000 -0.00573 -0.00573 0.94247 D45 -0.99696 -0.00025 0.00000 -0.00723 -0.00720 -1.00417 D46 3.05559 -0.00025 0.00000 -0.00505 -0.00506 3.05054 D47 3.05749 -0.00011 0.00000 -0.00506 -0.00510 3.05239 D48 1.11232 0.00008 0.00000 -0.00656 -0.00657 1.10575 D49 -1.11831 0.00007 0.00000 -0.00438 -0.00442 -1.12273 D50 -1.17650 -0.00023 0.00000 -0.00480 -0.00481 -1.18131 D51 -3.12166 -0.00004 0.00000 -0.00629 -0.00628 -3.12795 D52 0.93089 -0.00004 0.00000 -0.00412 -0.00414 0.92675 D53 -0.03092 0.00014 0.00000 0.02617 0.02619 -0.00473 D54 -2.12577 0.00010 0.00000 0.02912 0.02914 -2.09663 D55 2.12746 0.00023 0.00000 0.02835 0.02835 2.15581 D56 2.06039 0.00004 0.00000 0.02513 0.02513 2.08552 D57 -0.03447 0.00000 0.00000 0.02808 0.02808 -0.00638 D58 -2.06442 0.00013 0.00000 0.02731 0.02729 -2.03713 D59 -2.19007 -0.00003 0.00000 0.02363 0.02365 -2.16642 D60 1.99826 -0.00007 0.00000 0.02658 0.02660 2.02486 D61 -0.03170 0.00006 0.00000 0.02581 0.02581 -0.00589 D62 -3.11166 -0.00015 0.00000 -0.01252 -0.01252 -3.12418 D63 0.01455 -0.00010 0.00000 -0.00545 -0.00545 0.00910 D64 1.93715 0.00023 0.00000 0.01158 0.01157 1.94872 D65 -0.01363 0.00015 0.00000 0.00797 0.00797 -0.00566 D66 -2.69553 -0.00007 0.00000 0.00687 0.00687 -2.68866 D67 -1.22388 0.00028 0.00000 0.02050 0.02049 -1.20339 D68 3.10853 0.00020 0.00000 0.01688 0.01689 3.12542 D69 0.42663 -0.00002 0.00000 0.01578 0.01579 0.44242 D70 3.13007 -0.00008 0.00000 -0.00517 -0.00516 3.12491 D71 -0.01007 0.00002 0.00000 0.00104 0.00104 -0.00903 D72 -1.95476 -0.00008 0.00000 0.00477 0.00477 -1.94999 D73 0.00151 0.00007 0.00000 0.00397 0.00397 0.00549 D74 2.68037 0.00015 0.00000 0.00495 0.00494 2.68531 D75 1.18866 0.00005 0.00000 0.01260 0.01261 1.20127 D76 -3.13825 0.00020 0.00000 0.01181 0.01181 -3.12644 D77 -0.45940 0.00028 0.00000 0.01279 0.01278 -0.44662 D78 -0.00873 0.00016 0.00000 0.00909 0.00910 0.00037 D79 -1.86138 -0.00009 0.00000 -0.00092 -0.00092 -1.86230 D80 1.77622 -0.00020 0.00000 -0.00184 -0.00184 1.77437 D81 1.85982 0.00012 0.00000 0.00294 0.00296 1.86278 D82 0.00717 -0.00013 0.00000 -0.00707 -0.00707 0.00010 D83 -2.63841 -0.00024 0.00000 -0.00798 -0.00799 -2.64640 D84 -1.77408 0.00032 0.00000 0.00316 0.00318 -1.77091 D85 2.65645 0.00007 0.00000 -0.00685 -0.00684 2.64960 D86 0.01086 -0.00004 0.00000 -0.00776 -0.00777 0.00310 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.051391 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-8.327691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982816 1.301855 0.183444 2 6 0 0.880379 0.616475 1.392432 3 6 0 -0.334623 -0.000154 1.701566 4 6 0 -1.378725 0.104123 0.784957 5 6 0 -1.529189 1.342397 -0.030833 6 6 0 -0.204878 2.012546 -0.371493 7 6 0 1.857295 -1.288194 -0.554256 8 6 0 -0.124572 -2.292647 -0.047301 9 8 0 1.274096 -2.401407 0.082547 10 8 0 3.076944 -1.241355 -0.547745 11 8 0 -0.782789 -3.197432 0.440421 12 6 0 0.777501 -0.423413 -1.105239 13 6 0 -0.447758 -1.044204 -0.792044 14 1 0 1.967658 1.645187 -0.173321 15 1 0 1.772314 0.427319 2.008894 16 1 0 -0.408841 -0.680647 2.563444 17 1 0 -2.284931 -0.511141 0.909328 18 1 0 -2.163382 2.060738 0.560775 19 1 0 -2.097656 1.117070 -0.972028 20 1 0 -0.201585 3.056916 0.049548 21 1 0 -0.104846 2.118560 -1.484447 22 1 0 0.970544 0.227265 -1.961769 23 1 0 -1.375567 -0.963508 -1.364034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393517 0.000000 3 C 2.394904 1.397149 0.000000 4 C 2.715374 2.394803 1.393267 0.000000 5 C 2.521454 2.891136 2.496124 1.490461 0.000000 6 C 1.491192 2.497645 2.892295 2.521383 1.522810 7 C 2.831478 2.893392 3.398865 3.768801 4.319983 8 C 3.768289 3.397904 2.891052 2.830205 3.897020 9 O 3.716070 3.313371 3.312887 3.715982 4.678390 10 O 3.374600 3.469973 4.270687 4.841424 5.306546 11 O 4.840143 4.268295 3.466111 3.372552 4.624850 12 C 2.163194 2.707455 3.048626 2.915552 3.097297 13 C 2.915839 3.048563 2.705722 2.161547 2.728516 14 H 1.102302 2.166104 3.394531 3.806764 3.512823 15 H 2.172645 1.100615 2.171720 3.395810 3.987201 16 H 3.395795 2.171609 1.100642 2.172454 3.475364 17 H 3.806841 3.394716 2.166207 1.102374 2.211482 18 H 3.258350 3.470164 2.982120 2.119974 1.126151 19 H 3.295234 3.835356 3.391840 2.151725 1.122397 20 H 2.121550 2.988267 3.477433 3.262740 2.169924 21 H 2.152180 3.391660 3.833070 3.291036 2.178113 22 H 2.399340 3.377910 3.895536 3.616453 3.349731 23 H 3.617807 3.896632 3.377797 2.399584 2.667999 6 7 8 9 10 6 C 0.000000 7 C 3.896260 0.000000 8 C 4.318129 2.278975 0.000000 9 O 4.677232 1.408858 1.408887 0.000000 10 O 4.624856 1.220566 3.406665 2.234558 0.000000 11 O 5.304438 3.406555 1.220556 2.234392 4.438496 12 C 2.727150 1.489089 2.329594 2.360065 2.503451 13 C 3.095089 2.330095 1.489195 2.360444 3.538655 14 H 2.212269 2.960070 4.460924 4.113566 3.114937 15 H 3.476848 3.085440 3.901837 3.458429 3.320081 16 H 3.988577 3.901864 3.081452 3.456610 4.705804 17 H 3.512282 4.461381 2.959063 4.113800 5.604104 18 H 2.169605 5.350185 4.845459 5.652938 6.292349 19 H 2.178332 4.647737 4.046523 4.986033 5.702514 20 H 1.126053 4.845983 5.350994 5.654381 5.438810 21 H 1.122457 4.039954 4.639454 4.978660 4.721253 22 H 2.664173 2.250341 3.348795 3.343843 2.931421 23 H 3.348514 3.348515 2.250641 3.343780 4.535237 11 12 13 14 15 11 O 0.000000 12 C 3.538185 0.000000 13 C 2.503519 1.408805 0.000000 14 H 5.602910 2.562040 3.667407 0.000000 15 H 4.703986 3.378050 3.865146 2.506676 0.000000 16 H 3.313801 3.864300 3.375351 4.306638 2.508496 17 H 3.113272 3.666697 2.560083 4.889417 4.307087 18 H 5.437728 4.194687 3.796597 4.216286 4.500535 19 H 4.726395 3.264560 2.725006 4.176555 4.933388 20 H 6.293445 3.795370 4.193813 2.597742 3.827544 21 H 5.694251 2.717344 3.255778 2.497680 4.311317 22 H 4.535774 1.092836 2.235279 2.490639 4.055739 23 H 2.932211 2.234810 1.092937 4.404570 4.818734 16 17 18 19 20 16 H 0.000000 17 H 2.506900 0.000000 18 H 3.821556 2.598236 0.000000 19 H 4.310852 2.495124 1.801198 0.000000 20 H 4.509102 4.220259 2.258842 2.898569 0.000000 21 H 4.930861 4.171122 2.902386 2.288415 1.800836 22 H 4.817111 4.403017 4.421125 3.344426 3.664179 23 H 4.054584 2.489930 3.670368 2.236936 4.420436 21 22 23 21 H 0.000000 22 H 2.227397 0.000000 23 H 3.335922 2.698048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302702 1.358205 0.298523 2 6 0 -0.845914 0.697386 1.437187 3 6 0 -0.846192 -0.699761 1.435159 4 6 0 -1.304004 -1.357167 0.295238 5 6 0 -2.403003 -0.759609 -0.515069 6 6 0 -2.400597 0.763199 -0.516492 7 6 0 1.467843 1.139023 -0.243052 8 6 0 1.465907 -1.139951 -0.243713 9 8 0 2.154877 -0.001165 0.218293 10 8 0 1.951577 2.218365 0.058281 11 8 0 1.947618 -2.220129 0.057830 12 6 0 0.277902 0.704954 -1.026001 13 6 0 0.276549 -0.703850 -1.026622 14 1 0 -1.152081 2.445240 0.194902 15 1 0 -0.349350 1.251883 2.247934 16 1 0 -0.348912 -1.256610 2.243890 17 1 0 -1.154833 -2.444171 0.188473 18 1 0 -3.376892 -1.125415 -0.083859 19 1 0 -2.357525 -1.143643 -1.568741 20 1 0 -3.375791 1.133411 -0.092305 21 1 0 -2.347694 1.144750 -1.570783 22 1 0 -0.141852 1.350731 -1.801287 23 1 0 -0.142382 -1.347315 -1.804414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578094 0.8580634 0.6509674 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 468.6171398313 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001736 -0.000350 -0.003443 Ang= 0.44 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) = -0.515029911425E-01 A.U. after 14 cycles NFock= 13 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 -0.000560791 -0.000162120 0.000179572 2 6 -0.000036177 0.000259015 -0.000441616 3 6 -0.000011725 -0.000033121 -0.000020193 4 6 0.000268843 -0.000041816 -0.000032275 5 6 -0.000121457 0.000030146 0.000018847 6 6 0.000466654 -0.000234659 0.000133843 7 6 0.000054198 0.000008518 -0.000046721 8 6 -0.000074368 -0.000113802 0.000071224 9 8 -0.000019034 0.000005631 0.000009043 10 8 0.000066682 0.000050765 -0.000009417 11 8 -0.000112071 -0.000053947 0.000004949 12 6 -0.000137361 0.000118945 0.000215121 13 6 0.000231681 0.000141560 -0.000050102 14 1 -0.000033469 0.000003817 -0.000008819 15 1 0.000007289 -0.000000609 -0.000016086 16 1 -0.000014350 0.000006080 0.000007528 17 1 0.000039975 -0.000005130 0.000027420 18 1 -0.000045715 0.000020006 -0.000039265 19 1 0.000006992 0.000001207 -0.000017789 20 1 0.000031243 -0.000025122 0.000039746 21 1 0.000025042 0.000030242 0.000012173 22 1 -0.000011752 -0.000032899 -0.000077860 23 1 -0.000020328 0.000027294 0.000040676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560791 RMS 0.000134640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516322 RMS 0.000069531 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 15 17 18 21 23 24 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06916 0.00013 0.00321 0.00772 0.00937 Eigenvalues --- 0.00963 0.01081 0.01405 0.01646 0.01960 Eigenvalues --- 0.02162 0.02601 0.02886 0.03172 0.03396 Eigenvalues --- 0.03463 0.03531 0.03606 0.03749 0.03779 Eigenvalues --- 0.03976 0.04071 0.04123 0.04393 0.05099 Eigenvalues --- 0.05845 0.06589 0.06667 0.07042 0.07220 Eigenvalues --- 0.08144 0.10004 0.10068 0.10254 0.10568 Eigenvalues --- 0.11452 0.13502 0.15450 0.15666 0.21055 Eigenvalues --- 0.26358 0.28059 0.29095 0.30723 0.31225 Eigenvalues --- 0.32623 0.33123 0.33204 0.33790 0.33975 Eigenvalues --- 0.34210 0.35260 0.35603 0.35816 0.37025 Eigenvalues --- 0.38334 0.40613 0.46850 0.52775 0.53637 Eigenvalues --- 0.71775 1.20870 1.21892 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D2 D83 1 -0.56920 -0.56631 0.15184 0.13484 0.13413 D85 D1 R5 D32 D7 1 -0.12513 0.12099 -0.11940 -0.11640 -0.11587 RFO step: Lambda0=6.835897494D-08 Lambda=-2.90214804D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03131902 RMS(Int)= 0.00071796 Iteration 2 RMS(Cart)= 0.00085725 RMS(Int)= 0.00017350 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 -0.00046 0.00000 -0.00586 -0.00586 2.62751 R2 2.81794 -0.00052 0.00000 -0.00722 -0.00719 2.81075 R3 4.08784 -0.00012 0.00000 -0.01250 -0.01249 4.07536 R4 2.08305 -0.00003 0.00000 0.00056 0.00056 2.08361 R5 2.64023 -0.00006 0.00000 0.00163 0.00165 2.64188 R6 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R7 2.63289 -0.00014 0.00000 -0.00355 -0.00354 2.62936 R8 2.07991 0.00000 0.00000 -0.00008 -0.00008 2.07983 R9 2.81656 0.00001 0.00000 0.00192 0.00189 2.81845 R10 4.08473 -0.00013 0.00000 0.01755 0.01753 4.10226 R11 2.08318 -0.00003 0.00000 -0.00016 -0.00016 2.08302 R12 2.87769 0.00001 0.00000 0.00181 0.00181 2.87950 R13 2.12812 0.00002 0.00000 -0.00088 -0.00088 2.12724 R14 2.12102 0.00001 0.00000 0.00071 0.00071 2.12173 R15 2.12793 -0.00001 0.00000 0.00093 0.00093 2.12886 R16 2.12114 -0.00001 0.00000 -0.00103 -0.00103 2.12010 R17 2.66236 0.00010 0.00000 0.00098 0.00105 2.66341 R18 2.30653 0.00007 0.00000 0.00004 0.00004 2.30658 R19 2.81397 0.00002 0.00000 0.00165 0.00162 2.81559 R20 2.66241 0.00006 0.00000 0.00080 0.00088 2.66329 R21 2.30652 0.00010 0.00000 0.00003 0.00003 2.30655 R22 2.81417 0.00008 0.00000 0.00092 0.00089 2.81506 R23 2.66226 -0.00016 0.00000 -0.00396 -0.00408 2.65818 R24 2.06516 0.00004 0.00000 0.00106 0.00106 2.06622 R25 2.06535 0.00000 0.00000 -0.00015 -0.00015 2.06520 A1 2.09292 0.00008 0.00000 -0.00655 -0.00692 2.08600 A2 1.68867 -0.00001 0.00000 0.00257 0.00274 1.69141 A3 2.09401 -0.00002 0.00000 0.00107 0.00108 2.09509 A4 1.65371 0.00005 0.00000 0.01756 0.01742 1.67113 A5 2.02942 -0.00007 0.00000 -0.00020 0.00003 2.02945 A6 1.71166 -0.00002 0.00000 -0.00540 -0.00538 1.70628 A7 2.06344 0.00008 0.00000 -0.00174 -0.00194 2.06150 A8 2.10702 -0.00005 0.00000 0.00161 0.00171 2.10873 A9 2.10014 -0.00003 0.00000 0.00011 0.00022 2.10036 A10 2.06360 -0.00010 0.00000 -0.00025 -0.00044 2.06315 A11 2.09992 0.00006 0.00000 0.00069 0.00081 2.10072 A12 2.10704 0.00004 0.00000 -0.00029 -0.00021 2.10683 A13 2.09199 0.00000 0.00000 0.01151 0.01119 2.10319 A14 1.68852 -0.00001 0.00000 -0.00394 -0.00374 1.68478 A15 2.09444 0.00000 0.00000 -0.00441 -0.00445 2.09000 A16 1.65642 0.00003 0.00000 -0.01432 -0.01454 1.64189 A17 2.02913 0.00000 0.00000 -0.00044 -0.00024 2.02889 A18 1.71111 -0.00002 0.00000 0.00126 0.00131 1.71243 A19 1.98260 -0.00014 0.00000 -0.00345 -0.00452 1.97808 A20 1.87471 0.00006 0.00000 0.00790 0.00825 1.88296 A21 1.92124 0.00005 0.00000 -0.00128 -0.00100 1.92025 A22 1.90345 0.00004 0.00000 0.00150 0.00186 1.90531 A23 1.91900 0.00003 0.00000 -0.00191 -0.00164 1.91737 A24 1.85809 -0.00003 0.00000 -0.00245 -0.00261 1.85549 A25 1.98195 0.00006 0.00000 0.00089 -0.00016 1.98179 A26 1.87606 -0.00005 0.00000 -0.00729 -0.00704 1.86902 A27 1.92093 -0.00003 0.00000 0.00427 0.00464 1.92557 A28 1.90398 0.00000 0.00000 -0.00267 -0.00233 1.90164 A29 1.91865 0.00000 0.00000 0.00147 0.00171 1.92036 A30 1.85760 0.00001 0.00000 0.00323 0.00309 1.86069 A31 2.02812 0.00007 0.00000 0.00194 0.00198 2.03011 A32 1.90281 -0.00003 0.00000 -0.00014 -0.00023 1.90258 A33 2.35221 -0.00004 0.00000 -0.00181 -0.00177 2.35044 A34 2.02786 0.00012 0.00000 0.00303 0.00308 2.03093 A35 1.90313 -0.00008 0.00000 -0.00237 -0.00245 1.90068 A36 2.35216 -0.00004 0.00000 -0.00069 -0.00065 2.35151 A37 1.88420 0.00001 0.00000 0.00046 0.00049 1.88469 A38 1.74561 0.00000 0.00000 -0.00815 -0.00802 1.73759 A39 1.87712 -0.00001 0.00000 0.00744 0.00728 1.88439 A40 1.54608 0.00003 0.00000 0.00238 0.00242 1.54850 A41 1.86763 0.00002 0.00000 -0.00113 -0.00110 1.86654 A42 2.10330 -0.00001 0.00000 0.00185 0.00189 2.10518 A43 2.20215 -0.00002 0.00000 -0.00184 -0.00191 2.20024 A44 1.74567 -0.00003 0.00000 0.00846 0.00859 1.75425 A45 1.87830 -0.00002 0.00000 -0.00874 -0.00892 1.86937 A46 1.54777 0.00001 0.00000 -0.00790 -0.00780 1.53997 A47 1.86695 0.00009 0.00000 0.00312 0.00318 1.87013 A48 2.10349 -0.00006 0.00000 -0.00465 -0.00462 2.09887 A49 2.20115 -0.00001 0.00000 0.00594 0.00582 2.20697 D1 0.58707 0.00004 0.00000 0.01291 0.01269 0.59976 D2 -2.72379 0.00004 0.00000 0.01276 0.01264 -2.71114 D3 -1.14883 -0.00004 0.00000 -0.00785 -0.00785 -1.15668 D4 1.82350 -0.00003 0.00000 -0.00799 -0.00790 1.81560 D5 -2.95328 0.00000 0.00000 -0.00333 -0.00347 -2.95674 D6 0.01905 0.00000 0.00000 -0.00347 -0.00352 0.01554 D7 -0.55856 -0.00002 0.00000 -0.06483 -0.06489 -0.62345 D8 1.54913 -0.00002 0.00000 -0.07271 -0.07277 1.47636 D9 -2.71785 -0.00005 0.00000 -0.07068 -0.07061 -2.78846 D10 1.19725 0.00001 0.00000 -0.05253 -0.05265 1.14460 D11 -2.97824 0.00001 0.00000 -0.06040 -0.06054 -3.03878 D12 -0.96204 -0.00001 0.00000 -0.05838 -0.05837 -1.02041 D13 2.96752 0.00001 0.00000 -0.04953 -0.04963 2.91789 D14 -1.20798 0.00001 0.00000 -0.05741 -0.05751 -1.26549 D15 0.80823 -0.00002 0.00000 -0.05538 -0.05535 0.75288 D16 -0.94376 0.00002 0.00000 -0.01452 -0.01451 -0.95827 D17 1.00323 0.00003 0.00000 -0.01675 -0.01675 0.98648 D18 -3.05130 0.00002 0.00000 -0.01623 -0.01628 -3.06757 D19 -3.05414 -0.00007 0.00000 -0.01156 -0.01131 -3.06545 D20 -1.10714 -0.00006 0.00000 -0.01379 -0.01355 -1.12069 D21 1.12151 -0.00007 0.00000 -0.01327 -0.01307 1.10844 D22 1.17973 -0.00001 0.00000 -0.01402 -0.01396 1.16577 D23 3.12672 0.00001 0.00000 -0.01625 -0.01620 3.11052 D24 -0.92781 0.00000 0.00000 -0.01573 -0.01572 -0.94353 D25 -0.00077 0.00001 0.00000 0.01250 0.01254 0.01177 D26 2.97196 0.00001 0.00000 0.01345 0.01356 2.98552 D27 -2.97380 0.00001 0.00000 0.01250 0.01244 -2.96136 D28 -0.00106 0.00001 0.00000 0.01345 0.01346 0.01239 D29 -0.58839 0.00000 0.00000 0.01198 0.01224 -0.57615 D30 1.15040 0.00003 0.00000 -0.00469 -0.00476 1.14565 D31 2.95422 0.00000 0.00000 -0.00679 -0.00665 2.94757 D32 2.72278 -0.00001 0.00000 0.01093 0.01112 2.73390 D33 -1.82161 0.00002 0.00000 -0.00575 -0.00588 -1.82749 D34 -0.01780 -0.00001 0.00000 -0.00784 -0.00777 -0.02557 D35 0.56575 0.00000 0.00000 -0.06412 -0.06411 0.50163 D36 -1.54075 0.00000 0.00000 -0.06934 -0.06934 -1.61009 D37 2.72622 -0.00002 0.00000 -0.07014 -0.07030 2.65592 D38 -1.19134 -0.00001 0.00000 -0.05316 -0.05301 -1.24435 D39 2.98534 -0.00001 0.00000 -0.05838 -0.05824 2.92711 D40 0.96913 -0.00002 0.00000 -0.05919 -0.05920 0.90993 D41 -2.96235 0.00000 0.00000 -0.04705 -0.04691 -3.00926 D42 1.21434 0.00000 0.00000 -0.05226 -0.05214 1.16220 D43 -0.80187 -0.00002 0.00000 -0.05307 -0.05310 -0.85498 D44 0.94247 0.00006 0.00000 -0.01588 -0.01590 0.92657 D45 -1.00417 -0.00001 0.00000 -0.02002 -0.02004 -1.02421 D46 3.05054 0.00001 0.00000 -0.02147 -0.02148 3.02906 D47 3.05239 0.00007 0.00000 -0.00751 -0.00776 3.04464 D48 1.10575 0.00000 0.00000 -0.01165 -0.01190 1.09386 D49 -1.12273 0.00001 0.00000 -0.01310 -0.01333 -1.13606 D50 -1.18131 0.00007 0.00000 -0.01065 -0.01071 -1.19201 D51 -3.12795 0.00000 0.00000 -0.01480 -0.01485 3.14039 D52 0.92675 0.00001 0.00000 -0.01625 -0.01628 0.91047 D53 -0.00473 0.00000 0.00000 0.08468 0.08460 0.07987 D54 -2.09663 0.00002 0.00000 0.09524 0.09524 -2.00139 D55 2.15581 0.00000 0.00000 0.09206 0.09190 2.24771 D56 2.08552 0.00000 0.00000 0.09352 0.09343 2.17895 D57 -0.00638 0.00002 0.00000 0.10408 0.10407 0.09769 D58 -2.03713 0.00001 0.00000 0.10090 0.10073 -1.93640 D59 -2.16642 0.00000 0.00000 0.09036 0.09043 -2.07599 D60 2.02486 0.00002 0.00000 0.10092 0.10108 2.12594 D61 -0.00589 0.00001 0.00000 0.09773 0.09773 0.09184 D62 -3.12418 -0.00001 0.00000 0.00926 0.00924 -3.11494 D63 0.00910 0.00000 0.00000 0.00752 0.00750 0.01660 D64 1.94872 -0.00001 0.00000 -0.00606 -0.00615 1.94257 D65 -0.00566 -0.00001 0.00000 -0.01056 -0.01054 -0.01620 D66 -2.68866 0.00001 0.00000 -0.00776 -0.00773 -2.69639 D67 -1.20339 0.00000 0.00000 -0.00823 -0.00831 -1.21170 D68 3.12542 0.00000 0.00000 -0.01273 -0.01270 3.11271 D69 0.44242 0.00002 0.00000 -0.00993 -0.00990 0.43252 D70 3.12491 0.00000 0.00000 -0.00382 -0.00381 3.12110 D71 -0.00903 0.00000 0.00000 -0.00182 -0.00181 -0.01085 D72 -1.94999 0.00001 0.00000 0.00036 0.00046 -1.94953 D73 0.00549 -0.00001 0.00000 -0.00481 -0.00483 0.00066 D74 2.68531 0.00003 0.00000 0.00562 0.00555 2.69086 D75 1.20127 0.00001 0.00000 0.00286 0.00296 1.20423 D76 -3.12644 -0.00001 0.00000 -0.00231 -0.00233 -3.12876 D77 -0.44662 0.00003 0.00000 0.00812 0.00805 -0.43857 D78 0.00037 -0.00001 0.00000 0.02292 0.02290 0.02327 D79 -1.86230 0.00001 0.00000 0.01567 0.01560 -1.84671 D80 1.77437 -0.00002 0.00000 0.00818 0.00803 1.78241 D81 1.86278 -0.00001 0.00000 0.01633 0.01639 1.87917 D82 0.00010 0.00001 0.00000 0.00908 0.00909 0.00919 D83 -2.64640 -0.00002 0.00000 0.00159 0.00152 -2.64488 D84 -1.77091 -0.00002 0.00000 0.01460 0.01469 -1.75621 D85 2.64960 -0.00001 0.00000 0.00735 0.00739 2.65699 D86 0.00310 -0.00003 0.00000 -0.00014 -0.00017 0.00292 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.169947 0.001800 NO RMS Displacement 0.031331 0.001200 NO Predicted change in Energy=-1.676134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984324 1.290321 0.178741 2 6 0 0.883352 0.608328 1.386197 3 6 0 -0.339310 0.009813 1.704539 4 6 0 -1.382222 0.117458 0.789812 5 6 0 -1.523089 1.336633 -0.057672 6 6 0 -0.195847 2.026564 -0.348003 7 6 0 1.853438 -1.283095 -0.569510 8 6 0 -0.116182 -2.298037 -0.031143 9 8 0 1.285097 -2.394848 0.084284 10 8 0 3.072772 -1.230449 -0.586547 11 8 0 -0.764978 -3.203611 0.467654 12 6 0 0.760352 -0.425734 -1.108060 13 6 0 -0.453882 -1.056787 -0.782383 14 1 0 1.970061 1.622810 -0.186630 15 1 0 1.777019 0.405636 1.995810 16 1 0 -0.421210 -0.659811 2.574143 17 1 0 -2.291336 -0.491553 0.922702 18 1 0 -2.203060 2.054755 0.480011 19 1 0 -2.037061 1.077424 -1.021653 20 1 0 -0.197014 3.042172 0.139481 21 1 0 -0.086324 2.200368 -1.450944 22 1 0 0.936453 0.226552 -1.967729 23 1 0 -1.391146 -0.988562 -1.340254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390417 0.000000 3 C 2.391604 1.398022 0.000000 4 C 2.711006 2.393629 1.391395 0.000000 5 C 2.518959 2.899335 2.503432 1.491462 0.000000 6 C 1.487385 2.486667 2.881110 2.519285 1.523768 7 C 2.817394 2.888484 3.413365 3.778731 4.304171 8 C 3.759185 3.384506 2.896299 2.848059 3.897552 9 O 3.698629 3.297794 3.323600 3.731493 4.672259 10 O 3.361780 3.473670 4.292975 4.853678 5.290704 11 O 4.831041 4.253422 3.469463 3.393269 4.632981 12 C 2.156587 2.702912 3.051176 2.913349 3.069748 13 C 2.915667 3.043607 2.708421 2.170821 2.719718 14 H 1.102598 2.164231 3.392857 3.802279 3.507224 15 H 2.170892 1.100615 2.172640 3.393860 3.996781 16 H 3.393596 2.172850 1.100597 2.170606 3.482295 17 H 3.802433 3.391638 2.161722 1.102289 2.212148 18 H 3.291586 3.526934 3.025694 2.126704 1.125684 19 H 3.258073 3.814002 3.384417 2.152151 1.122772 20 H 2.113311 2.940253 3.415386 3.222050 2.169380 21 H 2.151824 3.394736 3.849625 3.322477 2.179802 22 H 2.396087 3.376003 3.893598 3.604468 3.306046 23 H 3.625398 3.893191 3.372518 2.400112 2.658750 6 7 8 9 10 6 C 0.000000 7 C 3.899036 0.000000 8 C 4.336925 2.280208 0.000000 9 O 4.682836 1.409416 1.409353 0.000000 10 O 4.620488 1.220588 3.408466 2.236430 0.000000 11 O 5.323903 3.408841 1.220574 2.236935 4.442188 12 C 2.739666 1.489947 2.331004 2.361028 2.503363 13 C 3.124472 2.328144 1.489665 2.359145 3.536353 14 H 2.209121 2.933339 4.444055 4.084623 3.084962 15 H 3.465987 3.072218 3.873318 3.426168 3.320289 16 H 3.975718 3.930021 3.092626 3.481556 4.745893 17 H 3.513784 4.475756 2.984041 4.137191 5.621161 18 H 2.171476 5.357044 4.854188 5.667698 6.305911 19 H 2.178243 4.573015 4.008070 4.931177 5.623699 20 H 1.126544 4.838901 5.343545 5.635680 5.428988 21 H 1.121911 4.083395 4.717242 5.035248 4.743161 22 H 2.673137 2.252757 3.351411 3.347245 2.931616 23 H 3.391797 3.347854 2.248118 3.342039 4.533558 11 12 13 14 15 11 O 0.000000 12 C 3.539225 0.000000 13 C 2.503643 1.406648 0.000000 14 H 5.585953 2.551266 3.662057 0.000000 15 H 4.671582 3.370282 3.851488 2.506356 0.000000 16 H 3.320600 3.874210 3.380078 4.307018 2.510351 17 H 3.145171 3.666214 2.569639 4.884736 4.302095 18 H 5.451481 4.178111 3.786154 4.248050 4.567086 19 H 4.707812 3.176865 2.668064 4.129375 4.909541 20 H 6.280135 3.807792 4.209190 2.610968 3.780752 21 H 5.774477 2.780439 3.345315 2.482092 4.309666 22 H 4.537839 1.093398 2.232719 2.488010 4.055646 23 H 2.926955 2.235986 1.092859 4.409969 4.807326 16 17 18 19 20 16 H 0.000000 17 H 2.500588 0.000000 18 H 3.863839 2.586011 0.000000 19 H 4.307982 2.511347 1.799369 0.000000 20 H 4.436500 4.181726 2.261675 2.931593 0.000000 21 H 4.949151 4.212210 2.868861 2.291434 1.802869 22 H 4.822602 4.391911 4.380674 3.234320 3.694969 23 H 4.046154 2.485625 3.637905 2.187924 4.456723 21 22 23 21 H 0.000000 22 H 2.282343 0.000000 23 H 3.447330 2.699619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293238 1.348425 0.310279 2 6 0 -0.838229 0.677655 1.440011 3 6 0 -0.857087 -0.720193 1.428476 4 6 0 -1.316334 -1.362343 0.282738 5 6 0 -2.391584 -0.749166 -0.549314 6 6 0 -2.412428 0.772997 -0.482570 7 6 0 1.461532 1.144577 -0.244157 8 6 0 1.474331 -1.135590 -0.239003 9 8 0 2.153395 0.009354 0.223870 10 8 0 1.940609 2.228648 0.047581 11 8 0 1.961084 -2.213467 0.062747 12 6 0 0.272199 0.700706 -1.024162 13 6 0 0.285488 -0.705875 -1.027102 14 1 0 -1.133086 2.434850 0.211508 15 1 0 -0.329129 1.220144 2.251107 16 1 0 -0.373137 -1.289778 2.236361 17 1 0 -1.173360 -2.449549 0.170566 18 1 0 -3.379557 -1.148558 -0.186600 19 1 0 -2.289227 -1.082750 -1.616488 20 1 0 -3.370613 1.104686 0.008311 21 1 0 -2.417387 1.203010 -1.518788 22 1 0 -0.156583 1.341984 -1.799035 23 1 0 -0.126535 -1.357466 -1.801703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579822 0.8577858 0.6505999 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 468.6238206464 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003053 0.000208 -0.001169 Ang= -0.38 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) = -0.513669328423E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.002707736 0.001516489 -0.000590009 2 6 0.000302216 -0.001555518 0.002490997 3 6 -0.000049060 0.000279857 0.000244354 4 6 -0.001345077 0.000452951 -0.000161823 5 6 0.000813379 -0.000443329 0.000187808 6 6 -0.002364679 0.001003683 -0.000876104 7 6 -0.000199608 -0.000035152 0.000108780 8 6 0.000379645 0.000696341 -0.000336044 9 8 0.000115279 -0.000015010 -0.000196449 10 8 -0.000300645 -0.000158373 0.000261886 11 8 0.000524336 0.000217679 -0.000055133 12 6 0.000444237 -0.000931783 -0.001204226 13 6 -0.000916644 -0.000991764 0.000136026 14 1 0.000156645 -0.000028860 0.000019856 15 1 -0.000013818 -0.000109383 0.000089979 16 1 0.000121336 -0.000108355 -0.000052065 17 1 -0.000273426 0.000123764 -0.000225226 18 1 0.000265835 -0.000175428 0.000363659 19 1 -0.000224314 0.000100567 0.000157210 20 1 -0.000135780 0.000291477 -0.000422156 21 1 -0.000097573 -0.000240270 -0.000118625 22 1 0.000020284 0.000002321 0.000289682 23 1 0.000069696 0.000108095 -0.000112377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707736 RMS 0.000720934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671654 RMS 0.000381554 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 17 18 21 23 24 25 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06861 0.00129 0.00375 0.00744 0.00910 Eigenvalues --- 0.00984 0.01081 0.01398 0.01650 0.01956 Eigenvalues --- 0.02158 0.02589 0.02880 0.03169 0.03405 Eigenvalues --- 0.03463 0.03552 0.03609 0.03754 0.03784 Eigenvalues --- 0.03984 0.04063 0.04122 0.04397 0.05134 Eigenvalues --- 0.05850 0.06587 0.06670 0.07048 0.07272 Eigenvalues --- 0.08135 0.10006 0.10068 0.10258 0.10589 Eigenvalues --- 0.11479 0.13516 0.15463 0.15678 0.21146 Eigenvalues --- 0.26375 0.28115 0.29296 0.30757 0.31240 Eigenvalues --- 0.32631 0.33123 0.33204 0.33795 0.33975 Eigenvalues --- 0.34218 0.35264 0.35608 0.35820 0.37088 Eigenvalues --- 0.38418 0.40671 0.47133 0.52824 0.53790 Eigenvalues --- 0.71864 1.20872 1.21919 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 -0.57167 -0.56540 0.15144 0.13686 0.13195 D85 D77 R5 D1 D74 1 -0.12320 -0.12156 -0.11975 0.11922 -0.11718 RFO step: Lambda0=6.698325689D-06 Lambda=-2.54984443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02497499 RMS(Int)= 0.00046309 Iteration 2 RMS(Cart)= 0.00055129 RMS(Int)= 0.00011271 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62751 0.00267 0.00000 0.00508 0.00508 2.63258 R2 2.81075 0.00261 0.00000 0.00586 0.00588 2.81663 R3 4.07536 0.00097 0.00000 0.01041 0.01043 4.08578 R4 2.08361 0.00012 0.00000 -0.00049 -0.00049 2.08312 R5 2.64188 0.00032 0.00000 -0.00144 -0.00143 2.64045 R6 2.07986 0.00006 0.00000 0.00001 0.00001 2.07987 R7 2.62936 0.00083 0.00000 0.00308 0.00309 2.63244 R8 2.07983 0.00002 0.00000 0.00009 0.00009 2.07991 R9 2.81845 -0.00045 0.00000 -0.00175 -0.00176 2.81669 R10 4.10226 0.00076 0.00000 -0.01557 -0.01559 4.08667 R11 2.08302 0.00013 0.00000 0.00018 0.00018 2.08321 R12 2.87950 -0.00004 0.00000 -0.00155 -0.00155 2.87795 R13 2.12724 -0.00010 0.00000 0.00072 0.00072 2.12796 R14 2.12173 -0.00006 0.00000 -0.00053 -0.00053 2.12120 R15 2.12886 0.00008 0.00000 -0.00072 -0.00072 2.12814 R16 2.12010 0.00007 0.00000 0.00085 0.00085 2.12095 R17 2.66341 -0.00056 0.00000 -0.00091 -0.00086 2.66255 R18 2.30658 -0.00031 0.00000 -0.00002 -0.00002 2.30655 R19 2.81559 -0.00014 0.00000 -0.00140 -0.00142 2.81417 R20 2.66329 -0.00024 0.00000 -0.00081 -0.00076 2.66253 R21 2.30655 -0.00046 0.00000 -0.00002 -0.00002 2.30653 R22 2.81506 -0.00047 0.00000 -0.00071 -0.00073 2.81433 R23 2.65818 0.00060 0.00000 0.00359 0.00352 2.66170 R24 2.06622 -0.00022 0.00000 -0.00090 -0.00090 2.06532 R25 2.06520 0.00000 0.00000 0.00014 0.00014 2.06535 A1 2.08600 -0.00030 0.00000 0.00598 0.00573 2.09173 A2 1.69141 0.00005 0.00000 -0.00238 -0.00226 1.68915 A3 2.09509 0.00007 0.00000 -0.00088 -0.00087 2.09422 A4 1.67113 -0.00035 0.00000 -0.01430 -0.01438 1.65675 A5 2.02945 0.00032 0.00000 -0.00005 0.00009 2.02954 A6 1.70628 0.00006 0.00000 0.00403 0.00405 1.71033 A7 2.06150 -0.00056 0.00000 0.00164 0.00151 2.06301 A8 2.10873 0.00039 0.00000 -0.00145 -0.00139 2.10735 A9 2.10036 0.00016 0.00000 -0.00024 -0.00017 2.10019 A10 2.06315 0.00050 0.00000 0.00047 0.00035 2.06350 A11 2.10072 -0.00034 0.00000 -0.00074 -0.00067 2.10006 A12 2.10683 -0.00017 0.00000 0.00009 0.00014 2.10698 A13 2.10319 0.00005 0.00000 -0.00883 -0.00903 2.09416 A14 1.68478 0.00007 0.00000 0.00290 0.00304 1.68782 A15 2.09000 0.00001 0.00000 0.00378 0.00375 2.09375 A16 1.64189 -0.00014 0.00000 0.01236 0.01221 1.65410 A17 2.02889 -0.00007 0.00000 -0.00039 -0.00027 2.02862 A18 1.71243 0.00008 0.00000 -0.00075 -0.00072 1.71171 A19 1.97808 0.00084 0.00000 0.00473 0.00404 1.98212 A20 1.88296 -0.00036 0.00000 -0.00703 -0.00680 1.87616 A21 1.92025 -0.00034 0.00000 0.00043 0.00062 1.92086 A22 1.90531 -0.00020 0.00000 -0.00167 -0.00143 1.90387 A23 1.91737 -0.00016 0.00000 0.00110 0.00128 1.91864 A24 1.85549 0.00018 0.00000 0.00211 0.00200 1.85749 A25 1.98179 -0.00045 0.00000 0.00075 0.00008 1.98187 A26 1.86902 0.00026 0.00000 0.00559 0.00575 1.87477 A27 1.92557 0.00022 0.00000 -0.00393 -0.00370 1.92187 A28 1.90164 0.00005 0.00000 0.00174 0.00196 1.90360 A29 1.92036 0.00007 0.00000 -0.00148 -0.00133 1.91903 A30 1.86069 -0.00013 0.00000 -0.00260 -0.00269 1.85799 A31 2.03011 -0.00034 0.00000 -0.00169 -0.00167 2.02844 A32 1.90258 0.00008 0.00000 0.00017 0.00011 1.90269 A33 2.35044 0.00026 0.00000 0.00155 0.00158 2.35202 A34 2.03093 -0.00058 0.00000 -0.00254 -0.00251 2.02842 A35 1.90068 0.00039 0.00000 0.00211 0.00206 1.90274 A36 2.35151 0.00019 0.00000 0.00044 0.00047 2.35198 A37 1.88469 -0.00005 0.00000 -0.00035 -0.00033 1.88435 A38 1.73759 -0.00005 0.00000 0.00550 0.00558 1.74317 A39 1.88439 0.00003 0.00000 -0.00558 -0.00569 1.87870 A40 1.54850 -0.00009 0.00000 -0.00132 -0.00130 1.54720 A41 1.86654 0.00000 0.00000 0.00100 0.00102 1.86756 A42 2.10518 0.00004 0.00000 -0.00141 -0.00138 2.10380 A43 2.20024 0.00002 0.00000 0.00127 0.00123 2.20147 A44 1.75425 0.00017 0.00000 -0.00600 -0.00592 1.74833 A45 1.86937 0.00015 0.00000 0.00718 0.00707 1.87644 A46 1.53997 -0.00010 0.00000 0.00614 0.00620 1.54617 A47 1.87013 -0.00042 0.00000 -0.00278 -0.00275 1.86738 A48 2.09887 0.00036 0.00000 0.00389 0.00390 2.10277 A49 2.20697 -0.00001 0.00000 -0.00493 -0.00501 2.20196 D1 0.59976 -0.00027 0.00000 -0.01017 -0.01032 0.58944 D2 -2.71114 -0.00032 0.00000 -0.01057 -0.01064 -2.72178 D3 -1.15668 0.00017 0.00000 0.00663 0.00662 -1.15006 D4 1.81560 0.00013 0.00000 0.00624 0.00630 1.82190 D5 -2.95674 0.00004 0.00000 0.00356 0.00347 -2.95328 D6 0.01554 0.00000 0.00000 0.00317 0.00314 0.01868 D7 -0.62345 0.00025 0.00000 0.05226 0.05221 -0.57124 D8 1.47636 0.00023 0.00000 0.05872 0.05868 1.53503 D9 -2.78846 0.00033 0.00000 0.05671 0.05676 -2.73170 D10 1.14460 0.00004 0.00000 0.04223 0.04213 1.18673 D11 -3.03878 0.00001 0.00000 0.04869 0.04860 -2.99018 D12 -1.02041 0.00012 0.00000 0.04668 0.04668 -0.97373 D13 2.91789 0.00000 0.00000 0.03929 0.03921 2.95710 D14 -1.26549 -0.00003 0.00000 0.04574 0.04568 -1.21981 D15 0.75288 0.00007 0.00000 0.04374 0.04376 0.79664 D16 -0.95827 -0.00007 0.00000 0.01080 0.01081 -0.94746 D17 0.98648 -0.00009 0.00000 0.01246 0.01246 0.99894 D18 -3.06757 -0.00009 0.00000 0.01207 0.01203 -3.05554 D19 -3.06545 0.00029 0.00000 0.00799 0.00816 -3.05729 D20 -1.12069 0.00028 0.00000 0.00965 0.00981 -1.11088 D21 1.10844 0.00028 0.00000 0.00926 0.00938 1.11782 D22 1.16577 0.00003 0.00000 0.01025 0.01029 1.17606 D23 3.11052 0.00001 0.00000 0.01191 0.01195 3.12247 D24 -0.94353 0.00001 0.00000 0.01152 0.01152 -0.93201 D25 0.01177 -0.00003 0.00000 -0.00982 -0.00979 0.00198 D26 2.98552 -0.00007 0.00000 -0.01099 -0.01092 2.97460 D27 -2.96136 -0.00001 0.00000 -0.00930 -0.00934 -2.97070 D28 0.01239 -0.00006 0.00000 -0.01048 -0.01047 0.00192 D29 -0.57615 0.00000 0.00000 -0.01033 -0.01015 -0.58630 D30 1.14565 -0.00011 0.00000 0.00420 0.00416 1.14981 D31 2.94757 0.00004 0.00000 0.00605 0.00615 2.95371 D32 2.73390 0.00006 0.00000 -0.00907 -0.00894 2.72496 D33 -1.82749 -0.00005 0.00000 0.00547 0.00538 -1.82211 D34 -0.02557 0.00010 0.00000 0.00732 0.00736 -0.01821 D35 0.50163 0.00005 0.00000 0.05174 0.05174 0.55337 D36 -1.61009 0.00002 0.00000 0.05573 0.05573 -1.55436 D37 2.65592 0.00020 0.00000 0.05692 0.05681 2.71273 D38 -1.24435 0.00004 0.00000 0.04234 0.04244 -1.20192 D39 2.92711 0.00001 0.00000 0.04633 0.04642 2.97353 D40 0.90993 0.00019 0.00000 0.04752 0.04751 0.95744 D41 -3.00926 0.00003 0.00000 0.03687 0.03697 -2.97229 D42 1.16220 0.00000 0.00000 0.04086 0.04095 1.20315 D43 -0.85498 0.00018 0.00000 0.04205 0.04204 -0.81294 D44 0.92657 -0.00038 0.00000 0.01185 0.01183 0.93840 D45 -1.02421 -0.00003 0.00000 0.01501 0.01499 -1.00922 D46 3.02906 -0.00002 0.00000 0.01658 0.01657 3.04563 D47 3.04464 -0.00034 0.00000 0.00549 0.00533 3.04997 D48 1.09386 0.00001 0.00000 0.00866 0.00850 1.10236 D49 -1.13606 0.00003 0.00000 0.01023 0.01008 -1.12599 D50 -1.19201 -0.00043 0.00000 0.00742 0.00739 -1.18463 D51 3.14039 -0.00008 0.00000 0.01058 0.01055 -3.13224 D52 0.91047 -0.00006 0.00000 0.01215 0.01213 0.92260 D53 0.07987 -0.00009 0.00000 -0.06804 -0.06808 0.01179 D54 -2.00139 -0.00018 0.00000 -0.07678 -0.07678 -2.07816 D55 2.24771 -0.00008 0.00000 -0.07381 -0.07391 2.17380 D56 2.17895 -0.00014 0.00000 -0.07504 -0.07509 2.10386 D57 0.09769 -0.00022 0.00000 -0.08378 -0.08378 0.01391 D58 -1.93640 -0.00013 0.00000 -0.08081 -0.08092 -2.01732 D59 -2.07599 -0.00013 0.00000 -0.07284 -0.07278 -2.14877 D60 2.12594 -0.00022 0.00000 -0.08158 -0.08148 2.04446 D61 0.09184 -0.00012 0.00000 -0.07861 -0.07861 0.01323 D62 -3.11494 -0.00006 0.00000 -0.00900 -0.00901 -3.12395 D63 0.01660 -0.00006 0.00000 -0.00684 -0.00685 0.00974 D64 1.94257 0.00012 0.00000 0.00581 0.00575 1.94832 D65 -0.01620 0.00011 0.00000 0.00940 0.00941 -0.00679 D66 -2.69639 -0.00001 0.00000 0.00728 0.00730 -2.68910 D67 -1.21170 0.00011 0.00000 0.00850 0.00845 -1.20325 D68 3.11271 0.00010 0.00000 0.01209 0.01211 3.12482 D69 0.43252 -0.00002 0.00000 0.00997 0.00999 0.44252 D70 3.12110 0.00000 0.00000 0.00325 0.00326 3.12435 D71 -0.01085 0.00000 0.00000 0.00187 0.00187 -0.00898 D72 -1.94953 -0.00003 0.00000 -0.00046 -0.00040 -1.94994 D73 0.00066 