Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2360. 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 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextE ndoOpt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ------------------- JHooton_NextEndoOpt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12454 1.39009 0.09701 C 1.27918 0.7239 -0.00006 C 1.27923 -0.7238 0.00011 C 0.13494 -1.35396 0.16444 H 0.1117 2.49112 0.0968 H 2.25497 1.23162 -0.0002 H 2.25507 -1.23144 0.00027 H 0.12219 -2.45499 0.16444 C -1.42504 1.06844 -1.04564 H -1.5327 1.71431 -1.96107 H -2.43093 1.06398 -0.54074 C -0.92659 -1.73418 -0.99174 H -0.44482 -2.2958 -1.83981 H -1.65152 -2.44787 -0.51022 C 0.1158 1.05476 1.84511 C 0.23716 -0.78306 1.879 H -0.42944 1.99742 1.78651 H -0.43415 -1.64249 1.88596 O 0.68178 0.26973 3.89657 C 0.31551 -0.90229 3.20496 C 0.30994 1.36824 3.09587 O 0.55125 2.47761 3.53278 O 0.55939 -1.96342 3.74752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 estimate D2E/DX2 ! ! R2 R(1,5) 1.1011 estimate D2E/DX2 ! ! R3 R(1,9) 1.952 estimate D2E/DX2 ! ! R4 R(1,15) 1.78 estimate D2E/DX2 ! ! R5 R(2,3) 1.4477 estimate D2E/DX2 ! ! R6 R(2,6) 1.1 estimate D2E/DX2 ! ! R7 R(3,4) 1.3166 estimate D2E/DX2 ! ! R8 R(3,7) 1.1 estimate D2E/DX2 ! ! R9 R(4,8) 1.1011 estimate D2E/DX2 ! ! R10 R(4,12) 1.615 estimate D2E/DX2 ! ! R11 R(4,16) 1.81 estimate D2E/DX2 ! ! R12 R(9,10) 1.1255 estimate D2E/DX2 ! ! R13 R(9,11) 1.1255 estimate D2E/DX2 ! ! R14 R(9,12) 2.8471 estimate D2E/DX2 ! ! R15 R(12,13) 1.1255 estimate D2E/DX2 ! ! R16 R(12,14) 1.1255 estimate D2E/DX2 ! ! R17 R(15,16) 1.8421 estimate D2E/DX2 ! ! R18 R(15,17) 1.0906 estimate D2E/DX2 ! ! R19 R(15,21) 1.304 estimate D2E/DX2 ! ! R20 R(16,18) 1.0906 estimate D2E/DX2 ! ! R21 R(16,20) 1.3336 estimate D2E/DX2 ! ! R22 R(19,20) 1.4093 estimate D2E/DX2 ! ! R23 R(19,21) 1.4093 estimate D2E/DX2 ! ! R24 R(20,23) 1.2165 estimate D2E/DX2 ! ! R25 R(21,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.5614 estimate D2E/DX2 ! ! A2 A(2,1,9) 124.1347 estimate D2E/DX2 ! ! A3 A(2,1,15) 88.9492 estimate D2E/DX2 ! ! A4 A(5,1,9) 98.9403 estimate D2E/DX2 ! ! A5 A(5,1,15) 100.8654 estimate D2E/DX2 ! ! A6 A(9,1,15) 122.6799 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.8983 estimate D2E/DX2 ! ! A8 A(1,2,6) 122.4315 estimate D2E/DX2 ! ! A9 A(3,2,6) 117.4866 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.5939 estimate D2E/DX2 ! ! A11 A(2,3,7) 117.4867 estimate D2E/DX2 ! ! A12 A(4,3,7) 123.3747 estimate D2E/DX2 ! ! A13 A(3,4,8) 119.2519 estimate D2E/DX2 ! ! A14 A(3,4,12) 126.4838 estimate D2E/DX2 ! ! A15 A(3,4,16) 85.307 estimate D2E/DX2 ! ! A16 A(8,4,12) 75.9348 estimate D2E/DX2 ! ! A17 A(8,4,16) 108.424 estimate D2E/DX2 ! ! A18 A(12,4,16) 142.1426 estimate D2E/DX2 ! ! A19 A(1,9,10) 117.2255 estimate D2E/DX2 ! ! A20 A(1,9,11) 116.5855 estimate D2E/DX2 ! ! A21 A(1,9,12) 90.6958 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3591 estimate D2E/DX2 ! ! A23 A(10,9,12) 126.6573 estimate D2E/DX2 ! ! A24 A(11,9,12) 98.2834 estimate D2E/DX2 ! ! A25 A(4,12,9) 84.0808 estimate D2E/DX2 ! ! A26 A(4,12,13) 112.0592 estimate D2E/DX2 ! ! A27 A(4,12,14) 105.4486 estimate D2E/DX2 ! ! A28 A(9,12,13) 123.4958 estimate D2E/DX2 ! ! A29 A(9,12,14) 121.3013 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.3592 estimate D2E/DX2 ! ! A31 A(1,15,16) 101.87 estimate D2E/DX2 ! ! A32 A(1,15,17) 77.6921 estimate D2E/DX2 ! ! A33 A(1,15,21) 153.6345 estimate D2E/DX2 ! ! A34 A(16,15,17) 153.6737 estimate D2E/DX2 ! ! A35 A(16,15,21) 102.2622 estimate D2E/DX2 ! ! A36 A(17,15,21) 85.3072 estimate D2E/DX2 ! ! A37 A(4,16,15) 107.0695 estimate D2E/DX2 ! ! A38 A(4,16,18) 73.9019 estimate D2E/DX2 ! ! A39 A(4,16,20) 156.4845 estimate D2E/DX2 ! ! A40 A(15,16,18) 138.226 estimate D2E/DX2 ! ! A41 A(15,16,20) 96.3936 estimate D2E/DX2 ! ! A42 A(18,16,20) 87.6707 estimate D2E/DX2 ! ! A43 A(20,19,21) 107.5085 estimate D2E/DX2 ! ! A44 A(16,20,19) 115.3942 estimate D2E/DX2 ! ! A45 A(16,20,23) 122.2229 estimate D2E/DX2 ! ! A46 A(19,20,23) 117.0295 estimate D2E/DX2 ! ! A47 A(15,21,19) 113.3824 estimate D2E/DX2 ! ! A48 A(15,21,22) 126.3894 estimate D2E/DX2 ! ! A49 A(19,21,22) 117.0295 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9304 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 5.1196 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -51.7345 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 133.3155 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 78.0574 estimate D2E/DX2 ! ! D6 D(15,1,2,6) -96.8926 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -94.1198 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 138.1696 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 38.545 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 42.6406 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -85.07 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 175.3054 estimate D2E/DX2 ! ! D13 D(15,1,9,10) 151.7654 estimate D2E/DX2 ! ! D14 D(15,1,9,11) 24.0548 estimate D2E/DX2 ! ! D15 D(15,1,9,12) -75.5698 estimate D2E/DX2 ! ! D16 D(2,1,15,16) -55.8635 estimate D2E/DX2 ! ! D17 D(2,1,15,17) 151.0674 estimate D2E/DX2 ! ! D18 D(2,1,15,21) 100.0249 estimate D2E/DX2 ! ! D19 D(5,1,15,16) -176.8148 estimate D2E/DX2 ! ! D20 D(5,1,15,17) 30.1161 estimate D2E/DX2 ! ! D21 D(5,1,15,21) -20.9264 estimate D2E/DX2 ! ! D22 D(9,1,15,16) 75.0577 estimate D2E/DX2 ! ! D23 D(9,1,15,17) -78.0115 estimate D2E/DX2 ! ! D24 D(9,1,15,21) -129.054 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -3.3595 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -175.1848 estimate D2E/DX2 ! ! D27 D(6,2,3,4) 171.8364 estimate D2E/DX2 ! ! D28 D(6,2,3,7) 0.011 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 179.8844 estimate D2E/DX2 ! ! D30 D(2,3,4,12) 85.9999 estimate D2E/DX2 ! ! D31 D(2,3,4,16) -71.605 estimate D2E/DX2 ! ! D32 D(7,3,4,8) -8.8034 estimate D2E/DX2 ! ! D33 D(7,3,4,12) -102.6879 estimate D2E/DX2 ! ! D34 D(7,3,4,16) 99.7072 estimate D2E/DX2 ! ! D35 D(3,4,12,9) -71.0259 estimate D2E/DX2 ! ! D36 D(3,4,12,13) 52.7981 estimate D2E/DX2 ! ! D37 D(3,4,12,14) 168.0935 estimate D2E/DX2 ! ! D38 D(8,4,12,9) 172.7898 estimate D2E/DX2 ! ! D39 D(8,4,12,13) -63.3862 estimate D2E/DX2 ! ! D40 D(8,4,12,14) 51.9092 estimate D2E/DX2 ! ! D41 D(16,4,12,9) 70.7507 estimate D2E/DX2 ! ! D42 D(16,4,12,13) -165.4253 estimate D2E/DX2 ! ! D43 D(16,4,12,14) -50.1299 estimate D2E/DX2 ! ! D44 D(3,4,16,15) 65.2736 estimate D2E/DX2 ! ! D45 D(3,4,16,18) -158.3932 estimate D2E/DX2 ! ! D46 D(3,4,16,20) -118.6809 estimate D2E/DX2 ! ! D47 D(8,4,16,15) -175.4229 estimate D2E/DX2 ! ! D48 D(8,4,16,18) -39.0897 estimate D2E/DX2 ! ! D49 D(8,4,16,20) 0.6226 estimate D2E/DX2 ! ! D50 D(12,4,16,15) -84.7827 estimate D2E/DX2 ! ! D51 D(12,4,16,18) 51.5505 estimate D2E/DX2 ! ! D52 D(12,4,16,20) 91.2627 estimate D2E/DX2 ! ! D53 D(1,9,12,4) 10.3504 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -102.2412 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 114.8504 estimate D2E/DX2 ! ! D56 D(10,9,12,4) 135.7561 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 23.1646 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -119.7439 estimate D2E/DX2 ! ! D59 D(11,9,12,4) -106.6536 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 140.7548 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -2.1536 estimate D2E/DX2 ! ! D62 D(1,15,16,4) -5.6419 estimate D2E/DX2 ! ! D63 D(1,15,16,18) -90.3829 estimate D2E/DX2 ! ! D64 D(1,15,16,20) 175.9447 estimate D2E/DX2 ! ! D65 D(17,15,16,4) 80.552 estimate D2E/DX2 ! ! D66 D(17,15,16,18) -4.1889 estimate D2E/DX2 ! ! D67 D(17,15,16,20) -97.8613 estimate D2E/DX2 ! ! D68 D(21,15,16,4) -174.9425 estimate D2E/DX2 ! ! D69 D(21,15,16,18) 100.3165 estimate D2E/DX2 ! ! D70 D(21,15,16,20) 6.6441 estimate D2E/DX2 ! ! D71 D(1,15,21,19) -148.6045 estimate D2E/DX2 ! ! D72 D(1,15,21,22) 10.413 estimate D2E/DX2 ! ! D73 D(16,15,21,19) 7.2463 estimate D2E/DX2 ! ! D74 D(16,15,21,22) 166.2638 estimate D2E/DX2 ! ! D75 D(17,15,21,19) 161.7285 estimate D2E/DX2 ! ! D76 D(17,15,21,22) -39.2539 estimate D2E/DX2 ! ! D77 D(4,16,20,19) 165.2896 estimate D2E/DX2 ! ! D78 D(4,16,20,23) 11.9288 estimate D2E/DX2 ! ! D79 D(15,16,20,19) -18.5141 estimate D2E/DX2 ! ! D80 D(15,16,20,23) -171.8749 estimate D2E/DX2 ! ! D81 D(18,16,20,19) -156.803 estimate D2E/DX2 ! ! D82 D(18,16,20,23) 49.8362 estimate D2E/DX2 ! ! D83 D(21,19,20,16) 25.2664 estimate D2E/DX2 ! ! D84 D(21,19,20,23) -179.9365 estimate D2E/DX2 ! ! D85 D(20,19,21,15) -18.7828 estimate D2E/DX2 ! ! D86 D(20,19,21,22) -179.9018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124536 1.390095 0.097008 2 6 0 1.279176 0.723897 -0.000057 3 6 0 1.279234 -0.723796 0.000107 4 6 0 0.134941 -1.353960 0.164436 5 1 0 0.111698 2.491120 0.096804 6 1 0 2.254968 1.231621 -0.000199 7 1 0 2.255065 -1.231444 0.000268 8 1 0 0.122192 -2.454986 0.164439 9 6 0 -1.425041 1.068445 -1.045639 10 1 0 -1.532701 1.714310 -1.961065 11 1 0 -2.430931 1.063979 -0.540741 12 6 0 -0.926587 -1.734179 -0.991741 13 1 0 -0.444817 -2.295798 -1.839811 14 1 0 -1.651521 -2.447873 -0.510221 15 6 0 0.115798 1.054759 1.845114 16 6 0 0.237162 -0.783058 1.878998 17 1 0 -0.429436 1.997416 1.786505 18 1 0 -0.434146 -1.642485 1.885962 19 8 0 0.681779 0.269728 3.896569 20 6 0 0.315512 -0.902295 3.204962 21 6 0 0.309944 1.368237 3.095866 22 8 0 0.551245 2.477615 3.532779 23 8 0 0.559394 -1.963422 3.747523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336576 0.000000 3 C 2.410654 1.447693 0.000000 4 C 2.744903 2.377777 1.316631 0.000000 5 H 1.101100 2.120251 3.421721 3.845745 0.000000 6 H 2.138529 1.099979 2.185340 3.347663 2.487841 7 H 3.379494 2.185342 1.099978 2.129997 4.296606 8 H 3.845673 3.386882 2.088725 1.101100 4.946580 9 C 1.951996 2.919716 3.408638 3.125039 2.385528 10 H 2.662182 3.568350 4.206844 4.088162 2.746326 11 H 2.653956 3.764689 4.153791 3.595470 2.984653 12 C 3.471501 3.448328 2.621122 1.614978 4.485099 13 H 4.202528 3.933880 2.971337 2.289146 5.193724 14 H 4.272365 4.348491 3.438343 2.200739 5.279306 15 C 1.780000 2.206258 2.814408 2.937170 2.262684 16 C 2.812609 2.624415 2.149339 1.810000 3.729906 17 H 1.878863 2.780829 3.676379 3.765813 1.841646 18 H 3.564972 3.477399 2.708525 1.835962 4.537149 19 O 4.000301 3.968230 4.065275 4.106606 4.438220 20 C 3.866640 3.720927 3.351376 3.079189 4.606241 21 C 3.004664 3.307465 3.860032 4.004281 3.208511 22 O 3.628954 4.010778 4.822735 5.118594 3.464002 23 O 4.976087 4.667347 4.012228 3.659251 5.776775 6 7 8 9 10 6 H 0.000000 7 H 2.463065 0.000000 8 H 4.262266 2.464377 0.000000 9 C 3.829104 4.463921 4.033954 0.000000 10 H 4.292368 5.183770 4.963816 1.125495 0.000000 11 H 4.719951 5.245971 4.404410 1.125503 1.801962 12 C 4.461100 3.370420 1.719376 2.847114 3.633048 13 H 4.807879 3.436292 2.088986 3.593004 4.156821 14 H 5.390682 4.123313 1.897703 3.564050 4.409403 15 C 2.830637 3.634094 3.891403 3.275793 4.199947 16 C 3.414946 2.793315 2.397556 3.839854 4.910738 17 H 3.314329 4.563192 4.770668 3.142492 3.916839 18 H 4.364564 3.310083 1.983257 4.114037 5.222501 19 O 4.311028 4.462052 4.654675 5.431580 6.426712 20 C 4.311397 3.760355 3.419504 4.998095 6.078680 21 C 3.658880 4.486041 4.821364 4.500235 5.393298 22 O 4.115472 5.398032 5.988351 5.182025 5.925183 23 O 5.208521 4.177680 3.642975 6.008710 7.105671 11 12 13 14 15 11 H 0.000000 12 C 3.208759 0.000000 13 H 4.113433 1.125496 0.000000 14 H 3.597431 1.125500 1.801963 0.000000 15 C 3.489730 4.112479 5.011905 4.575964 0.000000 16 C 4.047888 3.240383 4.072226 3.470893 1.842131 17 H 3.208327 4.678740 5.619795 5.150634 1.090558 18 H 4.147407 2.920972 3.782634 2.805770 2.753041 19 O 5.478094 5.522505 6.384137 5.678859 2.268277 20 C 5.043756 4.455015 5.288638 4.478908 2.391471 21 C 4.563977 5.278496 6.193200 5.604811 1.303972 22 O 5.242643 6.355665 7.255504 6.742289 2.249966 23 O 6.041226 4.972053 5.686582 4.821952 3.595185 16 17 18 19 20 16 C 0.000000 17 H 2.860759 0.000000 18 H 1.090558 3.641263 0.000000 19 O 2.318757 2.944839 2.990717 0.000000 20 C 1.333618 3.312897 1.688085 1.409293 0.000000 21 C 2.472678 1.630023 3.328962 1.409293 2.273157 22 O 3.669554 2.059563 4.545132 2.241461 3.403942 23 O 2.233490 4.528975 2.134369 2.241462 1.216488 21 22 23 21 C 0.000000 22 O 1.216486 0.000000 23 O 3.403943 4.446233 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 -1.076014 -1.567786 0.225241 2 6 0 -1.060749 -0.862092 1.360229 3 6 0 -1.341704 0.557775 1.330976 4 6 0 -1.542062 1.136603 0.165501 5 1 0 -0.865047 -2.648443 0.235011 6 1 0 -0.761386 -1.300642 2.323561 7 1 0 -1.239215 1.115116 2.273748 8 1 0 -1.758490 2.215665 0.130783 9 6 0 -2.553446 -1.558657 -1.050455 10 1 0 -3.328192 -2.368457 -0.946867 11 1 0 -2.277161 -1.521883 -2.140900 12 6 0 -2.943360 1.230389 -0.631821 13 1 0 -3.766625 1.653229 0.008635 14 1 0 -2.769375 1.975517 -1.457208 15 6 0 0.533702 -0.915170 -0.163740 16 6 0 0.234307 0.900957 -0.089613 17 1 0 0.548285 -1.883765 -0.664667 18 1 0 -0.064119 1.704252 -0.764132 19 8 0 2.465369 0.269760 -0.065341 20 6 0 1.499036 1.268631 -0.298932 21 6 0 1.834163 -0.978782 -0.235136 22 8 0 2.518322 -1.971069 -0.070421 23 8 0 1.863569 2.424834 -0.198171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1652163 0.7083839 0.5168613 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 452.2085525286 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) = 0.714425128221 A.U. after 20 cycles NFock= 19 Conv=0.77D-08 -V/T= 1.0154 ********************************************************************** 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 -- -1.56436 -1.46467 -1.43096 -1.35452 -1.24531 Alpha occ. eigenvalues -- -1.16747 -1.07490 -1.02604 -0.95218 -0.85788 Alpha occ. eigenvalues -- -0.84052 -0.71948 -0.69348 -0.67749 -0.64672 Alpha occ. eigenvalues -- -0.63637 -0.60851 -0.57981 -0.56115 -0.55480 Alpha occ. eigenvalues -- -0.54555 -0.53561 -0.51683 -0.50628 -0.48493 Alpha occ. eigenvalues -- -0.46675 -0.45025 -0.44140 -0.43159 -0.41676 Alpha occ. eigenvalues -- -0.38455 -0.36518 -0.31076 -0.30515 Alpha virt. eigenvalues -- -0.08354 -0.05600 -0.03016 0.00506 0.03685 Alpha virt. eigenvalues -- 0.04647 0.05359 0.07672 0.08874 0.09500 Alpha virt. eigenvalues -- 0.11085 0.11838 0.11975 0.12749 0.13091 Alpha virt. eigenvalues -- 0.13206 0.13372 0.13591 0.14961 0.15325 Alpha virt. eigenvalues -- 0.15574 0.16177 0.16745 0.18186 0.18973 Alpha virt. eigenvalues -- 0.20746 0.23925 0.24583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.914950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171697 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.933364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897533 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847525 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885506 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909882 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150629 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.873197 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.914882 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.409276 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.272403 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.806475 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853273 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.234905 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.638316 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.633101 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.320976 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.309328 Mulliken charges: 1 1 C 0.085050 2 C -0.171697 3 C -0.155469 4 C 0.066636 5 H 0.102467 6 H 0.154558 7 H 0.152475 8 H 0.089723 9 C -0.111594 10 H 0.114494 11 H 0.090118 12 C -0.150629 13 H 0.126803 14 H 0.085118 15 C -0.409276 16 C -0.272403 17 H 0.193525 18 H 0.146727 19 O -0.234905 20 C 0.361684 21 C 0.366899 22 O -0.320976 23 O -0.309328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.187517 2 C -0.017139 3 C -0.002993 4 C 0.156358 9 C 0.093018 12 C 0.061291 15 C -0.215752 16 C -0.125676 19 O -0.234905 20 C 0.361684 21 C 0.366899 22 O -0.320976 23 O -0.309328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5766 Y= -0.8293 Z= -1.7553 Tot= 8.7936 N-N= 4.522085525286D+02 E-N=-8.070523055040D+02 KE=-4.629958374848D+01 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 -0.107917754 0.051990746 -0.003239937 2 6 0.104841504 -0.137406509 -0.064546903 3 6 0.137266638 0.160457748 -0.058461215 4 6 -0.093995948 -0.095010169 -0.029723219 5 1 -0.000620580 0.007443106 -0.012092024 6 1 0.000476554 0.001773154 0.000674342 7 1 0.001526592 -0.001207048 0.002087695 8 1 0.030478170 -0.033972547 0.033800989 9 6 0.030936053 -0.016175903 0.054379093 10 1 0.025417662 -0.018836724 0.013473891 11 1 0.026850933 -0.010191682 0.003517914 12 6 0.014485194 0.050990782 0.062292640 13 1 -0.001908444 0.028703379 0.003557308 14 1 -0.013207377 0.024544545 -0.011397494 15 6 -0.093771639 -0.127595503 -0.198579463 16 6 -0.121705467 0.104904013 -0.148965933 17 1 -0.078206968 0.014057010 -0.032559944 18 1 -0.068948949 -0.014295575 -0.023197953 19 8 -0.035292704 -0.005771458 0.028662303 20 6 0.121085844 0.012995416 0.114607169 21 6 0.123305215 -0.003932535 0.141350552 22 8 0.002538084 0.051952114 0.058827905 23 8 -0.003632612 -0.045416360 0.065532286 ------------------------------------------------------------------- Cartesian Forces: Max 0.198579463 RMS 0.069824907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236226745 RMS 0.037380711 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00652 0.00884 0.01187 0.01564 0.01789 Eigenvalues --- 0.02181 0.02282 0.02357 0.02492 0.02620 Eigenvalues --- 0.02734 0.02829 0.03112 0.03258 0.03316 Eigenvalues --- 0.03723 0.03885 0.04245 0.04310 0.04505 Eigenvalues --- 0.04924 0.05046 0.05650 0.06041 0.07032 Eigenvalues --- 0.07489 0.07779 0.07975 0.08095 0.10597 Eigenvalues --- 0.11920 0.13469 0.14261 0.14659 0.15814 Eigenvalues --- 0.15946 0.16262 0.17381 0.18693 0.21554 Eigenvalues --- 0.22592 0.22788 0.23298 0.24389 0.31012 Eigenvalues --- 0.31013 0.31013 0.31013 0.31936 0.33561 Eigenvalues --- 0.33561 0.33684 0.33684 0.34748 0.34748 Eigenvalues --- 0.40718 0.41881 0.50501 0.54581 0.57564 Eigenvalues --- 0.63641 0.96957 