0.00007 0.00000 0.00407 0.00406 0.00472 D74 2.69086 -0.00009 0.00000 -0.00500 -0.00505 2.68581 D75 1.20423 -0.00003 0.00000 -0.00219 -0.00213 1.20210 D76 -3.12876 0.00007 0.00000 0.00234 0.00233 -3.12644 D77 -0.43857 -0.00010 0.00000 -0.00673 -0.00678 -0.44535 D78 0.02327 0.00002 0.00000 -0.01723 -0.01724 0.00603 D79 -1.84671 -0.00006 0.00000 -0.01231 -0.01235 -1.85906 D80 1.78241 0.00001 0.00000 -0.00552 -0.00561 1.77680 D81 1.87917 -0.00003 0.00000 -0.01289 -0.01285 1.86632 D82 0.00919 -0.00011 0.00000 -0.00797 -0.00797 0.00123 D83 -2.64488 -0.00004 0.00000 -0.00118 -0.00123 -2.64611 D84 -1.75621 0.00011 0.00000 -0.01155 -0.01149 -1.76770 D85 2.65699 0.00002 0.00000 -0.00663 -0.00660 2.65040 D86 0.00292 0.00009 0.00000 0.00016 0.00014 0.00306 Item Value Threshold Converged? Maximum Force 0.002672 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.136561 0.001800 NO RMS Displacement 0.024956 0.001200 NO Predicted change in Energy=-1.369828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983386 1.299433 0.182753 2 6 0 0.880930 0.614444 1.391483 3 6 0 -0.335773 0.001672 1.702124 4 6 0 -1.379458 0.106806 0.785501 5 6 0 -1.527651 1.341464 -0.036290 6 6 0 -0.202631 2.015532 -0.366925 7 6 0 1.856418 -1.286439 -0.557510 8 6 0 -0.122397 -2.294081 -0.043819 9 8 0 1.276895 -2.399963 0.082327 10 8 0 3.075996 -1.237181 -0.554726 11 8 0 -0.778069 -3.199508 0.446151 12 6 0 0.773366 -0.423914 -1.105913 13 6 0 -0.449503 -1.047084 -0.789443 14 1 0 1.968602 1.639875 -0.175861 15 1 0 1.773177 0.422002 2.006483 16 1 0 -0.411817 -0.676868 2.565384 17 1 0 -2.286831 -0.506405 0.911592 18 1 0 -2.171212 2.059802 0.544959 19 1 0 -2.085528 1.109569 -0.982323 20 1 0 -0.200054 3.054645 0.067215 21 1 0 -0.100518 2.135020 -1.478224 22 1 0 0.962183 0.226724 -1.963524 23 1 0 -1.379307 -0.969197 -1.358570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393103 0.000000 3 C 2.394338 1.397267 0.000000 4 C 2.714534 2.394632 1.393029 0.000000 5 C 2.520923 2.892811 2.497539 1.490530 0.000000 6 C 1.490497 2.495827 2.890385 2.521159 1.522946 7 C 2.827880 2.891973 3.401599 3.770371 4.316186 8 C 3.766621 3.395037 2.892115 2.834119 3.897689 9 O 3.712379 3.310185 3.315462 3.719483 4.677373 10 O 3.370060 3.469086 4.274143 4.842889 5.302051 11 O 4.838654 4.265226 3.467080 3.377652 4.627639 12 C 2.162104 2.706796 3.048998 2.914405 3.091170 13 C 2.916243 3.047485 2.705685 2.162573 2.726683 14 H 1.102341 2.165896 3.394213 3.805788 3.511740 15 H 2.172475 1.100619 2.171861 3.395475 3.989210 16 H 3.395480 2.171802 1.100643 2.172201 3.476702 17 H 3.806123 3.394305 2.165574 1.102385 2.211211 18 H 3.265094 3.481555 2.990613 2.121067 1.126068 19 H 3.288112 3.831445 3.390477 2.151574 1.122488 20 H 2.120059 2.979394 3.465832 3.255254 2.169843 21 H 2.152184 3.392729 3.836813 3.297542 2.178443 22 H 2.399513 3.378314 3.895166 3.613143 3.340083 23 H 3.620038 3.896073 3.376300 2.398921 2.666381 6 7 8 9 10 6 C 0.000000 7 C 3.896026 0.000000 8 C 4.322453 2.279239 0.000000 9 O 4.678399 1.408962 1.408951 0.000000 10 O 4.622208 1.220575 3.407019 2.234874 0.000000 11 O 5.309319 3.407006 1.220563 2.234841 4.439177 12 C 2.729391 1.489193 2.329798 2.360132 2.503461 13 C 3.101465 2.329882 1.489280 2.360236 3.538413 14 H 2.211759 2.953228 4.457098 4.106751 3.106012 15 H 3.475085 3.082168 3.895388 3.451400 3.318134 16 H 3.986378 3.907548 3.083356 3.462134 4.713159 17 H 3.512643 4.464664 2.965362 4.119877 5.607498 18 H 2.169977 5.351127 4.847741 5.656232 6.293853 19 H 2.178252 4.632521 4.039741 4.975558 5.686070 20 H 1.126161 4.844003 5.350442 5.651049 5.434987 21 H 1.122359 4.047677 4.655634 4.989855 4.723857 22 H 2.665663 2.250820 3.349036 3.344253 2.931882 23 H 3.358056 3.348470 2.250268 3.343453 4.535163 11 12 13 14 15 11 O 0.000000 12 C 3.538329 0.000000 13 C 2.503513 1.408510 0.000000 14 H 5.599172 2.559846 3.666532 0.000000 15 H 4.696682 3.376715 3.862087 2.506797 0.000000 16 H 3.314966 3.866143 3.375402 4.306752 2.508801 17 H 3.121827 3.666324 2.561567 4.888536 4.306320 18 H 5.441594 4.191033 3.794423 4.223029 4.514049 19 H 4.724207 3.246554 2.713841 4.167442 4.929027 20 H 6.292227 3.797914 4.197650 2.600717 3.819058 21 H 5.711347 2.729548 3.274445 2.494509 4.311420 22 H 4.535866 1.092922 2.234706 2.491108 4.056698 23 H 2.931346 2.234987 1.092935 4.406195 4.816344 16 17 18 19 20 16 H 0.000000 17 H 2.505946 0.000000 18 H 3.829745 2.594842 0.000000 19 H 4.310324 2.497761 1.800798 0.000000 20 H 4.495540 4.212919 2.259074 2.905144 0.000000 21 H 4.935016 4.179510 2.895979 2.288609 1.801111 22 H 4.818232 4.399985 4.412576 3.321252 3.670401 23 H 4.052025 2.488255 3.664065 2.227460 4.428861 21 22 23 21 H 0.000000 22 H 2.237509 0.000000 23 H 3.359432 2.697920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301100 1.355749 0.301174 2 6 0 -0.844138 0.692787 1.438013 3 6 0 -0.847816 -0.704469 1.433822 4 6 0 -1.305843 -1.358767 0.292492 5 6 0 -2.400502 -0.758320 -0.521674 6 6 0 -2.403269 0.764575 -0.509577 7 6 0 1.465428 1.140852 -0.243846 8 6 0 1.468562 -1.138384 -0.242614 9 8 0 2.154830 0.002423 0.218622 10 8 0 1.946606 2.221653 0.056392 11 8 0 1.952476 -2.217519 0.059163 12 6 0 0.276110 0.703414 -1.026065 13 6 0 0.278558 -0.705093 -1.026261 14 1 0 -1.148284 2.442593 0.198343 15 1 0 -0.344677 1.244868 2.248635 16 1 0 -0.352785 -1.263911 2.242143 17 1 0 -1.158458 -2.445913 0.184590 18 1 0 -3.377180 -1.131598 -0.103592 19 1 0 -2.343915 -1.132462 -1.578460 20 1 0 -3.375507 1.127254 -0.072020 21 1 0 -2.362034 1.156006 -1.560658 22 1 0 -0.145805 1.347277 -1.801891 23 1 0 -0.138596 -1.350633 -1.803287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578483 0.8580912 0.6509333 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 468.6228796329 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002475 -0.000217 0.000645 Ang= 0.29 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) = -0.515025867654E-01 A.U. after 14 cycles NFock= 13 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 -0.000005529 0.000006887 0.000028325 2 6 -0.000023428 -0.000044419 -0.000002379 3 6 0.000012750 0.000030451 0.000011761 4 6 0.000017009 -0.000035724 -0.000013055 5 6 -0.000015975 0.000008805 -0.000016195 6 6 0.000001177 -0.000000467 -0.000004908 7 6 -0.000012726 0.000008039 0.000000531 8 6 -0.000013430 0.000004920 -0.000013762 9 8 0.000004248 -0.000011790 0.000000900 10 8 -0.000001725 -0.000001507 0.000003904 11 8 0.000009218 0.000002040 0.000003690 12 6 -0.000007589 0.000008744 -0.000004974 13 6 0.000013092 0.000013155 0.000009066 14 1 0.000006342 0.000017653 0.000013073 15 1 -0.000002640 0.000005073 0.000004648 16 1 0.000001499 -0.000000497 -0.000002908 17 1 0.000011973 -0.000008691 -0.000004866 18 1 0.000020438 -0.000004299 0.000033937 19 1 -0.000034939 0.000020359 0.000010379 20 1 0.000002695 0.000020516 -0.000041657 21 1 0.000011443 -0.000040862 -0.000007729 22 1 0.000004878 -0.000007360 -0.000001196 23 1 0.000001221 0.000008975 -0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044419 RMS 0.000015636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027589 RMS 0.000007987 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 15 17 18 21 23 24 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06641 0.00089 0.00258 0.00711 0.00883 Eigenvalues --- 0.00990 0.01090 0.01364 0.01602 0.01934 Eigenvalues --- 0.02181 0.02581 0.02886 0.03149 0.03420 Eigenvalues --- 0.03456 0.03546 0.03603 0.03755 0.03792 Eigenvalues --- 0.03953 0.04071 0.04112 0.04401 0.05117 Eigenvalues --- 0.05839 0.06587 0.06680 0.07055 0.07254 Eigenvalues --- 0.08167 0.10003 0.10065 0.10263 0.10591 Eigenvalues --- 0.11516 0.13519 0.15472 0.15693 0.21152 Eigenvalues --- 0.26375 0.28101 0.29508 0.30754 0.31240 Eigenvalues --- 0.32647 0.33124 0.33206 0.33839 0.34007 Eigenvalues --- 0.34231 0.35274 0.35629 0.35826 0.37204 Eigenvalues --- 0.38525 0.40727 0.47331 0.52932 0.53934 Eigenvalues --- 0.71943 1.20872 1.21929 Eigenvectors required to have negative eigenvalues: R3 R10 R23 D83 D2 1 0.56663 0.56643 -0.14999 -0.13459 -0.13034 D85 D77 R5 D1 D74 1 0.12439 0.12409 0.12129 -0.11989 0.11862 RFO step: Lambda0=1.388377247D-09 Lambda=-5.30769930D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710778 RMS(Int)= 0.00002333 Iteration 2 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00001 0.00000 -0.00058 -0.00058 2.63200 R2 2.81663 0.00000 0.00000 -0.00010 -0.00010 2.81653 R3 4.08578 0.00000 0.00000 0.00002 0.00002 4.08580 R4 2.08312 0.00001 0.00000 0.00008 0.00008 2.08320 R5 2.64045 -0.00003 0.00000 0.00009 0.00009 2.64054 R6 2.07987 0.00000 0.00000 0.00004 0.00004 2.07991 R7 2.63244 0.00000 0.00000 -0.00036 -0.00036 2.63209 R8 2.07991 0.00000 0.00000 -0.00003 -0.00003 2.07989 R9 2.81669 0.00001 0.00000 0.00051 0.00051 2.81721 R10 4.08667 -0.00001 0.00000 0.00099 0.00098 4.08766 R11 2.08321 -0.00001 0.00000 -0.00006 -0.00006 2.08315 R12 2.87795 0.00001 0.00000 0.00007 0.00007 2.87802 R13 2.12796 0.00000 0.00000 0.00008 0.00008 2.12804 R14 2.12120 0.00000 0.00000 -0.00013 -0.00013 2.12106 R15 2.12814 0.00000 0.00000 -0.00009 -0.00009 2.12804 R16 2.12095 0.00000 0.00000 0.00015 0.00015 2.12110 R17 2.66255 0.00000 0.00000 0.00005 0.00006 2.66261 R18 2.30655 0.00000 0.00000 -0.00002 -0.00002 2.30653 R19 2.81417 0.00000 0.00000 0.00027 0.00027 2.81444 R20 2.66253 0.00000 0.00000 0.00011 0.00011 2.66264 R21 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R22 2.81433 0.00000 0.00000 -0.00017 -0.00017 2.81416 R23 2.66170 -0.00001 0.00000 -0.00013 -0.00014 2.66156 R24 2.06532 0.00000 0.00000 0.00010 0.00010 2.06542 R25 2.06535 0.00000 0.00000 -0.00006 -0.00006 2.06529 A1 2.09173 0.00001 0.00000 0.00149 0.00148 2.09321 A2 1.68915 0.00001 0.00000 -0.00094 -0.00094 1.68821 A3 2.09422 0.00000 0.00000 -0.00025 -0.00025 2.09397 A4 1.65675 -0.00001 0.00000 -0.00114 -0.00115 1.65560 A5 2.02954 0.00000 0.00000 -0.00081 -0.00080 2.02874 A6 1.71033 0.00000 0.00000 0.00103 0.00103 1.71136 A7 2.06301 0.00000 0.00000 0.00040 0.00039 2.06339 A8 2.10735 0.00000 0.00000 -0.00019 -0.00018 2.10717 A9 2.10019 0.00000 0.00000 -0.00009 -0.00009 2.10010 A10 2.06350 0.00000 0.00000 -0.00016 -0.00017 2.06334 A11 2.10006 0.00000 0.00000 0.00006 0.00006 2.10012 A12 2.10698 0.00000 0.00000 0.00020 0.00021 2.10718 A13 2.09416 0.00000 0.00000 -0.00139 -0.00140 2.09276 A14 1.68782 0.00001 0.00000 0.00134 0.00134 1.68916 A15 2.09375 0.00000 0.00000 0.00009 0.00009 2.09384 A16 1.65410 -0.00001 0.00000 0.00028 0.00028 1.65437 A17 2.02862 0.00000 0.00000 0.00078 0.00078 2.02940 A18 1.71171 0.00000 0.00000 -0.00032 -0.00032 1.71139 A19 1.98212 -0.00001 0.00000 -0.00028 -0.00030 1.98182 A20 1.87616 0.00000 0.00000 -0.00073 -0.00072 1.87544 A21 1.92086 0.00000 0.00000 0.00056 0.00057 1.92143 A22 1.90387 0.00000 0.00000 -0.00001 0.00000 1.90387 A23 1.91864 0.00001 0.00000 0.00021 0.00022 1.91886 A24 1.85749 0.00000 0.00000 0.00025 0.00025 1.85773 A25 1.98187 -0.00001 0.00000 0.00034 0.00031 1.98218 A26 1.87477 0.00000 0.00000 0.00060 0.00061 1.87538 A27 1.92187 0.00000 0.00000 -0.00072 -0.00071 1.92116 A28 1.90360 0.00000 0.00000 0.00017 0.00017 1.90377 A29 1.91903 0.00001 0.00000 -0.00016 -0.00016 1.91888 A30 1.85799 0.00000 0.00000 -0.00022 -0.00023 1.85777 A31 2.02844 -0.00001 0.00000 0.00006 0.00006 2.02850 A32 1.90269 0.00001 0.00000 0.00000 0.00000 1.90269 A33 2.35202 0.00000 0.00000 -0.00005 -0.00005 2.35197 A34 2.02842 -0.00001 0.00000 0.00003 0.00003 2.02845 A35 1.90274 0.00001 0.00000 -0.00015 -0.00015 1.90259 A36 2.35198 0.00001 0.00000 0.00013 0.00013 2.35211 A37 1.88435 -0.00001 0.00000 0.00005 0.00005 1.88440 A38 1.74317 0.00000 0.00000 0.00401 0.00402 1.74719 A39 1.87870 0.00000 0.00000 -0.00133 -0.00135 1.87736 A40 1.54720 0.00000 0.00000 -0.00098 -0.00097 1.54622 A41 1.86756 0.00000 0.00000 -0.00020 -0.00020 1.86736 A42 2.10380 0.00000 0.00000 -0.00060 -0.00060 2.10320 A43 2.20147 0.00001 0.00000 0.00013 0.00013 2.20160 A44 1.74833 0.00000 0.00000 -0.00368 -0.00367 1.74466 A45 1.87644 0.00000 0.00000 0.00137 0.00135 1.87779 A46 1.54617 0.00000 0.00000 0.00050 0.00050 1.54667 A47 1.86738 0.00000 0.00000 0.00032 0.00032 1.86770 A48 2.10277 0.00000 0.00000 0.00058 0.00058 2.10335 A49 2.20196 0.00000 0.00000 -0.00015 -0.00015 2.20181 D1 0.58944 -0.00001 0.00000 -0.00201 -0.00201 0.58743 D2 -2.72178 0.00000 0.00000 -0.00124 -0.00124 -2.72303 D3 -1.15006 0.00001 0.00000 -0.00043 -0.00042 -1.15048 D4 1.82190 0.00001 0.00000 0.00034 0.00035 1.82225 D5 -2.95328 0.00000 0.00000 -0.00099 -0.00099 -2.95427 D6 0.01868 0.00000 0.00000 -0.00022 -0.00022 0.01846 D7 -0.57124 0.00002 0.00000 0.01051 0.01051 -0.56072 D8 1.53503 0.00002 0.00000 0.01135 0.01135 1.54638 D9 -2.73170 0.00001 0.00000 0.01104 0.01104 -2.72066 D10 1.18673 0.00002 0.00000 0.00902 0.00901 1.19574 D11 -2.99018 0.00002 0.00000 0.00985 0.00984 -2.98034 D12 -0.97373 0.00001 0.00000 0.00954 0.00954 -0.96419 D13 2.95710 0.00001 0.00000 0.00943 0.00943 2.96653 D14 -1.21981 0.00001 0.00000 0.01026 0.01026 -1.20955 D15 0.79664 0.00001 0.00000 0.00995 0.00996 0.80660 D16 -0.94746 0.00000 0.00000 0.00727 0.00727 -0.94019 D17 0.99894 0.00000 0.00000 0.00828 0.00828 1.00723 D18 -3.05554 0.00000 0.00000 0.00776 0.00776 -3.04778 D19 -3.05729 -0.00001 0.00000 0.00613 0.00614 -3.05115 D20 -1.11088 -0.00001 0.00000 0.00714 0.00715 -1.10373 D21 1.11782 0.00000 0.00000 0.00662 0.00663 1.12445 D22 1.17606 0.00000 0.00000 0.00702 0.00702 1.18308 D23 3.12247 0.00000 0.00000 0.00803 0.00803 3.13050 D24 -0.93201 0.00000 0.00000 0.00751 0.00751 -0.92451 D25 0.00198 0.00000 0.00000 -0.00226 -0.00226 -0.00028 D26 2.97460 0.00000 0.00000 -0.00160 -0.00160 2.97300 D27 -2.97070 0.00000 0.00000 -0.00302 -0.00302 -2.97372 D28 0.00192 0.00000 0.00000 -0.00236 -0.00236 -0.00044 D29 -0.58630 0.00000 0.00000 -0.00159 -0.00158 -0.58788 D30 1.14981 -0.00001 0.00000 -0.00074 -0.00075 1.14906 D31 2.95371 0.00000 0.00000 -0.00027 -0.00027 2.95345 D32 2.72496 0.00000 0.00000 -0.00223 -0.00223 2.72274 D33 -1.82211 0.00000 0.00000 -0.00139 -0.00139 -1.82351 D34 -0.01821 0.00000 0.00000 -0.00091 -0.00091 -0.01912 D35 0.55337 0.00001 0.00000 0.01002 0.01002 0.56339 D36 -1.55436 0.00001 0.00000 0.01071 0.01071 -1.54366 D37 2.71273 0.00002 0.00000 0.01052 0.01052 2.72324 D38 -1.20192 0.00000 0.00000 0.00855 0.00855 -1.19337 D39 2.97353 0.00001 0.00000 0.00923 0.00924 2.98277 D40 0.95744 0.00001 0.00000 0.00905 0.00905 0.96649 D41 -2.97229 0.00001 0.00000 0.00862 0.00862 -2.96367 D42 1.20315 0.00001 0.00000 0.00931 0.00931 1.21246 D43 -0.81294 0.00001 0.00000 0.00912 0.00912 -0.80382 D44 0.93840 0.00001 0.00000 0.00797 0.00797 0.94637 D45 -1.00922 0.00001 0.00000 0.00869 0.00869 -1.00052 D46 3.04563 0.00001 0.00000 0.00837 0.00837 3.05400 D47 3.04997 0.00001 0.00000 0.00683 0.00682 3.05679 D48 1.10236 0.00001 0.00000 0.00755 0.00755 1.10990 D49 -1.12599 0.00001 0.00000 0.00723 0.00722 -1.11876 D50 -1.18463 0.00001 0.00000 0.00763 0.00762 -1.17700 D51 -3.13224 0.00001 0.00000 0.00835 0.00835 -3.12389 D52 0.92260 0.00001 0.00000 0.00803 0.00803 0.93063 D53 0.01179 -0.00002 0.00000 -0.01357 -0.01357 -0.00178 D54 -2.07816 -0.00002 0.00000 -0.01467 -0.01466 -2.09283 D55 2.17380 -0.00002 0.00000 -0.01440 -0.01440 2.15939 D56 2.10386 -0.00002 0.00000 -0.01468 -0.01468 2.08918 D57 0.01391 -0.00002 0.00000 -0.01577 -0.01577 -0.00187 D58 -2.01732 -0.00002 0.00000 -0.01551 -0.01551 -2.03283 D59 -2.14877 -0.00001 0.00000 -0.01426 -0.01426 -2.16303 D60 2.04446 -0.00002 0.00000 -0.01536 -0.01535 2.02911 D61 0.01323 -0.00002 0.00000 -0.01509 -0.01509 -0.00186 D62 -3.12395 0.00000 0.00000 -0.00331 -0.00331 -3.12726 D63 0.00974 0.00000 0.00000 -0.00256 -0.00256 0.00718 D64 1.94832 0.00000 0.00000 0.00326 0.00325 1.95156 D65 -0.00679 0.00000 0.00000 0.00316 0.00317 -0.00363 D66 -2.68910 0.00000 0.00000 0.00439 0.00439 -2.68470 D67 -1.20325 0.00000 0.00000 0.00421 0.00420 -1.19906 D68 3.12482 0.00000 0.00000 0.00411 0.00412 3.12894 D69 0.44252 0.00000 0.00000 0.00534 0.00534 0.44786 D70 3.12435 0.00000 0.00000 0.00141 0.00141 3.12577 D71 -0.00898 0.00000 0.00000 0.00103 0.00104 -0.00794 D72 -1.94994 0.00000 0.00000 0.00083 0.00085 -1.94909 D73 0.00472 0.00000 0.00000 0.00096 0.00095 0.00567 D74 2.68581 0.00000 0.00000 0.00234 0.00234 2.68815 D75 1.20210 0.00000 0.00000 0.00037 0.00038 1.20247 D76 -3.12644 0.00000 0.00000 0.00049 0.00048 -3.12595 D77 -0.44535 0.00000 0.00000 0.00187 0.00187 -0.44348 D78 0.00603 0.00000 0.00000 -0.00978 -0.00978 -0.00374 D79 -1.85906 0.00000 0.00000 -0.00633 -0.00633 -1.86539 D80 1.77680 0.00000 0.00000 -0.00807 -0.00808 1.76872 D81 1.86632 -0.00001 0.00000 -0.00589 -0.00588 1.86044 D82 0.00123 0.00000 0.00000 -0.00244 -0.00244 -0.00121 D83 -2.64611 0.00000 0.00000 -0.00418 -0.00418 -2.65029 D84 -1.76770 -0.00001 0.00000 -0.00746 -0.00745 -1.77515 D85 2.65040 0.00000 0.00000 -0.00401 -0.00401 2.64639 D86 0.00306 0.00000 0.00000 -0.00576 -0.00576 -0.00269 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.028550 0.001800 NO RMS Displacement 0.007108 0.001200 NO Predicted change in Energy=-2.668132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982058 1.302469 0.181919 2 6 0 0.881953 0.617866 1.390712 3 6 0 -0.332447 0.000791 1.702063 4 6 0 -1.377338 0.103964 0.786878 5 6 0 -1.529816 1.341166 -0.030785 6 6 0 -0.205888 2.012602 -0.371173 7 6 0 1.857007 -1.289727 -0.551548 8 6 0 -0.127052 -2.293433 -0.050013 9 8 0 1.271440 -2.403985 0.081540 10 8 0 3.076596 -1.242283 -0.540379 11 8 0 -0.787542 -3.198010 0.435040 12 6 0 0.778880 -0.423553 -1.104275 13 6 0 -0.447042 -1.043350 -0.793373 14 1 0 1.966130 1.646912 -0.176137 15 1 0 1.774856 0.429575 2.006081 16 1 0 -0.405458 -0.678676 2.564837 17 1 0 -2.282572 -0.512359 0.912891 18 1 0 -2.166037 2.059378 0.558720 19 1 0 -2.096863 1.113591 -0.972321 20 1 0 -0.202872 3.056131 0.052107 21 1 0 -0.106459 2.120837 -1.483948 22 1 0 0.973730 0.225923 -1.961485 23 1 0 -1.375058 -0.959478 -1.364506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392797 0.000000 3 C 2.394395 1.397315 0.000000 4 C 2.714616 2.394391 1.392841 0.000000 5 C 2.521161 2.891443 2.496610 1.490802 0.000000 6 C 1.490441 2.496582 2.891661 2.521165 1.522982 7 C 2.832488 2.891715 3.396749 3.767592 4.320111 8 C 3.770202 3.401388 2.894032 2.830391 3.895950 9 O 3.719088 3.316205 3.313834 3.715284 4.678227 10 O 3.374102 3.464928 4.265601 4.838545 5.305933 11 O 4.842505 4.273339 3.470559 3.372637 4.622995 12 C 2.162112 2.705576 3.048057 2.916164 3.097853 13 C 2.914856 3.048950 2.707501 2.163094 2.727611 14 H 1.102382 2.165501 3.394232 3.806162 3.512300 15 H 2.172105 1.100640 2.171868 3.395410 3.987565 16 H 3.395354 2.171869 1.100629 2.172145 3.475801 17 H 3.806013 3.394104 2.165434 1.102353 2.211950 18 H 3.259661 3.472809 2.984470 2.120788 1.126108 19 H 3.293584 3.834450 3.391727 2.152171 1.122418 20 H 2.120434 2.985606 3.474801 3.261065 2.169967 21 H 2.151676 3.391099 3.833579 3.292348 2.178420 22 H 2.398583 3.376280 3.895942 3.618825 3.352479 23 H 3.614392 3.895297 3.378313 2.399868 2.663781 6 7 8 9 10 6 C 0.000000 7 C 3.897877 0.000000 8 C 4.318714 2.279353 0.000000 9 O 4.679069 1.408992 1.409010 0.000000 10 O 4.625755 1.220563 3.407159 2.234932 0.000000 11 O 5.304599 3.407130 1.220567 2.234915 4.439354 12 C 2.728014 1.489336 2.329942 2.360271 2.503557 13 C 3.094390 2.329768 1.489189 2.360080 3.538305 14 H 2.211206 2.962548 4.463590 4.118101 3.116610 15 H 3.475724 3.082891 3.906347 3.462131 3.312718 16 H 3.987850 3.899228 3.085837 3.457664 4.699438 17 H 3.512387 4.459260 2.957309 4.111009 5.600488 18 H 2.170039 5.351081 4.845098 5.653809 6.292390 19 H 2.178390 4.646081 4.042106 4.982913 5.700999 20 H 1.126112 4.847058 5.351075 5.655733 5.438962 21 H 1.122439 4.044318 4.641376 4.982305 4.725753 22 H 2.666986 2.250620 3.348522 3.343500 2.932100 23 H 3.344686 3.349060 2.250521 3.343890 4.536120 11 12 13 14 15 11 O 0.000000 12 C 3.538471 0.000000 13 C 2.503497 1.408436 0.000000 14 H 5.606204 2.560827 3.666319 0.000000 15 H 4.710990 3.375517 3.865655 2.506107 0.000000 16 H 3.321004 3.863952 3.378208 4.306475 2.508823 17 H 3.110655 3.667334 2.561730 4.888754 4.306394 18 H 5.436512 4.195597 3.796053 4.217220 4.503525 19 H 4.720687 3.263452 2.721457 4.174476 4.932440 20 H 6.293071 3.795953 4.192875 2.596645 3.824685 21 H 5.695306 2.720643 3.256527 2.496117 4.310454 22 H 4.535276 1.092975 2.234756 2.488280 4.052759 23 H 2.931649 2.234811 1.092904 4.401026 4.817913 16 17 18 19 20 16 H 0.000000 17 H 2.506022 0.000000 18 H 3.823752 2.598625 0.000000 19 H 4.310981 2.496443 1.800940 0.000000 20 H 4.505954 4.219031 2.259245 2.900020 0.000000 21 H 4.931463 4.173012 2.901401 2.288670 1.800982 22 H 4.817473 4.405747 4.423927 3.345885 3.667291 23 H 4.056933 2.491995 3.665779 2.229894 4.416551 21 22 23 21 H 0.000000 22 H 2.232835 0.000000 23 H 3.333459 2.697844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305601 1.357588 0.292816 2 6 0 -0.847691 0.703162 1.433837 3 6 0 -0.845412 -0.694144 1.438132 4 6 0 -1.301519 -1.357012 0.301216 5 6 0 -2.401006 -0.765263 -0.513311 6 6 0 -2.402238 0.757708 -0.518939 7 6 0 1.467097 1.139553 -0.243462 8 6 0 1.467490 -1.139800 -0.243323 9 8 0 2.156036 0.000034 0.217101 10 8 0 1.948145 2.219678 0.059353 11 8 0 1.949861 -2.219676 0.058285 12 6 0 0.277577 0.703882 -1.026632 13 6 0 0.277385 -0.704553 -1.025560 14 1 0 -1.157807 2.444650 0.184661 15 1 0 -0.352361 1.262207 2.242246 16 1 0 -0.347920 -1.246601 2.249721 17 1 0 -1.149477 -2.444074 0.199427 18 1 0 -3.374974 -1.132651 -0.083739 19 1 0 -2.352105 -1.151946 -1.565883 20 1 0 -3.377636 1.126570 -0.093889 21 1 0 -2.351997 1.136709 -1.574260 22 1 0 -0.141094 1.347980 -1.804094 23 1 0 -0.143463 -1.349861 -1.800741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577240 0.8580198 0.6508899 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 468.6104792712 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001593 0.000068 -0.000044 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515040141173E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091985 0.000133988 -0.000082972 2 6 0.000008134 -0.000070407 0.000218542 3 6 0.000058966 -0.000018236 0.000083489 4 6 -0.000128905 0.000233602 -0.000138952 5 6 0.000033792 -0.000158728 0.000082495 6 6 -0.000082923 0.000020472 -0.000048240 7 6 -0.000042359 0.000018212 0.000049747 8 6 0.000052248 0.000046819 -0.000014881 9 8 0.000017527 0.000050356 0.000025672 10 8 -0.000018926 -0.000047887 -0.000046102 11 8 0.000015168 0.000001113 -0.000014678 12 6 -0.000056911 -0.000086883 -0.000064745 13 6 0.000037278 -0.000066686 -0.000024906 14 1 0.000014442 -0.000019819 -0.000004076 15 1 0.000004310 -0.000031230 -0.000008471 16 1 0.000019081 -0.000020039 -0.000006868 17 1 -0.000006796 0.000012300 -0.000044845 18 1 0.000007222 -0.000010507 0.000003138 19 1 -0.000004306 -0.000003510 0.000012633 20 1 -0.000008782 0.000006460 -0.000003527 21 1 -0.000009674 0.000006164 -0.000002811 22 1 0.000002725 0.000008312 0.000031957 23 1 -0.000003296 -0.000003867 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233602 RMS 0.000063302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193492 RMS 0.000029987 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 15 17 18 21 23 24 31 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06463 0.00125 0.00333 0.00762 0.00951 Eigenvalues --- 0.00969 0.01085 0.01370 0.01555 0.01954 Eigenvalues --- 0.02160 0.02581 0.02882 0.03176 0.03410 Eigenvalues --- 0.03442 0.03557 0.03605 0.03754 0.03797 Eigenvalues --- 0.03940 0.04068 0.04109 0.04411 0.05084 Eigenvalues --- 0.05845 0.06589 0.06682 0.07052 0.07285 Eigenvalues --- 0.08177 0.10006 0.10066 0.10265 0.10593 Eigenvalues --- 0.11510 0.13523 0.15483 0.15698 0.21203 Eigenvalues --- 0.26374 0.28113 0.29605 0.30764 0.31239 Eigenvalues --- 0.32649 0.33124 0.33206 0.33852 0.34009 Eigenvalues --- 0.34243 0.35279 0.35634 0.35831 0.37245 Eigenvalues --- 0.38562 0.40755 0.47479 0.52902 0.54047 Eigenvalues --- 0.71969 1.20872 1.21939 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.56896 0.56239 -0.14770 -0.13583 -0.12855 D85 R5 D1 D77 D32 1 0.12514 0.12248 -0.11943 0.11901 0.11684 RFO step: Lambda0=2.537044386D-08 Lambda=-1.69004633D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229866 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00019 0.00000 0.00044 0.00044 2.63244 R2 2.81653 0.00010 0.00000 0.00005 0.00005 2.81657 R3 4.08580 0.00006 0.00000 0.00078 0.00078 4.08658 R4 2.08320 0.00001 0.00000 -0.00005 -0.00005 2.08315 R5 2.64054 -0.00001 0.00000 -0.00014 -0.00014 2.64040 R6 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R7 2.63209 0.00014 0.00000 0.00043 0.00043 2.63252 R8 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R9 2.81721 -0.00017 0.00000 -0.00069 -0.00069 2.81652 R10 4.08766 0.00004 0.00000 -0.00177 -0.00177 4.08588 R11 2.08315 -0.00001 0.00000 0.00002 0.00002 2.08317 R12 2.87802 0.00001 0.00000 0.00003 0.00003 2.87805 R13 2.12804 -0.00001 0.00000 0.00002 0.00002 2.12806 R14 2.12106 -0.00001 0.00000 0.00002 0.00002 2.12108 R15 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R16 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R17 2.66261 -0.00006 0.00000 -0.00003 -0.00003 2.66258 R18 2.30653 -0.00002 0.00000 0.00001 0.00001 2.30654 R19 2.81444 -0.00003 0.00000 -0.00023 -0.00023 2.81420 R20 2.66264 -0.00002 0.00000 -0.00012 -0.00012 2.66252 R21 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30654 R22 2.81416 -0.00003 0.00000 0.00013 0.00013 2.81429 R23 2.66156 -0.00006 0.00000 0.00005 0.00004 2.66160 R24 2.06542 -0.00002 0.00000 -0.00009 -0.00009 2.06534 R25 2.06529 0.00000 0.00000 0.00005 0.00005 2.06534 A1 2.09321 -0.00001 0.00000 -0.00009 -0.00009 2.09312 A2 1.68821 0.00001 0.00000 0.00036 0.00036 1.68857 A3 2.09397 -0.00001 0.00000 0.00000 0.00000 2.09397 A4 1.65560 -0.00003 0.00000 -0.00053 -0.00053 1.65507 A5 2.02874 0.00002 0.00000 0.00029 0.00029 2.02902 A6 1.71136 0.00000 0.00000 -0.00037 -0.00037 1.71099 A7 2.06339 -0.00005 0.00000 -0.00015 -0.00015 2.06324 A8 2.10717 0.00003 0.00000 -0.00002 -0.00002 2.10714 A9 2.10010 0.00002 0.00000 0.00004 0.00004 2.10014 A10 2.06334 0.00001 0.00000 -0.00016 -0.00016 2.06318 A11 2.10012 -0.00002 0.00000 0.00004 0.00004 2.10016 A12 2.10718 0.00001 0.00000 0.00001 0.00001 2.10720 A13 2.09276 0.00003 0.00000 0.00033 0.00033 2.09309 A14 1.68916 -0.00001 0.00000 -0.00054 -0.00054 1.68863 A15 2.09384 -0.00001 0.00000 -0.00003 -0.00003 2.09381 A16 1.65437 0.00000 0.00000 0.00109 0.00109 1.65546 A17 2.02940 -0.00002 0.00000 -0.00034 -0.00034 2.02906 A18 1.71139 -0.00001 0.00000 -0.00042 -0.00042 1.71098 A19 1.98182 0.00005 0.00000 0.00009 0.00009 1.98191 A20 1.87544 -0.00002 0.00000 0.00004 0.00004 1.87549 A21 1.92143 -0.00002 0.00000 -0.00002 -0.00002 1.92141 A22 1.90387 -0.00001 0.00000 -0.00012 -0.00012 1.90376 A23 1.91886 -0.00001 0.00000 0.00002 0.00002 1.91888 A24 1.85773 0.00001 0.00000 -0.00003 -0.00003 1.85770 A25 1.98218 -0.00002 0.00000 -0.00017 -0.00017 1.98201 A26 1.87538 0.00001 0.00000 0.00014 0.00014 1.87552 A27 1.92116 0.00001 0.00000 0.00012 0.00012 1.92128 A28 1.90377 0.00001 0.00000 -0.00006 -0.00005 1.90372 A29 1.91888 0.00000 0.00000 0.00003 0.00003 1.91891 A30 1.85777 -0.00001 0.00000 -0.00006 -0.00006 1.85771 A31 2.02850 -0.00003 0.00000 -0.00011 -0.00011 2.02839 A32 1.90269 0.00001 0.00000 0.00001 0.00001 1.90270 A33 2.35197 0.00001 0.00000 0.00009 0.00009 2.35205 A34 2.02845 -0.00002 0.00000 0.00002 0.00002 2.02847 A35 1.90259 0.00002 0.00000 0.00011 0.00011 1.90270 A36 2.35211 0.00000 0.00000 -0.00013 -0.00013 2.35198 A37 1.88440 -0.00002 0.00000 -0.00005 -0.00005 1.88435 A38 1.74719 -0.00001 0.00000 -0.00156 -0.00156 1.74564 A39 1.87736 0.00001 0.00000 0.00017 0.00017 1.87753 A40 1.54622 0.00000 0.00000 0.00045 0.00045 1.54667 A41 1.86736 0.00001 0.00000 0.00014 0.00014 1.86750 A42 2.10320 0.00000 0.00000 0.00013 0.00013 2.10333 A43 2.20160 -0.00001 0.00000 0.00012 0.00012 2.20172 A44 1.74466 0.00001 0.00000 0.00117 0.00118 1.74583 A45 1.87779 0.00001 0.00000 -0.00021 -0.00022 1.87758 A46 1.54667 -0.00001 0.00000 0.00008 0.00008 1.54675 A47 1.86770 -0.00002 0.00000 -0.00022 -0.00022 1.86748 A48 2.10335 0.00002 0.00000 -0.00018 -0.00018 2.10317 A49 2.20181 -0.00001 0.00000 -0.00007 -0.00007 2.20174 D1 0.58743 -0.00002 0.00000 0.00025 0.00025 0.58767 D2 -2.72303 -0.00004 0.00000 -0.00062 -0.00062 -2.72365 D3 -1.15048 0.00001 0.00000 0.00067 0.00067 -1.14981 D4 1.82225 0.00000 0.00000 -0.00020 -0.00019 1.82206 D5 -2.95427 0.00001 0.00000 0.00088 0.00088 -2.95339 D6 0.01846 -0.00001 0.00000 0.00002 0.00002 0.01848 D7 -0.56072 0.00000 0.00000 -0.00122 -0.00122 -0.56194 D8 1.54638 0.00000 0.00000 -0.00129 -0.00129 1.54509 D9 -2.72066 0.00001 0.00000 -0.00122 -0.00122 -2.72188 D10 1.19574 -0.00001 0.00000 -0.00113 -0.00113 1.19461 D11 -2.98034 -0.00001 0.00000 -0.00121 -0.00121 -2.98155 D12 -0.96419 0.00000 0.00000 -0.00114 -0.00114 -0.96533 D13 2.96653 -0.00002 0.00000 -0.00177 -0.00177 2.96476 D14 -1.20955 -0.00001 0.00000 -0.00185 -0.00185 -1.21140 D15 0.80660 -0.00001 0.00000 -0.00178 -0.00178 0.80482 D16 -0.94019 0.00000 0.00000 -0.00289 -0.00289 -0.94308 D17 1.00723 0.00001 0.00000 -0.00332 -0.00332 1.00391 D18 -3.04778 0.00000 0.00000 -0.00299 -0.00299 -3.05077 D19 -3.05115 0.00002 0.00000 -0.00276 -0.00276 -3.05391 D20 -1.10373 0.00002 0.00000 -0.00319 -0.00319 -1.10692 D21 1.12445 0.00002 0.00000 -0.00286 -0.00286 1.12159 D22 1.18308 0.00000 0.00000 -0.00289 -0.00289 1.18020 D23 3.13050 0.00000 0.00000 -0.00332 -0.00332 3.12719 D24 -0.92451 0.00000 0.00000 -0.00298 -0.00298 -0.92749 D25 -0.00028 -0.00001 0.00000 0.00031 0.00031 0.00003 D26 2.97300 -0.00002 0.00000 -0.00034 -0.00034 2.97265 D27 -2.97372 0.00001 0.00000 0.00118 0.00118 -2.97254 D28 -0.00044 0.00000 0.00000 0.00053 0.00053 0.00008 D29 -0.58788 0.00000 0.00000 -0.00006 -0.00006 -0.58795 D30 1.14906 0.00001 0.00000 0.00096 0.00096 1.15002 D31 2.95345 -0.00001 0.00000 0.00013 0.00013 2.95357 D32 2.72274 0.00001 0.00000 0.00059 0.00059 2.72332 D33 -1.82351 0.00002 0.00000 0.00161 0.00161 -1.82190 D34 -0.01912 0.00000 0.00000 0.00078 0.00078 -0.01834 D35 0.56339 0.00000 0.00000 -0.00084 -0.00084 0.56255 D36 -1.54366 0.00000 0.00000 -0.00078 -0.00078 -1.54444 D37 2.72324 0.00001 0.00000 -0.00076 -0.00076 2.72248 D38 -1.19337 0.00000 0.00000 -0.00093 -0.00093 -1.19430 D39 2.98277 0.00000 0.00000 -0.00087 -0.00087 2.98190 D40 0.96649 0.00001 0.00000 -0.00085 -0.00085 0.96563 D41 -2.96367 0.00001 0.00000 -0.00096 -0.00096 -2.96464 D42 1.21246 0.00000 0.00000 -0.00090 -0.00090 1.21156 D43 -0.80382 0.00002 0.00000 -0.00088 -0.00088 -0.80470 D44 0.94637 -0.00005 0.00000 -0.00359 -0.00359 0.94278 D45 -1.00052 -0.00003 0.00000 -0.00376 -0.00376 -1.00428 D46 3.05400 -0.00002 0.00000 -0.00367 -0.00367 3.05033 D47 3.05679 -0.00001 0.00000 -0.00314 -0.00314 3.05365 D48 1.10990 0.00000 0.00000 -0.00331 -0.00331 1.10659 D49 -1.11876 0.00001 0.00000 -0.00322 -0.00322 -1.12198 D50 -1.17700 -0.00003 0.00000 -0.00334 -0.00334 -1.18034 D51 -3.12389 -0.00002 0.00000 -0.00351 -0.00351 -3.12740 D52 0.93063 -0.00001 0.00000 -0.00342 -0.00342 0.92721 D53 -0.00178 0.00000 0.00000 0.00142 0.00142 -0.00036 D54 -2.09283 -0.00001 0.00000 0.00139 0.00139 -2.09144 D55 2.15939 0.00000 0.00000 0.00148 0.00148 2.16087 D56 2.08918 0.00000 0.00000 0.00145 0.00145 2.09063 D57 -0.00187 0.00000 0.00000 0.00142 0.00142 -0.00045 D58 -2.03283 0.00000 0.00000 0.00151 0.00151 -2.03132 D59 -2.16303 0.00000 0.00000 0.00136 0.00136 -2.16167 D60 2.02911 0.00000 0.00000 0.00133 0.00133 2.03044 D61 -0.00186 0.00000 0.00000 0.00142 0.00142 -0.00044 D62 -3.12726 0.00003 0.00000 0.00290 0.00290 -3.12436 D63 0.00718 0.00002 0.00000 0.00203 0.00203 0.00921 D64 1.95156 -0.00001 0.00000 -0.00240 -0.00241 1.94916 D65 -0.00363 -0.00002 0.00000 -0.00201 -0.00201 -0.00564 D66 -2.68470 -0.00001 0.00000 -0.00279 -0.00279 -2.68749 D67 -1.19906 -0.00002 0.00000 -0.00351 -0.00351 -1.20256 D68 3.12894 -0.00003 0.00000 -0.00312 -0.00312 3.12582 D69 0.44786 -0.00003 0.00000 -0.00389 -0.00389 0.44397 D70 3.12577 -0.00002 0.00000 -0.00156 -0.00155 3.12421 D71 -0.00794 -0.00001 0.00000 -0.00130 -0.00130 -0.00923 D72 -1.94909 0.00000 0.00000 -0.00014 -0.00014 -1.94922 D73 0.00567 0.00000 0.00000 0.00003 0.00003 0.00570 D74 2.68815 0.00000 0.00000 -0.00090 -0.00090 2.68725 D75 1.20247 0.00000 0.00000 0.00019 0.00019 1.20266 D76 -3.12595 0.00001 0.00000 0.00036 0.00036 -3.12560 D77 -0.44348 0.00000 0.00000 -0.00057 -0.00057 -0.44405 D78 -0.00374 0.00002 0.00000 0.00394 0.00394 0.00020 D79 -1.86539 0.00001 0.00000 0.00280 0.00280 -1.86259 D80 1.76872 0.00001 0.00000 0.00384 0.00384 1.77255 D81 1.86044 0.00001 0.00000 0.00232 0.00232 1.86275 D82 -0.00121 0.00001 0.00000 0.00117 0.00117 -0.00004 D83 -2.65029 0.00000 0.00000 0.00221 0.00221 -2.64808 D84 -1.77515 0.00001 0.00000 0.00315 0.00315 -1.77200 D85 2.64639 0.00000 0.00000 0.00200 0.00201 2.64839 D86 -0.00269 0.00000 0.00000 0.00304 0.00304 0.00035 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012295 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-8.323961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982381 1.301609 0.182864 2 6 0 0.881036 0.616571 1.391575 3 6 0 -0.334061 0.000503 1.701862 4 6 0 -1.378174 0.104786 0.785568 5 6 0 -1.529178 1.341796 -0.031992 6 6 0 -0.204680 2.013152 -0.370381 7 6 0 1.857018 -1.288187 -0.553765 8 6 0 -0.124994 -2.293187 -0.047240 9 8 0 1.273735 -2.401579 0.082913 10 8 0 3.076647 -1.240800 -0.546886 11 8 0 -0.783681 -3.198199 0.439457 12 6 0 0.777059 -0.423500 -1.104906 13 6 0 -0.447743 -1.044497 -0.791888 14 1 0 1.967019 1.644615 -0.174944 15 1 0 1.773575 0.426635 2.006950 16 1 0 -0.408227 -0.679486 2.564125 17 1 0 -2.284129 -0.510674 0.910727 18 1 0 -2.166117 2.060116 0.556627 19 1 0 -2.094920 1.114408 -0.974369 20 1 0 -0.201662 3.056120 0.054290 21 1 0 -0.104275 2.122896 -1.482913 22 1 0 0.969795 0.226512 -1.962130 23 1 0 -1.376222 -0.963259 -1.362703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393030 0.000000 3 C 2.394422 1.397240 0.000000 4 C 2.714380 2.394410 1.393069 0.000000 5 C 2.521053 2.891647 2.496722 1.490436 0.000000 6 C 1.490465 2.496739 2.891658 2.520946 1.522997 7 C 2.831017 2.892230 3.398441 3.768376 4.319187 8 C 3.768526 3.398378 2.892072 2.830954 3.896802 9 O 3.715977 3.313011 3.313005 3.715940 4.677860 10 O 3.373771 3.468164 4.269734 4.840606 5.305520 11 O 4.840774 4.269693 3.468071 3.373859 4.624887 12 C 2.162524 2.706470 3.048330 2.915134 3.096149 13 C 2.915410 3.048330 2.706241 2.162157 2.727882 14 H 1.102357 2.165690 3.394182 3.805781 3.512197 15 H 2.172293 1.100631 2.171819 3.395421 3.987854 16 H 3.395429 2.171828 1.100628 2.172359 3.475908 17 H 3.805818 3.394138 2.165632 1.102366 2.211406 18 H 3.260073 3.473630 2.984962 2.120515 1.126121 19 H 3.293025 3.834299 3.391699 2.151846 1.122428 20 H 2.120566 2.985292 3.474021 3.260265 2.169943 21 H 2.151778 3.391539 3.834077 3.292658 2.178448 22 H 2.399373 3.377479 3.895634 3.616300 3.348754 23 H 3.616824 3.895783 3.377350 2.399123 2.665983 6 7 8 9 10 6 C 0.000000 7 C 3.896546 0.000000 8 C 4.319181 2.279246 0.000000 9 O 4.677717 1.408978 1.408947 0.000000 10 O 4.624550 1.220569 3.407003 2.234848 0.000000 11 O 5.305588 3.407041 1.220570 2.234880 4.439191 12 C 2.727748 1.489212 2.329826 2.360169 2.503492 13 C 3.096121 2.329809 1.489259 2.360177 3.538345 14 H 2.211400 2.959212 4.460842 4.113249 3.113717 15 H 3.475950 3.082992 3.901499 3.456958 3.316687 16 H 3.987864 3.901678 3.082772 3.457024 4.705083 17 H 3.512129 4.460758 2.959209 4.113295 5.603181 18 H 2.169974 5.350675 4.845832 5.653646 6.292882 19 H 2.178428 4.644049 4.043746 4.982755 5.698671 20 H 1.126117 4.845710 5.350820 5.653681 5.438037 21 H 1.122431 4.042954 4.643638 4.982128 4.723226 22 H 2.665546 2.250549 3.348769 3.343867 2.931680 23 H 3.349065 3.348702 2.250494 3.343777 4.535486 11 12 13 14 15 11 O 0.000000 12 C 3.538351 0.000000 13 C 2.503497 1.408460 0.000000 14 H 5.603274 2.560846 3.666472 0.000000 15 H 4.704893 3.376303 3.864193 2.506303 0.000000 16 H 3.316489 3.864224 3.376037 4.306476 2.508826 17 H 3.113877 3.666231 2.560504 4.888375 4.306416 18 H 5.438266 4.194202 3.796041 4.217897 4.504762 19 H 4.724070 3.260439 2.721647 4.173673 4.932195 20 H 6.293140 3.795970 4.194239 2.597706 3.824740 21 H 5.698347 2.720987 3.260041 2.495956 4.310774 22 H 4.535521 1.092930 2.234803 2.489880 4.054591 23 H 2.931526 2.234820 1.092933 4.403299 4.817426 16 17 18 19 20 16 H 0.000000 17 H 2.506239 0.000000 18 H 3.824350 2.597744 0.000000 19 H 4.310909 2.496053 1.800938 0.000000 20 H 4.505186 4.218078 2.259082 2.900484 0.000000 21 H 4.931962 4.173364 2.900837 2.288740 1.800940 22 H 4.817340 4.402815 4.420428 3.340137 3.666735 23 H 4.054322 2.489500 3.667227 2.232494 4.420732 21 22 23 21 H 0.000000 22 H 2.231490 0.000000 23 H 3.340158 2.697901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303553 1.357173 0.297103 2 6 0 -0.846087 0.698469 1.436122 3 6 0 -0.846016 -0.698771 1.435966 4 6 0 -1.303410 -1.357207 0.296715 5 6 0 -2.401780 -0.761515 -0.515772 6 6 0 -2.401681 0.761483 -0.515765 7 6 0 1.466883 1.139692 -0.243306 8 6 0 1.467049 -1.139554 -0.243176 9 8 0 2.154875 0.000126 0.218511 10 8 0 1.949311 2.219689 0.057789 11 8 0 1.949636 -2.219502 0.057843 12 6 0 0.277271 0.704191 -1.026196 13 6 0 0.277327 -0.704268 -1.026108 14 1 0 -1.153410 2.444170 0.191817 15 1 0 -0.348849 1.254190 2.245639 16 1 0 -0.348793 -1.254636 2.245389 17 1 0 -1.153252 -2.444205 0.191367 18 1 0 -3.376284 -1.129517 -0.087911 19 1 0 -2.352905 -1.144371 -1.569753 20 1 0 -3.376338 1.129565 -0.088332 21 1 0 -2.352292 1.144369 -1.569715 22 1 0 -0.142425 1.348835 -1.802588 23 1 0 -0.142038 -1.349066 -1.802556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578202 0.8581122 0.6509585 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 468.6248543618 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000770 -0.000058 0.000234 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) = -0.515047721225E-01 A.U. after 13 cycles NFock= 12 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 0.000034100 -0.000013348 -0.000013204 2 6 0.000008082 -0.000013553 0.000014928 3 6 0.000008355 0.000005297 -0.000006337 4 6 -0.000024586 -0.000070841 0.000053904 5 6 0.000021755 0.000059451 -0.000037472 6 6 -0.000050161 0.000027742 -0.000012913 7 6 -0.000001449 -0.000003597 0.000003452 8 6 -0.000002438 0.000006591 -0.000014599 9 8 0.000004394 -0.000007061 0.000005301 10 8 -0.000003898 -0.000002459 0.000000306 11 8 0.000011591 0.000005613 0.000003619 12 6 0.000024812 0.000017050 -0.000008135 13 6 -0.000030078 -0.000020840 0.000003588 14 1 0.000011247 0.000003349 0.000005619 15 1 -0.000001597 0.000004398 0.000005863 16 1 -0.000001749 0.000002628 0.000000668 17 1 -0.000009632 -0.000002891 0.000002840 18 1 -0.000001073 0.000000266 -0.000001248 19 1 0.000000875 -0.000005788 0.000000393 20 1 0.000003214 0.000001811 -0.000000036 21 1 -0.000004253 0.000004063 -0.000001517 22 1 0.000002770 -0.000004749 -0.000000015 23 1 -0.000000280 0.000006869 -0.000005004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070841 RMS 0.000018243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066791 RMS 0.000008482 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 15 17 18 21 23 24 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06447 0.00077 0.00388 0.00799 0.00943 Eigenvalues --- 0.00973 0.01107 0.01364 0.01607 0.01948 Eigenvalues --- 0.02171 0.02575 0.02882 0.03177 0.03401 Eigenvalues --- 0.03454 0.03570 0.03605 0.03758 0.03806 Eigenvalues --- 0.03944 0.04069 0.04113 0.04417 0.05077 Eigenvalues --- 0.05832 0.06588 0.06685 0.07056 0.07304 Eigenvalues --- 0.08203 0.10005 0.10064 0.10274 0.10594 Eigenvalues --- 0.11524 0.13528 0.15491 0.15712 0.21261 Eigenvalues --- 0.26382 0.28122 0.29732 0.30780 0.31246 Eigenvalues --- 0.32660 0.33124 0.33206 0.33883 0.34015 Eigenvalues --- 0.34265 0.35280 0.35646 0.35827 0.37247 Eigenvalues --- 0.38647 0.40809 0.47568 0.52981 0.54119 Eigenvalues --- 0.72022 1.20873 1.21949 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.56998 0.56156 -0.14678 -0.13657 -0.12863 D85 D77 R5 D1 D74 1 0.12370 0.12361 0.12286 -0.12003 0.11884 RFO step: Lambda0=2.115555439D-10 Lambda=-1.03219944D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043166 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00003 0.00000 0.00004 0.00004 2.63249 R2 2.81657 0.00005 0.00000 0.00020 0.00020 2.81677 R3 4.08658 0.00001 0.00000 -0.00025 -0.00025 4.08633 R4 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R5 2.64040 0.00001 0.00000 0.00003 0.00003 2.64043 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63252 0.00001 0.00000 -0.00006 -0.00006 2.63246 R8 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R9 2.81652 0.00007 0.00000 0.00037 0.00037 2.81689 R10 4.08588 0.00001 0.00000 0.00059 0.00059 4.08648 R11 2.08317 0.00001 0.00000 0.00000 0.00000 2.08317 R12 2.87805 -0.00001 0.00000 -0.00010 -0.00010 2.87794 R13 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R14 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R16 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R17 2.66258 0.00000 0.00000 -0.00004 -0.00004 2.66255 R18 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R19 2.81420 0.00000 0.00000 0.00003 0.00003 2.81424 R20 2.66252 0.00000 0.00000 0.00003 0.00003 2.66256 R21 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.81429 0.00000 0.00000 -0.00007 -0.00007 2.81422 R23 2.66160 0.00003 0.00000 0.00009 0.00009 2.66169 R24 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R25 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.09312 0.00000 0.00000 -0.00022 -0.00022 2.09290 A2 1.68857 0.00000 0.00000 0.00014 0.00014 1.68871 A3 2.09397 0.00000 0.00000 -0.00010 -0.00010 2.09388 A4 1.65507 0.00000 0.00000 0.00021 0.00021 1.65528 A5 2.02902 0.00000 0.00000 0.00013 0.00013 2.02915 A6 1.71099 0.00000 0.00000 0.00014 0.00014 1.71113 A7 2.06324 0.00000 0.00000 0.00005 0.00005 2.06329 A8 2.10714 0.00000 0.00000 0.00004 0.00004 2.10718 A9 2.10014 0.00000 0.00000 -0.00004 -0.00004 2.10010 A10 2.06318 0.00001 0.00000 0.00014 0.00014 2.06332 A11 2.10016 0.00000 0.00000 -0.00005 -0.00005 2.10011 A12 2.10720 0.00000 0.00000 -0.00006 -0.00006 2.10714 A13 2.09309 -0.00001 0.00000 -0.00007 -0.00007 2.09302 A14 1.68863 0.00000 0.00000 -0.00007 -0.00007 1.68855 A15 2.09381 0.00001 0.00000 0.00018 0.00018 2.09399 A16 1.65546 -0.00001 0.00000 -0.00042 -0.00042 1.65504 A17 2.02906 0.00001 0.00000 -0.00002 -0.00002 2.02904 A18 1.71098 0.00000 0.00000 0.00028 0.00028 1.71125 A19 1.98191 0.00001 0.00000 0.00016 0.00016 1.98207 A20 1.87549 0.00000 0.00000 -0.00002 -0.00002 1.87546 A21 1.92141 -0.00001 0.00000 -0.00021 -0.00021 1.92120 A22 1.90376 0.00000 0.00000 0.00004 0.00004 1.90380 A23 1.91888 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A25 1.98201 -0.00001 0.00000 -0.00003 -0.00003 1.98197 A26 1.87552 0.00000 0.00000 -0.00015 -0.00015 1.87538 A27 1.92128 0.00000 0.00000 0.00007 0.00007 1.92135 A28 1.90372 0.00000 0.00000 0.00010 0.00010 1.90382 A29 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A30 1.85771 0.00000 0.00000 0.00001 0.00001 1.85772 A31 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A32 1.90270 0.00000 0.00000 0.00002 0.00002 1.90273 A33 2.35205 0.00000 0.00000 -0.00003 -0.00003 2.35202 A34 2.02847 -0.00001 0.00000 -0.00012 -0.00012 2.02835 A35 1.90270 0.00001 0.00000 0.00004 0.00004 1.90274 A36 2.35198 0.00001 0.00000 0.00008 0.00008 2.35206 A37 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A38 1.74564 0.00000 0.00000 -0.00010 -0.00010 1.74553 A39 1.87753 0.00000 0.00000 0.00009 0.00009 1.87762 A40 1.54667 0.00000 0.00000 0.00004 0.00004 1.54671 A41 1.86750 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A42 2.10333 0.00000 0.00000 0.00001 0.00001 2.10334 A43 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A44 1.74583 0.00000 0.00000 0.00001 0.00001 1.74584 A45 1.87758 0.00000 0.00000 -0.00003 -0.00003 1.87755 A46 1.54675 0.00000 0.00000 -0.00007 -0.00007 1.54668 A47 1.86748 -0.00001 0.00000 -0.00002 -0.00002 1.86746 A48 2.10317 0.00001 0.00000 0.00011 0.00011 2.10328 A49 2.20174 0.00000 0.00000 -0.00004 -0.00004 2.20170 D1 0.58767 0.00000 0.00000 0.00026 0.00026 0.58793 D2 -2.72365 0.00001 0.00000 0.00053 0.00053 -2.72311 D3 -1.14981 0.00000 0.00000 -0.00003 -0.00003 -1.14984 D4 1.82206 0.00000 0.00000 0.00025 0.00025 1.82231 D5 -2.95339 0.00000 0.00000 -0.00026 -0.00026 -2.95364 D6 0.01848 0.00000 0.00000 0.00002 0.00002 0.01850 D7 -0.56194 0.00000 0.00000 -0.00091 -0.00091 -0.56285 D8 1.54509 0.00000 0.00000 -0.00090 -0.00090 1.54419 D9 -2.72188 0.00000 0.00000 -0.00093 -0.00093 -2.72281 D10 1.19461 0.00000 0.00000 -0.00066 -0.00066 1.19395 D11 -2.98155 0.00000 0.00000 -0.00065 -0.00065 -2.98220 D12 -0.96533 0.00000 0.00000 -0.00068 -0.00068 -0.96600 D13 2.96476 0.00000 0.00000 -0.00036 -0.00036 2.96439 D14 -1.21140 0.00000 0.00000 -0.00036 -0.00036 -1.21176 D15 0.80482 0.00000 0.00000 -0.00039 -0.00039 0.80443 D16 -0.94308 0.00000 0.00000 -0.00029 -0.00029 -0.94337 D17 1.00391 0.00000 0.00000 -0.00033 -0.00033 1.00358 D18 -3.05077 0.00000 0.00000 -0.00029 -0.00029 -3.05106 D19 -3.05391 0.00000 0.00000 -0.00012 -0.00012 -3.05403 D20 -1.10692 0.00000 0.00000 -0.00016 -0.00016 -1.10709 D21 1.12159 0.00000 0.00000 -0.00013 -0.00013 1.12146 D22 1.18020 0.00000 0.00000 -0.00032 -0.00032 1.17988 D23 3.12719 0.00000 0.00000 -0.00036 -0.00036 3.12682 D24 -0.92749 0.00000 0.00000 -0.00033 -0.00033 -0.92782 D25 0.00003 0.00000 0.00000 0.00008 0.00008 0.00011 D26 2.97265 0.00000 0.00000 0.00026 0.00026 2.97292 D27 -2.97254 0.00000 0.00000 -0.00020 -0.00020 -2.97274 D28 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D29 -0.58795 0.00000 0.00000 0.00034 0.00034 -0.58761 D30 1.15002 -0.00001 0.00000 -0.00022 -0.00022 1.14980 D31 2.95357 0.00000 0.00000 0.00011 0.00011 2.95368 D32 2.72332 0.00000 0.00000 0.00015 0.00015 2.72348 D33 -1.82190 -0.00001 0.00000 -0.00041 -0.00041 -1.82230 D34 -0.01834 0.00000 0.00000 -0.00008 -0.00008 -0.01842 D35 0.56255 0.00000 0.00000 -0.00101 -0.00101 0.56154 D36 -1.54444 0.00000 0.00000 -0.00115 -0.00115 -1.54559 D37 2.72248 0.00000 0.00000 -0.00104 -0.00104 2.72144 D38 -1.19430 0.00000 0.00000 -0.00066 -0.00066 -1.19496 D39 2.98190 0.00000 0.00000 -0.00079 -0.00079 2.98111 D40 0.96563 0.00000 0.00000 -0.00068 -0.00068 0.96495 D41 -2.96464 0.00000 0.00000 -0.00074 -0.00074 -2.96538 D42 1.21156 0.00000 0.00000 -0.00088 -0.00088 1.21068 D43 -0.80470 0.00000 0.00000 -0.00077 -0.00077 -0.80547 D44 0.94278 0.00000 0.00000 -0.00009 -0.00009 0.94269 D45 -1.00428 0.00001 0.00000 -0.00007 -0.00007 -1.00435 D46 3.05033 0.00001 0.00000 0.00001 0.00001 3.05034 D47 3.05365 -0.00001 0.00000 -0.00026 -0.00026 3.05340 D48 1.10659 0.00000 0.00000 -0.00024 -0.00024 1.10636 D49 -1.12198 0.00000 0.00000 -0.00016 -0.00016 -1.12214 D50 -1.18034 -0.00001 0.00000 -0.00032 -0.00032 -1.18066 D51 -3.12740 0.00000 0.00000 -0.00030 -0.00030 -3.12770 D52 0.92721 0.00000 0.00000 -0.00022 -0.00022 0.92699 D53 -0.00036 0.00000 0.00000 0.00120 0.00120 0.00084 D54 -2.09144 0.00000 0.00000 0.00134 0.00134 -2.09010 D55 2.16087 0.00000 0.00000 0.00127 0.00127 2.16214 D56 2.09063 0.00000 0.00000 0.00131 0.00131 2.09194 D57 -0.00045 0.00000 0.00000 0.00144 0.00144 0.00100 D58 -2.03132 0.00000 0.00000 0.00138 0.00138 -2.02995 D59 -2.16167 0.00000 0.00000 0.00135 0.00135 -2.16032 D60 2.03044 0.00000 0.00000 0.00149 0.00149 2.03192 D61 -0.00044 0.00000 0.00000 0.00142 0.00142 0.00098 D62 -3.12436 0.00000 0.00000 0.00015 0.00015 -3.12421 D63 0.00921 0.00000 0.00000 0.00009 0.00009 0.00931 D64 1.94916 0.00000 0.00000 -0.00012 -0.00012 1.94904 D65 -0.00564 0.00000 0.00000 -0.00017 -0.00017 -0.00581 D66 -2.68749 0.00000 0.00000 -0.00013 -0.00013 -2.68762 D67 -1.20256 0.00000 0.00000 -0.00019 -0.00019 -1.20275 D68 3.12582 0.00000 0.00000 -0.00024 -0.00024 3.12558 D69 0.44397 0.00000 0.00000 -0.00020 -0.00020 0.44377 D70 3.12421 0.00000 0.00000 0.00016 0.00016 3.12437 D71 -0.00923 0.00000 0.00000 0.00001 0.00001 -0.00922 D72 -1.94922 0.00000 0.00000 -0.00009 -0.00009 -1.94931 D73 0.00570 0.00000 0.00000 -0.00012 -0.00012 0.00558 D74 2.68725 0.00000 0.00000 -0.00004 -0.00004 2.68721 D75 1.20266 0.00000 0.00000 -0.00027 -0.00027 1.20239 D76 -3.12560 0.00000 0.00000 -0.00030 -0.00030 -3.12590 D77 -0.44405 0.00000 0.00000 -0.00022 -0.00022 -0.44427 D78 0.00020 -0.00001 0.00000 0.00026 0.00026 0.00045 D79 -1.86259 0.00000 0.00000 0.00026 0.00026 -1.86233 D80 1.77255 0.00000 0.00000 0.00012 0.00012 1.77267 D81 1.86275 0.00000 0.00000 0.00017 0.00017 1.86292 D82 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00013 D83 -2.64808 0.00000 0.00000 0.00003 0.00003 -2.64805 D84 -1.77200 0.00000 0.00000 0.00013 0.00013 -1.77188 D85 2.64839 0.00000 0.00000 0.00013 0.00013 2.64852 D86 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.150509D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982501 1.301366 0.182758 2 6 0 0.881036 0.616427 1.391541 3 6 0 -0.334173 0.000613 1.701960 4 6 0 -1.378384 0.104824 0.785814 5 6 0 -1.529049 1.341718 -0.032343 6 6 0 -0.204598 2.013347 -0.370125 7 6 0 1.856998 -1.288176 -0.554111 8 6 0 -0.124858 -2.293220 -0.047148 9 8 0 1.273916 -2.401530 0.082776 10 8 0 3.076628 -1.240780 -0.547607 11 8 0 -0.783295 -3.198197 0.439944 12 6 0 0.776885 -0.423520 -1.105047 13 6 0 -0.447851 -1.044672 -0.791857 14 1 0 1.967232 1.644312 -0.174896 15 1 0 1.773486 0.426552 2.007065 16 1 0 -0.408421 -0.679085 2.564449 17 1 0 -2.284510 -0.510358 0.911122 18 1 0 -2.166640 2.060032 0.555558 19 1 0 -2.094090 1.113707 -0.974995 20 1 0 -0.201491 3.055976 0.055385 21 1 0 -0.104148 2.123961 -1.482561 22 1 0 0.969431 0.226532 -1.962277 23 1 0 -1.376398 -0.963479 -1.362560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.394486 1.397254 0.000000 4 C 2.714621 2.394498 1.393040 0.000000 5 C 2.521067 2.891712 2.496817 1.490632 0.000000 6 C 1.490570 2.496688 2.891612 2.521195 1.522942 7 C 2.830804 2.892330 3.398833 3.768759 4.319016 8 C 3.768308 3.398189 2.892207 2.831213 3.896760 9 O 3.715690 3.312896 3.313306 3.716285 4.677795 10 O 3.373619 3.468448 4.270266 4.841053 5.305379 11 O 4.840479 4.269295 3.467965 3.373975 4.624935 12 C 2.162394 2.706526 3.048544 2.915422 3.095817 13 C 2.915420 3.048346 2.706412 2.162471 2.727766 14 H 1.102372 2.165663 3.394230 3.806065 3.512245 15 H 2.172338 1.100632 2.171806 3.395474 3.987913 16 H 3.395483 2.171812 1.100633 2.172300 3.476030 17 H 3.806076 3.394278 2.165716 1.102368 2.211568 18 H 3.260620 3.474362 2.985528 2.120661 1.126110 19 H 3.292571 3.833948 3.391515 2.151866 1.122432 20 H 2.120547 2.984724 3.473335 3.260046 2.169974 21 H 2.151919 3.391711 3.834408 3.293343 2.178389 22 H 2.399294 3.377562 3.895774 3.616497 3.348236 23 H 3.616896 3.895790 3.377423 2.399330 2.665841 6 7 8 9 10 6 C 0.000000 7 C 3.896675 0.000000 8 C 4.319396 2.279227 0.000000 9 O 4.677847 1.408959 1.408965 0.000000 10 O 4.624638 1.220568 3.406993 2.234836 0.000000 11 O 5.305778 3.406974 1.220566 2.234808 4.439115 12 C 2.727954 1.489230 2.329821 2.360188 2.503492 13 C 3.096531 2.329838 1.489224 2.360197 3.538370 14 H 2.211593 2.958960 4.460641 4.112897 3.113427 15 H 3.475883 3.083324 3.901366 3.456950 3.317306 16 H 3.987789 3.902376 3.083226 3.457712 4.705949 17 H 3.512366 4.461389 2.959894 4.114010 5.603856 18 H 2.169949 5.350843 4.845918 5.653891 6.293186 19 H 2.178395 4.642982 4.043009 4.981891 5.697596 20 H 1.126119 4.845670 5.350727 5.653490 5.437993 21 H 1.122426 4.043611 4.644601 4.982911 4.723659 22 H 2.665708 2.250566 3.348782 3.343900 2.931651 23 H 3.349557 3.348712 2.250527 3.343824 4.535470 11 12 13 14 15 11 O 0.000000 12 C 3.538360 0.000000 13 C 2.503503 1.408508 0.000000 14 H 5.602974 2.560866 3.666592 0.000000 15 H 4.704444 3.376548 3.864298 2.506279 0.000000 16 H 3.316621 3.864643 3.376389 4.306497 2.508750 17 H 3.114503 3.666689 2.561044 4.888695 4.306532 18 H 5.438380 4.194040 3.795912 4.218445 4.505521 19 H 4.723637 3.259214 2.720707 4.173253 4.931836 20 H 6.292937 3.796144 4.194499 2.597919 3.824063 21 H 5.699353 2.721836 3.261201 2.496130 4.310939 22 H 4.535580 1.092925 2.234845 2.490068 4.054897 23 H 2.931682 2.234837 1.092930 4.403519 4.817502 16 17 18 19 20 16 H 0.000000 17 H 2.506326 0.000000 18 H 3.824885 2.597542 0.000000 19 H 4.310830 2.496254 1.800940 0.000000 20 H 4.504321 4.217818 2.259178 2.901038 0.000000 21 H 4.932336 4.174126 2.900325 2.288691 1.800945 22 H 4.817663 4.403131 4.419972 3.338708 3.667120 23 H 4.054536 2.489903 3.666780 2.231589 4.421197 21 22 23 21 H 0.000000 22 H 2.232249 0.000000 23 H 3.341452 2.697907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303190 1.357202 0.297365 2 6 0 -0.845980 0.698076 1.436270 3 6 0 -0.846326 -0.699177 1.435846 4 6 0 -1.303725 -1.357419 0.296520 5 6 0 -2.401699 -0.761033 -0.516352 6 6 0 -2.401783 0.761909 -0.515358 7 6 0 1.466982 1.139655 -0.243251 8 6 0 1.467005 -1.139572 -0.243265 9 8 0 2.154884 0.000049 0.218545 10 8 0 1.949524 2.219615 0.057789 11 8 0 1.949519 -2.219499 0.057931 12 6 0 0.277305 0.704278 -1.026143 13 6 0 0.277384 -0.704230 -1.026250 14 1 0 -1.152865 2.444234 0.192546 15 1 0 -0.348830 1.253452 2.246079 16 1 0 -0.349503 -1.255298 2.245346 17 1 0 -1.153998 -2.444461 0.190997 18 1 0 -3.376462 -1.129469 -0.089484 19 1 0 -2.351928 -1.143218 -1.570540 20 1 0 -3.376159 1.129708 -0.087037 21 1 0 -2.353085 1.145472 -1.569088 22 1 0 -0.142417 1.349021 -1.802433 23 1 0 -0.142008 -1.348886 -1.802796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577805 0.8580801 0.6509449 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 468.6195483672 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000013 0.000037 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) = -0.515047751234E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.000020956 0.000017029 0.000006405 2 6 -0.000008826 -0.000002155 0.000000887 3 6 -0.000002051 0.000002265 -0.000001174 4 6 0.000012692 0.000072085 -0.000041796 5 6 -0.000012848 -0.000061013 0.000036446 6 6 0.000033052 -0.000020966 0.000007425 7 6 -0.000003479 0.000001258 -0.000001843 8 6 0.000003793 -0.000001755 0.000006569 9 8 0.000000512 0.000004552 -0.000005737 10 8 0.000002082 0.000001881 0.000002060 11 8 -0.000007615 -0.000004096 -0.000000707 12 6 -0.000021078 -0.000012679 0.000014176 13 6 0.000023786 0.000008849 -0.000011686 14 1 -0.000009327 -0.000000951 -0.000006213 15 1 0.000001236 -0.000003693 -0.000003661 16 1 0.000002072 -0.000002352 -0.000000786 17 1 0.000009152 0.000001373 -0.000004515 18 1 0.000001972 -0.000000969 0.000001871 19 1 -0.000001913 0.000003951 0.000000741 20 1 -0.000003722 0.000000169 -0.000001614 21 1 0.000002931 -0.000003260 0.000000557 22 1 -0.000000744 -0.000001682 -0.000001490 23 1 -0.000000722 0.000002161 0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072085 RMS 0.000015669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068314 RMS 0.000007227 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 15 17 18 21 23 24 31 32 33 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06418 -0.00051 0.00393 0.00802 0.00941 Eigenvalues --- 0.00968 0.01118 0.01349 0.01664 0.01939 Eigenvalues --- 0.02173 0.02571 0.02881 0.03184 0.03396 Eigenvalues --- 0.03454 0.03576 0.03604 0.03756 0.03816 Eigenvalues --- 0.03946 0.04068 0.04121 0.04424 0.05073 Eigenvalues --- 0.05832 0.06588 0.06694 0.07064 0.07375 Eigenvalues --- 0.08227 0.10006 0.10063 0.10275 0.10592 Eigenvalues --- 0.11547 0.13531 0.15497 0.15723 0.21300 Eigenvalues --- 0.26386 0.28128 0.29813 0.30788 0.31249 Eigenvalues --- 0.32671 0.33124 0.33207 0.33902 0.34022 Eigenvalues --- 0.34289 0.35283 0.35668 0.35838 0.37274 Eigenvalues --- 0.38687 0.40847 0.47653 0.53017 0.54157 Eigenvalues --- 0.72071 1.20873 1.21955 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.57082 0.56013 -0.14600 -0.13619 -0.12707 D85 D77 R5 D1 D74 1 0.12430 0.12427 0.12330 -0.11976 0.11940 RFO step: Lambda0=5.815125811D-10 Lambda=-5.07041916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06870318 RMS(Int)= 0.00249010 Iteration 2 RMS(Cart)= 0.00321248 RMS(Int)= 0.00062682 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00062681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 -0.00065 -0.00047 2.63201 R2 2.81677 -0.00004 0.00000 0.00996 0.00993 2.82670 R3 4.08633 0.00000 0.00000 0.01225 0.01224 4.09858 R4 2.08318 -0.00001 0.00000 0.00173 0.00173 2.08491 R5 2.64043 -0.00001 0.00000 0.00215 0.00256 2.64298 R6 2.07989 0.00000 0.00000 0.00052 0.00052 2.08041 R7 2.63246 -0.00001 0.00000 0.00007 0.00029 2.63275 R8 2.07989 0.00000 0.00000 -0.00030 -0.00030 2.07960 R9 2.81689 -0.00007 0.00000 0.02144 0.02141 2.83830 R10 4.08648 0.00000 0.00000 0.00595 0.00574 4.09222 R11 2.08317 -0.00001 0.00000 -0.00017 -0.00017 2.08300 R12 2.87794 0.00000 0.00000 -0.00527 -0.00534 2.87260 R13 2.12804 0.00000 0.00000 0.00037 0.00037 2.12841 R14 2.12109 0.00000 0.00000 -0.00195 -0.00195 2.11914 R15 2.12806 0.00000 0.00000 -0.00141 -0.00141 2.12665 R16 2.12108 0.00000 0.00000 0.00145 0.00145 2.12252 R17 2.66255 0.00000 0.00000 -0.00102 -0.00071 2.66184 R18 2.30654 0.00000 0.00000 -0.00036 -0.00036 2.30618 R19 2.81424 0.00000 0.00000 0.00122 0.00109 2.81532 R20 2.66256 0.00000 0.00000 -0.00012 0.00021 2.66277 R21 2.30654 0.00001 0.00000 -0.00027 -0.00027 2.30626 R22 2.81422 0.00000 0.00000 -0.00359 -0.00370 2.81053 R23 2.66169 -0.00003 0.00000 0.00312 0.00238 2.66408 R24 2.06533 0.00000 0.00000 -0.00054 -0.00054 2.06479 R25 2.06534 0.00000 0.00000 -0.00019 -0.00019 2.06515 A1 2.09290 0.00000 0.00000 0.01170 0.01065 2.10355 A2 1.68871 0.00000 0.00000 -0.00779 -0.00764 1.68107 A3 2.09388 0.00000 0.00000 -0.00972 -0.00944 2.08443 A4 1.65528 0.00000 0.00000 -0.01468 -0.01523 1.64006 A5 2.02915 0.00000 0.00000 0.00073 0.00151 2.03067 A6 1.71113 0.00000 0.00000 0.01596 0.01638 1.72752 A7 2.06329 -0.00001 0.00000 0.00767 0.00687 2.07016 A8 2.10718 0.00000 0.00000 -0.00294 -0.00252 2.10466 A9 2.10010 0.00000 0.00000 -0.00475 -0.00435 2.09575 A10 2.06332 0.00000 0.00000 0.00031 -0.00046 2.06285 A11 2.10011 0.00000 0.00000 -0.00030 0.00010 2.10021 A12 2.10714 0.00000 0.00000 0.00057 0.00093 2.10807 A13 2.09302 0.00001 0.00000 -0.02480 -0.02553 2.06748 A14 1.68855 0.00000 0.00000 0.01025 0.01030 1.69885 A15 2.09399 0.00000 0.00000 0.01032 0.01039 2.10437 A16 1.65504 0.00000 0.00000 0.00756 0.00685 1.66188 A17 2.02904 -0.00001 0.00000 0.00767 0.00828 2.03732 A18 1.71125 0.00000 0.00000 -0.00090 -0.00046 1.71079 A19 1.98207 0.00000 0.00000 0.00428 0.00086 1.98293 A20 1.87546 0.00000 0.00000 -0.01256 -0.01157 1.86390 A21 1.92120 0.00000 0.00000 -0.00093 0.00014 1.92134 A22 1.90380 0.00000 0.00000 0.00024 0.00134 1.90514 A23 1.91890 0.00000 0.00000 0.00376 0.00464 1.92353 A24 1.85771 0.00000 0.00000 0.00495 0.00441 1.86213 A25 1.98197 0.00000 0.00000 0.00086 -0.00239 1.97958 A26 1.87538 0.00000 0.00000 0.00376 0.00469 1.88007 A27 1.92135 0.00000 0.00000 -0.00584 -0.00482 1.91653 A28 1.90382 0.00000 0.00000 0.00737 0.00853 1.91235 A29 1.91890 0.00000 0.00000 -0.00318 -0.00244 1.91645 A30 1.85772 0.00000 0.00000 -0.00289 -0.00336 1.85436 A31 2.02840 0.00000 0.00000 -0.00112 -0.00094 2.02746 A32 1.90273 0.00000 0.00000 0.00138 0.00100 1.90373 A33 2.35202 0.00000 0.00000 -0.00029 -0.00011 2.35191 A34 2.02835 0.00001 0.00000 -0.00460 -0.00444 2.02391 A35 1.90274 0.00000 0.00000 0.00143 0.00107 1.90381 A36 2.35206 0.00000 0.00000 0.00324 0.00340 2.35546 A37 1.88433 0.00000 0.00000 -0.00094 -0.00085 1.88348 A38 1.74553 0.00000 0.00000 0.03878 0.03969 1.78522 A39 1.87762 0.00000 0.00000 -0.01768 -0.01931 1.85832 A40 1.54671 0.00000 0.00000 -0.01384 -0.01319 1.53352 A41 1.86748 0.00001 0.00000 -0.00234 -0.00210 1.86537 A42 2.10334 0.00000 0.00000 -0.00565 -0.00559 2.09775 A43 2.20172 0.00000 0.00000 0.00626 0.00604 2.20776 A44 1.74584 0.00000 0.00000 -0.04065 -0.03963 1.70621 A45 1.87755 0.00000 0.00000 0.02073 0.01898 1.89653 A46 1.54668 0.00000 0.00000 0.00957 0.01024 1.55692 A47 1.86746 0.00000 0.00000 0.00055 0.00078 1.86824 A48 2.10328 0.00000 0.00000 0.00901 0.00904 2.11232 A49 2.20170 0.00000 0.00000 -0.00599 -0.00617 2.19553 D1 0.58793 0.00000 0.00000 -0.01756 -0.01801 0.56992 D2 -2.72311 -0.00001 0.00000 -0.01807 -0.01844 -2.74156 D3 -1.14984 0.00000 0.00000 0.00184 0.00232 -1.14751 D4 1.82231 0.00000 0.00000 0.00133 0.00189 1.82419 D5 -2.95364 0.00000 0.00000 -0.00970 -0.00988 -2.96352 D6 0.01850 0.00000 0.00000 -0.01020 -0.01032 0.00818 D7 -0.56285 0.00000 0.00000 0.11332 0.11316 -0.44969 D8 1.54419 0.00000 0.00000 0.12574 0.12567 1.66986 D9 -2.72281 0.00000 0.00000 0.12136 0.12176 -2.60105 D10 1.19395 0.00000 0.00000 0.09765 0.09694 1.29089 D11 -2.98220 0.00000 0.00000 0.11007 0.10945 -2.87275 D12 -0.96600 0.00000 0.00000 0.10569 0.10554 -0.86047 D13 2.96439 0.00000 0.00000 0.10819 0.10780 3.07219 D14 -1.21176 0.00000 0.00000 0.12061 0.12031 -1.09145 D15 0.80443 0.00000 0.00000 0.11622 0.11640 0.92083 D16 -0.94337 0.00000 0.00000 0.06222 0.06214 -0.88123 D17 1.00358 0.00000 0.00000 0.07000 0.06958 1.07316 D18 -3.05106 0.00000 0.00000 0.06763 0.06742 -2.98364 D19 -3.05403 0.00000 0.00000 0.05437 0.05525 -2.99879 D20 -1.10709 0.00000 0.00000 0.06215 0.06269 -1.04439 D21 1.12146 0.00000 0.00000 0.05978 0.06053 1.18199 D22 1.17988 0.00000 0.00000 0.05391 0.05418 1.23405 D23 3.12682 0.00001 0.00000 0.06169 0.06162 -3.09474 D24 -0.92782 0.00000 0.00000 0.05932 0.05946 -0.86836 D25 0.00011 0.00000 0.00000 -0.02612 -0.02596 -0.02584 D26 2.97292 0.00000 0.00000 -0.02219 -0.02208 2.95084 D27 -2.97274 0.00000 0.00000 -0.02579 -0.02570 -2.99844 D28 0.00006 0.00000 0.00000 -0.02186 -0.02182 -0.02176 D29 -0.58761 0.00000 0.00000 -0.01596 -0.01533 -0.60294 D30 1.14980 0.00000 0.00000 -0.00628 -0.00694 1.14285 D31 2.95368 0.00000 0.00000 0.00169 0.00179 2.95547 D32 2.72348 0.00000 0.00000 -0.01982 -0.01914 2.70434 D33 -1.82230 0.00001 0.00000 -0.01013 -0.01075 -1.83306 D34 -0.01842 0.00000 0.00000 -0.00217 -0.00202 -0.02044 D35 0.56154 0.00000 0.00000 0.11050 0.11040 0.67193 D36 -1.54559 0.00000 0.00000 0.11625 0.11615 -1.42944 D37 2.72144 0.00000 0.00000 0.11785 0.11724 2.83868 D38 -1.19496 0.00000 0.00000 0.09878 0.09946 -1.09550 D39 2.98111 0.00000 0.00000 0.10453 0.10522 3.08632 D40 0.96495 0.00000 0.00000 0.10612 0.10630 1.07125 D41 -2.96538 0.00000 0.00000 0.09444 0.09479 -2.87059 D42 1.21068 0.00000 0.00000 0.10019 0.10054 1.31122 D43 -0.80547 0.00000 0.00000 0.10178 0.10163 -0.70385 D44 0.94269 0.00000 0.00000 0.07138 0.07133 1.01402 D45 -1.00435 -0.00001 0.00000 0.08093 0.08121 -0.92314 D46 3.05034 -0.00001 0.00000 0.07925 0.07941 3.12975 D47 3.05340 0.00001 0.00000 0.04922 0.04834 3.10174 D48 1.10636 0.00000 0.00000 0.05877 0.05822 1.16458 D49 -1.12214 0.00001 0.00000 0.05709 0.05643 -1.06571 D50 -1.18066 0.00000 0.00000 0.05846 0.05816 -1.12250 D51 -3.12770 0.00000 0.00000 0.06800 0.06803 -3.05966 D52 0.92699 0.00000 0.00000 0.06633 0.06624 0.99323 D53 0.00084 0.00000 0.00000 -0.14927 -0.14924 -0.14840 D54 -2.09010 0.00000 0.00000 -0.15977 -0.15966 -2.24976 D55 2.16214 0.00000 0.00000 -0.15875 -0.15913 2.00301 D56 2.09194 0.00000 0.00000 -0.16227 -0.16240 1.92954 D57 0.00100 0.00000 0.00000 -0.17278 -0.17282 -0.17182 D58 -2.02995 0.00000 0.00000 -0.17175 -0.17229 -2.20224 D59 -2.16032 0.00000 0.00000 -0.15405 -0.15364 -2.31396 D60 2.03192 0.00000 0.00000 -0.16456 -0.16406 1.86787 D61 0.00098 0.00000 0.00000 -0.16353 -0.16353 -0.16255 D62 -3.12421 0.00000 0.00000 -0.00665 -0.00710 -3.13132 D63 0.00931 0.00000 0.00000 -0.01076 -0.01108 -0.00178 D64 1.94904 0.00000 0.00000 0.01249 0.01142 1.96046 D65 -0.00581 0.00000 0.00000 0.01698 0.01715 0.01134 D66 -2.68762 0.00000 0.00000 0.01832 0.01837 -2.66925 D67 -1.20275 0.00000 0.00000 0.00729 0.00638 -1.19637 D68 3.12558 0.00000 0.00000 0.01178 0.01212 3.13770 D69 0.44377 0.00000 0.00000 0.01313 0.01333 0.45711 D70 3.12437 0.00000 0.00000 0.00769 0.00813 3.13249 D71 -0.00922 0.00000 0.00000 0.00084 0.00116 -0.00806 D72 -1.94931 0.00000 0.00000 0.00334 0.00443 -1.94488 D73 0.00558 0.00000 0.00000 0.00985 0.00965 0.01523 D74 2.68721 0.00000 0.00000 0.01460 0.01464 2.70185 D75 1.20239 0.00000 0.00000 -0.00526 -0.00436 1.19803 D76 -3.12590 0.00000 0.00000 0.00124 0.00085 -3.12504 D77 -0.44427 0.00000 0.00000 0.00600 0.00584 -0.43843 D78 0.00045 0.00000 0.00000 -0.08831 -0.08824 -0.08779 D79 -1.86233 0.00000 0.00000 -0.05128 -0.05160 -1.91393 D80 1.77267 0.00000 0.00000 -0.06166 -0.06221 1.71046 D81 1.86292 0.00000 0.00000 -0.05289 -0.05249 1.81043 D82 0.00013 0.00000 0.00000 -0.01586 -0.01584 -0.01571 D83 -2.64805 0.00000 0.00000 -0.02624 -0.02645 -2.67450 D84 -1.77188 0.00000 0.00000 -0.05859 -0.05798 -1.82986 D85 2.64852 0.00000 0.00000 -0.02157 -0.02134 2.62719 D86 0.00034 0.00000 0.00000 -0.03194 -0.03195 -0.03161 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.311791 0.001800 NO RMS Displacement 0.068640 0.001200 NO Predicted change in Energy=-1.409858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969311 1.331415 0.177897 2 6 0 0.881817 0.649495 1.389188 3 6 0 -0.310458 -0.011920 1.700818 4 6 0 -1.365433 0.071038 0.794656 5 6 0 -1.546936 1.346376 0.022346 6 6 0 -0.238564 1.984763 -0.415121 7 6 0 1.864196 -1.319955 -0.506260 8 6 0 -0.161781 -2.279224 -0.098921 9 8 0 1.227411 -2.429837 0.082622 10 8 0 3.082905 -1.303536 -0.444663 11 8 0 -0.859496 -3.173569 0.351376 12 6 0 0.831370 -0.420725 -1.092926 13 6 0 -0.421973 -1.009194 -0.827815 14 1 0 1.947895 1.712682 -0.160104 15 1 0 1.776801 0.496169 2.011674 16 1 0 -0.355317 -0.703500 2.555656 17 1 0 -2.254839 -0.569889 0.909488 18 1 0 -2.098785 2.059670 0.697060 19 1 0 -2.207049 1.167756 -0.866407 20 1 0 -0.226911 3.067811 -0.109608 21 1 0 -0.165722 1.973607 -1.535892 22 1 0 1.080676 0.223865 -1.939219 23 1 0 -1.328914 -0.876949 -1.423002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392802 0.000000 3 C 2.400343 1.398607 0.000000 4 C 2.723962 2.395457 1.393192 0.000000 5 C 2.521095 2.872759 2.488195 1.501963 0.000000 6 C 1.495826 2.508730 2.910173 2.528979 1.520116 7 C 2.880738 2.904569 3.363222 3.749366 4.361716 8 C 3.793773 3.446877 2.898591 2.787650 3.883083 9 O 3.771300 3.362861 3.290884 3.672085 4.686194 10 O 3.434797 3.467294 4.217377 4.817996 5.354957 11 O 4.865132 4.327244 3.481158 3.313600 4.583747 12 C 2.168874 2.703480 3.045636 2.937812 3.165883 13 C 2.902684 3.060428 2.720473 2.165510 2.745365 14 H 1.103285 2.160370 3.396681 3.818993 3.518709 15 H 2.170809 1.100905 2.170584 3.396395 3.965792 16 H 3.398420 2.172957 1.100474 2.172870 3.469814 17 H 3.813833 3.399356 2.172130 1.102278 2.227155 18 H 3.195794 3.369218 2.914984 2.121788 1.126306 19 H 3.347628 3.859715 3.402842 2.161073 1.121399 20 H 2.128069 3.053510 3.573425 3.330852 2.173297 21 H 2.153551 3.377381 3.799941 3.238908 2.174690 22 H 2.391914 3.361399 3.903936 3.671632 3.465850 23 H 3.566733 3.889187 3.397613 2.412058 2.660778 6 7 8 9 10 6 C 0.000000 7 C 3.918043 0.000000 8 C 4.276384 2.278312 0.000000 9 O 4.678196 1.408586 1.409076 0.000000 10 O 4.673964 1.220376 3.405803 2.233706 0.000000 11 O 5.251805 3.404397 1.220421 2.231714 4.435451 12 C 2.718556 1.489806 2.329896 2.361206 2.503800 13 C 3.027826 2.329492 1.487267 2.359573 3.538024 14 H 2.218032 3.053476 4.515506 4.211707 3.235242 15 H 3.488114 3.105791 3.989426 3.547475 3.313373 16 H 4.008230 3.831655 3.093080 3.406048 4.602535 17 H 3.513715 4.419659 2.884373 4.033507 5.555491 18 H 2.168636 5.345565 4.817839 5.621102 6.282086 19 H 2.178552 4.784709 4.080910 5.063481 5.853953 20 H 1.125375 4.876735 5.347443 5.690003 5.493252 21 H 1.123190 4.003530 4.489039 4.893947 4.741732 22 H 2.676571 2.247366 3.346021 3.339387 2.928408 