0.96957 RFO step: Lambda=-3.15090598D-01 EMin= 6.52431431D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05190245 RMS(Int)= 0.00080496 Iteration 2 RMS(Cart)= 0.00089643 RMS(Int)= 0.00027759 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52576 0.12526 0.00000 0.06492 0.06515 2.59092 R2 2.08078 0.00745 0.00000 0.00532 0.00532 2.08610 R3 3.68874 -0.10206 0.00000 -0.11327 -0.11331 3.57542 R4 3.36371 0.00687 0.00000 0.00573 0.00567 3.36938 R5 2.73574 -0.08467 0.00000 -0.05325 -0.05263 2.68312 R6 2.07866 0.00124 0.00000 0.00088 0.00088 2.07954 R7 2.48807 0.15914 0.00000 0.08079 0.08115 2.56923 R8 2.07866 0.00191 0.00000 0.00136 0.00136 2.08002 R9 2.08078 0.03362 0.00000 0.02402 0.02402 2.10479 R10 3.05187 -0.05448 0.00000 -0.04831 -0.04825 3.00361 R11 3.42040 0.00248 0.00000 -0.00035 -0.00051 3.41990 R12 2.12688 -0.02420 0.00000 -0.01799 -0.01799 2.10888 R13 2.12689 -0.02238 0.00000 -0.01664 -0.01664 2.11025 R14 5.38027 -0.06286 0.00000 -0.08219 -0.08241 5.29785 R15 2.12688 -0.01782 0.00000 -0.01325 -0.01325 2.11363 R16 2.12689 -0.01193 0.00000 -0.00887 -0.00887 2.11801 R17 3.48112 -0.04000 0.00000 -0.04472 -0.04501 3.43611 R18 2.06086 0.05300 0.00000 0.03719 0.03719 2.09804 R19 2.46415 0.23623 0.00000 0.11427 0.11425 2.57841 R20 2.06086 0.05356 0.00000 0.03758 0.03758 2.09844 R21 2.52017 0.19942 0.00000 0.10189 0.10194 2.62211 R22 2.66318 -0.00328 0.00000 -0.00580 -0.00586 2.65732 R23 2.66318 0.00371 0.00000 0.00090 0.00081 2.66399 R24 2.29883 0.06812 0.00000 0.02465 0.02465 2.32348 R25 2.29883 0.06901 0.00000 0.02497 0.02497 2.32380 A1 2.10419 -0.00526 0.00000 -0.00169 -0.00210 2.10210 A2 2.16656 -0.00564 0.00000 -0.00886 -0.00854 2.15802 A3 1.55246 0.05330 0.00000 0.05046 0.05022 1.60268 A4 1.72683 0.00342 0.00000 0.00040 0.00035 1.72719 A5 1.76043 0.01518 0.00000 0.01362 0.01321 1.77365 A6 2.14117 -0.06352 0.00000 -0.05439 -0.05407 2.08710 A7 2.09262 -0.00347 0.00000 -0.00386 -0.00421 2.08841 A8 2.13683 0.00044 0.00000 0.00045 0.00058 2.13741 A9 2.05053 0.00204 0.00000 0.00243 0.00258 2.05311 A10 2.06985 -0.01597 0.00000 -0.00923 -0.00939 2.06047 A11 2.05053 0.00677 0.00000 0.00386 0.00392 2.05445 A12 2.15329 0.00736 0.00000 0.00377 0.00381 2.15710 A13 2.08134 -0.01508 0.00000 -0.01428 -0.01387 2.06747 A14 2.20756 -0.01125 0.00000 -0.01398 -0.01401 2.19355 A15 1.48889 0.06025 0.00000 0.05727 0.05695 1.54584 A16 1.32531 0.03198 0.00000 0.03549 0.03548 1.36079 A17 1.89235 -0.01947 0.00000 -0.02174 -0.02119 1.87116 A18 2.48086 -0.06114 0.00000 -0.05621 -0.05615 2.42471 A19 2.04597 -0.01579 0.00000 -0.01585 -0.01590 2.03007 A20 2.03480 -0.00283 0.00000 -0.00377 -0.00366 2.03114 A21 1.58294 0.01831 0.00000 0.01883 0.01893 1.60187 A22 1.85632 0.01661 0.00000 0.01809 0.01807 1.87439 A23 2.21059 -0.00247 0.00000 -0.00541 -0.00537 2.20522 A24 1.71537 -0.01553 0.00000 -0.01386 -0.01386 1.70151 A25 1.46749 0.00348 0.00000 0.00288 0.00309 1.47058 A26 1.95580 -0.00128 0.00000 -0.00128 -0.00134 1.95447 A27 1.84042 0.00703 0.00000 0.01089 0.01084 1.85126 A28 2.15541 -0.00840 0.00000 -0.01151 -0.01158 2.14383 A29 2.11711 -0.01119 0.00000 -0.01209 -0.01218 2.10492 A30 1.85632 0.01250 0.00000 0.01445 0.01437 1.87069 A31 1.77797 0.01940 0.00000 0.01487 0.01475 1.79272 A32 1.35598 -0.01733 0.00000 -0.01470 -0.01443 1.34156 A33 2.68143 -0.00442 0.00000 -0.00913 -0.00910 2.67232 A34 2.68211 -0.01746 0.00000 -0.02471 -0.02449 2.65762 A35 1.78481 -0.01719 0.00000 -0.00887 -0.00888 1.77593 A36 1.48889 0.02412 0.00000 0.02179 0.02197 1.51086 A37 1.86872 -0.00455 0.00000 -0.00502 -0.00513 1.86359 A38 1.28983 -0.00102 0.00000 -0.00129 -0.00124 1.28860 A39 2.73117 -0.00349 0.00000 -0.00495 -0.00505 2.72612 A40 2.41250 -0.01318 0.00000 -0.01859 -0.01855 2.39395 A41 1.68239 0.00844 0.00000 0.01048 0.01062 1.69301 A42 1.53014 0.00533 0.00000 0.00692 0.00713 1.53728 A43 1.87638 0.00760 0.00000 0.00010 0.00027 1.87664 A44 2.01401 0.00432 0.00000 0.00069 0.00031 2.01432 A45 2.13319 0.04599 0.00000 0.04265 0.04268 2.17587 A46 2.04255 -0.03806 0.00000 -0.02862 -0.02905 2.01350 A47 1.97890 0.00539 0.00000 0.00798 0.00763 1.98653 A48 2.20591 0.03994 0.00000 0.03420 0.03419 2.24010 A49 2.04255 -0.03539 0.00000 -0.03026 -0.03070 2.01185 D1 -3.14038 0.00166 0.00000 0.00274 0.00288 -3.13750 D2 0.08935 0.01513 0.00000 0.01616 0.01613 0.10548 D3 -0.90294 -0.00654 0.00000 -0.01019 -0.01007 -0.91301 D4 2.32679 0.00694 0.00000 0.00323 0.00318 2.32997 D5 1.36236 -0.04745 0.00000 -0.04323 -0.04277 1.31959 D6 -1.69109 -0.03397 0.00000 -0.02981 -0.02952 -1.72062 D7 -1.64270 0.01401 0.00000 0.01627 0.01643 -1.62627 D8 2.41151 0.00787 0.00000 0.00892 0.00905 2.42057 D9 0.67274 0.01625 0.00000 0.01525 0.01536 0.68810 D10 0.74422 0.00452 0.00000 0.00571 0.00565 0.74986 D11 -1.48475 -0.00162 0.00000 -0.00165 -0.00173 -1.48648 D12 3.05966 0.00676 0.00000 0.00468 0.00458 3.06423 D13 2.64881 0.00130 0.00000 0.00187 0.00184 2.65065 D14 0.41983 -0.00484 0.00000 -0.00548 -0.00553 0.41430 D15 -1.31894 0.00353 0.00000 0.00084 0.00077 -1.31817 D16 -0.97500 0.00417 0.00000 0.00690 0.00800 -0.96700 D17 2.63662 0.02397 0.00000 0.03373 0.03472 2.67135 D18 1.74576 -0.00771 0.00000 -0.00735 -0.00644 1.73932 D19 -3.08600 -0.00322 0.00000 -0.00338 -0.00344 -3.08944 D20 0.52562 0.01658 0.00000 0.02345 0.02329 0.54891 D21 -0.36524 -0.01510 0.00000 -0.01763 -0.01788 -0.38311 D22 1.31000 0.00745 0.00000 0.00847 0.00867 1.31867 D23 -1.36156 0.02725 0.00000 0.03530 0.03539 -1.32616 D24 -2.25242 -0.00443 0.00000 -0.00578 -0.00577 -2.25819 D25 -0.05863 -0.00054 0.00000 0.00042 0.00044 -0.05820 D26 -3.05755 0.01258 0.00000 0.01209 0.01194 -3.04561 D27 2.99911 -0.01342 0.00000 -0.01243 -0.01225 2.98686 D28 0.00019 -0.00031 0.00000 -0.00076 -0.00075 -0.00056 D29 3.13958 0.02174 0.00000 0.02194 0.02173 -3.12188 D30 1.50098 -0.00396 0.00000 -0.00756 -0.00790 1.49308 D31 -1.24974 0.03175 0.00000 0.02774 0.02767 -1.22207 D32 -0.15365 0.00759 0.00000 0.00946 0.00941 -0.14423 D33 -1.79224 -0.01811 0.00000 -0.02004 -0.02022 -1.81246 D34 1.74022 0.01760 0.00000 0.01526 0.01535 1.75557 D35 -1.23964 0.00316 0.00000 0.00744 0.00729 -1.23235 D36 0.92150 -0.00472 0.00000 -0.00408 -0.00422 0.91728 D37 2.93379 0.01357 0.00000 0.01876 0.01861 2.95240 D38 3.01575 0.00050 0.00000 0.00155 0.00117 3.01692 D39 -1.10630 -0.00739 0.00000 -0.00997 -0.01034 -1.11664 D40 0.90599 0.01090 0.00000 0.01287 0.01249 0.91848 D41 1.23483 -0.00702 0.00000 -0.00679 -0.00629 1.22854 D42 -2.88722 -0.01491 0.00000 -0.01830 -0.01780 -2.90502 D43 -0.87493 0.00338 0.00000 0.00453 0.00503 -0.86990 D44 1.13924 -0.00903 0.00000 -0.01063 -0.01111 1.12813 D45 -2.76448 -0.02258 0.00000 -0.02986 -0.03024 -2.79472 D46 -2.07137 0.00635 0.00000 0.00923 0.00888 -2.06250 D47 -3.06171 -0.00656 0.00000 -0.00852 -0.00902 -3.07072 D48 -0.68224 -0.02011 0.00000 -0.02775 -0.02815 -0.71039 D49 0.01087 0.00882 0.00000 0.01133 0.01097 0.02184 D50 -1.47974 0.00036 0.00000 0.00302 0.00304 -1.47669 D51 0.89973 -0.01319 0.00000 -0.01621 -0.01609 0.88364 D52 1.59284 0.01574 0.00000 0.02288 0.02303 1.61586 D53 0.18065 0.00040 0.00000 -0.00087 -0.00081 0.17983 D54 -1.78445 0.00097 0.00000 0.00062 0.00060 -1.78384 D55 2.00452 0.01016 0.00000 0.01302 0.01301 2.01753 D56 2.36939 -0.00555 0.00000 -0.00801 -0.00795 2.36144 D57 0.40430 -0.00497 0.00000 -0.00652 -0.00653 0.39777 D58 -2.08993 0.00422 0.00000 0.00588 0.00588 -2.08405 D59 -1.86146 0.00152 0.00000 0.00098 0.00106 -1.86040 D60 2.45664 0.00209 0.00000 0.00246 0.00248 2.45911 D61 -0.03759 0.01128 0.00000 0.01487 0.01489 -0.02270 D62 -0.09847 -0.00294 0.00000 -0.00155 -0.00148 -0.09995 D63 -1.57748 0.00630 0.00000 0.00972 0.00956 -1.56792 D64 3.07082 -0.00885 0.00000 -0.00915 -0.00924 3.06157 D65 1.40590 -0.00434 0.00000 -0.00668 -0.00652 1.39938 D66 -0.07311 0.00490 0.00000 0.00459 0.00452 -0.06859 D67 -1.70800 -0.01025 0.00000 -0.01429 -0.01428 -1.72228 D68 -3.05332 0.00306 0.00000 0.00759 0.00780 -3.04552 D69 1.75085 0.01230 0.00000 0.01885 0.01885 1.76970 D70 0.11596 -0.00285 0.00000 -0.00002 0.00004 0.11600 D71 -2.59364 -0.00651 0.00000 -0.00479 -0.00472 -2.59835 D72 0.18174 0.01649 0.00000 0.02576 0.02604 0.20778 D73 0.12647 -0.01491 0.00000 -0.01680 -0.01681 0.10966 D74 2.90185 0.00808 0.00000 0.01375 0.01395 2.91580 D75 2.82270 -0.02990 0.00000 -0.03803 -0.03771 2.78498 D76 -0.68511 -0.00690 0.00000 -0.00747 -0.00696 -0.69207 D77 2.88485 -0.00604 0.00000 -0.00745 -0.00767 2.87718 D78 0.20820 -0.02374 0.00000 -0.03340 -0.03373 0.17447 D79 -0.32313 0.00860 0.00000 0.01147 0.01142 -0.31172 D80 -2.99978 -0.00911 0.00000 -0.01448 -0.01464 -3.01442 D81 -2.73673 0.02069 0.00000 0.02869 0.02840 -2.70832 D82 0.86981 0.00298 0.00000 0.00274 0.00235 0.87215 D83 0.44098 -0.02193 0.00000 -0.02739 -0.02716 0.41382 D84 -3.14048 0.01747 0.00000 0.01648 0.01558 -3.12491 D85 -0.32782 0.01711 0.00000 0.02351 0.02343 -0.30439 D86 -3.13988 -0.01964 0.00000 -0.01764 -0.01657 3.12673 Item Value Threshold Converged? Maximum Force 0.236227 0.000450 NO RMS Force 0.037381 0.000300 NO Maximum Displacement 0.215387 0.001800 NO RMS Displacement 0.052007 0.001200 NO Predicted change in Energy=-1.299839D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140389 1.385203 0.066567 2 6 0 1.325723 0.712367 -0.081974 3 6 0 1.333154 -0.707444 -0.076049 4 6 0 0.157306 -1.352134 0.148013 5 1 0 0.119123 2.488896 0.060017 6 1 0 2.297488 1.227752 -0.114177 7 1 0 2.309791 -1.214308 -0.104515 8 1 0 0.158946 -2.465660 0.173086 9 6 0 -1.392456 1.054637 -0.992158 10 1 0 -1.514187 1.693077 -1.899336 11 1 0 -2.372437 1.044889 -0.456850 12 6 0 -0.928770 -1.710016 -0.955930 13 1 0 -0.481356 -2.261247 -1.820207 14 1 0 -1.656638 -2.404223 -0.461474 15 6 0 0.095119 1.035422 1.814337 16 6 0 0.221446 -0.777844 1.863009 17 1 0 -0.485196 1.978210 1.730612 18 1 0 -0.474412 -1.643151 1.852487 19 8 0 0.624166 0.265901 3.942847 20 6 0 0.285669 -0.905947 3.243152 21 6 0 0.280488 1.362251 3.126015 22 8 0 0.503708 2.469473 3.612222 23 8 0 0.510399 -1.958180 3.838172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371054 0.000000 3 C 2.412924 1.419843 0.000000 4 C 2.738601 2.383330 1.359576 0.000000 5 H 1.103917 2.152231 3.421838 3.842228 0.000000 6 H 2.170376 1.100447 2.162493 3.362281 2.523113 7 H 3.390137 2.163556 1.100700 2.171625 4.305788 8 H 3.852381 3.395038 2.128886 1.113809 4.956006 9 C 1.892033 2.886881 3.372408 3.081283 2.334319 10 H 2.587892 3.511366 4.146593 4.032226 2.672096 11 H 2.589223 3.731956 4.116684 3.537115 2.925778 12 C 3.430596 3.422643 2.625956 1.589444 4.445345 13 H 4.152479 3.889650 2.957844 2.260148 5.143897 14 H 4.227042 4.330316 3.459258 2.183749 5.231433 15 C 1.783002 2.283582 2.853747 2.912203 2.278333 16 C 2.812924 2.687585 2.236246 1.809733 3.732672 17 H 1.874049 2.857841 3.712568 3.742809 1.848483 18 H 3.569092 3.539928 2.803943 1.840921 4.543022 19 O 4.063548 4.109829 4.195425 4.151718 4.502571 20 C 3.919332 3.841499 3.486219 3.129767 4.656720 21 C 3.062740 3.435994 3.955371 4.031322 3.270429 22 O 3.725495 4.172554 4.938029 5.169663 3.573016 23 O 5.053724 4.812912 4.190751 3.756226 5.848422 6 7 8 9 10 6 H 0.000000 7 H 2.442109 0.000000 8 H 4.277519 2.503813 0.000000 9 C 3.796907 4.432003 4.019594 0.000000 10 H 4.234641 5.128068 4.938563 1.115973 0.000000 11 H 4.686050 5.210698 4.373634 1.116697 1.799307 12 C 4.443846 3.385101 1.740345 2.803502 3.579633 13 H 4.775524 3.439504 2.103566 3.537069 4.087748 14 H 5.380238 4.156426 1.924263 3.509292 4.344607 15 C 2.933699 3.694327 3.867215 3.176423 4.100456 16 C 3.498803 2.902211 2.389240 3.756946 4.824221 17 H 3.421953 4.622966 4.752766 3.014894 3.783735 18 H 4.448964 3.430094 1.974348 4.026522 5.127156 19 O 4.492728 4.627471 4.678563 5.389170 6.382828 20 C 4.457773 3.924159 3.445876 4.959622 6.036521 21 C 3.819060 4.603591 4.836059 4.455639 5.346443 22 O 4.318051 5.535911 6.025119 5.176632 5.920470 23 O 5.381906 4.397265 3.716707 6.002501 7.095747 11 12 13 14 15 11 H 0.000000 12 C 3.150042 0.000000 13 H 4.045425 1.118485 0.000000 14 H 3.522608 1.120804 1.802189 0.000000 15 C 3.353686 4.032389 4.940674 4.480973 0.000000 16 C 3.928401 3.184079 4.032430 3.402283 1.818313 17 H 3.036076 4.584461 5.530039 5.038178 1.110236 18 H 4.020087 2.845720 3.724349 2.707638 2.738718 19 O 5.379943 5.505805 6.389167 5.632910 2.324351 20 C 4.955936 4.444511 5.297430 4.443156 2.418002 21 C 4.469413 5.250087 6.178613 5.550573 1.364433 22 O 5.182567 6.355167 7.270581 6.709322 2.335774 23 O 5.981336 5.011608 5.752624 4.835489 3.637310 16 17 18 19 20 16 C 0.000000 17 H 2.848281 0.000000 18 H 1.110444 3.623428 0.000000 19 O 2.361634 3.009430 3.036603 0.000000 20 C 1.387562 3.346696 1.747896 1.406195 0.000000 21 C 2.485695 1.706700 3.350252 1.409721 2.271227 22 O 3.699255 2.181680 4.578980 2.231491 3.402531 23 O 2.319043 4.574734 2.238758 2.229448 1.229531 21 22 23 21 C 0.000000 22 O 1.229701 0.000000 23 O 3.403718 4.433420 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 -1.141422 -1.556555 0.205911 2 6 0 -1.195815 -0.864351 1.388148 3 6 0 -1.443483 0.533643 1.372973 4 6 0 -1.550695 1.151003 0.166400 5 1 0 -0.953524 -2.644359 0.202836 6 1 0 -0.962308 -1.330864 2.357077 7 1 0 -1.388889 1.073554 2.330603 8 1 0 -1.725911 2.250767 0.146647 9 6 0 -2.496877 -1.487905 -1.112352 10 1 0 -3.281772 -2.279247 -1.056549 11 1 0 -2.154282 -1.431773 -2.173715 12 6 0 -2.875634 1.259837 -0.704821 13 1 0 -3.731585 1.673145 -0.115302 14 1 0 -2.650686 1.994094 -1.521195 15 6 0 0.479091 -0.911068 -0.163385 16 6 0 0.223272 0.887009 -0.075424 17 1 0 0.464371 -1.880489 -0.704338 18 1 0 -0.065462 1.703380 -0.770591 19 8 0 2.494514 0.240642 -0.044039 20 6 0 1.547212 1.255776 -0.266535 21 6 0 1.839863 -0.995952 -0.216032 22 8 0 2.548553 -1.990057 -0.068801 23 8 0 1.974055 2.404811 -0.170256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1596835 0.6908074 0.5119908 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 449.8038527168 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.004640 0.010564 0.007083 Ang= -1.55 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) = 0.588935377082 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0128 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 -0.083592371 0.030099351 0.003349704 2 6 0.067641432 -0.103144966 -0.051005869 3 6 0.085414235 0.118826540 -0.045708608 4 6 -0.046114537 -0.073804575 -0.016456833 5 1 0.002806394 0.005141279 -0.010302200 6 1 -0.001557698 0.003449853 -0.000154392 7 1 -0.001546157 -0.003036289 0.001102445 8 1 0.031659580 -0.023840707 0.030527452 9 6 0.043706448 -0.020256428 0.058383687 10 1 0.023407971 -0.016846776 0.008122097 11 1 0.022219201 -0.009767971 0.004031720 12 6 0.017588465 0.056517084 0.061051775 13 1 -0.001418489 0.026150414 0.000038592 14 1 -0.014335871 0.022901122 -0.010141447 15 6 -0.073332520 -0.096303394 -0.122785515 16 6 -0.115449965 0.087047880 -0.091143176 17 1 -0.065422048 -0.003070654 -0.018305467 18 1 -0.056363804 0.000257011 -0.013942344 19 8 -0.039753735 -0.002638962 0.006649259 20 6 0.116819497 -0.010860920 0.067843366 21 6 0.111798514 0.011884900 0.081225877 22 8 -0.009825529 0.011912183 0.026856465 23 8 -0.014349010 -0.010615975 0.030763413 ------------------------------------------------------------------- Cartesian Forces: Max 0.122785515 RMS 0.051656716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126478183 RMS 0.025556889 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-01 DEPred=-1.30D-01 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0022D+00 Trust test= 9.65D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10172324 RMS(Int)= 0.00470873 Iteration 2 RMS(Cart)= 0.00592897 RMS(Int)= 0.00161539 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00161536 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59092 0.08210 0.13031 0.00000 0.13144 2.72236 R2 2.08610 0.00515 0.01065 0.00000 0.01065 2.09675 R3 3.57542 -0.10643 -0.22663 0.00000 -0.22688 3.34855 R4 3.36938 -0.01024 0.01134 0.00000 0.01098 3.38037 R5 2.68312 -0.06444 -0.10526 0.00000 -0.10201 2.58111 R6 2.07954 0.00024 0.00177 0.00000 0.00177 2.08131 R7 2.56923 0.10207 0.16231 0.00000 0.16422 2.73344 R8 2.08002 0.00000 0.00273 0.00000 0.00273 2.08275 R9 2.10479 0.02457 0.04803 0.00000 0.04803 2.15283 R10 3.00361 -0.05200 -0.09650 0.00000 -0.09623 2.90739 R11 3.41990 -0.01663 -0.00101 0.00000 -0.00174 3.41816 R12 2.10888 -0.01879 -0.03599 0.00000 -0.03599 2.07290 R13 2.11025 -0.01748 -0.03328 0.00000 -0.03328 2.07697 R14 5.29785 -0.06769 -0.16483 0.00000 -0.16608 5.13177 R15 2.11363 -0.01349 -0.02650 0.00000 -0.02650 2.08713 R16 2.11801 -0.00935 -0.01775 0.00000 -0.01775 2.10027 R17 3.43611 -0.05117 -0.09002 0.00000 -0.09157 3.34454 R18 2.09804 0.03297 0.07437 0.00000 0.07437 2.17242 R19 2.57841 0.12648 0.22851 0.00000 0.22837 2.80678 R20 2.09844 0.03525 0.07516 0.00000 0.07516 2.17359 R21 2.62211 0.10585 0.20388 0.00000 0.20415 2.82626 R22 2.65732 -0.00892 -0.01171 0.00000 -0.01190 2.64542 R23 2.66399 -0.00645 0.00162 0.00000 0.00117 2.66516 R24 2.32348 0.02135 0.04930 0.00000 0.04930 2.37277 R25 2.32380 0.01956 0.04994 0.00000 0.04994 2.37374 A1 2.10210 -0.00532 -0.00419 0.00000 -0.00652 2.09558 A2 2.15802 -0.00316 -0.01708 0.00000 -0.01512 2.14290 A3 1.60268 0.04284 0.10045 0.00000 0.09857 1.70125 A4 1.72719 0.00270 0.00070 0.00000 0.00043 1.72762 A5 1.77365 0.01292 0.02643 0.00000 0.02380 1.79745 A6 2.08710 -0.05273 -0.10814 0.00000 -0.10578 1.98132 A7 2.08841 -0.00409 -0.00843 0.00000 -0.01036 2.07805 A8 2.13741 -0.00171 0.00116 0.00000 0.00186 2.13928 A9 2.05311 0.00489 0.00517 0.00000 0.00604 2.05915 A10 2.06047 -0.01171 -0.01877 0.00000 -0.01960 2.04087 A11 2.05445 0.00779 0.00784 0.00000 0.00821 2.06266 A12 2.15710 0.00228 0.00761 0.00000 0.00780 2.16490 A13 2.06747 -0.01344 -0.02774 0.00000 -0.02538 2.04209 A14 2.19355 -0.00753 -0.02802 0.00000 -0.02798 2.16557 A15 1.54584 0.04861 0.11391 0.00000 0.11158 1.65742 A16 1.36079 0.02927 0.07096 0.00000 0.07073 1.43152 A17 1.87116 -0.01583 -0.04239 0.00000 -0.03915 1.83201 A18 2.42471 -0.05246 -0.11229 0.00000 -0.11154 2.31317 A19 2.03007 -0.01316 -0.03180 0.00000 -0.03207 1.99800 A20 2.03114 -0.00297 -0.00732 0.00000 -0.00668 2.02446 A21 1.60187 0.01653 0.03786 0.00000 0.03840 1.64027 A22 1.87439 0.01529 0.03614 0.00000 0.03600 1.91038 A23 2.20522 -0.00390 -0.01074 0.00000 -0.01055 