23 H 3.223985 3.351510 2.254277 3.348606 4.539083 11 12 13 14 15 11 O 0.000000 12 C 3.538812 0.000000 13 C 2.503285 1.409769 0.000000 14 H 5.658490 2.582288 3.670248 0.000000 15 H 4.813900 3.372399 3.894024 2.495155 0.000000 16 H 3.348774 3.847121 3.397906 4.303263 2.506202 17 H 3.006264 3.681928 2.563320 4.900727 4.313399 18 H 5.389075 4.235826 3.815085 4.150995 4.380972 19 H 4.705953 3.436069 2.815510 4.249631 4.960387 20 H 6.290270 3.775812 4.144375 2.562949 3.889478 21 H 5.525986 2.631204 3.076384 2.535400 4.305977 22 H 4.533614 1.092640 2.239109 2.476670 4.020982 23 H 2.939938 2.232469 1.092831 4.363322 4.829898 16 17 18 19 20 16 H 0.000000 17 H 2.517122 0.000000 18 H 3.758879 2.642737 0.000000 19 H 4.317526 2.485055 1.803237 0.000000 20 H 4.619839 4.287646 2.273978 2.846735 0.000000 21 H 4.893221 4.100446 2.954693 2.294475 1.798697 22 H 4.808949 4.457672 4.519859 3.584828 3.625643 23 H 4.099719 2.528267 3.702850 2.293847 4.301226 21 22 23 21 H 0.000000 22 H 2.185813 0.000000 23 H 3.080816 2.698963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334890 1.379809 0.238026 2 6 0 -0.877562 0.776022 1.406868 3 6 0 -0.828889 -0.620550 1.464472 4 6 0 -1.271438 -1.340811 0.357062 5 6 0 -2.419348 -0.792370 -0.441317 6 6 0 -2.385152 0.719309 -0.597549 7 6 0 1.495232 1.119982 -0.232663 8 6 0 1.442026 -1.157599 -0.254932 9 8 0 2.159218 -0.039116 0.214246 10 8 0 2.000571 2.185070 0.082835 11 8 0 1.899728 -2.249055 0.042826 12 6 0 0.299373 0.720610 -1.026353 13 6 0 0.260738 -0.688629 -1.027324 14 1 0 -1.221983 2.469926 0.111004 15 1 0 -0.413659 1.377602 2.203667 16 1 0 -0.310202 -1.124843 2.293747 17 1 0 -1.091490 -2.425952 0.285611 18 1 0 -3.362207 -1.086769 0.099895 19 1 0 -2.458534 -1.285083 -1.447913 20 1 0 -3.380925 1.151553 -0.300784 21 1 0 -2.235878 0.986930 -1.678129 22 1 0 -0.089751 1.381917 -1.804246 23 1 0 -0.192045 -1.315103 -1.799850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566913 0.8559676 0.6502463 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 468.3921948716 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010457 0.000661 0.003961 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509766194654E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002294534 0.001051286 0.000786006 2 6 -0.000764563 -0.000002541 -0.000708939 3 6 -0.000414764 -0.000170266 -0.001183148 4 6 0.001001903 0.008375032 -0.003279369 5 6 -0.001012202 -0.006919502 0.004039511 6 6 0.004050006 -0.002011978 0.001028951 7 6 0.000202077 -0.000002675 -0.000237784 8 6 0.000330587 -0.000533880 0.000776771 9 8 0.000295987 0.000615569 -0.000086073 10 8 0.000368126 0.000162509 -0.000025052 11 8 -0.001040339 -0.000545123 -0.000092112 12 6 -0.001969016 -0.000860855 0.001051777 13 6 0.001840524 0.000629053 -0.001427804 14 1 -0.001058277 -0.000338444 -0.000824957 15 1 0.000045508 -0.000019436 -0.000145535 16 1 0.000183332 -0.000083105 0.000025037 17 1 0.000651194 0.000628830 -0.000255527 18 1 -0.000158320 -0.000023357 -0.000383720 19 1 0.000438659 -0.000169721 -0.000199499 20 1 -0.000460788 -0.000273061 0.000643653 21 1 0.000122739 0.000381088 0.000108847 22 1 -0.000168755 0.000111820 -0.000150785 23 1 -0.000189085 -0.000001244 0.000539754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008375032 RMS 0.001691987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007722340 RMS 0.000800868 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 28 30 31 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06588 0.00113 0.00183 0.00821 0.00909 Eigenvalues --- 0.00952 0.01063 0.01362 0.01720 0.01937 Eigenvalues --- 0.02170 0.02580 0.02885 0.03175 0.03393 Eigenvalues --- 0.03464 0.03555 0.03603 0.03753 0.03821 Eigenvalues --- 0.03963 0.04063 0.04167 0.04498 0.05085 Eigenvalues --- 0.05834 0.06586 0.06733 0.07071 0.07466 Eigenvalues --- 0.08211 0.10005 0.10075 0.10267 0.10584 Eigenvalues --- 0.11563 0.13510 0.15471 0.15733 0.21406 Eigenvalues --- 0.26365 0.28103 0.30089 0.30789 0.31266 Eigenvalues --- 0.32708 0.33123 0.33207 0.33943 0.34034 Eigenvalues --- 0.34430 0.35281 0.35731 0.35889 0.37262 Eigenvalues --- 0.38787 0.40956 0.48105 0.52982 0.54328 Eigenvalues --- 0.72171 1.20873 1.21967 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D85 1 -0.57166 -0.56065 0.14743 0.13390 -0.12877 D2 R5 D1 D69 D74 1 0.12816 -0.12367 0.11981 0.11848 -0.11794 RFO step: Lambda0=1.094055479D-05 Lambda=-7.94486021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04304084 RMS(Int)= 0.00091155 Iteration 2 RMS(Cart)= 0.00119880 RMS(Int)= 0.00024069 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00024069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 -0.00168 0.00000 0.00007 0.00016 2.63218 R2 2.82670 -0.00411 0.00000 -0.01015 -0.01018 2.81652 R3 4.09858 -0.00032 0.00000 -0.01208 -0.01206 4.08652 R4 2.08491 -0.00080 0.00000 -0.00168 -0.00168 2.08323 R5 2.64298 -0.00135 0.00000 -0.00285 -0.00266 2.64033 R6 2.08041 -0.00004 0.00000 -0.00044 -0.00044 2.07997 R7 2.63275 -0.00119 0.00000 -0.00011 -0.00002 2.63273 R8 2.07960 0.00006 0.00000 0.00019 0.00019 2.07979 R9 2.83830 -0.00772 0.00000 -0.02407 -0.02409 2.81421 R10 4.09222 -0.00003 0.00000 -0.00768 -0.00777 4.08445 R11 2.08300 -0.00092 0.00000 -0.00006 -0.00006 2.08294 R12 2.87260 0.00047 0.00000 0.00565 0.00559 2.87819 R13 2.12841 -0.00017 0.00000 0.00010 0.00010 2.12851 R14 2.11914 -0.00007 0.00000 0.00134 0.00134 2.12048 R15 2.12665 -0.00009 0.00000 0.00086 0.00086 2.12751 R16 2.12252 -0.00010 0.00000 -0.00084 -0.00084 2.12169 R17 2.66184 0.00004 0.00000 0.00049 0.00060 2.66244 R18 2.30618 0.00037 0.00000 0.00031 0.00031 2.30648 R19 2.81532 -0.00002 0.00000 -0.00068 -0.00073 2.81459 R20 2.66277 0.00046 0.00000 -0.00015 -0.00002 2.66275 R21 2.30626 0.00096 0.00000 0.00042 0.00042 2.30668 R22 2.81053 0.00073 0.00000 0.00362 0.00359 2.81411 R23 2.66408 -0.00214 0.00000 -0.00209 -0.00237 2.66171 R24 2.06479 0.00014 0.00000 0.00079 0.00079 2.06558 R25 2.06515 -0.00014 0.00000 0.00001 0.00001 2.06516 A1 2.10355 -0.00010 0.00000 -0.00473 -0.00508 2.09847 A2 1.68107 0.00019 0.00000 0.00503 0.00502 1.68609 A3 2.08443 0.00036 0.00000 0.00822 0.00833 2.09276 A4 1.64006 -0.00026 0.00000 0.00853 0.00832 1.64838 A5 2.03067 -0.00017 0.00000 -0.00454 -0.00429 2.02638 A6 1.72752 -0.00020 0.00000 -0.01131 -0.01110 1.71641 A7 2.07016 -0.00057 0.00000 -0.00571 -0.00598 2.06417 A8 2.10466 0.00013 0.00000 0.00158 0.00173 2.10639 A9 2.09575 0.00045 0.00000 0.00413 0.00426 2.10001 A10 2.06285 -0.00005 0.00000 -0.00049 -0.00076 2.06209 A11 2.10021 -0.00013 0.00000 0.00011 0.00025 2.10045 A12 2.10807 0.00020 0.00000 -0.00002 0.00011 2.10817 A13 2.06748 0.00087 0.00000 0.01957 0.01937 2.08685 A14 1.69885 -0.00024 0.00000 -0.00887 -0.00898 1.68987 A15 2.10437 -0.00028 0.00000 -0.00896 -0.00897 2.09540 A16 1.66188 0.00054 0.00000 0.00188 0.00161 1.66350 A17 2.03732 -0.00055 0.00000 -0.00577 -0.00559 2.03173 A18 1.71079 -0.00036 0.00000 -0.00428 -0.00406 1.70673 A19 1.98293 -0.00018 0.00000 -0.00091 -0.00207 1.98086 A20 1.86390 0.00014 0.00000 0.00808 0.00842 1.87232 A21 1.92134 0.00011 0.00000 0.00266 0.00302 1.92437 A22 1.90514 -0.00008 0.00000 -0.00292 -0.00248 1.90266 A23 1.92353 0.00001 0.00000 -0.00402 -0.00377 1.91976 A24 1.86213 0.00000 0.00000 -0.00273 -0.00293 1.85920 A25 1.97958 0.00026 0.00000 0.00383 0.00269 1.98227 A26 1.88007 0.00013 0.00000 -0.00074 -0.00041 1.87965 A27 1.91653 -0.00015 0.00000 0.00204 0.00240 1.91893 A28 1.91235 -0.00039 0.00000 -0.00863 -0.00819 1.90416 A29 1.91645 0.00001 0.00000 0.00090 0.00113 1.91758 A30 1.85436 0.00014 0.00000 0.00242 0.00225 1.85661 A31 2.02746 0.00034 0.00000 0.00072 0.00080 2.02826 A32 1.90373 -0.00031 0.00000 -0.00059 -0.00074 1.90298 A33 2.35191 -0.00003 0.00000 -0.00011 -0.00003 2.35188 A34 2.02391 0.00100 0.00000 0.00453 0.00459 2.02850 A35 1.90381 -0.00056 0.00000 -0.00074 -0.00087 1.90295 A36 2.35546 -0.00044 0.00000 -0.00380 -0.00374 2.35172 A37 1.88348 0.00000 0.00000 0.00053 0.00056 1.88403 A38 1.78522 -0.00034 0.00000 -0.02672 -0.02633 1.75889 A39 1.85832 -0.00011 0.00000 0.01358 0.01288 1.87119 A40 1.53352 0.00030 0.00000 0.01147 0.01177 1.54529 A41 1.86537 0.00059 0.00000 0.00179 0.00188 1.86725 A42 2.09775 -0.00014 0.00000 0.00279 0.00283 2.10058 A43 2.20776 -0.00043 0.00000 -0.00526 -0.00534 2.20242 A44 1.70621 0.00026 0.00000 0.02579 0.02624 1.73245 A45 1.89653 -0.00034 0.00000 -0.01210 -0.01290 1.88363 A46 1.55692 -0.00018 0.00000 -0.00738 -0.00707 1.54984 A47 1.86824 0.00027 0.00000 -0.00080 -0.00074 1.86751 A48 2.11232 -0.00020 0.00000 -0.00613 -0.00612 2.10619 A49 2.19553 0.00005 0.00000 0.00476 0.00475 2.20028 D1 0.56992 -0.00050 0.00000 0.01107 0.01094 0.58086 D2 -2.74156 -0.00035 0.00000 0.01147 0.01135 -2.73021 D3 -1.14751 -0.00029 0.00000 -0.00111 -0.00088 -1.14839 D4 1.82419 -0.00014 0.00000 -0.00071 -0.00047 1.82372 D5 -2.96352 -0.00026 0.00000 0.00704 0.00699 -2.95653 D6 0.00818 -0.00011 0.00000 0.00744 0.00740 0.01559 D7 -0.44969 -0.00004 0.00000 -0.06655 -0.06661 -0.51630 D8 1.66986 -0.00027 0.00000 -0.07552 -0.07553 1.59433 D9 -2.60105 -0.00012 0.00000 -0.07200 -0.07184 -2.67289 D10 1.29089 0.00001 0.00000 -0.05625 -0.05657 1.23432 D11 -2.87275 -0.00023 0.00000 -0.06523 -0.06549 -2.93824 D12 -0.86047 -0.00007 0.00000 -0.06170 -0.06180 -0.92227 D13 3.07219 -0.00039 0.00000 -0.06539 -0.06556 3.00664 D14 -1.09145 -0.00062 0.00000 -0.07437 -0.07448 -1.16592 D15 0.92083 -0.00047 0.00000 -0.07084 -0.07078 0.85005 D16 -0.88123 -0.00025 0.00000 -0.04118 -0.04121 -0.92244 D17 1.07316 0.00022 0.00000 -0.04527 -0.04550 1.02766 D18 -2.98364 -0.00015 0.00000 -0.04443 -0.04447 -3.02812 D19 -2.99879 -0.00014 0.00000 -0.03858 -0.03829 -3.03707 D20 -1.04439 0.00034 0.00000 -0.04267 -0.04257 -1.08697 D21 1.18199 -0.00004 0.00000 -0.04183 -0.04155 1.14044 D22 1.23405 0.00012 0.00000 -0.03394 -0.03384 1.20021 D23 -3.09474 0.00060 0.00000 -0.03802 -0.03813 -3.13287 D24 -0.86836 0.00023 0.00000 -0.03719 -0.03710 -0.90546 D25 -0.02584 -0.00013 0.00000 0.01353 0.01362 -0.01223 D26 2.95084 0.00000 0.00000 0.01084 0.01089 2.96173 D27 -2.99844 -0.00025 0.00000 0.01339 0.01346 -2.98499 D28 -0.02176 -0.00012 0.00000 0.01069 0.01073 -0.01103 D29 -0.60294 -0.00011 0.00000 0.00800 0.00824 -0.59469 D30 1.14285 0.00058 0.00000 0.00953 0.00921 1.15207 D31 2.95547 -0.00009 0.00000 -0.00375 -0.00369 2.95178 D32 2.70434 -0.00021 0.00000 0.01069 0.01097 2.71531 D33 -1.83306 0.00048 0.00000 0.01222 0.01194 -1.82111 D34 -0.02044 -0.00019 0.00000 -0.00106 -0.00096 -0.02140 D35 0.67193 -0.00019 0.00000 -0.06366 -0.06362 0.60831 D36 -1.42944 -0.00008 0.00000 -0.06499 -0.06503 -1.49446 D37 2.83868 -0.00022 0.00000 -0.06756 -0.06778 2.77090 D38 -1.09550 -0.00040 0.00000 -0.05842 -0.05806 -1.15355 D39 3.08632 -0.00028 0.00000 -0.05975 -0.05946 3.02686 D40 1.07125 -0.00042 0.00000 -0.06232 -0.06221 1.00904 D41 -2.87059 -0.00016 0.00000 -0.05342 -0.05320 -2.92380 D42 1.31122 -0.00005 0.00000 -0.05476 -0.05461 1.25661 D43 -0.70385 -0.00019 0.00000 -0.05732 -0.05735 -0.76120 D44 1.01402 -0.00037 0.00000 -0.05156 -0.05154 0.96248 D45 -0.92314 -0.00068 0.00000 -0.05803 -0.05784 -0.98098 D46 3.12975 -0.00057 0.00000 -0.05716 -0.05708 3.07267 D47 3.10174 0.00059 0.00000 -0.03273 -0.03300 3.06874 D48 1.16458 0.00028 0.00000 -0.03920 -0.03930 1.12528 D49 -1.06571 0.00038 0.00000 -0.03833 -0.03854 -1.10425 D50 -1.12250 0.00007 0.00000 -0.03902 -0.03913 -1.16163 D51 -3.05966 -0.00024 0.00000 -0.04549 -0.04542 -3.10509 D52 0.99323 -0.00014 0.00000 -0.04462 -0.04466 0.94857 D53 -0.14840 0.00015 0.00000 0.08718 0.08717 -0.06123 D54 -2.24976 0.00009 0.00000 0.09171 0.09172 -2.15803 D55 2.00301 0.00014 0.00000 0.09326 0.09309 2.09610 D56 1.92954 0.00016 0.00000 0.09480 0.09477 2.02431 D57 -0.17182 0.00010 0.00000 0.09933 0.09933 -0.07250 D58 -2.20224 0.00015 0.00000 0.10088 0.10069 -2.10155 D59 -2.31396 0.00012 0.00000 0.08747 0.08763 -2.22633 D60 1.86787 0.00006 0.00000 0.09200 0.09218 1.96005 D61 -0.16255 0.00012 0.00000 0.09354 0.09355 -0.06900 D62 -3.13132 -0.00002 0.00000 0.00846 0.00825 -3.12306 D63 -0.00178 0.00003 0.00000 0.01024 0.01008 0.00831 D64 1.96046 -0.00011 0.00000 -0.00993 -0.01042 1.95003 D65 0.01134 -0.00006 0.00000 -0.01452 -0.01445 -0.00310 D66 -2.66925 0.00000 0.00000 -0.01165 -0.01162 -2.68088 D67 -1.19637 -0.00004 0.00000 -0.00769 -0.00810 -1.20447 D68 3.13770 0.00001 0.00000 -0.01227 -0.01212 3.12558 D69 0.45711 0.00007 0.00000 -0.00940 -0.00930 0.44780 D70 3.13249 -0.00002 0.00000 -0.00640 -0.00620 3.12630 D71 -0.00806 0.00002 0.00000 -0.00232 -0.00217 -0.01023 D72 -1.94488 0.00014 0.00000 -0.00352 -0.00301 -1.94789 D73 0.01523 -0.00005 0.00000 -0.00684 -0.00693 0.00830 D74 2.70185 0.00023 0.00000 -0.00951 -0.00947 2.69238 D75 1.19803 0.00019 0.00000 0.00166 0.00207 1.20010 D76 -3.12504 -0.00001 0.00000 -0.00166 -0.00185 -3.12689 D77 -0.43843 0.00027 0.00000 -0.00433 -0.00439 -0.44282 D78 -0.08779 0.00052 0.00000 0.06012 0.06016 -0.02763 D79 -1.91393 0.00024 0.00000 0.03621 0.03610 -1.87783 D80 1.71046 0.00002 0.00000 0.04280 0.04258 1.75304 D81 1.81043 0.00034 0.00000 0.03653 0.03670 1.84713 D82 -0.01571 0.00006 0.00000 0.01262 0.01264 -0.00307 D83 -2.67450 -0.00016 0.00000 0.01921 0.01912 -2.65538 D84 -1.82986 0.00040 0.00000 0.03638 0.03665 -1.79320 D85 2.62719 0.00013 0.00000 0.01247 0.01259 2.63978 D86 -0.03161 -0.00009 0.00000 0.01907 0.01908 -0.01253 Item Value Threshold Converged? Maximum Force 0.007722 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.189646 0.001800 NO RMS Displacement 0.043062 0.001200 NO Predicted change in Energy=-4.725775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976978 1.310682 0.182380 2 6 0 0.880035 0.625743 1.391344 3 6 0 -0.327389 -0.006601 1.698660 4 6 0 -1.373955 0.095334 0.784733 5 6 0 -1.536783 1.344378 -0.009708 6 6 0 -0.215154 2.000697 -0.386926 7 6 0 1.861200 -1.297124 -0.536473 8 6 0 -0.136016 -2.287070 -0.062045 9 8 0 1.259884 -2.408231 0.087123 10 8 0 3.080990 -1.260928 -0.513728 11 8 0 -0.809437 -3.187312 0.413383 12 6 0 0.796448 -0.421222 -1.099917 13 6 0 -0.437911 -1.031850 -0.804267 14 1 0 1.958529 1.668563 -0.169415 15 1 0 1.773055 0.449053 2.010030 16 1 0 -0.392604 -0.694324 2.555427 17 1 0 -2.273027 -0.531299 0.902804 18 1 0 -2.137873 2.062728 0.615872 19 1 0 -2.141721 1.141639 -0.932789 20 1 0 -0.209495 3.061274 -0.009252 21 1 0 -0.124834 2.062114 -1.504349 22 1 0 1.008240 0.225065 -1.955623 23 1 0 -1.358955 -0.934961 -1.384420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392887 0.000000 3 C 2.394935 1.397202 0.000000 4 C 2.714182 2.393696 1.393181 0.000000 5 C 2.521314 2.884509 2.491244 1.489215 0.000000 6 C 1.490439 2.500436 2.896810 2.519128 1.523072 7 C 2.845917 2.894232 3.383960 3.761748 4.336047 8 C 3.773899 3.410158 2.887428 2.815204 3.892596 9 O 3.730874 3.324196 3.299138 3.700217 4.681111 10 O 3.394792 3.468866 4.252651 4.834458 5.325925 11 O 4.845265 4.283703 3.464279 3.351470 4.609149 12 C 2.162491 2.703610 3.044166 2.920511 3.122477 13 C 2.909096 3.050460 2.707026 2.161398 2.735928 14 H 1.102398 2.164854 3.394303 3.806690 3.513944 15 H 2.171739 1.100671 2.171736 3.395606 3.979444 16 H 3.395167 2.171929 1.100575 2.173009 3.470644 17 H 3.804529 3.393997 2.166611 1.102244 2.211990 18 H 3.233541 3.431334 2.955064 2.117244 1.126360 19 H 3.316393 3.846915 3.396289 2.152696 1.122111 20 H 2.123445 3.013397 3.513221 3.283775 2.170121 21 H 2.150278 3.384961 3.818360 3.266255 2.177773 22 H 2.398040 3.373302 3.897609 3.633350 3.393610 23 H 3.599216 3.892781 3.381030 2.401449 2.667741 6 7 8 9 10 6 C 0.000000 7 C 3.899901 0.000000 8 C 4.300785 2.279023 0.000000 9 O 4.673233 1.408905 1.409067 0.000000 10 O 4.638841 1.220539 3.406774 2.234670 0.000000 11 O 5.282906 3.406955 1.220641 2.235062 4.439134 12 C 2.719813 1.489419 2.329819 2.360517 2.503569 13 C 3.069224 2.329806 1.489164 2.360404 3.538298 14 H 2.209643 2.989900 4.477240 4.144172 3.156008 15 H 3.479364 3.088945 3.927393 3.482096 3.317240 16 H 3.994004 3.873351 3.074709 3.429391 4.669755 17 H 3.508453 4.444079 2.929246 4.082851 5.586092 18 H 2.169401 5.348746 4.836087 5.640373 6.289612 19 H 2.178900 4.704041 4.066582 5.021226 5.764083 20 H 1.125831 4.854006 5.349109 5.664261 5.455568 21 H 1.122748 4.020646 4.582114 4.943098 4.722420 22 H 2.666528 2.249130 3.347504 3.342213 2.929766 23 H 3.304748 3.349563 2.252211 3.345786 4.536240 11 12 13 14 15 11 O 0.000000 12 C 3.538389 0.000000 13 C 2.503341 1.408516 0.000000 14 H 5.619680 2.565827 3.665814 0.000000 15 H 4.737267 3.373857 3.873205 2.504313 0.000000 16 H 3.313170 3.853566 3.376910 4.305325 2.508954 17 H 3.071813 3.666699 2.555835 4.888263 4.307879 18 H 5.419286 4.210009 3.805664 4.189577 4.454546 19 H 4.725142 3.332162 2.764695 4.203860 4.946244 20 H 6.291532 3.785400 4.175870 2.581788 3.851196 21 H 5.630529 2.679419 3.187593 2.505461 4.307530 22 H 4.534364 1.093058 2.235355 2.485412 4.044937 23 H 2.933795 2.233972 1.092835 4.388653 4.821543 16 17 18 19 20 16 H 0.000000 17 H 2.508731 0.000000 18 H 3.795941 2.613345 0.000000 19 H 4.312519 2.487039 1.801880 0.000000 20 H 4.551442 4.242239 2.259760 2.876007 0.000000 21 H 4.914411 4.139434 2.923639 2.289495 1.800223 22 H 4.812194 4.416945 4.459554 3.436357 3.649017 23 H 4.063759 2.495969 3.687007 2.264720 4.379753 21 22 23 21 H 0.000000 22 H 2.205053 0.000000 23 H 3.243439 2.697322 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309739 1.366180 0.280329 2 6 0 -0.852096 0.722873 1.427872 3 6 0 -0.837975 -0.674184 1.442253 4 6 0 -1.296843 -1.347783 0.312360 5 6 0 -2.411775 -0.767897 -0.486651 6 6 0 -2.391261 0.754014 -0.542454 7 6 0 1.478496 1.130983 -0.238972 8 6 0 1.454849 -1.147902 -0.247655 9 8 0 2.154611 -0.017258 0.218657 10 8 0 1.972817 2.204707 0.065129 11 8 0 1.924719 -2.234144 0.051114 12 6 0 0.285071 0.711003 -1.024926 13 6 0 0.269153 -0.697420 -1.027912 14 1 0 -1.171640 2.454108 0.167987 15 1 0 -0.364945 1.291834 2.234373 16 1 0 -0.330833 -1.216808 2.254430 17 1 0 -1.136274 -2.433811 0.213867 18 1 0 -3.375210 -1.104697 -0.010159 19 1 0 -2.405254 -1.190071 -1.526295 20 1 0 -3.374893 1.149827 -0.163909 21 1 0 -2.301652 1.095611 -1.608214 22 1 0 -0.121483 1.362691 -1.802610 23 1 0 -0.162274 -1.334322 -1.804130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581900 0.8584687 0.6511531 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 468.6681526000 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007416 -0.000734 -0.001449 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514422167565E-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 0.000159462 0.000018782 -0.000095328 2 6 -0.000010330 0.000010582 0.000201212 3 6 0.000247099 -0.000073170 0.000230950 4 6 0.000004027 -0.000749039 0.000317775 5 6 0.000023281 0.000711924 -0.000489375 6 6 -0.000274219 0.000151044 -0.000204750 7 6 0.000079963 -0.000024864 -0.000101354 8 6 -0.000087511 0.000020352 0.000149558 9 8 -0.000169310 0.000060304 -0.000065824 10 8 -0.000001835 0.000043383 0.000065715 11 8 0.000055965 -0.000029834 -0.000111706 12 6 0.000096597 0.000123517 -0.000025353 13 6 -0.000002364 -0.000156835 0.000073570 14 1 0.000059859 -0.000155492 -0.000103394 15 1 0.000006570 -0.000046259 -0.000029249 16 1 -0.000007783 0.000002370 0.000015138 17 1 -0.000093708 0.000016075 0.000141187 18 1 -0.000195698 0.000047580 -0.000169728 19 1 0.000134202 -0.000132435 -0.000080781 20 1 0.000043397 -0.000058338 0.000211658 21 1 -0.000010794 0.000254134 -0.000001604 22 1 -0.000006528 -0.000022280 0.000013801 23 1 -0.000050341 -0.000011502 0.000057882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749039 RMS 0.000178976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913353 RMS 0.000096894 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 17 18 20 21 23 24 30 31 32 33 36 37 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06546 0.00098 0.00402 0.00795 0.00935 Eigenvalues --- 0.00970 0.01073 0.01362 0.01715 0.01939 Eigenvalues --- 0.02176 0.02577 0.02880 0.03192 0.03397 Eigenvalues --- 0.03457 0.03560 0.03604 0.03752 0.03822 Eigenvalues --- 0.03976 0.04072 0.04183 0.04494 0.05098 Eigenvalues --- 0.05853 0.06588 0.06737 0.07072 0.07511 Eigenvalues --- 0.08216 0.10005 0.10069 0.10268 0.10595 Eigenvalues --- 0.11582 0.13533 0.15522 0.15745 0.21426 Eigenvalues --- 0.26386 0.28132 0.30168 0.30802 0.31279 Eigenvalues --- 0.32722 0.33123 0.33207 0.33955 0.34036 Eigenvalues --- 0.34454 0.35287 0.35736 0.35941 0.37298 Eigenvalues --- 0.38821 0.41004 0.48180 0.53005 0.54362 Eigenvalues --- 0.72254 1.20875 1.21970 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 -0.57005 -0.56558 0.14662 0.13510 0.12793 D85 R5 D1 D32 D74 1 -0.12452 -0.12393 0.11930 -0.11575 -0.11495 RFO step: Lambda0=2.271784154D-07 Lambda=-1.62490170D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03063436 RMS(Int)= 0.00057897 Iteration 2 RMS(Cart)= 0.00072217 RMS(Int)= 0.00013849 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00026 0.00000 0.00033 0.00036 2.63254 R2 2.81652 0.00035 0.00000 0.00129 0.00130 2.81783 R3 4.08652 -0.00002 0.00000 0.00366 0.00362 4.09014 R4 2.08323 0.00004 0.00000 -0.00010 -0.00010 2.08313 R5 2.64033 0.00003 0.00000 0.00033 0.00038 2.64071 R6 2.07997 0.00000 0.00000 -0.00006 -0.00006 2.07991 R7 2.63273 0.00029 0.00000 0.00019 0.00020 2.63293 R8 2.07979 0.00001 0.00000 0.00008 0.00008 2.07987 R9 2.81421 0.00091 0.00000 0.00762 0.00763 2.82183 R10 4.08445 -0.00003 0.00000 -0.00013 -0.00014 4.08431 R11 2.08294 0.00008 0.00000 0.00039 0.00039 2.08333 R12 2.87819 -0.00003 0.00000 -0.00092 -0.00089 2.87730 R13 2.12851 0.00004 0.00000 -0.00067 -0.00067 2.12784 R14 2.12048 0.00002 0.00000 0.00065 0.00065 2.12114 R15 2.12751 0.00002 0.00000 0.00069 0.00069 2.12821 R16 2.12169 0.00001 0.00000 -0.00072 -0.00072 2.12097 R17 2.66244 0.00003 0.00000 0.00035 0.00042 2.66286 R18 2.30648 0.00000 0.00000 0.00003 0.00003 2.30652 R19 2.81459 -0.00003 0.00000 -0.00069 -0.00071 2.81388 R20 2.66275 -0.00010 0.00000 -0.00086 -0.00079 2.66196 R21 2.30668 -0.00005 0.00000 -0.00026 -0.00026 2.30642 R22 2.81411 -0.00007 0.00000 0.00004 0.00002 2.81413 R23 2.66171 0.00020 0.00000 0.00011 -0.00005 2.66165 R24 2.06558 -0.00003 0.00000 -0.00049 -0.00049 2.06509 R25 2.06516 0.00001 0.00000 0.00035 0.00035 2.06551 A1 2.09847 0.00007 0.00000 -0.00563 -0.00587 2.09260 A2 1.68609 -0.00003 0.00000 0.00162 0.00171 1.68780 A3 2.09276 -0.00003 0.00000 0.00126 0.00129 2.09405 A4 1.64838 0.00004 0.00000 0.00812 0.00797 1.65635 A5 2.02638 -0.00003 0.00000 0.00373 0.00394 2.03032 A6 1.71641 -0.00003 0.00000 -0.00815 -0.00812 1.70829 A7 2.06417 0.00008 0.00000 -0.00030 -0.00048 2.06370 A8 2.10639 -0.00003 0.00000 0.00038 0.00047 2.10685 A9 2.10001 -0.00005 0.00000 -0.00039 -0.00030 2.09971 A10 2.06209 -0.00007 0.00000 0.00125 0.00106 2.06315 A11 2.10045 0.00004 0.00000 -0.00020 -0.00010 2.10035 A12 2.10817 0.00002 0.00000 -0.00149 -0.00139 2.10678 A13 2.08685 -0.00001 0.00000 0.00679 0.00654 2.09340 A14 1.68987 0.00004 0.00000 0.00072 0.00083 1.69070 A15 2.09540 -0.00001 0.00000 -0.00220 -0.00217 2.09323 A16 1.66350 -0.00007 0.00000 -0.01105 -0.01118 1.65232 A17 2.03173 0.00003 0.00000 -0.00356 -0.00334 2.02839 A18 1.70673 0.00003 0.00000 0.00765 0.00767 1.71440 A19 1.98086 -0.00005 0.00000 0.00213 0.00131 1.98217 A20 1.87232 0.00002 0.00000 0.00331 0.00356 1.87587 A21 1.92437 0.00003 0.00000 -0.00434 -0.00409 1.92027 A22 1.90266 0.00002 0.00000 0.00229 0.00250 1.90516 A23 1.91976 0.00000 0.00000 -0.00153 -0.00127 1.91849 A24 1.85920 -0.00002 0.00000 -0.00190 -0.00202 1.85718 A25 1.98227 -0.00001 0.00000 0.00011 -0.00070 1.98157 A26 1.87965 -0.00003 0.00000 -0.00592 -0.00570 1.87396 A27 1.91893 0.00001 0.00000 0.00254 0.00280 1.92173 A28 1.90416 0.00003 0.00000 0.00035 0.00058 1.90474 A29 1.91758 0.00001 0.00000 0.00163 0.00186 1.91944 A30 1.85661 -0.00001 0.00000 0.00120 0.00108 1.85769 A31 2.02826 0.00003 0.00000 0.00007 0.00011 2.02836 A32 1.90298 -0.00005 0.00000 -0.00047 -0.00054 1.90244 A33 2.35188 0.00002 0.00000 0.00043 0.00047 2.35235 A34 2.02850 0.00000 0.00000 -0.00018 -0.00015 2.02835 A35 1.90295 -0.00006 0.00000 -0.00042 -0.00050 1.90244 A36 2.35172 0.00006 0.00000 0.00057 0.00060 2.35232 A37 1.88403 0.00012 0.00000 0.00064 0.00067 1.88470 A38 1.75889 0.00002 0.00000 -0.01537 -0.01522 1.74367 A39 1.87119 0.00003 0.00000 0.00785 0.00762 1.87881 A40 1.54529 -0.00004 0.00000 -0.00137 -0.00130 1.54400 A41 1.86725 -0.00005 0.00000 0.00015 0.00021 1.86746 A42 2.10058 0.00000 0.00000 0.00363 0.00361 2.10419 A43 2.20242 0.00005 0.00000 0.00026 0.00020 2.20262 A44 1.73245 -0.00001 0.00000 0.01615 0.01628 1.74874 A45 1.88363 0.00000 0.00000 -0.00688 -0.00710 1.87653 A46 1.54984 0.00000 0.00000 -0.00439 -0.00429 1.54555 A47 1.86751 0.00004 0.00000 0.00010 0.00016 1.86767 A48 2.10619 -0.00005 0.00000 -0.00461 -0.00459 2.10161 A49 2.20028 0.00001 0.00000 0.00268 0.00259 2.20287 D1 0.58086 0.00004 0.00000 0.00684 0.00670 0.58756 D2 -2.73021 0.00002 0.00000 0.00472 0.00460 -2.72561 D3 -1.14839 0.00000 0.00000 -0.00252 -0.00245 -1.15085 D4 1.82372 -0.00002 0.00000 -0.00464 -0.00455 1.81917 D5 -2.95653 0.00006 0.00000 0.00579 0.00575 -2.95078 D6 0.01559 0.00004 0.00000 0.00368 0.00365 0.01924 D7 -0.51630 -0.00006 0.00000 -0.05486 -0.05485 -0.57114 D8 1.59433 -0.00005 0.00000 -0.05850 -0.05852 1.53581 D9 -2.67289 -0.00007 0.00000 -0.05902 -0.05893 -2.73181 D10 1.23432 -0.00006 0.00000 -0.04908 -0.04914 1.18518 D11 -2.93824 -0.00005 0.00000 -0.05272 -0.05282 -2.99106 D12 -0.92227 -0.00007 0.00000 -0.05324 -0.05322 -0.97549 D13 3.00664 -0.00008 0.00000 -0.05342 -0.05345 2.95318 D14 -1.16592 -0.00007 0.00000 -0.05706 -0.05713 -1.22305 D15 0.85005 -0.00009 0.00000 -0.05758 -0.05753 0.79251 D16 -0.92244 0.00002 0.00000 -0.02272 -0.02270 -0.94515 D17 1.02766 -0.00002 0.00000 -0.02627 -0.02627 1.00140 D18 -3.02812 0.00002 0.00000 -0.02487 -0.02494 -3.05306 D19 -3.03707 -0.00006 0.00000 -0.01872 -0.01848 -3.05555 D20 -1.08697 -0.00010 0.00000 -0.02227 -0.02204 -1.10901 D21 1.14044 -0.00005 0.00000 -0.02087 -0.02072 1.11972 D22 1.20021 -0.00003 0.00000 -0.02287 -0.02278 1.17743 D23 -3.13287 -0.00006 0.00000 -0.02642 -0.02635 3.12397 D24 -0.90546 -0.00002 0.00000 -0.02502 -0.02502 -0.93048 D25 -0.01223 0.00005 0.00000 0.01743 0.01742 0.00519 D26 2.96173 0.00003 0.00000 0.01437 0.01438 2.97611 D27 -2.98499 0.00007 0.00000 0.01947 0.01944 -2.96555 D28 -0.01103 0.00005 0.00000 0.01641 0.01639 0.00536 D29 -0.59469 0.00002 0.00000 0.00670 0.00681 -0.58788 D30 1.15207 -0.00005 0.00000 -0.00429 -0.00435 1.14771 D31 2.95178 0.00001 0.00000 0.00465 0.00467 2.95645 D32 2.71531 0.00004 0.00000 0.00965 0.00974 2.72505 D33 -1.82111 -0.00002 0.00000 -0.00135 -0.00143 -1.82255 D34 -0.02140 0.00003 0.00000 0.00759 0.00759 -0.01381 D35 0.60831 -0.00006 0.00000 -0.05527 -0.05531 0.55300 D36 -1.49446 -0.00007 0.00000 -0.06173 -0.06172 -1.55619 D37 2.77090 -0.00007 0.00000 -0.05906 -0.05917 2.71173 D38 -1.15355 -0.00006 0.00000 -0.05092 -0.05089 -1.20444 D39 3.02686 -0.00007 0.00000 -0.05738 -0.05730 2.96956 D40 1.00904 -0.00007 0.00000 -0.05472 -0.05475 0.95430 D41 -2.92380 -0.00006 0.00000 -0.05310 -0.05309 -2.97689 D42 1.25661 -0.00007 0.00000 -0.05956 -0.05950 1.19711 D43 -0.76120 -0.00007 0.00000 -0.05689 -0.05695 -0.81815 D44 0.96248 0.00004 0.00000 -0.02000 -0.02000 0.94248 D45 -0.98098 0.00000 0.00000 -0.02467 -0.02466 -1.00565 D46 3.07267 -0.00001 0.00000 -0.02428 -0.02424 3.04844 D47 3.06874 0.00002 0.00000 -0.01508 -0.01531 3.05342 D48 1.12528 -0.00002 0.00000 -0.01974 -0.01998 1.10530 D49 -1.10425 -0.00003 0.00000 -0.01936 -0.01955 -1.12381 D50 -1.16163 0.00004 0.00000 -0.01962 -0.01970 -1.18132 D51 -3.10509 0.00000 0.00000 -0.02429 -0.02436 -3.12945 D52 0.94857 -0.00001 0.00000 -0.02390 -0.02394 0.92463 D53 -0.06123 0.00009 0.00000 0.07394 0.07391 0.01268 D54 -2.15803 0.00011 0.00000 0.08114 0.08119 -2.07684 D55 2.09610 0.00010 0.00000 0.07858 0.07850 2.17460 D56 2.02431 0.00010 0.00000 0.08108 0.08101 2.10532 D57 -0.07250 0.00012 0.00000 0.08829 0.08829 0.01580 D58 -2.10155 0.00011 0.00000 0.08573 0.08560 -2.01595 D59 -2.22633 0.00008 0.00000 0.07925 0.07930 -2.14702 D60 1.96005 0.00010 0.00000 0.08646 0.08658 2.04663 D61 -0.06900 0.00010 0.00000 0.08390 0.08390 0.01489 D62 -3.12306 -0.00002 0.00000 -0.00215 -0.00220 -3.12526 D63 0.00831 -0.00001 0.00000 0.00098 0.00095 0.00925 D64 1.95003 0.00004 0.00000 0.00124 0.00110 1.95114 D65 -0.00310 0.00002 0.00000 -0.00118 -0.00116 -0.00426 D66 -2.68088 0.00000 0.00000 -0.00879 -0.00879 -2.68967 D67 -1.20447 0.00006 0.00000 0.00519 0.00508 -1.19940 D68 3.12558 0.00003 0.00000 0.00277 0.00281 3.12839 D69 0.44780 0.00002 0.00000 -0.00484 -0.00482 0.44298 D70 3.12630 -0.00004 0.00000 -0.00653 -0.00648 3.11981 D71 -0.01023 0.00000 0.00000 -0.00042 -0.00039 -0.01062 D72 -1.94789 0.00000 0.00000 0.00073 0.00085 -1.94704 D73 0.00830 0.00001 0.00000 -0.00032 -0.00034 0.00796 D74 2.69238 0.00002 0.00000 -0.00292 -0.00293 2.68944 D75 1.20010 0.00004 0.00000 0.00846 0.00856 1.20865 D76 -3.12689 0.00005 0.00000 0.00740 0.00737 -3.11953 D77 -0.44282 0.00006 0.00000 0.00480 0.00477 -0.43804 D78 -0.02763 -0.00002 0.00000 0.03031 0.03029 0.00267 D79 -1.87783 -0.00003 0.00000 0.01487 0.01479 -1.86304 D80 1.75304 -0.00002 0.00000 0.02018 0.02006 1.77311 D81 1.84713 -0.00001 0.00000 0.01633 0.01639 1.86352 D82 -0.00307 -0.00001 0.00000 0.00089 0.00089 -0.00219 D83 -2.65538 0.00000 0.00000 0.00619 0.00616 -2.64922 D84 -1.79320 -0.00001 0.00000 0.02566 0.02575 -1.76745 D85 2.63978 -0.00002 0.00000 0.01023 0.01025 2.65003 D86 -0.01253 -0.00001 0.00000 0.01553 0.01552 0.00299 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.143037 0.001800 NO RMS Displacement 0.030620 0.001200 NO Predicted change in Energy=-9.184216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983515 1.302120 0.182963 2 6 0 0.882487 0.616642 1.391507 3 6 0 -0.333533 0.003201 1.704102 4 6 0 -1.377490 0.105011 0.787017 5 6 0 -1.527450 1.340977 -0.037419 6 6 0 -0.203671 2.016940 -0.367571 7 6 0 1.855287 -1.287431 -0.555234 8 6 0 -0.124737 -2.295767 -0.046795 9 8 0 1.274008 -2.401788 0.081917 10 8 0 3.074819 -1.237885 -0.548494 11 8 0 -0.781039 -3.204317 0.436354 12 6 0 0.773535 -0.424517 -1.105174 13 6 0 -0.450031 -1.046595 -0.789354 14 1 0 1.968665 1.640705 -0.177595 15 1 0 1.776023 0.422741 2.004208 16 1 0 -0.408475 -0.674463 2.568114 17 1 0 -2.285158 -0.507167 0.916528 18 1 0 -2.173944 2.057834 0.542278 19 1 0 -2.083673 1.106580 -0.983772 20 1 0 -0.201508 3.056147 0.066440 21 1 0 -0.100919 2.136632 -1.478798 22 1 0 0.964028 0.227600 -1.961133 23 1 0 -1.380532 -0.966849 -1.357243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393078 0.000000 3 C 2.394926 1.397401 0.000000 4 C 2.715197 2.394717 1.393289 0.000000 5 C 2.520917 2.893836 2.499595 1.493250 0.000000 6 C 1.491129 2.496984 2.892030 2.523172 1.522602 7 C 2.830317 2.891649 3.400186 3.767144 4.315040 8 C 3.771711 3.400785 2.897325 2.833437 3.897896 9 O 3.716656 3.313493 3.316571 3.716402 4.676612 10 O 3.370491 3.465429 4.269818 4.838389 5.300246 11 O 4.846219 4.275437 3.477875 3.380882 4.630473 12 C 2.164408 2.707268 3.049684 2.913364 3.090566 13 C 2.918376 3.049281 2.707944 2.161324 2.725204 14 H 1.102344 2.165772 3.394454 3.805993 3.511738 15 H 2.172167 1.100639 2.171705 3.395165 3.990530 16 H 3.396095 2.172082 1.100619 2.172297 3.478923 17 H 3.807343 3.394485 2.165546 1.102450 2.213543 18 H 3.266460 3.484249 2.993069 2.123148 1.126006 19 H 3.287423 3.831461 3.391917 2.153492 1.122457 20 H 2.120016 2.980273 3.466965 3.257509 2.170419 21 H 2.152640 3.393540 3.838814 3.300157 2.178448 22 H 2.398358 3.376122 3.894607 3.612487 3.338824 23 H 3.620660 3.896707 3.377726 2.397236 2.662626 6 7 8 9 10 6 C 0.000000 7 C 3.897870 0.000000 8 C 4.325340 2.279418 0.000000 9 O 4.680890 1.409127 1.408650 0.000000 10 O 4.623323 1.220556 3.407048 2.234952 0.000000 11 O 5.314242 3.407040 1.220504 2.234479 4.438967 12 C 2.731245 1.489041 2.329943 2.359928 2.503471 13 C 3.102231 2.329657 1.489174 2.359655 3.538244 14 H 2.212846 2.954563 4.460409 4.109945 3.106030 15 H 3.476491 3.079239 3.899972 3.453286 3.310715 16 H 3.987962 3.905849 3.089803 3.463463 4.707869 17 H 3.514628 4.462979 2.965552 4.117503 5.604426 18 H 2.170593 5.350704 4.847690 5.655841 6.292938 19 H 2.177812 4.629291 4.036250 4.971756 5.682959 20 H 1.126198 4.845983 5.353662 5.653887 5.436099 21 H 1.122368 4.050175 4.658043 4.992346 4.726324 22 H 2.665464 2.250825 3.349250 3.344223 2.932343 23 H 3.356702 3.349107 2.249515 3.343175 4.536264 11 12 13 14 15 11 O 0.000000 12 C 3.538403 0.000000 13 C 2.503535 1.408487 0.000000 14 H 5.604645 2.560055 3.666867 0.000000 15 H 4.706621 3.375068 3.862414 2.506155 0.000000 16 H 3.329169 3.866868 3.378283 4.306938 2.508760 17 H 3.125309 3.667385 2.562949 4.889322 4.305922 18 H 5.444413 4.190918 3.792440 4.225331 4.518076 19 H 4.722017 3.243861 2.709751 4.166132 4.928784 20 H 6.298103 3.799790 4.198409 2.602437 3.821047 21 H 5.714553 2.731986 3.275691 2.494444 4.311805 22 H 4.535555 1.092799 2.235218 2.487402 4.052326 23 H 2.929615 2.235546 1.093019 4.405455 4.816030 16 17 18 19 20 16 H 0.000000 17 H 2.505527 0.000000 18 H 3.832276 2.594545 0.000000 19 H 4.312110 2.501182 1.800517 0.000000 20 H 4.496516 4.214434 2.261317 2.906252 0.000000 21 H 4.937039 4.183081 2.896272 2.288531 1.800941 22 H 4.817838 4.402047 4.411768 3.319084 3.670178 23 H 4.054480 2.489917 3.658742 2.221035 4.427355 21 22 23 21 H 0.000000 22 H 2.238563 0.000000 23 H 3.359135 2.699695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308442 1.354149 0.296175 2 6 0 -0.848771 0.697910 1.435788 3 6 0 -0.846969 -0.699487 1.438668 4 6 0 -1.299225 -1.361031 0.298897 5 6 0 -2.397168 -0.767634 -0.520978 6 6 0 -2.407417 0.754919 -0.514161 7 6 0 1.461673 1.143575 -0.244947 8 6 0 1.473182 -1.135811 -0.240920 9 8 0 2.154954 0.007874 0.218935 10 8 0 1.938348 2.226292 0.055491 