2.19466 A24 1.70151 -0.01337 -0.02771 0.00000 -0.02762 1.67390 A25 1.47058 0.00120 0.00618 0.00000 0.00729 1.47787 A26 1.95447 -0.00001 -0.00267 0.00000 -0.00294 1.95153 A27 1.85126 0.00835 0.02167 0.00000 0.02140 1.87267 A28 2.14383 -0.00824 -0.02316 0.00000 -0.02363 2.12020 A29 2.10492 -0.01048 -0.02437 0.00000 -0.02483 2.08010 A30 1.87069 0.01139 0.02874 0.00000 0.02820 1.89889 A31 1.79272 0.01578 0.02951 0.00000 0.02858 1.82130 A32 1.34156 -0.01195 -0.02885 0.00000 -0.02700 1.31455 A33 2.67232 -0.01154 -0.01821 0.00000 -0.01777 2.65455 A34 2.65762 -0.01633 -0.04898 0.00000 -0.04769 2.60993 A35 1.77593 -0.00716 -0.01776 0.00000 -0.01788 1.75805 A36 1.51086 0.01451 0.04394 0.00000 0.04496 1.55582 A37 1.86359 -0.00165 -0.01026 0.00000 -0.01104 1.85254 A38 1.28860 0.00080 -0.00247 0.00000 -0.00203 1.28657 A39 2.72612 -0.00818 -0.01009 0.00000 -0.01055 2.71557 A40 2.39395 -0.01358 -0.03711 0.00000 -0.03692 2.35703 A41 1.69301 0.01011 0.02124 0.00000 0.02205 1.71506 A42 1.53728 0.00050 0.01427 0.00000 0.01554 1.55281 A43 1.87664 0.00556 0.00054 0.00000 0.00151 1.87816 A44 2.01432 -0.00288 0.00062 0.00000 -0.00150 2.01282 A45 2.17587 0.03075 0.08536 0.00000 0.08536 2.26123 A46 2.01350 -0.01948 -0.05810 0.00000 -0.06039 1.95310 A47 1.98653 0.00052 0.01526 0.00000 0.01324 1.99976 A48 2.24010 0.02419 0.06837 0.00000 0.06807 2.30816 A49 2.01185 -0.01760 -0.06139 0.00000 -0.06357 1.94828 D1 -3.13750 0.00142 0.00576 0.00000 0.00654 -3.13095 D2 0.10548 0.01198 0.03225 0.00000 0.03196 0.13744 D3 -0.91301 -0.00471 -0.02014 0.00000 -0.01926 -0.93227 D4 2.32997 0.00586 0.00636 0.00000 0.00615 2.33613 D5 1.31959 -0.03914 -0.08554 0.00000 -0.08277 1.23682 D6 -1.72062 -0.02857 -0.05905 0.00000 -0.05736 -1.77797 D7 -1.62627 0.01242 0.03286 0.00000 0.03370 -1.59257 D8 2.42057 0.00576 0.01811 0.00000 0.01880 2.43937 D9 0.68810 0.01270 0.03072 0.00000 0.03122 0.71931 D10 0.74986 0.00450 0.01129 0.00000 0.01098 0.76084 D11 -1.48648 -0.00217 -0.00346 0.00000 -0.00392 -1.49040 D12 3.06423 0.00477 0.00915 0.00000 0.00850 3.07273 D13 2.65065 0.00279 0.00368 0.00000 0.00350 2.65415 D14 0.41430 -0.00387 -0.01107 0.00000 -0.01140 0.40290 D15 -1.31817 0.00307 0.00154 0.00000 0.00102 -1.31715 D16 -0.96700 0.00682 0.01599 0.00000 0.02219 -0.94482 D17 2.67135 0.02528 0.06945 0.00000 0.07504 2.74639 D18 1.73932 -0.00451 -0.01288 0.00000 -0.00772 1.73160 D19 -3.08944 -0.00098 -0.00688 0.00000 -0.00714 -3.09658 D20 0.54891 0.01748 0.04657 0.00000 0.04571 0.59462 D21 -0.38311 -0.01232 -0.03576 0.00000 -0.03705 -0.42017 D22 1.31867 0.00798 0.01733 0.00000 0.01836 1.33703 D23 -1.32616 0.02644 0.07079 0.00000 0.07121 -1.25495 D24 -2.25819 -0.00335 -0.01154 0.00000 -0.01155 -2.26974 D25 -0.05820 -0.00048 0.00088 0.00000 0.00100 -0.05719 D26 -3.04561 0.01060 0.02389 0.00000 0.02302 -3.02259 D27 2.98686 -0.01090 -0.02451 0.00000 -0.02343 2.96343 D28 -0.00056 0.00018 -0.00150 0.00000 -0.00141 -0.00197 D29 -3.12188 0.02013 0.04346 0.00000 0.04206 -3.07982 D30 1.49308 -0.00512 -0.01580 0.00000 -0.01778 1.47530 D31 -1.22207 0.02724 0.05534 0.00000 0.05487 -1.16720 D32 -0.14423 0.00876 0.01883 0.00000 0.01845 -0.12578 D33 -1.81246 -0.01649 -0.04043 0.00000 -0.04139 -1.85384 D34 1.75557 0.01587 0.03071 0.00000 0.03126 1.78683 D35 -1.23235 0.00357 0.01458 0.00000 0.01366 -1.21869 D36 0.91728 -0.00489 -0.00844 0.00000 -0.00941 0.90787 D37 2.95240 0.01373 0.03723 0.00000 0.03625 2.98865 D38 3.01692 0.00072 0.00233 0.00000 0.00026 3.01717 D39 -1.11664 -0.00775 -0.02068 0.00000 -0.02282 -1.13946 D40 0.91848 0.01087 0.02498 0.00000 0.02285 0.94133 D41 1.22854 -0.00634 -0.01259 0.00000 -0.00941 1.21913 D42 -2.90502 -0.01480 -0.03560 0.00000 -0.03248 -2.93750 D43 -0.86990 0.00382 0.01007 0.00000 0.01318 -0.85672 D44 1.12813 -0.00802 -0.02222 0.00000 -0.02505 1.10309 D45 -2.79472 -0.02200 -0.06048 0.00000 -0.06274 -2.85747 D46 -2.06250 0.00710 0.01775 0.00000 0.01563 -2.04687 D47 -3.07072 -0.00793 -0.01803 0.00000 -0.02079 -3.09151 D48 -0.71039 -0.02191 -0.05630 0.00000 -0.05848 -0.76888 D49 0.02184 0.00719 0.02194 0.00000 0.01989 0.04172 D50 -1.47669 0.00176 0.00609 0.00000 0.00625 -1.47045 D51 0.88364 -0.01222 -0.03218 0.00000 -0.03145 0.85219 D52 1.61586 0.01688 0.04606 0.00000 0.04692 1.66279 D53 0.17983 -0.00064 -0.00163 0.00000 -0.00134 0.17849 D54 -1.78384 -0.00011 0.00121 0.00000 0.00115 -1.78269 D55 2.01753 0.00917 0.02603 0.00000 0.02594 2.04347 D56 2.36144 -0.00548 -0.01590 0.00000 -0.01558 2.34586 D57 0.39777 -0.00495 -0.01306 0.00000 -0.01309 0.38468 D58 -2.08405 0.00433 0.01176 0.00000 0.01170 -2.07235 D59 -1.86040 0.00103 0.00212 0.00000 0.00260 -1.85779 D60 2.45911 0.00156 0.00496 0.00000 0.00509 2.46420 D61 -0.02270 0.01084 0.02978 0.00000 0.02988 0.00718 D62 -0.09995 -0.00256 -0.00296 0.00000 -0.00250 -0.10245 D63 -1.56792 0.00059 0.01912 0.00000 0.01825 -1.54967 D64 3.06157 -0.00831 -0.01848 0.00000 -0.01894 3.04263 D65 1.39938 0.00011 -0.01305 0.00000 -0.01211 1.38727 D66 -0.06859 0.00327 0.00904 0.00000 0.00864 -0.05995 D67 -1.72228 -0.00564 -0.02856 0.00000 -0.02855 -1.75083 D68 -3.04552 0.00650 0.01560 0.00000 0.01682 -3.02871 D69 1.76970 0.00966 0.03769 0.00000 0.03756 1.80726 D70 0.11600 0.00075 0.00008 0.00000 0.00037 0.11638 D71 -2.59835 -0.00409 -0.00943 0.00000 -0.00889 -2.60724 D72 0.20778 0.01774 0.05208 0.00000 0.05351 0.26129 D73 0.10966 -0.01304 -0.03362 0.00000 -0.03348 0.07618 D74 2.91580 0.00879 0.02789 0.00000 0.02891 2.94471 D75 2.78498 -0.02736 -0.07543 0.00000 -0.07347 2.71151 D76 -0.69207 -0.00552 -0.01391 0.00000 -0.01108 -0.70315 D77 2.87718 -0.00801 -0.01535 0.00000 -0.01675 2.86042 D78 0.17447 -0.02431 -0.06746 0.00000 -0.06927 0.10520 D79 -0.31172 0.00649 0.02283 0.00000 0.02243 -0.28928 D80 -3.01442 -0.00981 -0.02928 0.00000 -0.03008 -3.04451 D81 -2.70832 0.01931 0.05681 0.00000 0.05501 -2.65332 D82 0.87215 0.00301 0.00469 0.00000 0.00249 0.87464 D83 0.41382 -0.01747 -0.05433 0.00000 -0.05288 0.36094 D84 -3.12491 0.00988 0.03116 0.00000 0.02577 -3.09914 D85 -0.30439 0.01528 0.04687 0.00000 0.04627 -0.25812 D86 3.12673 -0.01155 -0.03315 0.00000 -0.02683 3.09991 Item Value Threshold Converged? Maximum Force 0.126478 0.000450 NO RMS Force 0.025557 0.000300 NO Maximum Displacement 0.435473 0.001800 NO RMS Displacement 0.104056 0.001200 NO Predicted change in Energy=-1.297966D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168955 1.372543 0.009435 2 6 0 1.410741 0.689518 -0.249025 3 6 0 1.432624 -0.676079 -0.233306 4 6 0 0.200515 -1.347080 0.118770 5 1 0 0.129988 2.481254 -0.009192 6 1 0 2.370852 1.220645 -0.344620 7 1 0 2.408031 -1.182040 -0.318761 8 1 0 0.233285 -2.483424 0.192848 9 6 0 -1.320056 1.028188 -0.887314 10 1 0 -1.469036 1.651688 -1.777430 11 1 0 -2.245586 1.008749 -0.294855 12 6 0 -0.927219 -1.658854 -0.880263 13 1 0 -0.549952 -2.188899 -1.772764 14 1 0 -1.659514 -2.312195 -0.358604 15 6 0 0.054836 0.995570 1.754348 16 6 0 0.190674 -0.767349 1.832135 17 1 0 -0.594224 1.934263 1.616000 18 1 0 -0.552468 -1.643942 1.783963 19 8 0 0.510908 0.256969 4.031218 20 6 0 0.226523 -0.914792 3.320010 21 6 0 0.221496 1.349226 3.187252 22 8 0 0.405480 2.446437 3.770470 23 8 0 0.410610 -1.942471 4.017552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440610 0.000000 3 C 2.419221 1.365862 0.000000 4 C 2.722003 2.397426 1.446475 0.000000 5 H 1.109552 2.215438 3.422841 3.831121 0.000000 6 H 2.235347 1.101384 2.119015 3.393862 2.592898 7 H 3.412779 2.121833 1.102143 2.256501 4.324931 8 H 3.860863 3.413095 2.210547 1.139228 4.969861 9 C 1.771974 2.824777 3.302952 2.994368 2.232739 10 H 2.440046 3.399251 4.027710 3.921171 2.524227 11 H 2.460681 3.670523 4.046191 3.421174 2.809489 12 C 3.344029 3.373332 2.636903 1.538524 4.360842 13 H 4.046842 3.801497 2.930727 2.202218 5.038138 14 H 4.129897 4.295202 3.500556 2.149196 5.128505 15 C 1.788813 2.438370 2.939979 2.860830 2.307158 16 C 2.811022 2.818200 2.411807 1.808813 3.734647 17 H 1.865214 3.007922 3.787074 3.693307 1.861433 18 H 3.573315 3.665005 2.991107 1.851479 4.549548 19 O 4.187621 4.395143 4.461648 4.239877 4.627900 20 C 4.024316 4.088300 3.760016 3.230400 4.756683 21 C 3.178337 3.695608 4.155587 4.084861 3.392214 22 O 3.918491 4.500406 5.180285 5.269505 3.789848 23 O 5.206987 5.111879 4.551709 3.949573 5.988552 6 7 8 9 10 6 H 0.000000 7 H 2.403111 0.000000 8 H 4.310243 2.585511 0.000000 9 C 3.735553 4.371154 3.988864 0.000000 10 H 4.121102 5.018901 4.886619 1.096930 0.000000 11 H 4.621567 5.143567 4.310212 1.099087 1.792883 12 C 4.410861 3.415630 1.782765 2.715615 3.472487 13 H 4.711229 3.446383 2.136314 3.424431 3.949031 14 H 5.359571 4.221820 1.978915 3.398959 4.214465 15 C 3.133728 3.818022 3.817529 2.978216 3.902067 16 C 3.666545 3.116888 2.373603 3.591888 4.651380 17 H 3.625598 4.740061 4.714455 2.759417 3.515752 18 H 4.613298 3.660513 1.963105 3.855539 4.938096 19 O 4.851393 4.959046 4.724395 5.304635 6.293314 20 C 4.752657 4.251006 3.498542 4.885555 5.953623 21 C 4.136469 4.845655 4.863723 4.368241 5.253327 22 O 4.722204 5.822187 6.093649 5.165641 5.909706 23 O 5.733794 4.834414 3.866838 5.989802 7.073391 11 12 13 14 15 11 H 0.000000 12 C 3.032640 0.000000 13 H 