11 8 0 1.963787 -2.212601 0.058177 12 6 0 0.274630 0.700916 -1.027394 13 6 0 0.280665 -0.707552 -1.023311 14 1 0 -1.157457 2.440691 0.187592 15 1 0 -0.349557 1.255594 2.242745 16 1 0 -0.350857 -1.253154 2.250264 17 1 0 -1.149449 -2.448612 0.198242 18 1 0 -3.372573 -1.145599 -0.104306 19 1 0 -2.335745 -1.144958 -1.576328 20 1 0 -3.381374 1.115555 -0.078649 21 1 0 -2.366864 1.143340 -1.566394 22 1 0 -0.149826 1.342284 -1.803728 23 1 0 -0.135948 -1.357368 -1.797175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574463 0.8573725 0.6505974 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 468.5548876002 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002501 0.000194 -0.004357 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514919135500E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384957 -0.000061256 0.000073913 2 6 -0.000029707 0.000018744 -0.000306375 3 6 -0.000280594 0.000061709 -0.000606423 4 6 -0.000021467 0.001791343 -0.000474768 5 6 0.000007739 -0.001548581 0.001001182 6 6 0.000575343 -0.000292483 0.000372655 7 6 -0.000074735 -0.000045184 0.000090408 8 6 0.000072540 -0.000026290 -0.000198738 9 8 0.000365322 -0.000054657 0.000063842 10 8 0.000008702 -0.000029921 -0.000037764 11 8 -0.000126111 0.000003538 0.000177526 12 6 -0.000235338 -0.000062012 0.000089057 13 6 -0.000020702 0.000110679 -0.000123103 14 1 -0.000066289 0.000133932 0.000057601 15 1 -0.000013353 0.000098181 0.000074837 16 1 0.000022491 0.000026211 0.000006723 17 1 0.000125159 0.000055494 -0.000206445 18 1 0.000154247 -0.000047728 0.000067148 19 1 -0.000033872 -0.000022333 0.000064646 20 1 -0.000087661 -0.000020185 -0.000028666 21 1 0.000000543 -0.000086514 0.000010235 22 1 -0.000035284 -0.000028057 -0.000072586 23 1 0.000077984 0.000025372 -0.000094906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791343 RMS 0.000353446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934864 RMS 0.000186819 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 15 17 18 21 23 24 31 32 33 35 36 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06508 0.00122 0.00264 0.00646 0.00887 Eigenvalues --- 0.00959 0.01052 0.01329 0.01709 0.01929 Eigenvalues --- 0.02145 0.02561 0.02866 0.03188 0.03380 Eigenvalues --- 0.03452 0.03602 0.03605 0.03768 0.03809 Eigenvalues --- 0.03984 0.04073 0.04176 0.04478 0.05088 Eigenvalues --- 0.05841 0.06588 0.06729 0.07070 0.07614 Eigenvalues --- 0.08229 0.09999 0.10060 0.10260 0.10615 Eigenvalues --- 0.11596 0.13533 0.15553 0.15753 0.21370 Eigenvalues --- 0.26410 0.28127 0.30412 0.30807 0.31312 Eigenvalues --- 0.32823 0.33124 0.33208 0.33989 0.34057 Eigenvalues --- 0.34567 0.35306 0.35746 0.36302 0.37368 Eigenvalues --- 0.38950 0.41240 0.48238 0.53147 0.54449 Eigenvalues --- 0.72324 1.20879 1.21973 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.57477 0.55941 -0.14546 -0.13561 -0.12558 D85 R5 D77 D1 D32 1 0.12413 0.12407 0.11868 -0.11806 0.11706 RFO step: Lambda0=7.412239609D-07 Lambda=-2.61999238D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525245 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00050 0.00000 -0.00006 -0.00006 2.63248 R2 2.81783 -0.00071 0.00000 -0.00110 -0.00110 2.81673 R3 4.09014 0.00004 0.00000 -0.00379 -0.00379 4.08635 R4 2.08313 -0.00004 0.00000 0.00003 0.00003 2.08316 R5 2.64071 -0.00017 0.00000 -0.00027 -0.00027 2.64043 R6 2.07991 0.00001 0.00000 -0.00001 -0.00001 2.07989 R7 2.63293 -0.00051 0.00000 -0.00044 -0.00045 2.63249 R8 2.07987 -0.00001 0.00000 0.00002 0.00002 2.07989 R9 2.82183 -0.00193 0.00000 -0.00513 -0.00513 2.81670 R10 4.08431 0.00009 0.00000 0.00196 0.00196 4.08627 R11 2.08333 -0.00016 0.00000 -0.00016 -0.00016 2.08317 R12 2.87730 0.00006 0.00000 0.00064 0.00065 2.87795 R13 2.12784 -0.00008 0.00000 0.00020 0.00020 2.12804 R14 2.12114 -0.00003 0.00000 -0.00005 -0.00005 2.12108 R15 2.12821 -0.00003 0.00000 -0.00015 -0.00015 2.12805 R16 2.12097 -0.00002 0.00000 0.00011 0.00011 2.12107 R17 2.66286 -0.00006 0.00000 -0.00034 -0.00034 2.66253 R18 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R19 2.81388 0.00009 0.00000 0.00037 0.00037 2.81424 R20 2.66196 0.00026 0.00000 0.00059 0.00059 2.66256 R21 2.30642 0.00014 0.00000 0.00012 0.00012 2.30654 R22 2.81413 0.00014 0.00000 0.00011 0.00011 2.81424 R23 2.66165 -0.00032 0.00000 0.00005 0.00005 2.66170 R24 2.06509 0.00003 0.00000 0.00024 0.00024 2.06533 R25 2.06551 -0.00002 0.00000 -0.00016 -0.00016 2.06534 A1 2.09260 -0.00015 0.00000 0.00033 0.00032 2.09292 A2 1.68780 0.00006 0.00000 0.00073 0.00073 1.68853 A3 2.09405 0.00006 0.00000 -0.00007 -0.00007 2.09398 A4 1.65635 -0.00004 0.00000 -0.00097 -0.00097 1.65538 A5 2.03032 0.00008 0.00000 -0.00124 -0.00123 2.02909 A6 1.70829 0.00003 0.00000 0.00276 0.00276 1.71106 A7 2.06370 -0.00016 0.00000 -0.00043 -0.00044 2.06326 A8 2.10685 0.00008 0.00000 0.00033 0.00033 2.10718 A9 2.09971 0.00010 0.00000 0.00040 0.00040 2.10011 A10 2.06315 0.00015 0.00000 0.00016 0.00015 2.06330 A11 2.10035 -0.00011 0.00000 -0.00026 -0.00026 2.10010 A12 2.10678 -0.00003 0.00000 0.00037 0.00037 2.10715 A13 2.09340 0.00005 0.00000 -0.00039 -0.00039 2.09300 A14 1.69070 -0.00008 0.00000 -0.00215 -0.00215 1.68855 A15 2.09323 0.00003 0.00000 0.00073 0.00072 2.09395 A16 1.65232 0.00013 0.00000 0.00293 0.00293 1.65524 A17 2.02839 -0.00008 0.00000 0.00064 0.00065 2.02904 A18 1.71440 -0.00007 0.00000 -0.00322 -0.00322 1.71117 A19 1.98217 0.00012 0.00000 -0.00012 -0.00014 1.98202 A20 1.87587 -0.00005 0.00000 -0.00041 -0.00040 1.87547 A21 1.92027 -0.00008 0.00000 0.00103 0.00103 1.92131 A22 1.90516 -0.00007 0.00000 -0.00141 -0.00141 1.90375 A23 1.91849 0.00002 0.00000 0.00036 0.00037 1.91885 A24 1.85718 0.00005 0.00000 0.00055 0.00055 1.85773 A25 1.98157 0.00001 0.00000 0.00046 0.00043 1.98201 A26 1.87396 0.00006 0.00000 0.00147 0.00148 1.87543 A27 1.92173 -0.00002 0.00000 -0.00041 -0.00040 1.92133 A28 1.90474 -0.00007 0.00000 -0.00100 -0.00099 1.90374 A29 1.91944 0.00000 0.00000 -0.00057 -0.00056 1.91888 A30 1.85769 0.00002 0.00000 0.00007 0.00006 1.85775 A31 2.02836 -0.00004 0.00000 0.00002 0.00002 2.02838 A32 1.90244 0.00006 0.00000 0.00030 0.00030 1.90274 A33 2.35235 -0.00002 0.00000 -0.00033 -0.00033 2.35202 A34 2.02835 0.00004 0.00000 0.00003 0.00003 2.02837 A35 1.90244 0.00004 0.00000 0.00031 0.00031 1.90275 A36 2.35232 -0.00008 0.00000 -0.00030 -0.00030 2.35202 A37 1.88470 -0.00016 0.00000 -0.00039 -0.00038 1.88432 A38 1.74367 -0.00007 0.00000 0.00197 0.00198 1.74565 A39 1.87881 -0.00005 0.00000 -0.00119 -0.00119 1.87762 A40 1.54400 0.00011 0.00000 0.00267 0.00267 1.54667 A41 1.86746 0.00010 0.00000 0.00000 0.00000 1.86747 A42 2.10419 -0.00001 0.00000 -0.00087 -0.00088 2.10332 A43 2.20262 -0.00010 0.00000 -0.00090 -0.00090 2.20172 A44 1.74874 0.00005 0.00000 -0.00293 -0.00293 1.74581 A45 1.87653 -0.00005 0.00000 0.00102 0.00102 1.87755 A46 1.54555 0.00001 0.00000 0.00115 0.00115 1.54670 A47 1.86767 -0.00004 0.00000 -0.00022 -0.00022 1.86745 A48 2.10161 0.00008 0.00000 0.00165 0.00165 2.10326 A49 2.20287 -0.00003 0.00000 -0.00114 -0.00114 2.20173 D1 0.58756 -0.00007 0.00000 0.00031 0.00031 0.58787 D2 -2.72561 0.00000 0.00000 0.00230 0.00229 -2.72331 D3 -1.15085 -0.00003 0.00000 0.00094 0.00094 -1.14991 D4 1.81917 0.00004 0.00000 0.00292 0.00292 1.82209 D5 -2.95078 -0.00011 0.00000 -0.00276 -0.00277 -2.95354 D6 0.01924 -0.00004 0.00000 -0.00078 -0.00078 0.01846 D7 -0.57114 0.00001 0.00000 0.00855 0.00855 -0.56259 D8 1.53581 -0.00004 0.00000 0.00860 0.00860 1.54441 D9 -2.73181 0.00001 0.00000 0.00928 0.00928 -2.72253 D10 1.18518 0.00003 0.00000 0.00889 0.00889 1.19406 D11 -2.99106 -0.00002 0.00000 0.00893 0.00893 -2.98212 D12 -0.97549 0.00003 0.00000 0.00962 0.00962 -0.96587 D13 2.95318 0.00005 0.00000 0.01128 0.01128 2.96446 D14 -1.22305 0.00000 0.00000 0.01132 0.01132 -1.21173 D15 0.79251 0.00005 0.00000 0.01201 0.01201 0.80452 D16 -0.94515 -0.00005 0.00000 0.00211 0.00211 -0.94304 D17 1.00140 0.00002 0.00000 0.00255 0.00255 1.00395 D18 -3.05306 -0.00006 0.00000 0.00235 0.00235 -3.05071 D19 -3.05555 0.00010 0.00000 0.00183 0.00184 -3.05371 D20 -1.10901 0.00017 0.00000 0.00227 0.00228 -1.10673 D21 1.11972 0.00009 0.00000 0.00207 0.00208 1.12180 D22 1.17743 0.00003 0.00000 0.00282 0.00283 1.18026 D23 3.12397 0.00009 0.00000 0.00326 0.00327 3.12724 D24 -0.93048 0.00002 0.00000 0.00307 0.00307 -0.92742 D25 0.00519 -0.00007 0.00000 -0.00510 -0.00510 0.00009 D26 2.97611 0.00000 0.00000 -0.00330 -0.00330 2.97281 D27 -2.96555 -0.00014 0.00000 -0.00707 -0.00707 -2.97262 D28 0.00536 -0.00007 0.00000 -0.00527 -0.00527 0.00009 D29 -0.58788 0.00000 0.00000 0.00011 0.00011 -0.58777 D30 1.14771 0.00011 0.00000 0.00216 0.00216 1.14988 D31 2.95645 -0.00002 0.00000 -0.00280 -0.00280 2.95365 D32 2.72505 -0.00007 0.00000 -0.00164 -0.00164 2.72341 D33 -1.82255 0.00004 0.00000 0.00042 0.00042 -1.82213 D34 -0.01381 -0.00008 0.00000 -0.00454 -0.00455 -0.01835 D35 0.55300 -0.00002 0.00000 0.00890 0.00890 0.56190 D36 -1.55619 0.00002 0.00000 0.01104 0.01104 -1.54515 D37 2.71173 0.00003 0.00000 0.01007 0.01007 2.72180 D38 -1.20444 -0.00001 0.00000 0.00973 0.00973 -1.19471 D39 2.96956 0.00003 0.00000 0.01187 0.01187 2.98143 D40 0.95430 0.00004 0.00000 0.01090 0.01090 0.96520 D41 -2.97689 0.00002 0.00000 0.01173 0.01173 -2.96515 D42 1.19711 0.00006 0.00000 0.01387 0.01387 1.21099 D43 -0.81815 0.00006 0.00000 0.01291 0.01290 -0.80525 D44 0.94248 -0.00008 0.00000 0.00040 0.00041 0.94289 D45 -1.00565 -0.00004 0.00000 0.00152 0.00152 -1.00412 D46 3.04844 0.00000 0.00000 0.00208 0.00209 3.05052 D47 3.05342 -0.00002 0.00000 0.00020 0.00020 3.05362 D48 1.10530 0.00002 0.00000 0.00132 0.00131 1.10661 D49 -1.12381 0.00006 0.00000 0.00189 0.00188 -1.12193 D50 -1.18132 -0.00008 0.00000 0.00092 0.00092 -1.18041 D51 -3.12945 -0.00004 0.00000 0.00204 0.00203 -3.12742 D52 0.92463 0.00000 0.00000 0.00260 0.00260 0.92723 D53 0.01268 0.00000 0.00000 -0.01222 -0.01223 0.00046 D54 -2.07684 -0.00003 0.00000 -0.01368 -0.01368 -2.09053 D55 2.17460 -0.00001 0.00000 -0.01286 -0.01287 2.16173 D56 2.10532 -0.00003 0.00000 -0.01381 -0.01382 2.09150 D57 0.01580 -0.00006 0.00000 -0.01528 -0.01528 0.00052 D58 -2.01595 -0.00004 0.00000 -0.01446 -0.01446 -2.03041 D59 -2.14702 0.00000 0.00000 -0.01376 -0.01376 -2.16078 D60 2.04663 -0.00002 0.00000 -0.01522 -0.01522 2.03142 D61 0.01489 -0.00001 0.00000 -0.01440 -0.01440 0.00049 D62 -3.12526 0.00001 0.00000 0.00096 0.00096 -3.12431 D63 0.00925 0.00001 0.00000 0.00003 0.00003 0.00928 D64 1.95114 -0.00007 0.00000 -0.00194 -0.00194 1.94920 D65 -0.00426 -0.00002 0.00000 -0.00143 -0.00143 -0.00569 D66 -2.68967 0.00002 0.00000 0.00222 0.00222 -2.68745 D67 -1.19940 -0.00007 0.00000 -0.00311 -0.00311 -1.20251 D68 3.12839 -0.00002 0.00000 -0.00260 -0.00260 3.12579 D69 0.44298 0.00002 0.00000 0.00104 0.00104 0.44403 D70 3.11981 0.00006 0.00000 0.00437 0.00437 3.12418 D71 -0.01062 0.00000 0.00000 0.00132 0.00132 -0.00930 D72 -1.94704 0.00003 0.00000 -0.00209 -0.00209 -1.94914 D73 0.00796 -0.00002 0.00000 -0.00222 -0.00222 0.00573 D74 2.68944 -0.00003 0.00000 -0.00206 -0.00206 2.68738 D75 1.20865 -0.00004 0.00000 -0.00595 -0.00595 1.20271 D76 -3.11953 -0.00009 0.00000 -0.00608 -0.00608 -3.12560 D77 -0.43804 -0.00010 0.00000 -0.00591 -0.00591 -0.44395 D78 0.00267 0.00009 0.00000 -0.00255 -0.00255 0.00012 D79 -1.86304 0.00007 0.00000 0.00043 0.00042 -1.86262 D80 1.77311 0.00005 0.00000 -0.00073 -0.00073 1.77238 D81 1.86352 0.00004 0.00000 -0.00081 -0.00081 1.86271 D82 -0.00219 0.00002 0.00000 0.00216 0.00216 -0.00003 D83 -2.64922 -0.00001 0.00000 0.00101 0.00101 -2.64821 D84 -1.76745 0.00003 0.00000 -0.00470 -0.00469 -1.77214 D85 2.65003 0.00002 0.00000 -0.00172 -0.00172 2.64830 D86 0.00299 -0.00001 0.00000 -0.00288 -0.00288 0.00011 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.026099 0.001800 NO RMS Displacement 0.005253 0.001200 NO Predicted change in Energy=-1.278703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982454 1.301529 0.182681 2 6 0 0.881108 0.616510 1.391425 3 6 0 -0.334044 0.000565 1.701819 4 6 0 -1.378278 0.104782 0.785679 5 6 0 -1.529134 1.341747 -0.032158 6 6 0 -0.204727 2.013353 -0.370169 7 6 0 1.857005 -1.288286 -0.553702 8 6 0 -0.125020 -2.293243 -0.047304 9 8 0 1.273715 -2.401636 0.082978 10 8 0 3.076634 -1.240908 -0.546788 11 8 0 -0.783650 -3.198297 0.439386 12 6 0 0.777087 -0.423553 -1.104913 13 6 0 -0.447771 -1.044585 -0.791950 14 1 0 1.967087 1.644558 -0.175128 15 1 0 1.773620 0.426575 2.006840 16 1 0 -0.408181 -0.679277 2.564203 17 1 0 -2.284328 -0.510513 0.910953 18 1 0 -2.166466 2.060011 0.556089 19 1 0 -2.094441 1.114040 -0.974720 20 1 0 -0.201702 3.056047 0.055175 21 1 0 -0.104397 2.123771 -1.482634 22 1 0 0.969883 0.226400 -1.962166 23 1 0 -1.376248 -0.963242 -1.362751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394463 1.397256 0.000000 4 C 2.714566 2.394497 1.393053 0.000000 5 C 2.521081 2.891682 2.496735 1.490536 0.000000 6 C 1.490549 2.496683 2.891569 2.521082 1.522945 7 C 2.830943 2.892083 3.398412 3.768505 4.319145 8 C 3.768525 3.398366 2.892175 2.831085 3.896783 9 O 3.715940 3.312911 3.313020 3.716044 4.677835 10 O 3.373677 3.467997 4.269685 4.840722 5.305473 11 O 4.840812 4.269725 3.468228 3.373994 4.624944 12 C 2.162402 2.706336 3.048316 2.915317 3.096085 13 C 2.915424 3.048324 2.706317 2.162360 2.727858 14 H 1.102360 2.165716 3.394237 3.805986 3.512221 15 H 2.172336 1.100631 2.171812 3.395474 3.987886 16 H 3.395454 2.171805 1.100631 2.172322 3.475941 17 H 3.806014 3.394263 2.165705 1.102365 2.211480 18 H 3.260434 3.474074 2.985262 2.120584 1.126113 19 H 3.292721 3.834067 3.391561 2.151859 1.122428 20 H 2.120570 2.984859 3.473460 3.260051 2.169915 21 H 2.151883 3.391647 3.834250 3.293073 2.178375 22 H 2.399257 3.377372 3.895640 3.616532 3.348734 23 H 3.616770 3.895736 3.377381 2.399256 2.665863 6 7 8 9 10 6 C 0.000000 7 C 3.896825 0.000000 8 C 4.319417 2.279210 0.000000 9 O 4.677955 1.408950 1.408965 0.000000 10 O 4.624796 1.220568 3.406975 2.234818 0.000000 11 O 5.305830 3.406967 1.220567 2.234825 4.439110 12 C 2.728061 1.489234 2.329823 2.360199 2.503495 13 C 3.096442 2.329837 1.489232 2.360212 3.538371 14 H 2.211521 2.959225 4.460888 4.113280 3.113702 15 H 3.475902 3.082869 3.901506 3.456867 3.316529 16 H 3.987756 3.901704 3.083024 3.457133 4.705065 17 H 3.512252 4.461030 2.959560 4.113583 5.603428 18 H 2.169920 5.350799 4.845865 5.653758 6.293052 19 H 2.178363 4.643528 4.043303 4.982287 5.698150 20 H 1.126116 4.845847 5.350821 5.653666 5.438167 21 H 1.122424 4.043778 4.644416 4.982935 4.723963 22 H 2.665965 2.250561 3.348747 3.343875 2.931669 23 H 3.349298 3.348752 2.250528 3.343863 4.535532 11 12 13 14 15 11 O 0.000000 12 C 3.538356 0.000000 13 C 2.503494 1.408511 0.000000 14 H 5.603341 2.560797 3.666537 0.000000 15 H 4.704916 3.376211 3.864209 2.506372 0.000000 16 H 3.316819 3.864281 3.376208 4.306512 2.508748 17 H 3.114257 3.666544 2.560870 4.888603 4.306512 18 H 5.438346 4.194225 3.796003 4.218239 4.505227 19 H 4.723783 3.259879 2.721138 4.173344 4.931957 20 H 6.293100 3.796241 4.194443 2.597881 3.824267 21 H 5.699118 2.721864 3.260893 2.496049 4.310899 22 H 4.535513 1.092928 2.234849 2.489798 4.054513 23 H 2.931611 2.234860 1.092933 4.403289 4.817407 16 17 18 19 20 16 H 0.000000 17 H 2.506321 0.000000 18 H 3.824630 2.597579 0.000000 19 H 4.310851 2.496196 1.800951 0.000000 20 H 4.504499 4.217824 2.259049 2.900782 0.000000 21 H 4.932165 4.173824 2.900445 2.288625 1.800962 22 H 4.817399 4.403152 4.420456 3.339617 3.667313 23 H 4.054474 2.489840 3.666940 2.231921 4.420945 21 22 23 21 H 0.000000 22 H 2.232498 0.000000 23 H 3.340901 2.697940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303511 1.357220 0.296891 2 6 0 -0.846034 0.698590 1.435972 3 6 0 -0.846054 -0.698666 1.435979 4 6 0 -1.303439 -1.357346 0.296884 5 6 0 -2.401706 -0.761566 -0.515860 6 6 0 -2.401964 0.761379 -0.515581 7 6 0 1.466886 1.139677 -0.243310 8 6 0 1.467106 -1.139533 -0.243189 9 8 0 2.154884 0.000172 0.218563 10 8 0 1.949280 2.219696 0.057761 11 8 0 1.949799 -2.219415 0.057887 12 6 0 0.277268 0.704163 -1.026225 13 6 0 0.277390 -0.704348 -1.026133 14 1 0 -1.153433 2.444223 0.191547 15 1 0 -0.348826 1.254338 2.245490 16 1 0 -0.348935 -1.254410 2.245553 17 1 0 -1.153440 -2.444380 0.191681 18 1 0 -3.376278 -1.129866 -0.088430 19 1 0 -2.352333 -1.144195 -1.569901 20 1 0 -3.376444 1.129182 -0.087509 21 1 0 -2.353239 1.144430 -1.569495 22 1 0 -0.142375 1.348785 -1.802662 23 1 0 -0.142051 -1.349155 -1.802531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578333 0.8580816 0.6509370 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 468.6215824489 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000439 -0.000128 0.001797 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) = -0.515047908290E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 -0.000018850 0.000005536 -0.000003558 2 6 -0.000012964 -0.000012227 0.000008227 3 6 0.000012324 0.000002668 0.000003760 4 6 0.000008215 0.000009921 0.000000375 5 6 -0.000008335 -0.000008156 -0.000000561 6 6 0.000021549 -0.000006998 -0.000003233 7 6 0.000001810 0.000011484 -0.000002369 8 6 -0.000002748 -0.000005651 -0.000002561 9 8 -0.000009987 0.000000088 -0.000003735 10 8 0.000005065 0.000001343 -0.000002038 11 8 -0.000002986 0.000000454 0.000004631 12 6 -0.000017396 -0.000003418 0.000006940 13 6 0.000018855 0.000008843 -0.000003187 14 1 0.000001818 0.000000471 0.000001939 15 1 0.000000088 0.000000870 -0.000000259 16 1 -0.000000509 -0.000000403 0.000000301 17 1 0.000003246 -0.000003615 -0.000000640 18 1 -0.000004075 -0.000000362 0.000000907 19 1 -0.000005844 -0.000002218 0.000000838 20 1 0.000004290 0.000002891 -0.000003191 21 1 0.000004908 -0.000000957 -0.000001819 22 1 -0.000002101 -0.000001745 -0.000000267 23 1 0.000003626 0.000001183 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021549 RMS 0.000006735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018070 RMS 0.000003771 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 15 17 18 21 23 24 31 32 33 35 36 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06430 0.00101 0.00406 0.00802 0.00922 Eigenvalues --- 0.00965 0.01116 0.01332 0.01721 0.01929 Eigenvalues --- 0.02154 0.02562 0.02855 0.03197 0.03384 Eigenvalues --- 0.03471 0.03579 0.03604 0.03760 0.03816 Eigenvalues --- 0.03989 0.04072 0.04210 0.04483 0.05090 Eigenvalues --- 0.05846 0.06587 0.06732 0.07074 0.07621 Eigenvalues --- 0.08252 0.10008 0.10059 0.10241 0.10620 Eigenvalues --- 0.11606 0.13537 0.15562 0.15758 0.21379 Eigenvalues --- 0.26407 0.28152 0.30505 0.30816 0.31329 Eigenvalues --- 0.32834 0.33124 0.33208 0.34007 0.34064 Eigenvalues --- 0.34621 0.35307 0.35752 0.36310 0.37398 Eigenvalues --- 0.39089 0.41273 0.48415 0.53133 0.54513 Eigenvalues --- 0.72419 1.20879 1.21981 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D2 1 0.57415 0.55861 -0.14413 -0.13521 -0.12563 D85 R5 D77 D1 D32 1 0.12491 0.12414 0.11958 -0.11876 0.11749 RFO step: Lambda0=1.167340669D-10 Lambda=-2.63696597D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025345 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00000 0.00002 0.00002 2.63250 R2 2.81673 -0.00002 0.00000 -0.00003 -0.00003 2.81670 R3 4.08635 0.00000 0.00000 -0.00005 -0.00005 4.08630 R4 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R5 2.64043 -0.00001 0.00000 -0.00002 -0.00002 2.64041 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63249 0.00000 0.00000 0.00002 0.00002 2.63251 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81670 0.00000 0.00000 0.00001 0.00001 2.81672 R10 4.08627 0.00000 0.00000 0.00007 0.00007 4.08634 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.87795 0.00001 0.00000 0.00005 0.00005 2.87799 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R14 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R17 2.66253 0.00000 0.00000 0.00003 0.00003 2.66256 R18 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R19 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81423 R20 2.66256 -0.00001 0.00000 -0.00002 -0.00002 2.66254 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.66170 -0.00002 0.00000 -0.00005 -0.00005 2.66165 R24 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R25 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 A1 2.09292 0.00001 0.00000 0.00011 0.00011 2.09304 A2 1.68853 0.00000 0.00000 0.00009 0.00009 1.68862 A3 2.09398 0.00000 0.00000 -0.00008 -0.00008 2.09391 A4 1.65538 -0.00001 0.00000 -0.00017 -0.00017 1.65521 A5 2.02909 0.00000 0.00000 -0.00003 -0.00003 2.02906 A6 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A7 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A8 2.10718 0.00000 0.00000 -0.00003 -0.00003 2.10716 A9 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A10 2.06330 0.00000 0.00000 -0.00005 -0.00005 2.06325 A11 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A12 2.10715 0.00000 0.00000 0.00001 0.00001 2.10717 A13 2.09300 0.00001 0.00000 0.00000 0.00000 2.09300 A14 1.68855 0.00000 0.00000 0.00008 0.00008 1.68862 A15 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A16 1.65524 -0.00001 0.00000 0.00000 0.00000 1.65524 A17 2.02904 0.00000 0.00000 0.00006 0.00006 2.02910 A18 1.71117 0.00000 0.00000 -0.00011 -0.00011 1.71106 A19 1.98202 -0.00001 0.00000 -0.00004 -0.00004 1.98198 A20 1.87547 0.00000 0.00000 -0.00002 -0.00002 1.87545 A21 1.92131 0.00000 0.00000 0.00001 0.00001 1.92131 A22 1.90375 0.00000 0.00000 0.00003 0.00003 1.90378 A23 1.91885 0.00001 0.00000 0.00004 0.00004 1.91890 A24 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A25 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A26 1.87543 0.00000 0.00000 0.00003 0.00003 1.87547 A27 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A28 1.90374 0.00000 0.00000 0.00004 0.00004 1.90378 A29 1.91888 0.00001 0.00000 0.00002 0.00002 1.91889 A30 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A31 2.02838 0.00000 0.00000 0.00001 0.00001 2.02840 A32 1.90274 0.00000 0.00000 -0.00003 -0.00003 1.90272 A33 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A34 2.02837 0.00000 0.00000 0.00002 0.00002 2.02840 A35 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A36 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A37 1.88432 0.00000 0.00000 0.00002 0.00002 1.88434 A38 1.74565 0.00000 0.00000 0.00012 0.00012 1.74577 A39 1.87762 0.00000 0.00000 -0.00007 -0.00007 1.87755 A40 1.54667 0.00000 0.00000 0.00003 0.00003 1.54669 A41 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A42 2.10332 0.00000 0.00000 -0.00006 -0.00006 2.10326 A43 2.20172 0.00000 0.00000 0.00001 0.00001 2.20173 A44 1.74581 0.00000 0.00000 -0.00013 -0.00013 1.74568 A45 1.87755 0.00000 0.00000 0.00005 0.00005 1.87759 A46 1.54670 0.00000 0.00000 -0.00001 -0.00001 1.54670 A47 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A48 2.10326 0.00000 0.00000 0.00002 0.00002 2.10329 A49 2.20173 0.00000 0.00000 -0.00001 -0.00001 2.20172 D1 0.58787 0.00000 0.00000 -0.00007 -0.00007 0.58780 D2 -2.72331 0.00000 0.00000 -0.00009 -0.00009 -2.72341 D3 -1.14991 0.00000 0.00000 0.00005 0.00005 -1.14986 D4 1.82209 0.00000 0.00000 0.00002 0.00002 1.82212 D5 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95358 D6 0.01846 0.00000 0.00000 -0.00006 -0.00006 0.01840 D7 -0.56259 0.00000 0.00000 0.00048 0.00048 -0.56211 D8 1.54441 0.00000 0.00000 0.00054 0.00054 1.54495 D9 -2.72253 0.00000 0.00000 0.00049 0.00049 -2.72204 D10 1.19406 0.00000 0.00000 0.00051 0.00051 1.19457 D11 -2.98212 0.00001 0.00000 0.00057 0.00057 -2.98156 D12 -0.96587 0.00000 0.00000 0.00052 0.00052 -0.96536 D13 2.96446 0.00000 0.00000 0.00046 0.00046 2.96492 D14 -1.21173 0.00000 0.00000 0.00052 0.00052 -1.21121 D15 0.80452 0.00000 0.00000 0.00047 0.00047 0.80499 D16 -0.94304 0.00000 0.00000 0.00011 0.00011 -0.94293 D17 1.00395 0.00000 0.00000 0.00015 0.00015 1.00409 D18 -3.05071 0.00000 0.00000 0.00015 0.00015 -3.05056 D19 -3.05371 -0.00001 0.00000 0.00001 0.00001 -3.05370 D20 -1.10673 -0.00001 0.00000 0.00005 0.00005 -1.10668 D21 1.12180 -0.00001 0.00000 0.00005 0.00005 1.12185 D22 1.18026 0.00000 0.00000 0.00006 0.00006 1.18032 D23 3.12724 0.00000 0.00000 0.00010 0.00010 3.12734 D24 -0.92742 0.00000 0.00000 0.00011 0.00011 -0.92731 D25 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D26 2.97281 0.00000 0.00000 -0.00015 -0.00015 2.97266 D27 -2.97262 0.00000 0.00000 -0.00010 -0.00010 -2.97272 D28 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D29 -0.58777 0.00000 0.00000 -0.00007 -0.00007 -0.58783 D30 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14985 D31 2.95365 0.00000 0.00000 -0.00012 -0.00012 2.95353 D32 2.72341 0.00000 0.00000 -0.00005 -0.00005 2.72336 D33 -1.82213 0.00000 0.00000 -0.00001 -0.00001 -1.82213 D34 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845 D35 0.56190 0.00000 0.00000 0.00047 0.00047 0.56237 D36 -1.54515 0.00000 0.00000 0.00047 0.00047 -1.54467 D37 2.72180 0.00000 0.00000 0.00050 0.00050 2.72231 D38 -1.19471 0.00000 0.00000 0.00038 0.00038 -1.19432 D39 2.98143 0.00000 0.00000 0.00038 0.00038 2.98182 D40 0.96520 0.00000 0.00000 0.00041 0.00041 0.96561 D41 -2.96515 0.00000 0.00000 0.00050 0.00050 -2.96465 D42 1.21099 0.00000 0.00000 0.00050 0.00050 1.21149 D43 -0.80525 0.00000 0.00000 0.00053 0.00053 -0.80472 D44 0.94289 0.00000 0.00000 0.00016 0.00016 0.94305 D45 -1.00412 0.00000 0.00000 0.00017 0.00017 -1.00396 D46 3.05052 0.00000 0.00000 0.00018 0.00018 3.05070 D47 3.05362 0.00001 0.00000 0.00018 0.00018 3.05380 D48 1.10661 0.00000 0.00000 0.00018 0.00018 1.10679 D49 -1.12193 0.00001 0.00000 0.00019 0.00019 -1.12174 D50 -1.18041 0.00000 0.00000 0.00021 0.00021 -1.18019 D51 -3.12742 0.00000 0.00000 0.00022 0.00022 -3.12720 D52 0.92723 0.00000 0.00000 0.00023 0.00023 0.92746 D53 0.00046 0.00000 0.00000 -0.00063 -0.00063 -0.00017 D54 -2.09053 0.00000 0.00000 -0.00068 -0.00068 -2.09121 D55 2.16173 0.00000 0.00000 -0.00066 -0.00066 2.16107 D56 2.09150 0.00000 0.00000 -0.00066 -0.00066 2.09085 D57 0.00052 0.00000 0.00000 -0.00071 -0.00071 -0.00019 D58 -2.03041 0.00000 0.00000 -0.00069 -0.00069 -2.03110 D59 -2.16078 0.00000 0.00000 -0.00064 -0.00064 -2.16142 D60 2.03142 0.00000 0.00000 -0.00070 -0.00070 2.03072 D61 0.00049 0.00000 0.00000 -0.00067 -0.00067 -0.00018 D62 -3.12431 0.00000 0.00000 -0.00007 -0.00007 -3.12438 D63 0.00928 0.00000 0.00000 -0.00012 -0.00012 0.00916 D64 1.94920 0.00000 0.00000 0.00004 0.00004 1.94924 D65 -0.00569 0.00000 0.00000 0.00006 0.00006 -0.00563 D66 -2.68745 0.00000 0.00000 0.00013 0.00013 -2.68732 D67 -1.20251 0.00000 0.00000 -0.00002 -0.00002 -1.20253 D68 3.12579 0.00000 0.00000 0.00000 0.00000 3.12579 D69 0.44403 0.00000 0.00000 0.00007 0.00007 0.44410 D70 3.12418 0.00000 0.00000 0.00023 0.00023 3.12441 D71 -0.00930 0.00000 0.00000 0.00013 0.00013 -0.00916 D72 -1.94914 0.00000 0.00000 -0.00011 -0.00011 -1.94925 D73 0.00573 0.00000 0.00000 -0.00010 -0.00010 0.00564 D74 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68736 D75 1.20271 0.00000 0.00000 -0.00023 -0.00023 1.20248 D76 -3.12560 0.00000 0.00000 -0.00021 -0.00021 -3.12582 D77 -0.44395 0.00000 0.00000 -0.00015 -0.00015 -0.44410 D78 0.00012 0.00000 0.00000 -0.00020 -0.00020 -0.00008 D79 -1.86262 0.00000 0.00000 -0.00009 -0.00009 -1.86271 D80 1.77238 0.00000 0.00000 -0.00018 -0.00018 1.77220 D81 1.86271 0.00000 0.00000 -0.00009 -0.00009 1.86262 D82 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D83 -2.64821 0.00000 0.00000 -0.00007 -0.00007 -2.64828 D84 -1.77214 0.00000 0.00000 -0.00019 -0.00019 -1.77233 D85 2.64830 0.00000 0.00000 -0.00008 -0.00008 2.64823 D86 0.00011 0.00000 0.00000 -0.00016 -0.00016 -0.00005 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.312665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,12) 2.1624 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,13) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5229 -DE/DX = 0.0 ! ! R13 R(5,18) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,20) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1224 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4089 -DE/DX = 0.0 ! ! R18 R(7,10) 1.2206 -DE/DX = 0.0 ! ! R19 R(7,12) 1.4892 -DE/DX = 0.0 ! ! R20 R(8,9) 1.409 -DE/DX = 0.0 ! ! R21 R(8,11) 1.2206 -DE/DX = 0.0 ! ! R22 R(8,13) 1.4892 -DE/DX = 0.0 ! ! R23 R(12,13) 1.4085 -DE/DX = 0.0 ! ! R24 R(12,22) 1.0929 -DE/DX = 0.0 ! ! R25 R(13,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9155 -DE/DX = 0.0 ! ! A2 A(2,1,12) 96.7458 -DE/DX = 0.0 ! ! A3 A(2,1,14) 119.9763 -DE/DX = 0.0 ! ! A4 A(6,1,12) 94.8462 -DE/DX = 0.0 ! ! A5 A(6,1,14) 116.2582 -DE/DX = 0.0 ! ! A6 A(12,1,14) 98.0364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.216 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.7328 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.3273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2183 -DE/DX = 0.0 ! ! A11 A(2,3,16) 120.3266 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7311 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9203 -DE/DX = 0.0 ! ! A14 A(3,4,13) 96.7466 -DE/DX = 0.0 ! ! A15 A(3,4,17) 119.9746 -DE/DX = 0.0 ! ! A16 A(5,4,13) 94.8385 -DE/DX = 0.0 ! ! A17 A(5,4,17) 116.2553 -DE/DX = 0.0 ! ! A18 A(13,4,17) 98.0431 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5615 -DE/DX = 0.0 ! ! A20 A(4,5,18) 107.4565 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.0828 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.077 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.9422 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.4402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5607 -DE/DX = 0.0 ! ! A26 A(1,6,20) 107.4545 -DE/DX = 0.0 ! ! A27 A(1,6,21) 110.084 -DE/DX = 0.0 ! ! A28 A(5,6,20) 109.0764 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.9435 -DE/DX = 0.0 ! ! A30 A(20,6,21) 106.4412 -DE/DX = 0.0 ! ! A31 A(9,7,10) 116.2177 -DE/DX = 0.0 ! ! A32 A(9,7,12) 109.0192 -DE/DX = 0.0 ! ! A33 A(10,7,12) 134.7608 -DE/DX = 0.0 ! ! A34 A(9,8,11) 116.2173 -DE/DX = 0.0 ! ! A35 A(9,8,13) 109.0194 -DE/DX = 0.0 ! ! A36 A(11,8,13) 134.761 -DE/DX = 0.0 ! ! A37 A(7,9,8) 107.9633 -DE/DX = 0.0 ! ! A38 A(1,12,7) 100.0184 -DE/DX = 0.0 ! ! A39 A(1,12,13) 107.5795 -DE/DX = 0.0 ! ! A40 A(1,12,22) 88.6175 -DE/DX = 0.0 ! ! A41 A(7,12,13) 106.998 -DE/DX = 0.0 ! ! A42 A(7,12,22) 120.5112 -DE/DX = 0.0 ! ! A43 A(13,12,22) 126.1492 -DE/DX = 0.0 ! ! A44 A(4,13,8) 100.0275 -DE/DX = 0.0 ! ! A45 A(4,13,12) 107.5754 -DE/DX = 0.0 ! ! A46 A(4,13,23) 88.6195 -DE/DX = 0.0 ! ! A47 A(8,13,12) 106.9972 -DE/DX = 0.0 ! ! A48 A(8,13,23) 120.508 -DE/DX = 0.0 ! ! A49 A(12,13,23) 126.1499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6824 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -156.0344 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -65.8849 -DE/DX = 0.0 ! ! D4 D(12,1,2,15) 104.3982 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -169.2257 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.0575 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.2341 -DE/DX = 0.0 ! ! D8 D(2,1,6,20) 88.4879 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -155.9896 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 68.4149 -DE/DX = 0.0 ! ! D11 D(12,1,6,20) -170.8631 -DE/DX = 0.0 ! ! D12 D(12,1,6,21) -55.3405 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 169.8509 -DE/DX = 0.0 ! ! D14 D(14,1,6,20) -69.427 -DE/DX = 0.0 ! ! D15 D(14,1,6,21) 46.0955 -DE/DX = 0.0 ! ! D16 D(2,1,12,7) -54.0321 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 57.5219 -DE/DX = 0.0 ! ! D18 D(2,1,12,22) -174.7929 -DE/DX = 0.0 ! ! D19 D(6,1,12,7) -174.9647 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -63.4108 -DE/DX = 0.0 ! ! D21 D(6,1,12,22) 64.2744 -DE/DX = 0.0 ! ! D22 D(14,1,12,7) 67.6237 -DE/DX = 0.0 ! ! D23 D(14,1,12,13) 179.1777 -DE/DX = 0.0 ! ! D24 D(14,1,12,22) -53.1371 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0052 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) 170.3293 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -170.3188 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0053 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.6766 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 65.8831 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 169.2318 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 156.04 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -104.4003 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) -1.0515 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.1944 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) -88.5303 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 155.9478 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -68.4517 -DE/DX = 0.0 ! ! D39 D(13,4,5,18) 170.8235 -DE/DX = 0.0 ! ! D40 D(13,4,5,19) 55.3017 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) -169.8908 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) 69.3845 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) -46.1374 -DE/DX = 0.0 ! ! D44 D(3,4,13,8) 54.0234 -DE/DX = 0.0 ! ! D45 D(3,4,13,12) -57.5321 -DE/DX = 0.0 ! ! D46 D(3,4,13,23) 174.7821 -DE/DX = 0.0 ! ! D47 D(5,4,13,8) 174.9596 -DE/DX = 0.0 ! ! D48 D(5,4,13,12) 63.404 -DE/DX = 0.0 ! ! D49 D(5,4,13,23) -64.2818 -DE/DX = 0.0 ! ! D50 D(17,4,13,8) -67.6323 -DE/DX = 0.0 ! ! D51 D(17,4,13,12) -179.1878 -DE/DX = 0.0 ! ! D52 D(17,4,13,23) 53.1264 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0261 -DE/DX = 0.0 ! ! D54 D(4,5,6,20) -119.7784 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 123.8581 -DE/DX = 0.0 ! ! D56 D(18,5,6,1) 119.8343 -DE/DX = 0.0 ! ! D57 D(18,5,6,20) 0.0297 -DE/DX = 0.0 ! ! D58 D(18,5,6,21) -116.3338 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -123.8038 -DE/DX = 0.0 ! ! D60 D(19,5,6,20) 116.3917 -DE/DX = 0.0 ! ! D61 D(19,5,6,21) 0.0282 -DE/DX = 0.0 ! ! D62 D(10,7,9,8) -179.0096 -DE/DX = 0.0 ! ! D63 D(12,7,9,8) 0.5318 -DE/DX = 0.0 ! ! D64 D(9,7,12,1) 111.6809 -DE/DX = 0.0 ! ! D65 D(9,7,12,13) -0.326 -DE/DX = 0.0 ! ! D66 D(9,7,12,22) -153.9795 -DE/DX = 0.0 ! ! D67 D(10,7,12,1) -68.8986 -DE/DX = 0.0 ! ! D68 D(10,7,12,13) 179.0945 -DE/DX = 0.0 ! ! D69 D(10,7,12,22) 25.441 -DE/DX = 0.0 ! ! D70 D(11,8,9,7) 179.0023 -DE/DX = 0.0 ! ! D71 D(13,8,9,7) -0.5327 -DE/DX = 0.0 ! ! D72 D(9,8,13,4) -111.6774 -DE/DX = 0.0 ! ! D73 D(9,8,13,12) 0.3285 -DE/DX = 0.0 ! ! D74 D(9,8,13,23) 153.9758 -DE/DX = 0.0 ! ! D75 D(11,8,13,4) 68.9102 -DE/DX = 0.0 ! ! D76 D(11,8,13,12) -179.0839 -DE/DX = 0.0 ! ! D77 D(11,8,13,23) -25.4366 -DE/DX = 0.0 ! ! D78 D(1,12,13,4) 0.0068 -DE/DX = 0.0 ! ! D79 D(1,12,13,8) -106.7202 -DE/DX = 0.0 ! ! D80 D(1,12,13,23) 101.5498 -DE/DX = 0.0 ! ! D81 D(7,12,13,4) 106.7255 -DE/DX = 0.0 ! ! D82 D(7,12,13,8) -0.0015 -DE/DX = 0.0 ! ! D83 D(7,12,13,23) -151.7315 -DE/DX = 0.0 ! ! D84 D(22,12,13,4) -101.5364 -DE/DX = 0.0 ! ! D85 D(22,12,13,8) 151.7366 -DE/DX = 0.0 ! ! D86 D(22,12,13,23) 0.0066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982454 1.301529 0.182681 2 6 0 0.881108 0.616510 1.391425 3 6 0 -0.334044 0.000565 1.701819 4 6 0 -1.378278 0.104782 0.785679 5 6 0 -1.529134 1.341747 -0.032158 6 6 0 -0.204727 2.013353 -0.370169 7 6 0 1.857005 -1.288286 -0.553702 8 6 0 -0.125020 -2.293243 -0.047304 9 8 0 1.273715 -2.401636 0.082978 10 8 0 3.076634 -1.240908 -0.546788 11 8 0 -0.783650 -3.198297 0.439386 12 6 0 0.777087 -0.423553 -1.104913 13 6 0 -0.447771 -1.044585 -0.791950 14 1 0 1.967087 1.644558 -0.175128 15 1 0 1.773620 0.426575 2.006840 16 1 0 -0.408181 -0.679277 2.564203 17 1 0 -2.284328 -0.510513 0.910953 18 1 0 -2.166466 2.060011 0.556089 19 1 0 -2.094441 1.114040 -0.974720 20 1 0 -0.201702 3.056047 0.055175 21 1 0 -0.104397 2.123771 -1.482634 22 1 0 0.969883 0.226400 -1.962166 23 1 0 -1.376248 -0.963242 -1.362751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394463 1.397256 0.000000 4 C 2.714566 2.394497 1.393053 0.000000 5 C 2.521081 2.891682 2.496735 1.490536 0.000000 6 C 1.490549 2.496683 2.891569 2.521082 1.522945 7 C 2.830943 2.892083 3.398412 3.768505 4.319145 8 C 3.768525 3.398366 2.892175 2.831085 3.896783 9 O 3.715940 3.312911 3.313020 3.716044 4.677835 10 O 3.373677 3.467997 4.269685 4.840722 5.305473 11 O 4.840812 4.269725 3.468228 3.373994 4.624944 12 C 2.162402 2.706336 3.048316 2.915317 3.096085 13 C 2.915424 3.048324 2.706317 2.162360 2.727858 14 H 1.102360 2.165716 3.394237 3.805986 3.512221 15 H 2.172336 1.100631 2.171812 3.395474 3.987886 16 H 3.395454 2.171805 1.100631 2.172322 3.475941 17 H 3.806014 3.394263 2.165705 1.102365 2.211480 18 H 3.260434 3.474074 2.985262 2.120584 1.126113 19 H 3.292721 3.834067 3.391561 2.151859 1.122428 20 H 2.120570 2.984859 3.473460 3.260051 2.169915 21 H 2.151883 3.391647 3.834250 3.293073 2.178375 22 H 2.399257 3.377372 3.895640 3.616532 3.348734 23 H 3.616770 3.895736 3.377381 2.399256 2.665863 6 7 8 9 10 6 C 0.000000 7 C 3.896825 0.000000 8 C 4.319417 2.279210 0.000000 9 O 4.677955 1.408950 1.408965 0.000000 10 O 4.624796 1.220568 3.406975 2.234818 0.000000 11 O 5.305830 3.406967 1.220567 2.234825 4.439110 12 C 2.728061 1.489234 2.329823 2.360199 2.503495 13 C 3.096442 2.329837 1.489232 2.360212 3.538371 14 H 2.211521 2.959225 4.460888 4.113280 3.113702 15 H 3.475902 3.082869 3.901506 3.456867 3.316529 16 H 3.987756 3.901704 3.083024 3.457133 4.705065 17 H 3.512252 4.461030 2.959560 4.113583 5.603428 18 H 2.169920 5.350799 4.845865 5.653758 6.293052 19 H 2.178363 4.643528 4.043303 4.982287 5.698150 20 H 1.126116 4.845847 5.350821 5.653666 5.438167 21 H 1.122424 4.043778 4.644416 4.982935 4.723963 22 H 2.665965 2.250561 3.348747 3.343875 2.931669 23 H 3.349298 3.348752 2.250528 3.343863 4.535532 11 12 13 14 15 11 O 0.000000 12 C 3.538356 0.000000 13 C 2.503494 1.408511 0.000000 14 H 5.603341 2.560797 3.666537 0.000000 15 H 4.704916 3.376211 3.864209 2.506372 0.000000 16 H 3.316819 3.864281 3.376208 4.306512 2.508748 17 H 3.114257 3.666544 2.560870 4.888603 4.306512 18 H 5.438346 4.194225 3.796003 4.218239 4.505227 19 H 4.723783 3.259879 2.721138 4.173344 4.931957 20 H 6.293100 3.796241 4.194443 2.597881 3.824267 21 H 5.699118 2.721864 3.260893 2.496049 4.310899 22 H 4.535513 1.092928 2.234849 2.489798 4.054513 23 H 2.931611 2.234860 1.092933 4.403289 4.817407 16 17 18 19 20 16 H 0.000000 17 H 2.506321 0.000000 18 H 3.824630 2.597579 0.000000 19 H 4.310851 2.496196 1.800951 0.000000 20 H 4.504499 4.217824 2.259049 2.900782 0.000000 21 H 4.932165 4.173824 2.900445 2.288625 1.800962 22 H 4.817399 4.403152 4.420456 3.339617 3.667313 23 H 4.054474 2.489840 3.666940 2.231921 4.420945 21 22 23 21 H 0.000000 22 H 2.232498 0.000000 23 H 3.340901 2.697940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303511 1.357220 0.296891 2 6 0 -0.846034 0.698590 1.435972 3 6 0 -0.846054 -0.698666 1.435979 4 6 0 -1.303439 -1.357346 0.296884 5 6 0 -2.401706 -0.761566 -0.515860 6 6 0 -2.401964 0.761379 -0.515581 7 6 0 1.466886 1.139677 -0.243310 8 6 0 1.467106 -1.139533 -0.243189 9 8 0 2.154884 0.000172 0.218563 10 8 0 1.949280 2.219696 0.057761 11 8 0 1.949799 -2.219415 0.057887 12 6 0 0.277268 0.704163 -1.026225 13 6 0 0.277390 -0.704348 -1.026133 14 1 0 -1.153433 2.444223 0.191547 15 1 0 -0.348826 1.254338 2.245490 16 1 0 -0.348935 -1.254410 2.245553 17 1 0 -1.153440 -2.444380 0.191681 18 1 0 -3.376278 -1.129866 -0.088430 19 1 0 -2.352333 -1.144195 -1.569901 20 1 0 -3.376444 1.129182 -0.087509 21 1 0 -2.353239 1.144430 -1.569495 22 1 0 -0.142375 1.348785 -1.802662 23 1 0 -0.142051 -1.349155 -1.802531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578333 0.8580816 0.6509370 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083405 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140045 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140048 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678887 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678892 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258655 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.265275 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265262 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206905 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.206887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861268 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847282 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847290 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909900 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909892 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826729 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken charges: 1 1 C -0.083407 2 C -0.150365 3 C -0.150360 4 C -0.083405 5 C -0.140045 6 C -0.140048 7 C 0.321113 8 C 0.321108 9 O -0.258655 10 O -0.265275 11 O -0.265262 12 C -0.206905 13 C -0.206887 14 H 0.138732 15 H 0.152718 16 H 0.152710 17 H 0.138724 18 H 0.099379 19 H 0.090100 20 H 0.099381 21 H 0.090108 22 H 0.173271 23 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055324 2 C 0.002353 3 C 0.002350 4 C 0.055319 5 C 0.049435 6 C 0.049441 7 C 0.321113 8 C 0.321108 9 O -0.258655 10 O -0.265275 11 O -0.265262 12 C -0.033634 13 C -0.033617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8574 Y= -0.0007 Z= -1.9277 Tot= 6.1665 N-N= 4.686215824489D+02 E-N=-8.394466243134D+02 KE=-4.711703889519D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|JX1011|03-Dec-201 3|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||[No Title]| |0,1|C,0.9824542709,1.3015291121,0.1826811883|C,0.8811075186,0.6165096 98,1.391425042|C,-0.3340438832,0.0005651745,1.7018186357|C,-1.37827789 3,0.1047818226,0.785679019|C,-1.5291342002,1.341746984,-0.032157839|C, -0.2047270773,2.0133532426,-0.3701694065|C,1.8570047493,-1.2882856749, -0.5537024528|C,-0.1250197398,-2.2932427993,-0.0473044942|O,1.27371486 26,-2.4016361812,0.0829784866|O,3.076633596,-1.2409075097,-0.546788480 2|O,-0.783649589,-3.1982973524,0.4393858309|C,0.7770869707,-0.42355251 51,-1.1049129001|C,-0.4477706807,-1.0445847459,-0.7919497615|H,1.96708 66249,1.6445582585,-0.1751282711|H,1.773619639,0.4265748974,2.00684035 56|H,-0.4081812334,-0.6792773538,2.5642033191|H,-2.2843284968,-0.51051 28101,0.9109530843|H,-2.1664662711,2.0600113785,0.5560888715|H,-2.0944 408924,1.1140402975,-0.9747199769|H,-0.201701729,3.0560471687,0.055174 7003|H,-0.1043974195,2.1237705249,-1.4826339579|H,0.9698834413,0.22639 95938,-1.9621662588|H,-1.3762482677,-0.9632419608,-1.3627511345||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=5.586e-009|RMSF=6.735 e-006|Dipole=-1.1759294,2.0575219,-0.5193084|PG=C01 [X(C10H10O3)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:58:39 2013. 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9824542709,1.3015291121,0.1826811883 C,0,0.8811075186,0.616509698,1.391425042 C,0,-0.3340438832,0.0005651745,1.7018186357 C,0,-1.378277893,0.1047818226,0.785679019 C,0,-1.5291342002,1.341746984,-0.032157839 C,0,-0.2047270773,2.0133532426,-0.3701694065 C,0,1.8570047493,-1.2882856749,-0.5537024528 C,0,-0.1250197398,-2.2932427993,-0.0473044942 O,0,1.2737148626,-2.4016361812,0.0829784866 O,0,3.076633596,-1.2409075097,-0.5467884802 O,0,-0.783649589,-3.1982973524,0.4393858309 C,0,0.7770869707,-0.4235525151,-1.1049129001 C,0,-0.4477706807,-1.0445847459,-0.7919497615 H,0,1.9670866249,1.6445582585,-0.1751282711 H,0,1.773619639,0.4265748974,2.0068403556 H,0,-0.4081812334,-0.6792773538,2.5642033191 H,0,-2.2843284968,-0.5105128101,0.9109530843 H,0,-2.1664662711,2.0600113785,0.5560888715 H,0,-2.0944408924,1.1140402975,-0.9747199769 H,0,-0.201701729,3.0560471687,0.0551747003 H,0,-0.1043974195,2.1237705249,-1.4826339579 H,0,0.9698834413,0.2263995938,-1.9621662588 H,0,-1.3762482677,-0.9632419608,-1.3627511345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.1624 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3973 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5229 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,20) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4089 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.409 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(8,13) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(12,22) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(13,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9155 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 96.7458 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 119.9763 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 94.8462 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 116.2582 calculate D2E/DX2 analytically ! ! A6 A(12,1,14) 98.0364 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.216 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 120.7328 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.3273 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2183 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 120.3266 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 120.7311 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9203 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 96.7466 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 119.9746 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 94.8385 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 116.2553 calculate D2E/DX2 analytically ! ! A18 A(13,4,17) 98.0431 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5615 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 107.4565 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 110.0828 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.077 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.9422 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.4402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5607 calculate D2E/DX2 analytically ! ! A26 A(1,6,20) 107.4545 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 110.084 calculate D2E/DX2 analytically ! ! A28 A(5,6,20) 109.0764 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.9435 calculate D2E/DX2 analytically ! ! A30 A(20,6,21) 106.4412 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 116.2177 calculate D2E/DX2 analytically ! ! A32 A(9,7,12) 109.0192 calculate D2E/DX2 analytically ! ! A33 A(10,7,12) 134.7608 calculate D2E/DX2 analytically ! ! A34 A(9,8,11) 116.2173 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 109.0194 calculate D2E/DX2 analytically ! ! A36 A(11,8,13) 134.761 calculate D2E/DX2 analytically ! ! A37 A(7,9,8) 107.9633 calculate D2E/DX2 analytically ! ! A38 A(1,12,7) 100.0184 calculate D2E/DX2 analytically ! ! A39 A(1,12,13) 107.5795 calculate D2E/DX2 analytically ! ! A40 A(1,12,22) 88.6175 calculate D2E/DX2 analytically ! ! A41 A(7,12,13) 106.998 calculate D2E/DX2 analytically ! ! A42 A(7,12,22) 120.5112 calculate D2E/DX2 analytically ! ! A43 A(13,12,22) 126.1492 calculate D2E/DX2 analytically ! ! A44 A(4,13,8) 100.0275 calculate D2E/DX2 analytically ! ! A45 A(4,13,12) 107.5754 calculate D2E/DX2 analytically ! ! A46 A(4,13,23) 88.6195 calculate D2E/DX2 analytically ! ! A47 A(8,13,12) 106.9972 calculate D2E/DX2 analytically ! ! A48 A(8,13,23) 120.508 calculate D2E/DX2 analytically ! ! A49 A(12,13,23) 126.1499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6824 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -156.0344 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -65.8849 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,15) 104.3982 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -169.2257 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 1.0575 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.2341 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) 88.4879 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,21) -155.9896 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,5) 68.4149 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,20) -170.8631 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,21) -55.3405 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 169.8509 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,20) -69.427 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,21) 46.0955 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,7) -54.0321 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 57.5219 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,22) -174.7929 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,7) -174.9647 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -63.4108 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,22) 64.2744 calculate D2E/DX2 analytically ! ! D22 D(14,1,12,7) 67.6237 calculate D2E/DX2 analytically ! ! D23 D(14,1,12,13) 179.1777 calculate D2E/DX2 analytically ! ! D24 D(14,1,12,22) -53.1371 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0052 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) 170.3293 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -170.3188 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0053 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.6766 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 65.8831 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 169.2318 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 156.04 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -104.4003 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,17) -1.0515 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.1944 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) -88.5303 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) 155.9478 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -68.4517 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,18) 170.8235 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,19) 55.3017 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) -169.8908 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) 69.3845 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) -46.1374 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,8) 54.0234 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,12) -57.5321 calculate D2E/DX2 analytically ! ! D46 D(3,4,13,23) 174.7821 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,8) 174.9596 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,12) 63.404 calculate D2E/DX2 analytically ! ! D49 D(5,4,13,23) -64.2818 calculate D2E/DX2 analytically ! ! D50 D(17,4,13,8) -67.6323 calculate D2E/DX2 analytically ! ! D51 D(17,4,13,12) -179.1878 calculate D2E/DX2 analytically ! ! D52 D(17,4,13,23) 53.1264 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0261 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,20) -119.7784 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 123.8581 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,1) 119.8343 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,20) 0.0297 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,21) -116.3338 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -123.8038 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,20) 116.3917 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,21) 0.0282 calculate D2E/DX2 analytically ! ! D62 D(10,7,9,8) -179.0096 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,8) 0.5318 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,1) 111.6809 calculate D2E/DX2 analytically ! ! D65 D(9,7,12,13) -0.326 calculate D2E/DX2 analytically ! ! D66 D(9,7,12,22) -153.9795 calculate D2E/DX2 analytically ! ! D67 D(10,7,12,1) -68.8986 calculate D2E/DX2 analytically ! ! D68 D(10,7,12,13) 179.0945 calculate D2E/DX2 analytically ! ! D69 D(10,7,12,22) 25.441 calculate D2E/DX2 analytically ! ! D70 D(11,8,9,7) 179.0023 calculate D2E/DX2 analytically ! ! D71 D(13,8,9,7) -0.5327 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,4) -111.6774 calculate D2E/DX2 analytically ! ! D73 D(9,8,13,12) 0.3285 calculate D2E/DX2 analytically ! ! D74 D(9,8,13,23) 153.9758 calculate D2E/DX2 analytically ! ! D75 D(11,8,13,4) 68.9102 calculate D2E/DX2 analytically ! ! D76 D(11,8,13,12) -179.0839 calculate D2E/DX2 analytically ! ! D77 D(11,8,13,23) -25.4366 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,4) 0.0068 calculate D2E/DX2 analytically ! ! D79 D(1,12,13,8) -106.7202 calculate D2E/DX2 analytically ! ! D80 D(1,12,13,23) 101.5498 calculate D2E/DX2 analytically ! ! D81 D(7,12,13,4) 106.7255 calculate D2E/DX2 analytically ! ! D82 D(7,12,13,8) -0.0015 calculate D2E/DX2 analytically ! ! D83 D(7,12,13,23) -151.7315 calculate D2E/DX2 analytically ! ! D84 D(22,12,13,4) -101.5364 calculate D2E/DX2 analytically ! ! D85 D(22,12,13,8) 151.7366 calculate D2E/DX2 analytically ! ! D86 D(22,12,13,23) 0.0066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982454 1.301529 0.182681 2 6 0 0.881108 0.616510 1.391425 3 6 0 -0.334044 0.000565 1.701819 4 6 0 -1.378278 0.104782 0.785679 5 6 0 -1.529134 1.341747 -0.032158 6 6 0 -0.204727 2.013353 -0.370169 7 6 0 1.857005 -1.288286 -0.553702 8 6 0 -0.125020 -2.293243 -0.047304 9 8 0 1.273715 -2.401636 0.082978 10 8 0 3.076634 -1.240908 -0.546788 11 8 0 -0.783650 -3.198297 0.439386 12 6 0 0.777087 -0.423553 -1.104913 13 6 0 -0.447771 -1.044585 -0.791950 14 1 0 1.967087 1.644558 -0.175128 15 1 0 1.773620 0.426575 2.006840 16 1 0 -0.408181 -0.679277 2.564203 17 1 0 -2.284328 -0.510513 0.910953 18 1 0 -2.166466 2.060011 0.556089 19 1 0 -2.094441 1.114040 -0.974720 20 1 0 -0.201702 3.056047 0.055175 21 1 0 -0.104397 2.123771 -1.482634 22 1 0 0.969883 0.226400 -1.962166 23 1 0 -1.376248 -0.963242 -1.362751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 C 2.394463 1.397256 0.000000 4 C 2.714566 2.394497 1.393053 0.000000 5 C 2.521081 2.891682 2.496735 1.490536 0.000000 6 C 1.490549 2.496683 2.891569 2.521082 1.522945 7 C 2.830943 2.892083 3.398412 3.768505 4.319145 8 C 3.768525 3.398366 2.892175 2.831085 3.896783 9 O 3.715940 3.312911 3.313020 3.716044 4.677835 10 O 3.373677 3.467997 4.269685 4.840722 5.305473 11 O 4.840812 4.269725 3.468228 3.373994 4.624944 12 C 2.162402 2.706336 3.048316 2.915317 3.096085 13 C 2.915424 3.048324 2.706317 2.162360 2.727858 14 H 1.102360 2.165716 3.394237 3.805986 3.512221 15 H 2.172336 1.100631 2.171812 3.395474 3.987886 16 H 3.395454 2.171805 1.100631 2.172322 3.475941 17 H 3.806014 3.394263 2.165705 1.102365 2.211480 18 H 3.260434 3.474074 2.985262 2.120584 1.126113 19 H 3.292721 3.834067 3.391561 2.151859 1.122428 20 H 2.120570 2.984859 3.473460 3.260051 2.169915 21 H 2.151883 3.391647 3.834250 3.293073 2.178375 22 H 2.399257 3.377372 3.895640 3.616532 3.348734 23 H 3.616770 3.895736 3.377381 2.399256 2.665863 6 7 8 9 10 6 C 0.000000 7 C 3.896825 0.000000 8 C 4.319417 2.279210 0.000000 9 O 4.677955 1.408950 1.408965 0.000000 10 O 4.624796 1.220568 3.406975 2.234818 0.000000 11 O 5.305830 3.406967 1.220567 2.234825 4.439110 12 C 2.728061 1.489234 2.329823 2.360199 2.503495 13 C 3.096442 2.329837 1.489232 2.360212 3.538371 14 H 2.211521 2.959225 4.460888 4.113280 3.113702 15 H 3.475902 3.082869 3.901506 3.456867 3.316529 16 H 3.987756 3.901704 3.083024 3.457133 4.705065 17 H 3.512252 4.461030 2.959560 4.113583 5.603428 18 H 2.169920 5.350799 4.845865 5.653758 6.293052 19 H 2.178363 4.643528 4.043303 4.982287 5.698150 20 H 1.126116 4.845847 5.350821 5.653666 5.438167 21 H 1.122424 4.043778 4.644416 4.982935 4.723963 22 H 2.665965 2.250561 3.348747 3.343875 2.931669 23 H 3.349298 3.348752 2.250528 3.343863 4.535532 11 12 13 14 15 11 O 0.000000 12 C 3.538356 0.000000 13 C 2.503494 1.408511 0.000000 14 H 5.603341 2.560797 3.666537 0.000000 15 H 4.704916 3.376211 3.864209 2.506372 0.000000 16 H 3.316819 3.864281 3.376208 4.306512 2.508748 17 H 3.114257 3.666544 2.560870 4.888603 4.306512 18 H 5.438346 4.194225 3.796003 4.218239 4.505227 19 H 4.723783 3.259879 2.721138 4.173344 4.931957 20 H 6.293100 3.796241 4.194443 2.597881 3.824267 21 H 5.699118 2.721864 3.260893 2.496049 4.310899 22 H 4.535513 1.092928 2.234849 2.489798 4.054513 23 H 2.931611 2.234860 1.092933 4.403289 4.817407 16 17 18 19 20 16 H 0.000000 17 H 2.506321 0.000000 18 H 3.824630 2.597579 0.000000 19 H 4.310851 2.496196 1.800951 0.000000 20 H 4.504499 4.217824 2.259049 2.900782 0.000000 21 H 4.932165 4.173824 2.900445 2.288625 1.800962 22 H 4.817399 4.403152 4.420456 3.339617 3.667313 23 H 4.054474 2.489840 3.666940 2.231921 4.420945 21 22 23 21 H 0.000000 22 H 2.232498 0.000000 23 H 3.340901 2.697940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303511 1.357220 0.296891 2 6 0 -0.846034 0.698590 1.435972 3 6 0 -0.846054 -0.698666 1.435979 4 6 0 -1.303439 -1.357346 0.296884 5 6 0 -2.401706 -0.761566 -0.515860 6 6 0 -2.401964 0.761379 -0.515581 7 6 0 1.466886 1.139677 -0.243310 8 6 0 1.467106 -1.139533 -0.243189 9 8 0 2.154884 0.000172 0.218563 10 8 0 1.949280 2.219696 0.057761 11 8 0 1.949799 -2.219415 0.057887 12 6 0 0.277268 0.704163 -1.026225 13 6 0 0.277390 -0.704348 -1.026133 14 1 0 -1.153433 2.444223 0.191547 15 1 0 -0.348826 1.254338 2.245490 16 1 0 -0.348935 -1.254410 2.245553 17 1 0 -1.153440 -2.444380 0.191681 18 1 0 -3.376278 -1.129866 -0.088430 19 1 0 -2.352333 -1.144195 -1.569901 20 1 0 -3.376444 1.129182 -0.087509 21 1 0 -2.353239 1.144430 -1.569495 22 1 0 -0.142375 1.348785 -1.802662 23 1 0 -0.142051 -1.349155 -1.802531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578333 0.8580816 0.6509370 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 468.6215824489 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: "\\ic.ac.uk\homes\jx1011\Desktop\ENDO.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) = -0.515047908260E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083405 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140045 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140048 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678887 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678892 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258655 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.265275 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265262 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206905 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.206887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861268 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847282 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847290 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909900 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900619 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909892 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826729 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826730 Mulliken charges: 1 1 C -0.083407 2 C -0.150365 3 C -0.150360 4 C -0.083405 5 C -0.140045 6 C -0.140048 7 C 0.321113 8 C 0.321108 9 O -0.258655 10 O -0.265275 11 O -0.265262 12 C -0.206905 13 C -0.206887 14 H 0.138732 15 H 0.152718 16 H 0.152710 17 H 0.138724 18 H 0.099379 19 H 0.090100 20 H 0.099381 21 H 0.090108 22 H 0.173271 23 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055324 2 C 0.002353 3 C 0.002350 4 C 0.055319 5 C 0.049435 6 C 0.049441 7 C 0.321113 8 C 0.321108 9 O -0.258655 10 O -0.265275 11 O -0.265262 12 C -0.033634 13 C -0.033617 APT charges: 1 1 C -0.066435 2 C -0.189034 3 C -0.189017 4 C -0.066472 5 C -0.041919 6 C -0.041918 7 C 1.114997 8 C 1.114997 9 O -0.809739 10 O -0.711026 11 O -0.711032 12 C -0.150733 13 C -0.150682 14 H 0.098175 15 H 0.147451 16 H 0.147439 17 H 0.098173 18 H 0.050504 19 H 0.036078 20 H 0.050500 21 H 0.036094 22 H 0.116800 23 H 0.116795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031740 2 C -0.041583 3 C -0.041578 4 C 0.031701 5 C 0.044664 6 C 0.044677 7 C 1.114997 8 C 1.114997 9 O -0.809739 10 O -0.711026 11 O -0.711032 12 C -0.033933 13 C -0.033886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8574 Y= -0.0007 Z= -1.9277 Tot= 6.1665 N-N= 4.686215824489D+02 E-N=-8.394466243199D+02 KE=-4.711703889548D+01 Exact polarizability: 98.592 -0.003 121.594 -0.849 0.000 82.625 Approx polarizability: 66.328 -0.004 116.028 -0.814 0.000 72.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4223 -1.4510 -0.9992 -0.3483 -0.0104 0.6791 Low frequencies --- 1.7671 62.4253 111.7427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5142865 23.5732929 8.9855772 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4223 62.4253 111.7427 Red. masses -- 6.7015 4.3323 6.8009 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5429 1.5327 3.4386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 2 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 5 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 6 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 7 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 8 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 9 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 10 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 11 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 12 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 13 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 16 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 17 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 18 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 19 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 20 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 21 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 22 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.6095 166.3717 187.9400 Red. masses -- 7.1823 15.5193 2.2239 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2330 0.9923 0.4182 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 2 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 5 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 6 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 7 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 8 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 9 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 10 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 11 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 12 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 13 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 16 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 18 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 19 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 20 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 21 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 22 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 23 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7540 241.4336 340.3321 Red. masses -- 4.0730 3.2245 3.0425 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6955 0.6159 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 2 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 3 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 5 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 6 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 7 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 8 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 9 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 11 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 12 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 13 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 14 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 15 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 16 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 17 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 18 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 19 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 20 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 21 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 22 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 23 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2891 447.5378 492.3712 Red. masses -- 10.8487 7.7060 2.1132 Frc consts -- 0.9836 0.9094 0.3018 IR Inten -- 18.4997 0.2216 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 2 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 3 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 4 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 5 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 7 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 8 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 9 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 10 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 11 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 12 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 13 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 14 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 15 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 16 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 17 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 18 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 19 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 20 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 21 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 22 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 23 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 13 14 15 A A A Frequencies -- 549.6632 583.1912 600.5810 Red. masses -- 6.4142 5.5389 5.4328 Frc consts -- 1.1418 1.1099 1.1546 IR Inten -- 11.8672 0.8282 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 2 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 3 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 4 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 5 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 6 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 7 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 8 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 9 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 10 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 11 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 12 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 13 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 14 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 15 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 16 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 17 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 18 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 19 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 20 1 -0.08 0.10 -0.12 0.19 -0.14 0.09 0.16 -0.13 0.28 21 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 22 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 23 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8514 698.3452 732.3204 Red. masses -- 7.2716 12.1320 5.9004 Frc consts -- 1.9686 3.4860 1.8644 IR Inten -- 6.6263 1.3997 5.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 2 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 4 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 5 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 7 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 8 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 9 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 10 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 11 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 12 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 13 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 14 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 15 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 16 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 17 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 18 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 19 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 20 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 21 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 22 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3435 800.3092 801.8192 Red. masses -- 6.3589 1.2580 1.1393 Frc consts -- 2.2407 0.4747 0.4316 IR Inten -- 2.2941 0.8980 62.