3.909520 1.104462 0.000000 14 H 3.372865 1.111414 1.801716 0.000000 15 C 3.080804 3.866727 4.790317 4.283092 0.000000 16 C 3.689712 3.066198 3.945203 3.257159 1.769855 17 H 2.689785 4.387790 5.337241 4.802740 1.149593 18 H 3.771592 2.690494 3.598234 2.502540 2.708638 19 O 5.184432 5.464543 6.387010 5.530088 2.436733 20 C 4.783156 4.418942 5.306846 4.363723 2.475936 21 C 4.281062 5.187752 6.141272 5.432983 1.485282 22 O 5.061814 6.344984 7.288802 6.630085 2.508528 23 O 5.861906 5.085157 5.874621 4.855189 3.725688 16 17 18 19 20 16 C 0.000000 17 H 2.821610 0.000000 18 H 1.150216 3.582388 0.000000 19 O 2.446986 3.141322 3.129598 0.000000 20 C 1.495593 3.419705 1.870275 1.399898 0.000000 21 C 2.513401 1.864537 3.395187 1.410342 2.267912 22 O 3.759216 2.429705 4.647050 2.207459 3.395997 23 O 2.491050 4.669711 2.450625 2.201768 1.255618 21 22 23 21 C 0.000000 22 O 1.256131 0.000000 23 O 3.400063 4.395860 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 -1.270754 -1.525649 0.155573 2 6 0 -1.480764 -0.860331 1.415972 3 6 0 -1.666836 0.492734 1.429104 4 6 0 -1.566125 1.180276 0.160470 5 1 0 -1.127932 -2.625533 0.124563 6 1 0 -1.382509 -1.377837 2.383226 7 1 0 -1.711812 1.002503 2.405235 8 1 0 -1.659364 2.315538 0.178565 9 6 0 -2.377458 -1.351472 -1.217293 10 1 0 -3.175669 -2.102892 -1.255778 11 1 0 -1.907379 -1.265687 -2.207069 12 6 0 -2.725960 1.315317 -0.841329 13 1 0 -3.637105 1.716059 -0.362732 14 1 0 -2.397429 2.021799 -1.633915 15 6 0 0.372622 -0.897623 -0.168080 16 6 0 0.201491 0.860056 -0.051180 17 1 0 0.300861 -1.860932 -0.791335 18 1 0 -0.064060 1.702819 -0.787543 19 8 0 2.551169 0.179519 0.009024 20 6 0 1.644424 1.226547 -0.194099 21 6 0 1.851829 -1.031754 -0.172094 22 8 0 2.609987 -2.026264 -0.053725 23 8 0 2.197293 2.349939 -0.099735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1571197 0.6555213 0.5004484 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 445.6642088203 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.008923 0.022147 0.014396 Ang= -3.20 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) = 0.444320193791 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0097 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 -0.045050458 -0.005875752 0.006481850 2 6 0.005188720 -0.027796814 -0.023058637 3 6 0.004393525 0.034115832 -0.012264130 4 6 0.031289575 -0.043033645 0.000041008 5 1 0.009581308 0.001767134 -0.006534005 6 1 -0.005238987 0.006899910 -0.001397067 7 1 -0.006761034 -0.006952258 0.000025139 8 1 0.032595558 -0.005196293 0.023274900 9 6 0.068489209 -0.028930333 0.062323541 10 1 0.017245715 -0.012367083 -0.004219586 11 1 0.011363204 -0.009125315 0.006186511 12 6 0.018456651 0.066057741 0.053147710 13 1 -0.001003087 0.020639859 -0.007794105 14 1 -0.017010121 0.019304186 -0.007453236 15 6 -0.050087849 -0.055035644 -0.026208027 16 6 -0.108741391 0.061649447 -0.021480521 17 1 -0.042659275 -0.029691946 0.002852379 18 1 -0.034275695 0.023754953 0.000269790 19 8 -0.041693717 0.001859972 -0.029135904 20 6 0.107923798 -0.047024318 0.022279547 21 6 0.093780978 0.042024251 0.020283421 22 8 -0.022454567 -0.046264415 -0.027640708 23 8 -0.025332059 0.039220531 -0.029979869 ------------------------------------------------------------------- Cartesian Forces: Max 0.108741391 RMS 0.036029886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108610113 RMS 0.018052967 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.631 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.05286. Iteration 1 RMS(Cart)= 0.10573533 RMS(Int)= 0.00615953 Iteration 2 RMS(Cart)= 0.00781362 RMS(Int)= 0.00220860 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00220855 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00220855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72236 0.00580 0.13839 0.00000 0.13971 2.86206 R2 2.09675 0.00154 0.01121 0.00000 0.01121 2.10796 R3 3.34855 -0.10861 -0.23887 0.00000 -0.23917 3.10937 R4 3.38037 -0.03414 0.01156 0.00000 0.01096 3.39133 R5 2.58111 -0.01700 -0.10740 0.00000 -0.10342 2.47769 R6 2.08131 -0.00112 0.00186 0.00000 0.00186 2.08318 R7 2.73344 0.00602 0.17289 0.00000 0.17519 2.90863 R8 2.08275 -0.00279 0.00287 0.00000 0.00287 2.08562 R9 2.15283 0.00763 0.05057 0.00000 0.05057 2.20340 R10 2.90739 -0.03986 -0.10131 0.00000 -0.10104 2.80635 R11 3.41816 -0.04341 -0.00183 0.00000 -0.00258 3.41558 R12 2.07290 -0.00595 -0.03789 0.00000 -0.03789 2.03501 R13 2.07697 -0.00607 -0.03504 0.00000 -0.03504 2.04193 R14 5.13177 -0.07318 -0.17486 0.00000 -0.17646 4.95531 R15 2.08713 -0.00395 -0.02790 0.00000 -0.02790 2.05923 R16 2.10027 -0.00364 -0.01868 0.00000 -0.01868 2.08158 R17 3.34454 -0.06790 -0.09641 0.00000 -0.09839 3.24615 R18 2.17242 -0.00050 0.07830 0.00000 0.07830 2.25072 R19 2.80678 -0.01548 0.24044 0.00000 0.24016 3.04694 R20 2.17359 0.00403 0.07913 0.00000 0.07913 2.25272 R21 2.82626 -0.01930 0.21494 0.00000 0.21533 3.04159 R22 2.64542 -0.01468 -0.01253 0.00000 -0.01260 2.63282 R23 2.66516 -0.01961 0.00123 0.00000 0.00074 2.66590 R24 2.37277 -0.05247 0.05190 0.00000 0.05190 2.42468 R25 2.37374 -0.05653 0.05258 0.00000 0.05258 2.42633 A1 2.09558 -0.00623 -0.00686 0.00000 -0.01001 2.08557 A2 2.14290 0.00120 -0.01592 0.00000 -0.01301 2.12989 A3 1.70125 0.02369 0.10378 0.00000 0.10036 1.80160 A4 1.72762 0.00255 0.00046 0.00000 0.00001 1.72763 A5 1.79745 0.01020 0.02506 0.00000 0.02111 1.81856 A6 1.98132 -0.03401 -0.11137 0.00000 -0.10748 1.87384 A7 2.07805 -0.00571 -0.01091 0.00000 -0.01337 2.06468 A8 2.13928 -0.00568 0.00196 0.00000 0.00282 2.14210 A9 2.05915 0.01069 0.00636 0.00000 0.00751 2.06667 A10 2.04087 -0.00650 -0.02063 0.00000 -0.02169 2.01917 A11 2.06266 0.01122 0.00864 0.00000 0.00914 2.07180 A12 2.16490 -0.00588 0.00821 0.00000 0.00845 2.17335 A13 2.04209 -0.01176 -0.02672 0.00000 -0.02372 2.01837 A14 2.16557 -0.00077 -0.02946 0.00000 -0.02889 2.13668 A15 1.65742 0.02745 0.11748 0.00000 0.11356 1.77098 A16 1.43152 0.02497 0.07447 0.00000 0.07393 1.50546 A17 1.83201 -0.00885 -0.04122 0.00000 -0.03679 1.79522 A18 2.31317 -0.03685 -0.11743 0.00000 -0.11580 2.19738 A19 1.99800 -0.00883 -0.03377 0.00000 -0.03407 1.96393 A20 2.02446 -0.00310 -0.00704 0.00000 -0.00610 2.01836 A21 1.64027 0.01588 0.04043 0.00000 0.04112 1.68139 A22 1.91038 0.01291 0.03790 0.00000 0.03766 1.94804 A23 2.19466 -0.00715 -0.01111 0.00000 -0.01090 2.18377 A24 1.67390 -0.01115 -0.02908 0.00000 -0.02880 1.64509 A25 1.47787 -0.00303 0.00768 0.00000 0.00896 1.48683 A26 1.95153 0.00250 -0.00309 0.00000 -0.00331 1.94822 A27 1.87267 0.01048 0.02254 0.00000 0.02230 1.89497 A28 2.12020 -0.00711 -0.02488 0.00000 -0.02568 2.09452 A29 2.08010 -0.00973 -0.02614 0.00000 -0.02661 2.05349 A30 1.89889 0.00898 0.02969 0.00000 0.02875 1.92764 A31 1.82130 0.01004 0.03009 0.00000 0.02842 1.84972 A32 1.31455 -0.00306 -0.02843 0.00000 -0.02548 1.28907 A33 2.65455 -0.02091 -0.01871 0.00000 -0.01760 2.63696 A34 2.60993 -0.01519 -0.05021 0.00000 -0.04851 2.56143 A35 1.75805 0.00693 -0.01883 0.00000 -0.01911 1.73894 A36 1.55582 0.00109 0.04734 0.00000 0.04868 1.60450 A37 1.85254 0.00441 -0.01163 0.00000 -0.01298 1.83956 A38 1.28657 0.00293 -0.00213 0.00000 -0.00128 1.28529 A39 2.71557 -0.01676 -0.01111 0.00000 -0.01151 2.70406 A40 2.35703 -0.01447 -0.03887 0.00000 -0.03878 2.31825 A41 1.71506 0.01240 0.02322 0.00000 0.02425 1.73931 A42 1.55281 -0.00648 0.01636 0.00000 0.01822 1.57103 A43 1.87816 0.00566 0.00159 0.00000 0.00283 1.88098 A44 2.01282 -0.01317 -0.00158 0.00000 -0.00424 2.00858 A45 2.26123 0.00647 0.08987 0.00000 0.08968 2.35091 A46 1.95310 0.01025 -0.06359 0.00000 -0.06639 1.88672 A47 1.99976 -0.00903 0.01393 0.00000 0.01126 2.01102 A48 2.30816 0.00221 0.07166 0.00000 0.07108 2.37925 A49 1.94828 0.01039 -0.06693 0.00000 -0.06934 1.87895 D1 -3.13095 0.00024 0.00689 0.00000 0.00792 -3.12304 D2 0.13744 0.00608 0.03365 0.00000 0.03320 0.17064 D3 -0.93227 -0.00162 -0.02028 0.00000 -0.01883 -0.95109 D4 2.33613 0.00422 0.00648 0.00000 0.00645 2.34258 D5 1.23682 -0.02559 -0.08714 0.00000 -0.08350 1.15332 D6 -1.77797 -0.01975 -0.06039 0.00000 -0.05822 -1.83619 D7 -1.59257 0.00962 0.03548 0.00000 0.03656 -1.55601 D8 2.43937 0.00231 0.01979 0.00000 0.02064 2.46000 D9 0.71931 0.00727 0.03287 0.00000 0.03332 0.75263 D10 0.76084 0.00424 0.01156 0.00000 0.01119 0.77203 D11 -1.49040 -0.00308 -0.00413 0.00000 -0.00474 -1.49514 D12 3.07273 0.00188 0.00895 0.00000 0.00794 3.08067 D13 2.65415 0.00650 0.00369 0.00000 0.00343 2.65757 D14 0.40290 -0.00082 -0.01200 0.00000 -0.01250 0.39040 D15 -1.31715 0.00414 0.00107 0.00000 0.00018 -1.31697 D16 -0.94482 0.00738 0.02336 0.00000 0.03139 -0.91343 D17 2.74639 0.02415 0.07901 0.00000 0.08623 2.83262 D18 1.73160 -0.00235 -0.00813 0.00000 -0.00141 1.73019 D19 -3.09658 0.00233 -0.00752 0.00000 -0.00775 -3.10433 D20 0.59462 0.01910 0.04813 0.00000 0.04710 0.64172 D21 -0.42017 -0.00740 -0.03901 0.00000 -0.04054 -0.46071 D22 1.33703 0.00650 0.01933 0.00000 0.02053 1.35756 D23 -1.25495 0.02327 0.07498 0.00000 0.07537 -1.17958 D24 -2.26974 -0.00323 -0.01216 0.00000 -0.01227 -2.28201 D25 -0.05719 0.00000 0.00106 0.00000 0.00129 -0.05591 D26 -3.02259 0.00747 0.02424 0.00000 