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 3 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 6 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 7 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 13 6 -0.01 -0.27 -0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 14 1 0.13 -0.05 -0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 15 1 0.04 0.03 -0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 16 1 -0.04 0.03 0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 17 1 -0.13 -0.05 0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 18 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 19 1 -0.03 0.00 0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 20 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 21 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 22 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 23 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 22 23 24 A A A Frequencies -- 879.6745 895.8116 973.9980 Red. masses -- 1.5252 1.1396 1.5950 Frc consts -- 0.6954 0.5388 0.8915 IR Inten -- 1.6599 15.7548 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.01 2 6 -0.01 0.04 0.08 0.05 0.01 -0.04 -0.10 -0.04 -0.03 3 6 0.01 0.04 -0.08 0.05 -0.01 -0.04 0.10 -0.04 0.03 4 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 0.01 0.08 -0.01 5 6 0.07 0.02 -0.01 -0.02 0.00 0.01 -0.07 -0.03 0.01 6 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.07 -0.03 -0.01 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 13 6 0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 0.01 14 1 0.45 -0.18 -0.37 0.21 -0.06 -0.19 0.32 0.01 -0.14 15 1 0.17 0.01 -0.01 -0.35 0.05 0.18 0.22 -0.05 -0.21 16 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 -0.22 -0.05 0.21 17 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 -0.32 0.01 0.14 18 1 0.15 0.02 0.20 -0.01 -0.11 -0.09 -0.12 -0.03 -0.14 19 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 0.09 -0.07 0.02 20 1 -0.15 0.02 -0.19 -0.01 0.11 -0.09 0.12 -0.03 0.14 21 1 0.12 0.02 0.01 0.06 -0.09 -0.03 -0.09 -0.07 -0.02 22 1 0.01 0.06 0.00 -0.35 0.09 0.31 -0.30 0.15 0.31 23 1 -0.02 0.06 0.01 -0.35 -0.09 0.31 0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7602 982.8940 995.1480 Red. masses -- 1.3121 1.4264 1.9005 Frc consts -- 0.7436 0.8119 1.1089 IR Inten -- 1.7855 6.1729 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 3 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 4 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 5 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 6 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 7 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 8 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 13 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 14 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 15 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 16 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 17 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.26 0.06 0.14 18 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 19 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 20 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 21 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 22 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 23 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7444 1060.3858 1071.3638 Red. masses -- 2.1776 1.6516 1.9847 Frc consts -- 1.4382 1.0942 1.3422 IR Inten -- 1.7675 2.3099 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 2 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 3 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 4 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 5 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.02 0.00 0.04 6 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 7 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 8 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 9 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 10 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 11 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 12 6 0.03 -0.01 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 13 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 14 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 15 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 16 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 17 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 18 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 19 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 20 1 0.07 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 21 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 22 1 0.05 -0.19 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 23 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0575 1099.5322 1099.6965 Red. masses -- 1.5997 2.3304 1.7801 Frc consts -- 1.1281 1.6600 1.2683 IR Inten -- 5.1846 7.7822 13.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 5 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 6 6 0.03 -0.03 0.02 0.01 -0.02 0.01 -0.10 -0.01 -0.02 7 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 8 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 9 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 10 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 11 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 12 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 13 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 14 1 0.03 -0.03 -0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 15 1 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 16 1 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 -0.19 17 1 0.03 0.03 -0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 18 1 -0.05 0.19 -0.01 -0.01 0.03 -0.04 0.23 -0.18 0.22 19 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 20 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 21 1 0.06 0.05 0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 22 1 0.27 0.55 0.16 -0.42 -0.43 -0.28 -0.02 0.12 0.14 23 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.13 -0.14 34 35 36 A A A Frequencies -- 1165.4702 1170.7442 1182.0066 Red. masses -- 1.2130 1.1503 1.2222 Frc consts -- 0.9707 0.9290 1.0061 IR Inten -- 1.6752 1.5643 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 2 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 3 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 4 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 6 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 13 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 14 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 16 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 17 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 18 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 19 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 20 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 21 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 22 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5378 1204.0912 1208.9447 Red. masses -- 1.4136 1.1475 3.0821 Frc consts -- 1.2024 0.9802 2.6540 IR Inten -- 1.1207 32.5549 234.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 6 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 7 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 8 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 9 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 12 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 13 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 14 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 15 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 16 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 17 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 18 1 -0.13 0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 19 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 20 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 21 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 22 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 23 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4398 1306.5438 1335.6689 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6936 10.9719 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 2 6 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 5 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 12 6 0.02 0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 13 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 14 1 0.17 0.01 0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 15 1 0.02 -0.04 0.04 -0.01 0.08 -0.05 0.07 -0.39 0.22 16 1 0.02 0.04 0.03 0.01 0.08 0.05 -0.07 -0.39 -0.22 17 1 0.17 -0.01 0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 18 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 19 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 20 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 21 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 22 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 23 1 -0.03 0.00 0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1391.4073 1391.5017 1403.8393 Red. masses -- 1.1134 8.0302 1.4287 Frc consts -- 1.2700 9.1610 1.6589 IR Inten -- 2.7008 207.5332 10.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 5 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 6 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 7 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 8 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 9 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 10 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 14 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.09 15 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 16 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 17 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.09 18 1 0.07 0.25 0.41 -0.02 -0.07 -0.12 0.11 0.17 0.42 19 1 0.44 0.24 -0.08 -0.13 -0.05 0.01 0.48 0.12 -0.03 20 1 -0.07 0.25 -0.41 -0.03 0.09 -0.16 0.11 -0.17 0.42 21 1 -0.44 0.24 0.08 -0.18 0.07 0.02 0.48 -0.12 -0.03 22 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 23 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2629 1441.3854 1479.9883 Red. masses -- 2.1126 2.3166 5.6588 Frc consts -- 2.4685 2.8358 7.3028 IR Inten -- 1.4895 3.1196 98.1719 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 2 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 4 6 0.03 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 5 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 6 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 14 1 0.18 0.04 0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 15 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 16 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 17 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 18 1 0.05 -0.34 -0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 19 1 -0.21 -0.38 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 20 1 0.05 0.34 -0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 21 1 -0.20 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 22 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 23 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9112 1672.4595 1695.3726 Red. masses -- 4.5383 9.5410 8.4339 Frc consts -- 6.3819 15.7237 14.2826 IR Inten -- 2.8063 13.5634 18.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 2 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 3 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 4 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 5 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 6 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.00 13 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 14 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 15 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 16 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 17 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 18 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 19 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 20 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 21 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 22 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 23 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3525 2175.7839 2985.5800 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9183 5.7044 IR Inten -- 616.7813 199.8134 0.5081 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 7 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 8 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 11 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 13 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 22 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1006 3078.4057 3079.2920 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8569 5.8771 IR Inten -- 11.2939 6.3395 2.0289 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 6 -0.04 0.00 0.05 0.02 0.02 0.03 -0.02 -0.03 -0.03 6 6 -0.04 0.00 0.05 0.02 -0.02 0.03 0.02 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.51 0.20 -0.21 -0.34 -0.12 0.17 0.36 0.13 -0.17 19 1 0.00 -0.14 -0.36 0.04 -0.19 -0.56 -0.04 0.18 0.53 20 1 0.51 -0.20 -0.21 -0.34 0.12 0.17 -0.36 0.13 0.18 21 1 0.00 0.14 -0.36 0.04 0.19 -0.55 0.04 0.19 -0.54 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4829 3165.4502 3179.5142 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6498 10.5217 46.0559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 2 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 4 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.67 -0.07 0.10 0.68 -0.07 0.02 0.16 -0.02 15 1 -0.07 -0.08 -0.12 -0.09 -0.10 -0.14 0.31 0.35 0.51 16 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 17 1 -0.10 0.69 0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8847 3220.1666 3226.9757 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6718 IR Inten -- 73.8589 52.8205 86.2494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 -0.02 0.04 -0.04 0.02 -0.04 0.04 13 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 14 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 17 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 0.02 0.27 -0.41 0.50 -0.27 0.42 -0.50 23 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 -0.27 -0.41 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.801552103.228072772.52802 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85808 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.9 (Joules/Mol) 116.08818 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.46 239.37 270.40 (Kelvin) 319.05 347.37 489.66 564.42 643.91 708.41 790.84 839.08 864.10 975.28 1004.76 1053.64 1112.67 1151.47 1153.64 1265.65 1288.87 1401.36 1411.09 1414.16 1431.79 1523.30 1525.66 1541.45 1574.10 1581.98 1582.22 1676.85 1684.44 1700.64 1728.74 1732.42 1739.40 1784.71 1879.82 1921.73 2001.92 2002.06 2019.81 2026.17 2073.83 2129.37 2222.78 2406.29 2439.26 3020.50 3130.46 4295.58 4327.98 4429.13 4430.41 4552.98 4554.37 4574.61 4589.53 4633.10 4642.89 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.563 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340477D-68 -68.467913 -157.653195 Total V=0 0.421902D+17 16.625211 38.280963 Vib (Bot) 0.352085D-82 -82.453352 -189.855859 Vib (Bot) 1 0.330705D+01 0.519440 1.196056 Vib (Bot) 2 0.183220D+01 0.262974 0.605519 Vib (Bot) 3 0.180137D+01 0.255602 0.588545 Vib (Bot) 4 0.121272D+01 0.083761 0.192866 Vib (Bot) 5 0.106571D+01 0.027639 0.063641 Vib (Bot) 6 0.891338D+00 -0.049957 -0.115031 Vib (Bot) 7 0.811620D+00 -0.090647 -0.208722 Vib (Bot) 8 0.545485D+00 -0.263217 -0.606080 Vib (Bot) 9 0.456899D+00 -0.340180 -0.783293 Vib (Bot) 10 0.383944D+00 -0.415732 -0.957258 Vib (Bot) 11 0.336052D+00 -0.473593 -1.090488 Vib (Bot) 12 0.285599D+00 -0.544243 -1.253167 Vib (Bot) 13 0.260455D+00 -0.584268 -1.345327 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392405 Vib (V=0) 0.436287D+03 2.639772 6.078299 Vib (V=0) 1 0.384463D+01 0.584855 1.346678 Vib (V=0) 2 0.239920D+01 0.380067 0.875136 Vib (V=0) 3 0.236947D+01 0.374651 0.862667 Vib (V=0) 4 0.181175D+01 0.258098 0.594294 Vib (V=0) 5 0.167717D+01 0.224578 0.517110 Vib (V=0) 6 0.152200D+01 0.182415 0.420025 Vib (V=0) 7 0.145327D+01 0.162347 0.373818 Vib (V=0) 8 0.123997D+01 0.093411 0.215086 Vib (V=0) 9 0.117732D+01 0.070893 0.163237 Vib (V=0) 10 0.113041D+01 0.053235 0.122578 Vib (V=0) 11 0.110244D+01 0.042354 0.097524 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026848 0.061819 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015123 13.850334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018850 0.000005537 -0.000003558 2 6 -0.000012964 -0.000012228 0.000008227 3 6 0.000012325 0.000002670 0.000003761 4 6 0.000008216 0.000009919 0.000000372 5 6 -0.000008336 -0.000008155 -0.000000559 6 6 0.000021550 -0.000006999 -0.000003233 7 6 0.000001810 0.000011486 -0.000002371 8 6 -0.000002745 -0.000005653 -0.000002560 9 8 -0.000009987 0.000000086 -0.000003736 10 8 0.000005065 0.000001341 -0.000002036 11 8 -0.000002988 0.000000456 0.000004632 12 6 -0.000017395 -0.000003418 0.000006941 13 6 0.000018854 0.000008844 -0.000003187 14 1 0.000001818 0.000000470 0.000001939 15 1 0.000000088 0.000000870 -0.000000259 16 1 -0.000000509 -0.000000403 0.000000301 17 1 0.000003246 -0.000003615 -0.000000640 18 1 -0.000004075 -0.000000362 0.000000907 19 1 -0.000005844 -0.000002218 0.000000838 20 1 0.000004291 0.000002891 -0.000003191 21 1 0.000004908 -0.000000957 -0.000001819 22 1 -0.000002101 -0.000001745 -0.000000267 23 1 0.000003626 0.000001183 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021550 RMS 0.000006735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018070 RMS 0.000003771 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 --- -0.06636 0.00127 0.00419 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05170 Eigenvalues --- 0.05804 0.07196 0.07237 0.07873 0.07964 Eigenvalues --- 0.08725 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14512 0.16724 0.17270 0.25171 Eigenvalues --- 0.30784 0.31501 0.31749 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37827 0.38937 0.39522 0.40345 Eigenvalues --- 0.40584 0.44240 0.49744 0.53870 0.60799 Eigenvalues --- 0.67284 1.17463 1.18357 Eigenvectors required to have negative eigenvalues: R10 R3 R23 D83 D85 1 0.57044 0.57038 -0.14525 -0.13514 0.13512 R5 R7 R1 D1 D29 1 0.12684 -0.12596 -0.12595 -0.11274 0.11273 Angle between quadratic step and forces= 77.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018761 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.81673 -0.00002 0.00000 -0.00003 -0.00003 2.81670 R3 4.08635 0.00000 0.00000 -0.00003 -0.00003 4.08632 R4 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R5 2.64043 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R10 4.08627 0.00000 0.00000 0.00005 0.00005 4.08632 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.87795 0.00001 0.00000 0.00004 0.00004 2.87799 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R14 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R17 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R18 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R19 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.66170 -0.00002 0.00000 -0.00004 -0.00004 2.66166 R24 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R25 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.09292 0.00001 0.00000 0.00010 0.00010 2.09303 A2 1.68853 0.00000 0.00000 0.00008 0.00008 1.68861 A3 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A4 1.65538 -0.00001 0.00000 -0.00018 -0.00018 1.65520 A5 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A6 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A7 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A8 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A9 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A10 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06326 A11 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A12 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A13 2.09300 0.00001 0.00000 0.00002 0.00002 2.09302 A14 1.68855 0.00000 0.00000 0.00006 0.00006 1.68861 A15 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A16 1.65524 -0.00001 0.00000 -0.00004 -0.00004 1.65520 A17 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A18 1.71117 0.00000 0.00000 -0.00008 -0.00008 1.71110 A19 1.98202 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A23 1.91885 0.00001 0.00000 0.00004 0.00004 1.91890 A24 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A25 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98199 A26 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A27 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A28 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A29 1.91888 0.00001 0.00000 0.00002 0.00002 1.91890 A30 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A31 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A32 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A33 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A34 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 A35 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A36 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A37 1.88432 0.00000 0.00000 0.00002 0.00002 1.88433 A38 1.74565 0.00000 0.00000 0.00007 0.00007 1.74572 A39 1.87762 0.00000 0.00000 -0.00004 -0.00004 1.87757 A40 1.54667 0.00000 0.00000 0.00005 0.00005 1.54671 A41 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A42 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A43 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A44 1.74581 0.00000 0.00000 -0.00009 -0.00009 1.74572 A45 1.87755 0.00000 0.00000 0.00003 0.00003 1.87757 A46 1.54670 0.00000 0.00000 0.00001 0.00001 1.54671 A47 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A48 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A49 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20170 D1 0.58787 0.00000 0.00000 -0.00009 -0.00009 0.58778 D2 -2.72331 0.00000 0.00000 -0.00007 -0.00007 -2.72339 D3 -1.14991 0.00000 0.00000 0.00005 0.00005 -1.14986 D4 1.82209 0.00000 0.00000 0.00007 0.00007 1.82216 D5 -2.95354 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D6 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D7 -0.56259 0.00000 0.00000 0.00039 0.00039 -0.56220 D8 1.54441 0.00000 0.00000 0.00044 0.00044 1.54484 D9 -2.72253 0.00000 0.00000 0.00039 0.00039 -2.72214 D10 1.19406 0.00000 0.00000 0.00039 0.00039 1.19446 D11 -2.98212 0.00001 0.00000 0.00044 0.00044 -2.98168 D12 -0.96587 0.00000 0.00000 0.00039 0.00039 -0.96548 D13 2.96446 0.00000 0.00000 0.00034 0.00034 2.96480 D14 -1.21173 0.00000 0.00000 0.00039 0.00039 -1.21134 D15 0.80452 0.00000 0.00000 0.00034 0.00034 0.80486 D16 -0.94304 0.00000 0.00000 0.00005 0.00005 -0.94299 D17 1.00395 0.00000 0.00000 0.00008 0.00008 1.00402 D18 -3.05071 0.00000 0.00000 0.00007 0.00007 -3.05064 D19 -3.05371 -0.00001 0.00000 -0.00003 -0.00003 -3.05374 D20 -1.10673 -0.00001 0.00000 -0.00001 -0.00001 -1.10674 D21 1.12180 -0.00001 0.00000 -0.00002 -0.00002 1.12178 D22 1.18026 0.00000 0.00000 0.00001 0.00001 1.18027 D23 3.12724 0.00000 0.00000 0.00004 0.00004 3.12728 D24 -0.92742 0.00000 0.00000 0.00003 0.00003 -0.92739 D25 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D26 2.97281 0.00000 0.00000 -0.00007 -0.00007 2.97273 D27 -2.97262 0.00000 0.00000 -0.00011 -0.00011 -2.97273 D28 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D29 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D30 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D31 2.95365 0.00000 0.00000 -0.00008 -0.00008 2.95357 D32 2.72341 0.00000 0.00000 -0.00003 -0.00003 2.72339 D33 -1.82213 0.00000 0.00000 -0.00003 -0.00003 -1.82216 D34 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845 D35 0.56190 0.00000 0.00000 0.00031 0.00031 0.56220 D36 -1.54515 0.00000 0.00000 0.00030 0.00030 -1.54484 D37 2.72180 0.00000 0.00000 0.00034 0.00034 2.72214 D38 -1.19471 0.00000 0.00000 0.00025 0.00025 -1.19446 D39 2.98143 0.00000 0.00000 0.00025 0.00025 2.98168 D40 0.96520 0.00000 0.00000 0.00029 0.00029 0.96548 D41 -2.96515 0.00000 0.00000 0.00036 0.00036 -2.96479 D42 1.21099 0.00000 0.00000 0.00036 0.00036 1.21134 D43 -0.80525 0.00000 0.00000 0.00039 0.00039 -0.80486 D44 0.94289 0.00000 0.00000 0.00010 0.00010 0.94299 D45 -1.00412 0.00000 0.00000 0.00010 0.00010 -1.00402 D46 3.05052 0.00000 0.00000 0.00012 0.00012 3.05064 D47 3.05362 0.00001 0.00000 0.00012 0.00012 3.05374 D48 1.10661 0.00000 0.00000 0.00013 0.00013 1.10674 D49 -1.12193 0.00001 0.00000 0.00015 0.00015 -1.12178 D50 -1.18041 0.00000 0.00000 0.00014 0.00014 -1.18027 D51 -3.12742 0.00000 0.00000 0.00014 0.00014 -3.12728 D52 0.92723 0.00000 0.00000 0.00016 0.00016 0.92739 D53 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D54 -2.09053 0.00000 0.00000 -0.00050 -0.00050 -2.09103 D55 2.16173 0.00000 0.00000 -0.00048 -0.00048 2.16125 D56 2.09150 0.00000 0.00000 -0.00047 -0.00047 2.09103 D57 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D58 -2.03041 0.00000 0.00000 -0.00050 -0.00050 -2.03091 D59 -2.16078 0.00000 0.00000 -0.00046 -0.00046 -2.16125 D60 2.03142 0.00000 0.00000 -0.00051 -0.00051 2.03091 D61 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D62 -3.12431 0.00000 0.00000 -0.00004 -0.00004 -3.12435 D63 0.00928 0.00000 0.00000 -0.00007 -0.00007 0.00921 D64 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D65 -0.00569 0.00000 0.00000 0.00003 0.00003 -0.00566 D66 -2.68745 0.00000 0.00000 0.00010 0.00010 -2.68735 D67 -1.20251 0.00000 0.00000 -0.00003 -0.00003 -1.20254 D68 3.12579 0.00000 0.00000 -0.00001 -0.00001 3.12578 D69 0.44403 0.00000 0.00000 0.00006 0.00006 0.44409 D70 3.12418 0.00000 0.00000 0.00017 0.00017 3.12435 D71 -0.00930 0.00000 0.00000 0.00009 0.00009 -0.00921 D72 -1.94914 0.00000 0.00000 -0.00007 -0.00007 -1.94921 D73 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D74 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D75 1.20271 0.00000 0.00000 -0.00017 -0.00017 1.20254 D76 -3.12560 0.00000 0.00000 -0.00017 -0.00017 -3.12578 D77 -0.44395 0.00000 0.00000 -0.00013 -0.00013 -0.44409 D78 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D79 -1.86262 0.00000 0.00000 -0.00004 -0.00004 -1.86265 D80 1.77238 0.00000 0.00000 -0.00010 -0.00010 1.77228 D81 1.86271 0.00000 0.00000 -0.00006 -0.00006 1.86265 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D83 -2.64821 0.00000 0.00000 -0.00003 -0.00003 -2.64825 D84 -1.77214 0.00000 0.00000 -0.00014 -0.00014 -1.77228 D85 2.64830 0.00000 0.00000 -0.00005 -0.00005 2.64825 D86 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.166572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,12) 2.1624 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3973 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,13) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1024 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5229 -DE/DX = 0.0 ! ! R13 R(5,18) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,20) 1.1261 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1224 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4089 -DE/DX = 0.0 ! ! R18 R(7,10) 1.2206 -DE/DX = 0.0 ! ! R19 R(7,12) 1.4892 -DE/DX = 0.0 ! ! R20 R(8,9) 1.409 -DE/DX = 0.0 ! ! R21 R(8,11) 1.2206 -DE/DX = 0.0 ! ! R22 R(8,13) 1.4892 -DE/DX = 0.0 ! ! R23 R(12,13) 1.4085 -DE/DX = 0.0 ! ! R24 R(12,22) 1.0929 -DE/DX = 0.0 ! ! R25 R(13,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9155 -DE/DX = 0.0 ! ! A2 A(2,1,12) 96.7458 -DE/DX = 0.0 ! ! A3 A(2,1,14) 119.9763 -DE/DX = 0.0 ! ! A4 A(6,1,12) 94.8462 -DE/DX = 0.0 ! ! A5 A(6,1,14) 116.2582 -DE/DX = 0.0 ! ! A6 A(12,1,14) 98.0364 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.216 -DE/DX = 0.0 ! ! A8 A(1,2,15) 120.7328 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.3273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2183 -DE/DX = 0.0 ! ! A11 A(2,3,16) 120.3266 -DE/DX = 0.0 ! ! A12 A(4,3,16) 120.7311 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9203 -DE/DX = 0.0 ! ! A14 A(3,4,13) 96.7466 -DE/DX = 0.0 ! ! A15 A(3,4,17) 119.9746 -DE/DX = 0.0 ! ! A16 A(5,4,13) 94.8385 -DE/DX = 0.0 ! ! A17 A(5,4,17) 116.2553 -DE/DX = 0.0 ! ! A18 A(13,4,17) 98.0431 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5615 -DE/DX = 0.0 ! ! A20 A(4,5,18) 107.4565 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.0828 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.077 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.9422 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.4402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5607 -DE/DX = 0.0 ! ! A26 A(1,6,20) 107.4545 -DE/DX = 0.0 ! ! A27 A(1,6,21) 110.084 -DE/DX = 0.0 ! ! A28 A(5,6,20) 109.0764 -DE/DX = 0.0 ! ! A29 A(5,6,21) 109.9435 -DE/DX = 0.0 ! ! A30 A(20,6,21) 106.4412 -DE/DX = 0.0 ! ! A31 A(9,7,10) 116.2177 -DE/DX = 0.0 ! ! A32 A(9,7,12) 109.0192 -DE/DX = 0.0 ! ! A33 A(10,7,12) 134.7608 -DE/DX = 0.0 ! ! A34 A(9,8,11) 116.2173 -DE/DX = 0.0 ! ! A35 A(9,8,13) 109.0194 -DE/DX = 0.0 ! ! A36 A(11,8,13) 134.761 -DE/DX = 0.0 ! ! A37 A(7,9,8) 107.9633 -DE/DX = 0.0 ! ! A38 A(1,12,7) 100.0184 -DE/DX = 0.0 ! ! A39 A(1,12,13) 107.5795 -DE/DX = 0.0 ! ! A40 A(1,12,22) 88.6175 -DE/DX = 0.0 ! ! A41 A(7,12,13) 106.998 -DE/DX = 0.0 ! ! A42 A(7,12,22) 120.5112 -DE/DX = 0.0 ! ! A43 A(13,12,22) 126.1492 -DE/DX = 0.0 ! ! A44 A(4,13,8) 100.0275 -DE/DX = 0.0 ! ! A45 A(4,13,12) 107.5754 -DE/DX = 0.0 ! ! A46 A(4,13,23) 88.6195 -DE/DX = 0.0 ! ! A47 A(8,13,12) 106.9972 -DE/DX = 0.0 ! ! A48 A(8,13,23) 120.508 -DE/DX = 0.0 ! ! A49 A(12,13,23) 126.1499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6824 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -156.0344 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -65.8849 -DE/DX = 0.0 ! ! D4 D(12,1,2,15) 104.3982 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -169.2257 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.0575 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.2341 -DE/DX = 0.0 ! ! D8 D(2,1,6,20) 88.4879 -DE/DX = 0.0 ! ! D9 D(2,1,6,21) -155.9896 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 68.4149 -DE/DX = 0.0 ! ! D11 D(12,1,6,20) -170.8631 -DE/DX = 0.0 ! ! D12 D(12,1,6,21) -55.3405 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 169.8509 -DE/DX = 0.0 ! ! D14 D(14,1,6,20) -69.427 -DE/DX = 0.0 ! ! D15 D(14,1,6,21) 46.0955 -DE/DX = 0.0 ! ! D16 D(2,1,12,7) -54.0321 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 57.5219 -DE/DX = 0.0 ! ! D18 D(2,1,12,22) -174.7929 -DE/DX = 0.0 ! ! D19 D(6,1,12,7) -174.9647 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -63.4108 -DE/DX = 0.0 ! ! D21 D(6,1,12,22) 64.2744 -DE/DX = 0.0 ! ! D22 D(14,1,12,7) 67.6237 -DE/DX = 0.0 ! ! D23 D(14,1,12,13) 179.1777 -DE/DX = 0.0 ! ! D24 D(14,1,12,22) -53.1371 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0052 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) 170.3293 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -170.3188 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0053 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.6766 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 65.8831 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 169.2318 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 156.04 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -104.4003 -DE/DX = 0.0 ! ! D34 D(16,3,4,17) -1.0515 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.1944 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) -88.5303 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 155.9478 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -68.4517 -DE/DX = 0.0 ! ! D39 D(13,4,5,18) 170.8235 -DE/DX = 0.0 ! ! D40 D(13,4,5,19) 55.3017 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) -169.8908 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) 69.3845 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) -46.1374 -DE/DX = 0.0 ! ! D44 D(3,4,13,8) 54.0234 -DE/DX = 0.0 ! ! D45 D(3,4,13,12) -57.5321 -DE/DX = 0.0 ! ! D46 D(3,4,13,23) 174.7821 -DE/DX = 0.0 ! ! D47 D(5,4,13,8) 174.9596 -DE/DX = 0.0 ! ! D48 D(5,4,13,12) 63.404 -DE/DX = 0.0 ! ! D49 D(5,4,13,23) -64.2818 -DE/DX = 0.0 ! ! D50 D(17,4,13,8) -67.6323 -DE/DX = 0.0 ! ! D51 D(17,4,13,12) -179.1878 -DE/DX = 0.0 ! ! D52 D(17,4,13,23) 53.1264 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0261 -DE/DX = 0.0 ! ! D54 D(4,5,6,20) -119.7784 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) 123.8581 -DE/DX = 0.0 ! ! D56 D(18,5,6,1) 119.8343 -DE/DX = 0.0 ! ! D57 D(18,5,6,20) 0.0297 -DE/DX = 0.0 ! ! D58 D(18,5,6,21) -116.3338 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -123.8038 -DE/DX = 0.0 ! ! D60 D(19,5,6,20) 116.3917 -DE/DX = 0.0 ! ! D61 D(19,5,6,21) 0.0282 -DE/DX = 0.0 ! ! D62 D(10,7,9,8) -179.0096 -DE/DX = 0.0 ! ! D63 D(12,7,9,8) 0.5318 -DE/DX = 0.0 ! ! D64 D(9,7,12,1) 111.6809 -DE/DX = 0.0 ! ! D65 D(9,7,12,13) -0.326 -DE/DX = 0.0 ! ! D66 D(9,7,12,22) -153.9795 -DE/DX = 0.0 ! ! D67 D(10,7,12,1) -68.8986 -DE/DX = 0.0 ! ! D68 D(10,7,12,13) 179.0945 -DE/DX = 0.0 ! ! D69 D(10,7,12,22) 25.441 -DE/DX = 0.0 ! ! D70 D(11,8,9,7) 179.0023 -DE/DX = 0.0 ! ! D71 D(13,8,9,7) -0.5327 -DE/DX = 0.0 ! ! D72 D(9,8,13,4) -111.6774 -DE/DX = 0.0 ! ! D73 D(9,8,13,12) 0.3285 -DE/DX = 0.0 ! ! D74 D(9,8,13,23) 153.9758 -DE/DX = 0.0 ! ! D75 D(11,8,13,4) 68.9102 -DE/DX = 0.0 ! ! D76 D(11,8,13,12) -179.0839 -DE/DX = 0.0 ! ! D77 D(11,8,13,23) -25.4366 -DE/DX = 0.0 ! ! D78 D(1,12,13,4) 0.0068 -DE/DX = 0.0 ! ! D79 D(1,12,13,8) -106.7202 -DE/DX = 0.0 ! ! D80 D(1,12,13,23) 101.5498 -DE/DX = 0.0 ! ! D81 D(7,12,13,4) 106.7255 -DE/DX = 0.0 ! ! D82 D(7,12,13,8) -0.0015 -DE/DX = 0.0 ! ! D83 D(7,12,13,23) -151.7315 -DE/DX = 0.0 ! ! D84 D(22,12,13,4) -101.5364 -DE/DX = 0.0 ! ! D85 D(22,12,13,8) 151.7366 -DE/DX = 0.0 ! ! D86 D(22,12,13,23) 0.0066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C10H10O3|JX1011|03-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[ No Title]||0,1|C,0.9824542709,1.3015291121,0.1826811883|C,0.8811075186 ,0.616509698,1.391425042|C,-0.3340438832,0.0005651745,1.7018186357|C,- 1.378277893,0.1047818226,0.785679019|C,-1.5291342002,1.341746984,-0.03 2157839|C,-0.2047270773,2.0133532426,-0.3701694065|C,1.8570047493,-1.2 882856749,-0.5537024528|C,-0.1250197398,-2.2932427993,-0.0473044942|O, 1.2737148626,-2.4016361812,0.0829784866|O,3.076633596,-1.2409075097,-0 .5467884802|O,-0.783649589,-3.1982973524,0.4393858309|C,0.7770869707,- 0.4235525151,-1.1049129001|C,-0.4477706807,-1.0445847459,-0.7919497615 |H,1.9670866249,1.6445582585,-0.1751282711|H,1.773619639,0.4265748974, 2.0068403556|H,-0.4081812334,-0.6792773538,2.5642033191|H,-2.284328496 8,-0.5105128101,0.9109530843|H,-2.1664662711,2.0600113785,0.5560888715 |H,-2.0944408924,1.1140402975,-0.9747199769|H,-0.201701729,3.056047168 7,0.0551747003|H,-0.1043974195,2.1237705249,-1.4826339579|H,0.96988344 13,0.2263995938,-1.9621662588|H,-1.3762482677,-0.9632419608,-1.3627511 345||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=6.203e-010| RMSF=6.735e-006|ZeroPoint=0.1849983|Thermal=0.1951877|Dipole=-1.175929 4,2.0575219,-0.5193084|DipoleDeriv=-0.0809893,-0.1338821,0.0044431,0.0 294411,0.1584552,-0.0718756,0.0216696,-0.5002722,-0.2767716,-0.0329301 ,-0.1948743,-0.1635278,-0.0238386,-0.6008054,-0.1450298,-0.1163281,0.2 414125,0.0666326,-0.4110251,0.4504522,0.3232806,0.1562337,-0.0852168,0 .0067975,0.0315866,0.1026072,-0.0708101,0.1538668,-0.1820171,-0.086408 5,-0.160283,-0.0225788,-0.039171,0.2635983,-0.3349865,-0.3307051,-0.09 93761,0.0048308,-0.0265549,0.0206824,-0.0236659,0.0172127,0.0195,0.013 836,-0.002714,-0.038225,-0.0199166,0.0200666,-0.0239356,-0.0745335,0.0 600806,-0.0024463,0.0168995,-0.0129954,1.8975389,-0.1125784,-0.5086891 ,0.275635,1.1237899,-0.144089,-0.116244,-0.5372804,0.3236636,1.5972248 ,0.4212054,-0.2256731,0.300139,1.4839775,-0.0458162,-0.0880163,-0.6981 582,0.2637881,-1.3215119,-0.2957394,0.1933408,-0.3225621,-0.7751883,0. 2173812,0.1400976,0.3225278,-0.3325173,-1.3627626,0.07317,0.2713598,-0 .0137651,-0.4555684,0.0585481,-0.0168304,0.1171629,-0.3147458,-0.75188 91,-0.3802363,0.0659667,-0.3810467,-1.0287602,0.1273703,0.1800934,0.41 1941,-0.3524468,-0.3931746,0.535347,0.3755881,0.0227348,0.0515515,0.19 54974,0.0705167,0.3355806,-0.1105749,-0.1158548,-0.3501151,-0.3015713, -0.002,-0.4810851,-0.1054585,-0.3229331,0.398295,0.1448945,0.1388275,0 .1070453,-0.0327465,0.0397625,0.0848476,0.0127663,-0.0495662,-0.012661 9,0.0708506,0.154038,-0.0076809,0.0913176,-0.0234595,0.1305965,0.03313 05,0.0667622,0.0634841,0.1577195,0.068625,-0.019044,-0.0377897,-0.0213 609,0.1478262,-0.043903,-0.0491404,-0.0034244,0.2258672,0.1709066,0.02 30478,-0.0401453,0.0902256,0.0596149,0.0002846,-0.0235485,0.0261429,0. 0639972,0.0645575,-0.0325916,-0.0093127,0.003579,0.0426265,0.0144334,- 0.0412441,0.0295932,0.0443277,0.0476592,-0.0070745,0.0214396,-0.008478 6,0.0225623,-0.007576,0.0097828,0.0025734,0.0380137,0.0342007,0.039059 1,-0.0111406,-0.005684,0.0820361,0.0119652,0.0038381,0.0302635,0.03526 45,0.0206675,0.0049335,0.0006126,0.0000274,0.0399303,-0.023803,-0.0003 243,-0.0091329,0.0476857,0.0732312,0.0311996,-0.039178,0.0426237,0.080 208,-0.1155967,-0.0401996,-0.0389203,0.1969601,0.186333,0.0454236,0.11 53102,0.005299,0.0394039,-0.0130698,0.0593742,0.0225763,0.1246495|Pola r=114.8848502,8.9447038,103.082758,-8.5100667,-1.7284511,84.8440191|Hy perPolar=-56.1453959,-59.2093882,271.5091683,-543.7040823,-30.4428866, 97.4309925,-307.6913449,65.0084844,-140.6026864,-39.928416|PG=C01 [X(C 10H10O3)]|NImag=1||0.64683065,0.01072200,0.38226236,-0.04214565,-0.360 17159,0.50857982,-0.07966671,-0.02895344,-0.04605880,0.73299120,-0.020 33657,-0.18387753,0.12062632,0.11953195,0.34927835,0.03448625,0.222595 14,-0.30434132,0.08591740,-0.24850936,0.60346427,-0.01178761,-0.000520 95,0.13726956,-0.31353108,-0.08267703,-0.00777036,0.69524011,-0.030707 53,-0.01336553,0.05596914,-0.14642175,-0.13571843,0.02381453,0.1474428 3,0.38720173,0.03981439,0.03784734,-0.00218837,0.10427358,0.06432630,- 0.10756458,0.09114641,-0.25783023,0.60327785,-0.00850117,-0.00252935,- 0.01030143,-0.08641822,-0.02634542,-0.01300422,-0.29323344,0.02641688, -0.21948002,0.70916514,-0.00511397,-0.01483941,-0.02858902,-0.04147285 ,-0.01273931,0.01187445,0.05782368,-0.06128729,0.04401640,0.10223993,0 .45893618,-0.00199538,-0.02502967,-0.08613309,-0.08055938,-0.06522864, 0.07181568,-0.09374441,0.05682992,-0.21335394,0.22214842,-0.24153739,0 .36956790,-0.05095342,-0.00430594,-0.00439640,-0.00389406,-0.00099184, 0.00299577,-0.00167124,0.02496591,-0.02212238,-0.06950674,0.01400214,- 0.01999510,0.55580429,0.00627520,0.01282109,0.00210845,0.00288291,0.00 191518,-0.00307365,0.00763977,-0.01035378,0.01773417,0.01437132,-0.214 95748,0.11822417,0.00738377,0.55953603,-0.00752132,-0.00398786,0.01258 045,0.00521416,0.00403404,-0.00799627,-0.03011901,0.02475106,-0.029432 30,-0.00926268,0.10941794,-0.12352904,0.01610472,-0.04264699,0.5523596 3,-0.21357233,0.08100047,-0.06815179,-0.00034635,0.01297568,-0.0177987 8,-0.00226040,-0.00146052,-0.00123287,-0.00028076,-0.01863298,0.010270 84,-0.19888423,-0.06594038,0.03234889,0.58215248,0.08617652,-0.1076053 7,0.05677349,0.02430930,-0.00834474,0.01585026,-0.00726164,-0.00388560 ,-0.00241212,-0.02642757,-0.02404933,0.02444923,-0.06747942,-0.1010710 6,0.01678740,-0.01002092,0.53509077,-0.06790105,0.04389870,-0.08679241 ,-0.02167951,0.03227102,-0.03277512,-0.00727762,-0.00196690,-0.0038329 6,0.01892839,0.01964523,-0.00122173,0.03323212,0.01683869,-0.07918341, 0.01652452,-0.03458728,0.55043609,0.00017275,0.00882122,0.00022613,-0. 00300817,-0.00377343,0.00449353,0.00572670,0.00046302,0.00126849,-0.00 235521,-0.00287704,-0.00747827,-0.00044643,0.00062708,0.00039652,-0.00 091157,-0.00103322,-0.00033180,1.41754915,0.00224943,-0.01401731,-0.01 215074,-0.00283880,-0.00354670,0.00111463,0.00249898,0.00041640,0.0014 8689,-0.00036516,0.00069252,0.00261386,0.00019846,-0.00022709,-0.00046 172,0.00011857,0.00029478,0.00072264,0.00760879,0.41744059,0.00284684, -0.00362869,-0.00408017,-0.00404911,-0.00360665,0.00657901,0.01004635, 0.00182857,0.00171144,0.00002646,-0.00580440,-0.01364452,-0.00061210,0 .00108006,0.00103409,-0.00020171,-0.00072844,-0.00041716,0.03345363,-0 .14908018,0.26343324,-0.00110209,-0.00261669,-0.00278081,-0.00005436,0 .00061375,-0.00136256,-0.00384150,0.00022049,0.00091550,-0.00038961,0. 00499168,0.00754222,-0.00038024,-0.00032188,-0.00037189,0.00008752,0.0 0039553,0.00048785,-0.10416332,-0.10942515,0.06258046,0.73809541,-0.00 015730,0.00060616,0.00510414,0.00036617,0.00089748,-0.00005070,-0.0004 7044,-0.00010703,-0.00141137,0.00813217,-0.01283070,-0.01001328,-0.000 77423,0.00006624,0.00099864,-0.00001166,-0.00058809,-0.00029291,-0.054 35201,0.00102052,-0.00466270,0.35738541,0.94688659,-0.00042059,-0.0059 3209,-0.01480900,-0.00659010,-0.00739085,0.00700879,0.00993828,0.00235 615,0.00397279,-0.00188226,-0.00511833,-0.00470074,0.00088772,-0.00029 006,-0.00071871,-0.00016203,0.00143610,0.00086123,0.02529982,-0.009497 78,0.00101888,-0.17335392,-0.43130143,0.41341741,0.00072825,0.00224254 ,0.00394055,0.00104350,0.00026554,0.00009979,0.00112884,0.00043574,-0. 00033633,0.00047811,-0.00170569,-0.00495316,-0.00022751,0.00056514,0.0 0056161,0.00002421,-0.00045335,-0.00045568,-0.05488395,-0.02240982,0.0 1332863,-0.26698970,0.06668227,-0.04774320,0.55529839,0.00027247,0.001 84310,0.00368634,0.00113646,0.00072441,-0.00121797,-0.00068147,-0.0001 3244,-0.00096354,0.00040294,-0.00002865,-0.00088909,-0.00004966,0.0001 0700,0.00020835,0.00008675,-0.00040480,-0.00030982,-0.03840740,-0.2375 9766,0.10749513,0.08244129,-0.07660607,0.01816657,0.01832950,0.4155608 4,-0.00069676,0.00047688,0.00060438,0.00094179,0.00007072,-0.00172139, -0.00166945,-0.00128524,-0.00094825,-0.00004282,0.00178472,0.00272558, 0.00001209,-0.00003445,-0.00010940,-0.00005366,0.00022476,0.00015113,0 .02503251,0.10994708,-0.11359317,-0.05991486,0.01662657,-0.06243733,0. 01140278,-0.21834624,0.17303638,-0.00085086,-0.00187020,0.00158470,0.0 0162133,0.00306833,-0.00177575,-0.00326085,-0.00018164,-0.00071660,0.0 0086845,0.00097052,0.00338417,0.00017572,-0.00027484,-0.00012014,0.000 42034,0.00055573,0.00008694,-1.00770607,-0.00484139,-0.02425295,0.0211 6110,-0.00661807,0.00580344,-0.09510071,-0.05618342,0.02861819,1.15127 125,0.00050999,-0.00016327,0.00114787,0.00095420,0.00079466,-0.0008460 2,-0.00066255,-0.00009264,-0.00034288,0.00016258,0.00026050,0.00022590 ,0.00004832,-0.00005327,0.00001475,0.00017060,0.00005732,-0.00011995,- 0.02593853,-0.04952364,-0.00429516,0.01080965,-0.00634729,0.00663897,- 0.05965775,-0.01022356,0.01048389,0.05334846,0.06103222,-0.00007634,0. 00043419,0.00126088,0.00109792,0.00033568,-0.00145928,-0.00143438,-0.0 0038576,-0.00031424,0.00002710,0.00065639,0.00195082,0.00009259,-0.000 17152,-0.00011738,0.00004441,0.00003629,0.00001696,-0.01160734,-0.0031 0366,-0.05286193,-0.00609509,0.00538216,0.00041369,0.03200276,0.010832 58,0.00575744,-0.00029751,-0.01980012,0.03535216,0.00018088,-0.0000680 0,-0.00134210,-0.00064760,-0.00113673,0.00108888,0.00254066,-0.0001866 4,0.00005502,-0.00143275,0.00051671,-0.00083525,0.00043087,0.00007037, -0.00013997,-0.00003972,0.00014150,-0.00000845,0.00002760,0.02124884,- 0.01340295,-0.30442449,-0.38476684,0.20889671,-0.09396462,-0.06100738, 0.03082310,-0.00653447,-0.00503953,0.00296363,0.39725343,-0.00016424,- 0.00025474,-0.00217617,-0.00082797,-0.00133258,0.00095336,0.00182545,- 0.00065016,-0.00002086,-0.00167792,0.00008854,0.00040377,0.00034918,-0 .00010090,-0.00027894,-0.00003597,0.00017053,0.00006497,0.00369596,0.0 0960993,-0.00402080,-0.36373076,-0.59430700,0.29131149,-0.05735010,-0. 01179216,0.01115949,-0.00290275,-0.00113980,0.00039001,0.43959677,0.64 663621,0.00022076,0.00093036,0.00315309,0.00146665,0.00166714,-0.00168 679,-0.00302112,-0.00080168,-0.00093446,0.00119339,0.00039306,0.001592 02,-0.00030963,-0.00001759,0.00016442,0.00006772,-0.00031831,-0.000125 47,-0.00175200,-0.00227174,0.00558980,0.19612340,0.29037676,-0.2113684 1,0.02780380,0.01008267,0.00619260,0.00109443,-0.00001195,-0.00074872, -0.23365745,-0.33446301,0.20376917,-0.01020946,0.02262856,0.06298632,0 .03412958,0.03405522,-0.04519506,-0.06131405,-0.01315875,-0.01622735,- 0.00266585,0.03023851,0.07325005,0.00201555,-0.00494502,-0.00385578,0. 00122466,0.00044211,-0.00099490,-0.15573434,0.08496463,-0.03765078,-0. 00421908,-0.03279412,0.02997713,0.00517912,0.00984407,-0.01066663,-0.0 6011368,0.02279582,-0.01819860,0.00290478,0.00493410,-0.00477906,0.627 73366,0.00328072,0.04112734,0.10747464,0.05015016,0.05030620,-0.073635 32,-0.08179883,-0.01869392,-0.02308497,0.00665519,0.03293924,0.0759159 6,0.00332158,-0.00708995,-0.00501468,0.00802400,-0.02442779,-0.0103392 4,0.09093359,-0.11837915,0.04595214,-0.02952182,-0.06141739,0.05175986 ,0.00785783,-0.06217927,0.04431541,0.01045499,0.00566941,0.00439488,0. 00131653,-0.00180697,-0.00060277,0.03819771,0.43127073,0.00234246,0.01 677099,0.03378576,0.02160954,0.01803347,-0.04204519,-0.02871666,-0.009 69792,-0.01286763,0.00743821,0.01195356,0.02350917,0.00149715,-0.00236 243,-0.00177678,0.00347688,-0.00842842,-0.00209299,-0.06198914,0.04762 081,-0.10475750,0.02092190,0.03467651,-0.00815284,-0.00969763,0.046104 21,-0.01022630,-0.00770026,0.00633805,0.01248073,0.00040751,0.00419323 ,-0.00230119,-0.09015123,-0.34620180,0.42793793,-0.00534320,-0.0383975 8,-0.08552576,-0.04773023,-0.04896325,0.05445253,0.08650905,0.01891904 ,0.02912594,-0.01302129,-0.04510699,-0.09738734,-0.00595914,0.01499146 ,0.00775972,-0.00188804,0.00762085,0.00485112,-0.09862455,0.01062248,- 0.02460569,-0.06502883,0.03971607,-0.04335382,-0.05253902,0.04011391,- 0.02221873,0.00161522,0.00248334,0.00101153,0.00442707,-0.02138265,0.0 1470565,-0.30053496,-0.07378481,0.11272713,0.75325919,-0.00532678,-0.0 0724667,-0.00186145,0.00527826,0.00380347,-0.00773676,-0.01791847,-0.0 0533367,-0.01178962,-0.00448768,0.00358573,0.02779066,0.00829394,-0.01 508705,-0.00689550,0.00019502,-0.00129822,-0.00030699,0.01250221,0.006 17374,0.00111817,0.02892071,-0.19609511,0.07065422,0.04140197,-0.01498 124,0.02240756,0.00490559,-0.00089747,0.00124966,-0.00895162,-0.043166 37,0.03439743,-0.15759419,-0.14008455,0.04990289,0.09349056,0.45505602 ,-0.00086944,0.02492724,0.06637427,0.03838538,0.03522306,-0.04895279,- 0.07885717,-0.02224477,-0.03878932,0.00543987,0.03529303,0.07415347,0. 00505037,-0.01228084,-0.00426152,0.00116293,-0.00624678,-0.00366220,-0 .00532590,-0.00195448,0.01866499,-0.02859209,0.08786564,-0.11775733,-0 .02457251,0.02334789,0.00029577,-0.00654542,0.00112631,-0.00192099,0.0 0438268,0.03211031,-0.00322188,0.00877627,-0.02421040,-0.11145626,0.18 601820,-0.20403228,0.27862138,-0.25538645,-0.07610238,0.08186690,-0.00 339861,-0.00515658,0.00800565,-0.00060764,-0.00015784,-0.00036441,0.00 008091,0.00099366,0.00093099,-0.00129405,0.00157996,-0.00131130,-0.032 68708,-0.00107027,0.00233340,0.00201099,-0.00015869,0.00029028,0.00015 756,-0.00036248,0.00024149,-0.00032096,-0.00002177,-0.00000654,-0.0011 1031,-0.00056073,-0.00012679,0.00002716,0.00020002,-0.00011391,-0.0025 0716,-0.00310931,-0.00168632,0.00110230,-0.00015449,-0.00075320,0.2949 7092,-0.07710497,-0.06010898,0.03227532,-0.01294643,-0.00366287,0.0108 9059,-0.00276556,0.00302875,0.00281435,-0.00068392,0.00047964,0.001402 59,0.00083875,-0.00170357,0.00163779,0.01298699,0.00594666,-0.00054143 ,-0.00135394,-0.00035498,-0.00000391,-0.00002579,-0.00050539,0.0006518 1,0.00006119,0.00006149,-0.00018938,0.00025297,0.00070834,0.00006054,0 .00013031,0.00014644,-0.00010995,-0.00658165,-0.00942237,-0.00271351,0 .00213702,-0.00014254,-0.00243340,0.08430313,0.06706469,0.07670191,0.0 2950269,-0.06364184,0.02665019,0.01640306,-0.01570923,-0.00214661,0.00 408324,-0.00194468,-0.00056796,0.00026371,0.00068669,-0.00146423,0.000 31749,0.00024141,-0.00741436,-0.00081418,0.00577199,-0.00096733,0.0002 9820,-0.00007551,0.00015300,-0.00016305,0.00033949,-0.00011783,-0.0000 2589,-0.00004161,0.00033222,0.00022511,-0.00018042,0.00000452,-0.00003 072,0.00000990,-0.00373617,-0.00603279,-0.00096428,0.00133558,-0.00012 630,-0.00166027,-0.08878735,-0.04260791,0.07844464,0.00184457,0.002360 53,-0.00718331,-0.21961003,0.03922038,-0.12290116,-0.03419141,-0.00211 990,-0.01376896,-0.00203783,-0.00258579,-0.00009080,0.00003514,0.00014 301,0.00017423,-0.00022059,-0.00135812,0.00000731,0.00139147,-0.000017 57,-0.00000110,0.00058070,-0.00065042,0.00038158,-0.00064333,-0.000072 69,-0.00000729,-0.00087305,-0.00011834,-0.00032334,-0.00005699,0.00017 822,-0.00011788,0.00019494,0.00061470,0.00024724,-0.00035325,0.0005464 2,0.00041500,0.00047930,0.00016042,0.00033757,0.25397249,0.01107739,-0 .00058710,0.02050089,0.04314706,-0.04442894,0.02129944,-0.01695299,0.0 0372164,-0.00437828,-0.00194434,0.00349078,0.00556777,-0.00007054,-0.0 0062935,-0.00031179,0.00058050,0.00250530,0.00358433,-0.00014372,0.000 24921,-0.00024841,-0.00092194,0.00003148,0.00003025,0.00048382,0.00008 410,0.00034844,0.00004969,-0.00007617,0.00019719,0.00029019,0.00011958 ,-0.00007062,-0.00218711,-0.00345005,-0.00116209,0.00287605,-0.0005635 8,-0.00208219,0.00003804,-0.00126520,-0.00064216,-0.03624746,0.0413773 2,-0.02261669,0.01534270,-0.02033400,-0.12160555,0.02559594,-0.1282031 9,-0.00145357,-0.00158552,0.00618430,0.00062435,0.00361091,0.00284255, 0.00010413,-0.00034006,-0.00020422,0.00139437,0.00235622,-0.00090906,0 .00015587,-0.00020120,0.00001649,-0.00008665,-0.00073374,0.00057879,-0 .00000258,0.00009571,-0.00005613,-0.00022331,0.00015154,0.00006836,0.0 0016584,0.00033304,-0.00023790,-0.00141609,-0.00236528,-0.00099314,0.0 0193695,0.00019655,-0.00132417,0.00006892,-0.00044056,-0.00088229,0.14 294019,-0.04208578,0.14319652,-0.00266481,-0.00271349,-0.00173330,-0.0 0858865,-0.02192084,0.02265374,-0.03606230,-0.01090979,0.01465766,-0.0 0233002,0.01319930,-0.02394169,-0.00106391,-0.00095913,-0.00277861,-0. 00022465,0.00012487,0.00014773,-0.00021050,-0.00027149,0.00015456,0.00 055339,0.00029597,-0.00008253,-0.00009590,-0.00001746,-0.00027128,0.00 011670,0.00007032,-0.00004014,-0.00028581,-0.00013118,0.00019636,0.000 81555,0.00128769,0.00033743,-0.00146608,0.00015049,0.00101790,0.000069 95,0.00002882,0.00072873,-0.00037492,-0.00001140,0.00057440,0.05226497 ,-0.00239576,0.00335729,0.00476746,-0.00722259,-0.00796063,0.01491470, -0.01585190,-0.14688548,0.12985738,0.00431321,0.00255448,0.01318860,-0 .00195988,0.00163779,0.00271159,0.00031467,-0.00037555,-0.00045718,0.0 0017643,0.00098376,-0.00046791,0.00042232,0.00091025,-0.00054288,-0.00 042041,-0.00048703,0.00051630,-0.00013093,-0.00019327,0.00009886,-0.00 024538,-0.00038320,0.00061191,-0.00139237,-0.00265086,-0.00087854,0.00 281341,-0.00072192,-0.00226292,0.00001038,-0.00031670,0.00016619,0.000 07297,-0.00092573,-0.00072318,0.02100167,0.15121449,-0.00054498,0.0029 6838,0.00360002,0.01007632,0.01263163,-0.00773528,0.01134363,0.1295493 4,-0.20929375,-0.00884532,0.01901151,-0.01930524,-0.00230512,0.0002698 5,0.00080259,0.00017027,-0.00033505,-0.00019723,0.00097337,-0.00039554 ,0.00041751,-0.00023949,-0.00059021,0.00019290,0.00002861,0.00016830,- 0.00003241,-0.00050108,0.00004488,-0.00009867,0.00020319,0.00044702,-0 .00021173,-0.00188224,-0.00177672,-0.00040403,0.00240724,-0.00052258,- 0.00205750,0.00002962,-0.00016668,-0.00009937,0.00039643,-0.00079165,- 0.00008601,-0.01108392,-0.16088972,0.23506847,-0.00003806,-0.00092826, -0.00121015,-0.00136431,-0.00216742,-0.00196431,-0.02745987,-0.0132642 4,-0.00589741,-0.22188662,-0.12731445,0.02151464,0.00185922,-0.0053766 1,0.00198096,-0.00038465,0.00070042,-0.00053177,-0.00058064,0.00021686 ,-0.00034456,-0.00023877,0.00053272,-0.00020764,0.00004948,-0.00005746 ,0.00013822,0.00028788,-0.00002386,0.00004434,-0.00014830,-0.00049908, 0.00011544,0.00137992,0.00169477,0.00082660,-0.00648477,0.00072118,0.0 0547660,-0.00002000,0.00031129,0.00021311,-0.00031723,0.00002756,0.000 21240,-0.00043143,0.00060452,0.00001064,0.25534996,0.00073023,0.000253 77,-0.00005939,-0.00065728,0.00327438,0.00136595,-0.00472403,0.0025782 7,-0.00137416,-0.12635148,-0.11963530,0.01860488,-0.01984871,-0.021756 53,0.01214467,0.00184950,-0.00187005,0.00189453,0.00021113,0.00009785, 0.00019883,0.00124583,0.00189260,-0.00121166,-0.00021682,-0.00019267,0 .00000306,0.00003150,-0.00008414,0.00002926,-0.00120532,-0.00024784,0. 00068016,-0.00085319,-0.00079283,-0.00083303,0.00473395,-0.00072227,-0 .00248785,-0.00017416,-0.00025426,-0.00009514,0.00001903,-0.00021350,- 0.00012166,0.00062499,-0.00050889,-0.00070658,0.14512860,0.13890333,0. 00025033,0.00115458,0.00103183,-0.00235897,0.00439024,-0.00143276,-0.0 2304829,-0.00983383,0.00210910,0.02660057,0.02153090,-0.03760963,0.010 90519,0.01404682,-0.00107466,0.00042936,0.00161994,-0.00050157,0.00040 043,-0.00028123,0.00047413,0.00009490,0.00036878,-0.00007300,0.0000972 0,0.00014026,-0.00015763,-0.00010248,0.00000599,-0.00002019,-0.0001318 0,0.00009861,-0.00018635,-0.00176983,-0.00213707,-0.00128829,0.0085943 1,-0.00127423,-0.00568363,-0.00009839,-0.00037695,-0.00024370,-0.00046 670,-0.00049424,0.00018460,0.00002495,-0.00106312,-0.00072811,-0.02066 094,-0.02875015,0.04622241,-0.00105853,-0.00144396,0.00040986,-0.00003 499,-0.00021201,0.00003192,0.00047218,-0.00004272,0.00021056,-0.002256 98,0.01429636,-0.00052872,-0.10953770,0.08284931,0.06840573,-0.0299345 6,0.00894489,0.01984347,-0.00018498,-0.00001491,-0.00007198,-0.0000096 8,0.00026053,-0.00022267,0.00007613,0.00000458,0.00003087,0.00012371,0 .00000536,0.00001696,-0.00006868,-0.00011502,0.00008413,0.00030481,0.0 0026022,0.00004381,-0.00006056,-0.00018866,0.00015923,-0.00021315,0.00 049523,0.00011727,-0.00001850,0.00004824,0.00003034,0.00004864,-0.0000 2584,-0.00002524,0.00002308,-0.00002625,0.00007532,0.13794426,-0.00076 124,-0.00075663,0.00163582,0.00112559,0.00085848,-0.00144861,-0.002520 03,-0.00130919,-0.00079998,0.01917356,-0.03169063,-0.00054659,0.085564 62,-0.13288555,-0.08126680,-0.00463280,0.00723133,0.00318379,0.0000507 0,-0.00017871,0.00028870,-0.00009850,0.00024614,-0.00030480,0.00019607 ,0.00008009,-0.00002272,-0.00000252,0.00002146,-0.00003514,-0.00005469 ,-0.00008397,0.00006872,-0.00107778,-0.00097492,-0.00042591,0.00182064 ,-0.00175120,-0.00095413,-0.00021395,0.00028574,0.00000389,-0.00000632 ,-0.00003822,0.00000198,-0.00019262,0.00054544,0.00030940,-0.00014909, -0.00044667,0.00017016,-0.09950673,0.16590164,0.00012723,0.00028373,-0 .00100676,-0.00043439,-0.00028640,0.00075123,0.00073549,0.00119362,-0. 00017731,-0.00536612,0.00781595,0.00658363,0.06833621,-0.07837043,-0.1 0336662,0.01267264,-0.00293836,-0.00252358,0.00003527,0.00014077,-0.00 025021,0.00017762,-0.00051210,0.00027737,-0.00016816,-0.00009821,0.000 06959,-0.00004756,-0.00001189,0.00003020,0.00008172,0.00013292,-0.0000 6214,0.00074321,0.00055310,0.00025539,-0.00130516,0.00125198,0.0008236 8,0.00013101,-0.00005160,0.00001988,0.00000805,0.00006291,0.00002165,0 .00008832,-0.00045576,-0.00021699,0.00000522,0.00014947,-0.00006099,-0 .08484239,0.09196954,0.12028636,-0.00142840,-0.00092468,0.00063276,0.0 0004835,-0.00008232,0.00012651,0.00088605,0.00000553,-0.00050235,-0.00 165951,0.00582992,-0.01115885,-0.09735166,-0.02566494,-0.09868131,-0.0 2519432,-0.01437439,-0.01946052,-0.00005582,0.00001287,0.00005338,0.00 000921,0.00026270,0.00000970,0.00008157,-0.00008374,0.00002039,0.00008 713,-0.00002261,0.00001089,-0.00006196,-0.00013216,0.00004609,-0.00027 654,-0.00026801,-0.00013706,-0.00006161,0.00057632,-0.00055661,-0.0002 7101,0.00008917,-0.00017302,-0.00001893,0.00003963,0.00002499,-0.00010 312,0.00009034,-0.00003344,0.00017772,-0.00011190,0.00028106,0.0069583 1,0.00339433,0.00843959,0.12095043,-0.00064438,-0.00080967,-0.00030987 ,-0.00056757,-0.00031239,0.00054996,0.00088581,-0.00234978,0.00210560, 0.01213556,-0.00090418,0.02371441,-0.02583778,-0.04799703,-0.04257916, -0.01348050,-0.00210161,-0.00850263,-0.00006551,-0.00005070,-0.0000939 9,0.00013094,-0.00022371,-0.00009372,-0.00005241,0.00005124,0.00001846 ,-0.00000011,0.00002770,0.00000722,-0.00001445,0.00006202,-0.00001810, 0.00051549,0.00054914,0.00005472,0.00031965,-0.00063867,0.00120285,-0. 00011371,0.00004693,-0.00010549,-0.00002352,0.00007621,0.00005002,0.00 057484,-0.00021031,0.00017853,0.00003703,-0.00019186,0.00033078,-0.004 18391,-0.00511572,-0.02110526,0.03152933,0.06226394,0.00065315,0.00040 871,0.00007020,0.00035934,0.00013143,-0.00027815,-0.00030043,0.0013558 6,-0.00106106,-0.01298410,0.00876879,-0.02306652,-0.10044443,-0.041534 96,-0.20884552,-0.00406190,-0.00194626,0.00394849,-0.00002293,0.000021 96,0.00002115,0.00000858,-0.00000086,-0.00013439,0.00006286,-0.0000019 0,0.00003959,0.00002175,-0.00000941,-0.00000633,-0.00000151,-0.0000425 4,0.00003785,-0.00016732,-0.00026035,-0.00008346,0.00040472,-0.0002804 5,0.00002259,0.00011118,-0.00009445,0.00007294,0.00000855,-0.00004172, -0.00002165,-0.00031208,0.00018197,-0.00002759,0.00007060,0.00038163,- 0.00039348,-0.00440801,-0.01296991,-0.02190993,0.12004664,0.04501852,0 .25083328,-0.00608002,0.02482925,0.00081102,-0.00198175,-0.00051877,0. 00144793,0.00155970,0.00064441,0.00072734,-0.00241231,-0.00038991,-0.0 0093674,-0.00880310,-0.02778653,-0.00528097,-0.03593486,0.00237899,0.0 0083687,0.00049841,-0.00034318,0.00036576,-0.00029693,0.00001320,-0.00 018747,0.00021933,0.00013848,-0.00009252,-0.00023606,-0.00000006,-0.00 003175,0.00007074,0.00005259,-0.00000856,-0.00014270,0.00279798,0.0005 2685,-0.00096947,-0.00014919,0.00089492,-0.00044506,0.00013425,-0.0000 5258,0.00024596,-0.00053591,-0.00033066,-0.00003445,0.00000258,0.00000 454,0.00019035,-0.00056019,-0.00002153,-0.00107158,-0.00147226,0.00042 989,-0.00159323,-0.00057178,0.00038650,0.05263575,0.01626136,-0.026847 21,0.00035753,0.00104599,0.00088752,-0.00140118,-0.00110179,-0.0002463 0,-0.00032052,-0.00053757,0.00023898,0.00072085,-0.01459257,-0.0218757 2,-0.00428466,-0.00120179,-0.23649794,-0.08393556,0.00013888,-0.000069 93,-0.00000135,0.00003244,-0.00014507,0.00022042,-0.00004405,-0.000010 56,-0.00000542,-0.00007968,0.00000461,-0.00000533,0.00003800,0.0000795 8,-0.00006531,-0.00015146,-0.00121575,-0.00027443,0.00081551,0.0001052 0,-0.00064314,0.00023984,-0.00004761,-0.00005444,-0.00006766,0.0002995 5,0.00014798,0.00002387,-0.00004200,-0.00002087,0.00010277,-0.00019259 ,-0.00009513,-0.00039602,0.00035636,0.00019631,-0.00072415,-0.00037062 ,0.00039943,-0.00024779,0.28836631,-0.00169569,0.00646745,0.00556441,- 0.00088604,0.00017729,0.00008016,0.00038195,0.00011546,0.00026033,0.00 040561,-0.00001960,-0.00064500,0.00114478,0.00332200,0.00545173,-0.000 81160,-0.08344511,-0.07335374,0.00021006,-0.00027584,0.00008582,-0.000 12701,0.00003683,-0.00017186,0.00012460,0.00003464,0.00001691,-0.00006 788,0.00000614,0.00001653,0.00001160,-0.00000076,0.00002500,0.00012356 ,0.00120264,0.00036964,-0.00054443,-0.00016068,0.00044974,-0.00001790, 0.00003619,0.00000737,0.00015363,-0.00026659,-0.00016825,-0.00003922,0 .00004853,0.00004133,-0.00012589,0.00013966,0.00009454,0.00041232,0.00 046176,0.00065495,0.00055530,0.00028785,-0.00008911,-0.00096106,0.0982 2492,0.08312521,-0.00219007,0.00682648,-0.02425445,-0.00182473,0.00203 190,-0.00161954,-0.00076520,-0.00033376,-0.00025799,-0.00174412,-0.000 38113,0.00076210,-0.01046104,-0.00808624,0.02622379,-0.04086883,-0.002 48615,0.02090315,0.00002985,0.00010322,-0.00001891,-0.00004661,-0.0000 1853,0.00008270,-0.00001744,-0.00001747,0.00000102,-0.00002263,-0.0000 2916,0.00002149,0.00002349,0.00001695,-0.00002879,-0.00027859,-0.00002 985,-0.00057021,0.00045597,0.00000837,-0.00020169,-0.00043506,0.000178 43,-0.00046267,0.00006836,0.00047729,-0.00027808,0.00003381,-0.0000934 5,-0.00006022,0.00002927,-0.00024025,0.00025933,-0.00154721,-0.0006869 9,0.00021330,-0.00101627,-0.00095264,0.00074221,0.00453519,0.00051737, 0.00171370,0.05639703,0.00654703,-0.00311985,0.01844272,0.00156857,-0. 00028067,0.00101390,0.00031045,0.00021437,0.00002509,-0.00090783,-0.00 058636,-0.00021726,-0.00840069,-0.00012718,0.01527743,-0.00307691,-0.0 3924143,0.01968194,0.00018599,-0.00028157,-0.00011900,-0.00000764,-0.0 0003951,-0.00009275,-0.00002936,0.00012200,-0.00001025,-0.00013517,0.0 0004294,0.00000522,0.00000527,0.00006681,-0.00002249,0.00096259,-0.000 55372,0.00099986,-0.00058184,-0.00005569,0.00039720,-0.00001683,0.0000 8550,-0.00011148,-0.00001509,-0.00035687,0.00022771,-0.00000432,0.0000 0494,0.00000872,-0.00000546,-0.00014244,0.00012493,-0.00090043,-0.0005 3060,0.00020447,-0.00056333,0.00010896,0.00036036,0.00169014,-0.002951 51,-0.02631877,0.00227627,0.04920076,-0.01043943,0.00974458,-0.0203202 6,-0.00099600,0.00013509,-0.00042007,-0.00017438,-0.00018012,0.0000096 0,0.00025439,0.00002607,0.00015919,0.01195811,0.00648460,-0.01275834,0 .02114250,0.02163839,-0.27409684,-0.00011512,-0.00001993,-0.00009689,0 .00002508,0.00005544,0.00000075,-0.00000331,-0.00006507,0.00006781,0.0 0009232,-0.00001614,0.00001755,-0.00001828,-0.00004804,0.00001819,-0.0 0007089,-0.00039683,0.00016251,0.00021112,-0.00004372,-0.00021102,-0.0 0034345,0.00001858,-0.00005776,-0.00001508,0.00025540,-0.00005226,0.00 000781,-0.00000132,-0.00000313,0.00003706,-0.00000906,-0.00003798,0.00 026094,0.00033191,0.00002676,0.00010114,0.00013439,0.00063496,0.001843 42,-0.00936892,-0.02165013,-0.02374010,-0.02892655,0.32845041,0.001219 13,0.00016565,0.00039466,-0.00026066,-0.00010703,0.00015420,0.00017850 ,0.00008869,0.00005624,-0.00035119,-0.00045514,-0.00007272,-0.00005513 ,-0.00001529,0.00001382,-0.00038546,0.00063217,0.00080831,0.00340030,0 .01226029,-0.01713207,-0.00489926,-0.00065321,0.00018298,-0.00014842,0 .00468869,-0.00159336,-0.00148494,0.00032420,0.00092308,0.00057030,-0. 00084354,0.00041260,-0.04493269,-0.03050383,0.04020671,-0.00839871,-0. 01956193,0.02089461,-0.00009870,-0.00038615,-0.00051287,0.00000873,0.0 0001251,-0.00001946,-0.00003136,0.00001020,0.00001776,-0.00003626,0.00 008483,0.00006323,-0.00000118,0.00000375,-0.00002024,-0.00000850,0.000 00895,0.00001702,0.00001764,-0.00000695,-0.00002764,-0.00034043,0.0010 7092,-0.00001706,0.05590670,-0.00069504,-0.00573996,-0.01800701,-0.005 17493,-0.00609810,0.00700886,0.00973828,0.00205456,0.00208260,-0.00080 777,-0.00406711,-0.01009276,-0.00030159,0.00092582,0.00069139,0.000448 33,-0.00021828,-0.00094315,0.00505365,-0.01134423,0.01554549,0.0002481 3,0.00114962,0.00266261,-0.00036843,-0.00164807,0.00083006,-0.00052049 ,-0.00036668,-0.00007182,-0.00035633,-0.00057326,-0.00006534,-0.021541 40,-0.11989916,0.13959562,-0.01960880,-0.00732549,0.01971738,-0.000126 28,-0.00023221,-0.00057666,-0.00005660,0.00035969,0.00026888,-0.000151 86,0.00018314,0.00038196,-0.00025836,0.00011990,0.00035002,-0.00008829 ,0.00011539,-0.00009552,0.00003718,-0.00008316,0.00003459,-0.00004621, 0.00008767,-0.00001957,0.00087075,-0.00151232,0.00022973,0.03322390,0. 15501907,-0.00024989,-0.01148651,-0.02381578,-0.00501165,-0.00552473,0 .00639111,0.00844087,0.00203803,0.00208904,-0.00044749,-0.00306523,-0. 00779889,-0.00025700,0.00070149,0.00045074,0.00043190,0.00018886,-0.00 003251,-0.00275405,0.01161468,-0.00985614,-0.00141961,0.00260893,0.000 99931,0.00016751,0.00046011,0.00021335,0.00040258,-0.00026651,0.000357 12,-0.00011086,-0.00077225,0.00008887,0.04824994,0.15637181,-0.2071622 6,-0.00277823,0.00647400,0.00201792,-0.00047202,-0.00027380,-0.0002631 8,-0.00014038,0.00038147,0.00019715,-0.00014059,0.00027691,0.00014355, -0.00007995,0.00005976,0.00014467,-0.00001943,0.00010866,-0.00006344,0 .00002541,-0.00008054,0.00008896,-0.00026337,0.00012344,-0.00010011,0. 00048201,-0.00089642,0.00007953,-0.04478740,-0.15806014,0.23661141,-0. 00014236,0.00177777,0.00496041,0.00252602,0.00262560,-0.00256179,-0.00 425432,-0.00065773,-0.00134462,0.00189168,0.00093330,0.00387290,0.0001 6801,-0.00000861,0.00025904,0.00010803,-0.00045771,-0.00034987,-0.0019 3751,-0.00141937,-0.00080166,-0.00455764,0.00798323,-0.00749532,0.0006 2132,-0.00086052,0.00021178,-0.00045724,0.00037295,-0.00002605,-0.0007 9170,-0.00105644,0.00025837,-0.03295413,-0.00782868,-0.01196112,-0.238 90635,0.01734087,-0.13179806,-0.00010382,-0.00025915,-0.00017098,-0.00 010569,-0.00013198,-0.00019965,0.00006482,-0.00009411,-0.00014042,0.00 004394,0.00031022,0.00058305,0.00004724,0.00004618,-0.00004067,-0.0000 9764,0.00037057,-0.00019052,0.00002876,-0.00006473,0.00006726,-0.00001 459,0.00002787,-0.00000084,0.00013152,0.00048174,0.00073146,0.27869186 ,-0.00069395,-0.00293063,-0.00754377,-0.00441236,-0.00443570,0.0046741 1,0.00774093,0.00119590,0.00243313,-0.00093761,-0.00564996,-0.01609675 ,-0.00035443,-0.00109495,-0.00094707,-0.00025630,0.00068258,0.00051665 ,-0.00252505,-0.00140650,0.00325548,0.01881364,-0.00449011,0.01588758, 0.00418522,-0.00235073,0.00068099,0.00010476,0.00054134,-0.00053853,-0 .00032183,-0.00114431,-0.00036995,-0.00730393,0.01117458,-0.00326633,0 .00435464,-0.03261369,0.02062151,0.00013435,0.00016195,0.00012227,0.00 002373,0.00021940,0.00021743,-0.00009898,0.00026949,0.00022545,-0.0000 3303,0.00013137,-0.00002650,-0.00001987,0.00012037,-0.00002927,0.00108 505,-0.00182660,0.00011974,-0.00006035,0.00008720,-0.00005438,0.000048 60,-0.00006630,0.00002176,-0.00004160,-0.00090614,-0.00098169,-0.01943 176,0.04433191,-0.00026990,-0.00351778,-0.00914417,-0.00576301,-0.0055 0628,0.00623302,0.01043217,0.00192736,0.00308992,-0.00090310,-0.011929 76,-0.02458011,-0.00041555,-0.00000515,0.00028806,-0.00024773,0.000839 86,0.00053062,0.00039544,0.00410836,0.00059301,-0.01468020,0.00563140, -0.00875346,-0.00157159,0.00109585,0.00014628,0.00093176,-0.00068759,0 .00000193,0.00056032,0.00025593,0.00044137,0.01265605,0.00811885,0.008 07231,-0.14782333,0.01958866,-0.10046377,0.00007200,0.00021589,0.00017 013,-0.00005395,0.00034774,0.00018198,-0.00016637,0.00040258,0.0002308 9,0.00037680,-0.00000295,-0.00076909,-0.00001406,0.00024012,-0.0001624 1,0.00032923,-0.00076440,0.00014763,-0.00010781,0.00008520,-0.00006511 ,0.00008784,-0.00005447,0.00007785,0.00003761,-0.00146706,-0.00077998, 0.14613735,-0.01892173,0.12451344||0.00001885,-0.00000554,0.00000356,0 .00001296,0.00001223,-0.00000823,-0.00001233,-0.00000267,-0.00000376,- 0.00000822,-0.00000992,-0.00000037,0.00000834,0.00000816,0.00000056,-0 .00002155,0.00000700,0.00000323,-0.00000181,-0.00001149,0.00000237,0.0 0000275,0.00000565,0.00000256,0.00000999,-0.00000009,0.00000374,-0.000 00507,-0.00000134,0.00000204,0.00000299,-0.00000046,-0.00000463,0.0000 1740,0.00000342,-0.00000694,-0.00001885,-0.00000884,0.00000319,-0.0000 0182,-0.00000047,-0.00000194,-0.00000009,-0.00000087,0.00000026,0.0000 0051,0.00000040,-0.00000030,-0.00000325,0.00000361,0.00000064,0.000004 08,0.00000036,-0.00000091,0.00000584,0.00000222,-0.00000084,-0.0000042 9,-0.00000289,0.00000319,-0.00000491,0.00000096,0.00000182,0.00000210, 0.00000175,0.00000027,-0.00000363,-0.00000118,0.00000050|||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI 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 Tue Dec 03 19:58:42 2013.