0.02306 -2.99953 D27 2.96343 -0.00669 -0.02467 0.00000 -0.02314 2.94029 D28 -0.00197 0.00077 -0.00149 0.00000 -0.00137 -0.00334 D29 -3.07982 0.01681 0.04428 0.00000 0.04217 -3.03765 D30 1.47530 -0.00762 -0.01872 0.00000 -0.02148 1.45382 D31 -1.16720 0.01906 0.05777 0.00000 0.05717 -1.11003 D32 -0.12578 0.01075 0.01943 0.00000 0.01878 -0.10700 D33 -1.85384 -0.01369 -0.04357 0.00000 -0.04487 -1.89871 D34 1.78683 0.01300 0.03291 0.00000 0.03379 1.82062 D35 -1.21869 0.00358 0.01439 0.00000 0.01303 -1.20565 D36 0.90787 -0.00505 -0.00991 0.00000 -0.01160 0.89627 D37 2.98865 0.01403 0.03817 0.00000 0.03657 3.02522 D38 3.01717 0.00091 0.00027 0.00000 -0.00226 3.01491 D39 -1.13946 -0.00772 -0.02403 0.00000 -0.02689 -1.16635 D40 0.94133 0.01135 0.02406 0.00000 0.02128 0.96260 D41 1.21913 -0.00725 -0.00991 0.00000 -0.00499 1.21413 D42 -2.93750 -0.01588 -0.03420 0.00000 -0.02962 -2.96712 D43 -0.85672 0.00320 0.01388 0.00000 0.01854 -0.83817 D44 1.10309 -0.00388 -0.02637 0.00000 -0.03030 1.07279 D45 -2.85747 -0.01927 -0.06606 0.00000 -0.06929 -2.92676 D46 -2.04687 0.00977 0.01645 0.00000 0.01330 -2.03356 D47 -3.09151 -0.00884 -0.02188 0.00000 -0.02533 -3.11684 D48 -0.76888 -0.02423 -0.06157 0.00000 -0.06433 -0.83320 D49 0.04172 0.00481 0.02094 0.00000 0.01827 0.05999 D50 -1.47045 0.00612 0.00658 0.00000 0.00706 -1.46338 D51 0.85219 -0.00927 -0.03311 0.00000 -0.03193 0.82025 D52 1.66279 0.01977 0.04940 0.00000 0.05066 1.71345 D53 0.17849 -0.00246 -0.00141 0.00000 -0.00102 0.17747 D54 -1.78269 -0.00245 0.00121 0.00000 0.00122 -1.78147 D55 2.04347 0.00718 0.02731 0.00000 0.02713 2.07060 D56 2.34586 -0.00398 -0.01641 0.00000 -0.01602 2.32984 D57 0.38468 -0.00398 -0.01378 0.00000 -0.01377 0.37090 D58 -2.07235 0.00566 0.01232 0.00000 0.01213 -2.06022 D59 -1.85779 -0.00026 0.00274 0.00000 0.00341 -1.85439 D60 2.46420 -0.00026 0.00536 0.00000 0.00566 2.46986 D61 0.00718 0.00938 0.03146 0.00000 0.03156 0.03874 D62 -0.10245 -0.00219 -0.00263 0.00000 -0.00183 -0.10427 D63 -1.54967 -0.00823 0.01921 0.00000 0.01812 -1.53155 D64 3.04263 -0.00775 -0.01994 0.00000 -0.02046 3.02217 D65 1.38727 0.00687 -0.01275 0.00000 -0.01148 1.37579 D66 -0.05995 0.00083 0.00909 0.00000 0.00847 -0.05148 D67 -1.75083 0.00130 -0.03006 0.00000 -0.03011 -1.78094 D68 -3.02871 0.01098 0.01771 0.00000 0.01927 -3.00943 D69 1.80726 0.00494 0.03955 0.00000 0.03922 1.84648 D70 0.11638 0.00541 0.00039 0.00000 0.00064 0.11702 D71 -2.60724 -0.00147 -0.00936 0.00000 -0.00845 -2.61569 D72 0.26129 0.01748 0.05634 0.00000 0.05803 0.31932 D73 0.07618 -0.01041 -0.03525 0.00000 -0.03476 0.04142 D74 2.94471 0.00854 0.03044 0.00000 0.03172 2.97643 D75 2.71151 -0.02403 -0.07736 0.00000 -0.07462 2.63688 D76 -0.70315 -0.00508 -0.01167 0.00000 -0.00815 -0.71129 D77 2.86042 -0.01016 -0.01764 0.00000 -0.01969 2.84073 D78 0.10520 -0.02344 -0.07293 0.00000 -0.07516 0.03004 D79 -0.28928 0.00309 0.02362 0.00000 0.02289 -0.26640 D80 -3.04451 -0.01019 -0.03167 0.00000 -0.03258 -3.07709 D81 -2.65332 0.01753 0.05791 0.00000 0.05522 -2.59810 D82 0.87464 0.00425 0.00262 0.00000 -0.00025 0.87439 D83 0.36094 -0.01029 -0.05567 0.00000 -0.05353 0.30741 D84 -3.09914 0.00087 0.02713 0.00000 0.01953 -3.07960 D85 -0.25812 0.01166 0.04871 0.00000 0.04767 -0.21045 D86 3.09991 -0.00275 -0.02824 0.00000 -0.01955 3.08035 Item Value Threshold Converged? Maximum Force 0.108610 0.000450 NO RMS Force 0.018053 0.000300 NO Maximum Displacement 0.461106 0.001800 NO RMS Displacement 0.109170 0.001200 NO Predicted change in Energy=-2.149013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194325 1.354819 -0.045526 2 6 0 1.487417 0.665490 -0.428368 3 6 0 1.523906 -0.644920 -0.404484 4 6 0 0.243345 -1.339125 0.092824 5 1 0 0.135630 2.468338 -0.076098 6 1 0 2.430332 1.213621 -0.588626 7 1 0 2.494113 -1.150918 -0.548477 8 1 0 0.312316 -2.496468 0.216655 9 6 0 -1.234100 1.001860 -0.781999 10 1 0 -1.410016 1.609322 -1.653613 11 1 0 -2.099256 0.973701 -0.135246 12 6 0 -0.916948 -1.601090 -0.796267 13 1 0 -0.614621 -2.108236 -1.712150 14 1 0 -1.651616 -2.208707 -0.244520 15 6 0 0.013856 0.952191 1.694001 16 6 0 0.158859 -0.756086 1.801561 17 1 0 -0.705053 1.880177 1.492599 18 1 0 -0.631536 -1.643787 1.710235 19 8 0 0.395608 0.245686 4.119624 20 6 0 0.165544 -0.926186 3.402074 21 6 0 0.159977 1.334140 3.253647 22 8 0 0.300228 2.412431 3.936409 23 8 0 0.305156 -1.918330 4.203612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514539 0.000000 3 C 2.428084 1.311136 0.000000 4 C 2.697940 2.416162 1.539179 0.000000 5 H 1.115484 2.280720 3.424548 3.812731 0.000000 6 H 2.305347 1.102370 2.075980 3.429840 2.665082 7 H 3.438125 2.080193 1.103661 2.347902 4.345642 8 H 3.862004 3.434370 2.298259 1.165990 4.976567 9 C 1.645409 2.764933 3.234347 2.903165 2.127208 10 H 2.285744 3.284381 3.905104 3.804864 2.369701 11 H 2.326761 3.611805 3.977402 3.299843 2.689267 12 C 3.245911 3.324711 2.650571 1.485055 4.264600 13 H 3.927439 3.709477 2.902514 2.141394 4.917782 14 H 4.018185 4.260086 3.543297 2.112072 5.009727 15 C 1.794612 2.599621 3.038857 2.804739 2.333834 16 C 2.805158 2.959481 2.596603 1.807445 3.731361 17 H 1.857609 3.157927 3.865656 3.636308 1.874431 18 H 3.571608 3.794252 3.180519 1.863935 4.548528 19 O 4.314993 4.696010 4.746976 4.330118 4.755192 20 C 4.133977 4.353513 4.051437 3.335822 4.860182 21 C 3.299417 3.970696 4.377089 4.140544 3.517698 22 O 4.121355 4.848969 5.448682 5.371272 4.016271 23 O 5.364790 5.434070 4.933708 4.151853 6.130866 6 7 8 9 10 6 H 0.000000 7 H 2.365740 0.000000 8 H 4.347325 2.675101 0.000000 9 C 3.675636 4.311445 3.953101 0.000000 10 H 4.004878 4.907390 4.829269 1.076880 0.000000 11 H 4.558540 5.077776 4.240470 1.080545 1.784519 12 C 4.378356 3.449549 1.827239 2.622238 3.359301 13 H 4.644221 3.454681 2.174908 3.304789 3.802147 14 H 5.337887 4.289332 2.037772 3.281911 4.076918 15 C 3.334380 3.950120 3.763625 2.773163 3.696722 16 C 3.840877 3.336463 2.358900 3.421328 4.471549 17 H 3.821836 4.856767 4.670984 2.495020 3.235582 18 H 4.777508 3.887721 1.961811 3.684258 4.743862 19 O 5.219638 5.305222 4.770692 5.220502 6.200810 20 C 5.062977 4.591252 3.554465 4.814855 5.871215 21 C 4.464538 5.106844 4.890816 4.282557 5.159632 22 O 5.142998 6.133905 6.159059 5.158221 5.900701 23 O 6.106640 5.287987 4.028663 5.979393 7.049343 11 12 13 14 15 11 H 0.000000 12 C 2.909355 0.000000 13 H 3.766843 1.089697 0.000000 14 H 3.215593 1.101527 1.799831 0.000000 15 C 2.794968 3.686065 4.622019 4.064841 0.000000 16 C 3.441288 2.936002 3.843533 3.094249 1.717790 17 H 2.327097 4.171694 5.117229 4.542305 1.191029 18 H 3.522960 2.523061 3.453797 2.276129 2.675051 19 O 4.985806 5.412889 6.369544 5.409336 2.555099 20 C 4.609937 4.387865 5.306712 4.271367 2.543389 21 C 4.088844 5.116361 6.091724 5.298189 1.612369 22 O 4.940227 6.323614 7.292434 6.530297 2.691228 23 O 5.742015 5.156838 5.989850 4.868178 3.823990 16 17 18 19 20 16 C 0.000000 17 H 2.791358 0.000000 18 H 1.192090 3.531443 0.000000 19 O 2.536338 3.283942 3.229595 0.000000 20 C 1.609541 3.504241 2.003149 1.393230 0.000000 21 C 2.545112 2.036596 3.446253 1.410734 2.265201 22 O 3.823226 2.695569 4.719845 2.176568 3.383787 23 O 2.672464 4.774806 2.677629 2.167533 1.283084 21 22 23 21 C 0.000000 22 O 1.283957 0.000000 23 O 3.391471 4.338999 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 -1.399416 -1.482990 0.093179 2 6 0 -1.790420 -0.841422 1.408220 3 6 0 -1.921270 0.462531 1.448984 4 6 0 -1.581368 1.208286 0.146145 5 1 0 -1.299929 -2.592313 0.031455 6 1 0 -1.832145 -1.402637 2.356122 7 1 0 -2.071291 0.949894 2.427779 8 1 0 -1.593075 2.372286 0.213219 9 6 0 -2.249934 -1.223813 -1.291312 10 1 0 -3.051068 -1.931481 -1.421920 11 1 0 -1.659562 -1.120527 -2.190406 12 6 0 -2.557620 1.359490 -0.962664 13 1 0 -3.509571 1.754234 -0.608536 14 1 0 -2.123494 2.027022 -1.723780 15 6 0 0.267042 -0.875776 -0.180396 16 6 0 0.177563 0.833437 -0.034146 17 1 0 0.138840 -1.822808 -0.891201 18 1 0 -0.062317 1.702068 -0.814540 19 8 0 2.608155 0.116404 0.071200 20 6 0 1.744243 1.193603 -0.114247 21 6 0 1.866792 -1.068270 -0.121410 22 8 0 2.680118 -2.056919 -0.023337 23 8 0 2.427969 2.274739 -0.014402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1685076 0.6184601 0.4856707 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 442.2006730255 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.007951 0.023179 0.014439 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.404309227739 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0088 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 -0.007933426 -0.029333853 0.008455333 2 6 -0.039969646 0.057632215 0.002835415 3 6 -0.044539653 -0.055306423 0.020930431 4 6 0.090757313 -0.025713339 0.013807577 5 1 0.016865505 0.000127497 -0.002619726 6 1 -0.008762337 0.010580674 -0.002230220 7 1 -0.011152139 -0.011209975 -0.000081494 8 1 0.031731971 0.011984342 0.015044097 9 6 0.081329439 -0.041906495 0.054034228 10 1 0.007348418 -0.006743711 -0.019655379 11 1 -0.002989507 -0.008997299 0.010245986 12 6 0.010221083 0.073670194 0.037514720 13 1 -0.001631026 0.014519707 -0.017311317 14 1 -0.020730716 0.015207516 -0.004432301 15 6 -0.041623722 -0.033110634 0.014938081 16 6 -0.108064293 0.044838047 0.003733873 17 1 -0.020906857 -0.047666401 0.021912764 18 1 -0.014001543 0.041791389 0.012871898 19 8 -0.037514030 0.005021867 -0.056954020 20 6 0.096016091 -0.072278598 0.024973521 21 6 0.077501902 0.071646311 0.018261284 22 8 -0.024849832 -0.082808954 -0.074310332 23 8 -0.027102993 0.068055925 -0.081964421 ------------------------------------------------------------------- Cartesian Forces: Max 0.108064293 RMS 0.041886116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111774486 RMS 0.023936309 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00996 0.01208 0.01722 0.02213 Eigenvalues --- 0.02295 0.02375 0.02513 0.02655 0.02774 Eigenvalues --- 0.02930 0.02978 0.03181 0.03207 0.03526 Eigenvalues --- 0.04031 0.04303 0.04658 0.04875 0.05130 Eigenvalues --- 0.05233 0.05395 0.05757 0.06192 0.06711 Eigenvalues --- 0.06901 0.06986 0.07793 0.08457 0.10324 Eigenvalues --- 0.10844 0.13647 0.13756 0.14967 0.15616 Eigenvalues --- 0.15748 0.16284 0.16758 0.19261 0.21498 Eigenvalues --- 0.22808 0.23263 0.24352 0.25824 0.31003 Eigenvalues --- 0.31012 0.31013 0.31271 0.32083 0.33562 Eigenvalues --- 0.33684 0.33685 0.33752 0.34748 0.36584 Eigenvalues --- 0.40771 0.42146 0.42939 0.50235 0.55201 Eigenvalues --- 0.61521 0.96957 1.00296 RFO step: Lambda=-1.88703957D-01 EMin= 6.67150977D-03 Quartic linear search produced a step of -0.06295. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.07353301 RMS(Int)= 0.00298166 Iteration 2 RMS(Cart)= 0.00404314 RMS(Int)= 0.00057787 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00057785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86206 -0.05336 -0.00880 -0.05030 -0.05919 2.80287 R2 2.10796 -0.00069 -0.00071 -0.00091 -0.00161 2.10635 R3 3.10937 -0.08784 0.01506 -0.24172 -0.22624 2.88313 R4 3.39133 -0.04427 -0.00069 -0.09759 -0.09851 3.29281 R5 2.47769 0.04332 0.00651 0.02470 0.03069 2.50838 R6 2.08318 -0.00191 -0.00012 -0.00256 -0.00268 2.08050 R7 2.90863 -0.06322 -0.01103 -0.06118 -0.07255 2.83608 R8 2.08562 -0.00465 -0.00018 -0.00608 -0.00627 2.07935 R9 2.20340 -0.00842 -0.00318 -0.00800 -0.01118 2.19222 R10 2.80635 -0.01407 0.00636 -0.04381 -0.03782 2.76852 R11 3.41558 -0.05581 0.00016 -0.12306 -0.12269 3.29289 R12 2.03501 0.01090 0.00239 0.00974 0.01212 2.04713 R13 2.04193 0.00876 0.00221 0.00745 0.00966 2.05159 R14 4.95531 -0.07429 0.01111 -0.23311 -0.22146 4.73385 R15 2.05923 0.00734 0.00176 0.00689 0.00864 2.06787 R16 2.08158 0.00322 0.00118 0.00243 0.00360 2.08519 R17 3.24615 -0.07714 0.00619 -0.17763 -0.17088 3.07528 R18 2.25072 -0.02823 -0.00493 -0.03290 -0.03783 2.21289 R19 3.04694 -0.08302 -0.01512 -0.08432 -0.09916 2.94778 R20 2.25272 -0.02282 -0.00498 -0.02562 -0.03061 2.22212 R21 3.04159 -0.08269 -0.01356 -0.08549 -0.09905 2.94254 R22 2.63282 -0.01399 0.00079 -0.01871 -0.01853 2.61429 R23 2.66590 -0.02516 -0.00005 -0.03110 -0.03155 2.63436 R24 2.42468 -0.10678 -0.00327 -0.06431 -0.06758 2.35710 R25 2.42633 -0.11177 -0.00331 -0.06754 -0.07085 2.35548 A1 2.08557 -0.00864 0.00063 -0.02085 -0.02040 2.06517 A2 2.12989 0.00283 0.00082 -0.00016 0.00065 2.13055 A3 1.80160 0.00967 -0.00632 0.02881 0.02223 1.82383 A4 1.72763 0.00499 0.00000 0.01241 0.01259 1.74022 A5 1.81856 0.00898 -0.00133 0.02190 0.02092 1.83948 A6 1.87384 -0.01895 0.00677 -0.04375 -0.03656 1.83728 A7 2.06468 -0.00829 0.00084 -0.01795 -0.01748 2.04719 A8 2.14210 -0.00917 -0.00018 -0.01631 -0.01625 2.12584 A9 2.06667 0.01697 -0.00047 0.03315 0.03283 2.09950 A10 2.01917 -0.00628 0.00137 -0.01798 -0.01719 2.00198 A11 2.07180 0.01691 -0.00058 0.03592 0.03571 2.10751 A12 2.17335 -0.01140 -0.00053 -0.01930 -0.01959 2.15376 A13 2.01837 -0.01228 0.00149 -0.03160 -0.03057 1.98780 A14 2.13668 0.00254 0.00182 -0.00768 -0.00672 2.12996 A15 1.77098 0.01187 -0.00715 0.03474 0.02773 1.79871 A16 1.50546 0.02240 -0.00465 0.07277 0.06915 1.57461 A17 1.79522 -0.00212 0.00232 -0.01049 -0.00706 1.78816 A18 2.19738 -0.02396 0.00729 -0.05878 -0.05208 2.14530 A19 1.96393 -0.00492 0.00214 -0.01635 -0.01440 1.94953 A20 2.01836 -0.00235 0.00038 -0.00656 -0.00573 2.01263 A21 1.68139 0.01766 -0.00259 0.04957 0.04828 1.72968 A22 1.94804 0.01032 -0.00237 0.02880 0.02618 1.97422 A23 2.18377 -0.01035 0.00069 -0.02917 -0.02888 2.15488 A24 1.64509 -0.01161 0.00181 -0.02892 -0.02754 1.61755 A25 1.48683 -0.00444 -0.00056 0.00053 0.00023 1.48707 A26 1.94822 0.00409 0.00021 0.00955 0.00970 1.95792 A27 1.89497 0.01141 -0.00140 0.03110 0.02949 1.92446 A28 2.09452 -0.00508 0.00162 -0.02389 -0.02245 2.07207 A29 2.05349 -0.01088 0.00168 -0.03254 -0.03110 2.02239 A30 1.92764 0.00678 -0.00181 0.02308 0.02012 1.94775 A31 1.84972 0.00615 -0.00179 0.01704 0.01533 1.86505 A32 1.28907 0.00438 0.00160 0.01316 0.01736 1.30644 A33 2.63696 -0.02653 0.00111 -0.05956 -0.05969 2.57727 A34 2.56143 -0.01472 0.00305 -0.05509 -0.05261 2.50881 A35 1.73894 0.01593 0.00120 0.02990 0.03152 1.77046 A36 1.60450 -0.00823 -0.00306 -0.00694 -0.00878 1.59572 A37 1.83956 0.01123 0.00082 0.01910 0.02058 1.86014 A38 1.28529 0.00422 0.00008 0.01735 0.01958 1.30487 A39 2.70406 -0.02492 0.00072 -0.04658 -0.04732 2.65674 A40 2.31825 -0.01503 0.00244 -0.05466 -0.05254 2.26571 A41 1.73931 0.01351 -0.00153 0.02688 0.02584 1.76514 A42 1.57103 -0.01161 -0.00115 -0.01639 -0.01650 1.55453 A43 1.88098 0.01038 -0.00018 0.00484 0.00346 1.88445 A44 2.00858 -0.02031 0.00027 -0.02782 -0.02749 1.98109 A45 2.35091 -0.01302 -0.00565 -0.01628 -0.02204 2.32888 A46 1.88672 0.03441 0.00418 0.05196 0.05628 1.94299 A47 2.01102 -0.01880 -0.00071 -0.02790 -0.02859 1.98243 A48 2.37925 -0.01275 -0.00447 -0.01653 -0.02137 2.35788 A49 1.87895 0.03324 0.00436 0.05153 0.05576 1.93470 D1 -3.12304 -0.00159 -0.00050 -0.00120 -0.00175 -3.12478 D2 0.17064 0.00078 -0.00209 0.00453 0.00214 0.17277 D3 -0.95109 -0.00024 0.00119 -0.00515 -0.00392 -0.95502 D4 2.34258 0.00213 -0.00041 0.00058 -0.00004 2.34254 D5 1.15332 -0.01551 0.00526 -0.03908 -0.03345 1.11987 D6 -1.83619 -0.01314 0.00366 -0.03335 -0.02957 -1.86576 D7 -1.55601 0.00893 -0.00230 0.02963 0.02733 -1.52868 D8 2.46000 0.00092 -0.00130 0.00980 0.00869 2.46869 D9 0.75263 0.00556 -0.00210 0.01868 0.01676 0.76939 D10 0.77203 0.00391 -0.00070 0.01222 0.01139 0.78342 D11 -1.49514 -0.00410 0.00030 -0.00762 -0.00725 -1.50239 D12 3.08067 0.00053 -0.00050 0.00126 0.00081 3.08149 D13 2.65757 0.01044 -0.00022 0.02889 0.02857 2.68615 D14 0.39040 0.00243 0.00079 0.00906 0.00993 0.40033 D15 -1.31697 0.00706 -0.00001 0.01794 0.01799 -1.29897 D16 -0.91343 0.00325 -0.00198 0.00948 0.00740 -0.90603 D17 2.83262 0.01883 -0.00543 0.06752 0.06147 2.89409 D18 1.73019 -0.00376 0.00009 -0.01824 -0.01777 1.71242 D19 -3.10433 0.00419 0.00049 0.00904 0.00937 -3.09496 D20 0.64172 0.01978 -0.00296 0.06708 0.06344 0.70516 D21 -0.46071 -0.00281 0.00255 -0.01868 -0.01581 -0.47651 D22 1.35756 0.00168 -0.00129 0.00180 0.00053 1.35808 D23 -1.17958 0.01726 -0.00474 0.05984 0.05460 -1.12498 D24 -2.28201 -0.00532 0.00077 -0.02592 -0.02465 -2.30666 D25 -0.05591 0.00012 -0.00008 0.00017 -0.00014 -0.05605 D26 -2.99953 0.00556 -0.00145 0.00974 0.00807 -2.99146 D27 2.94029 -0.00435 0.00146 -0.00947 -0.00823 2.93205 D28 -0.00334 0.00109 0.00009 0.00011 -0.00002 -0.00336 D29 -3.03765 0.01378 -0.00265 0.03534 0.03206 -3.00559 D30 1.45382 -0.00862 0.00135 -0.03360 -0.03304 1.42079 D31 -1.11003 0.01341 -0.00360 0.03091 0.02735 -1.08268 D32 -0.10700 0.01164 -0.00118 0.03218 0.03067 -0.07633 D33 -1.89871 -0.01076 0.00282 -0.03676 -0.03443 -1.93314 D34 1.82062 0.01127 -0.00213 0.02775 0.02596 1.84658 D35 -1.20565 0.00118 -0.00082 0.01254 0.01153 -1.19412 D36 0.89627 -0.00560 0.00073 -0.01186 -0.01146 0.88481 D37 3.02522 0.01326 -0.00230 0.04428 0.04207 3.06729 D38 3.01491 0.00006 0.00014 0.00307 0.00250 3.01741 D39 -1.16635 -0.00672 0.00169 -0.02132 -0.02050 -1.18684 D40 0.96260 0.01214 -0.00134 0.03481 0.03303 0.99564 D41 1.21413 -0.01118 0.00031 -0.03090 -0.02989 1.18424 D42 -2.96712 -0.01796 0.00186 -0.05530 -0.05289 -3.02001 D43 -0.83817 0.00090 -0.00117 0.00084 0.00064 -0.83753 D44 1.07279 0.00182 0.00191 0.00335 0.00522 1.07801 D45 -2.92676 -0.01515 0.00436 -0.05489 -0.04986 -2.97662 D46 -2.03356 0.01302 -0.00084 0.04276 0.04153 -1.99203 D47 -3.11684 -0.00781 0.00159 -0.02169 -0.02027 -3.13711 D48 -0.83320 -0.02478 0.00405 -0.07992 -0.07536 -0.90856 D49 0.05999 0.00339 -0.00115 0.01773 0.01603 0.07603 D50 -1.46338 0.01209 -0.00044 0.04576 0.04523 -1.41815 D51 0.82025 -0.00488 0.00201 -0.01247 -0.00986 0.81040 D52 1.71345 0.02329 -0.00319 0.08518 0.08153 1.79498 D53 0.17747 -0.00405 0.00006 -0.00855 -0.00824 0.16923 D54 -1.78147 -0.00545 -0.00008 -0.01650 -0.01640 -1.79787 D55 2.07060 0.00560 -0.00171 0.02413 0.02228 2.09288 D56 2.32984 -0.00075 0.00101 -0.00280 -0.00169 2.32815 D57 0.37090 -0.00215 0.00087 -0.01076 -0.00985 0.36105 D58 -2.06022 0.00890 -0.00076 0.02988 0.02883 -2.03139 D59 -1.85439 -0.00224 -0.00021 -0.00409 -0.00391 -1.85830 D60 2.46986 -0.00363 -0.00036 -0.01204 -0.01208 2.45778 D61 0.03874 0.00742 -0.00199 0.02859 0.02660 0.06534 D62 -0.10427 -0.00198 0.00011 -0.00556 -0.00536 -0.10964 D63 -1.53155 -0.01567 -0.00114 -0.03859 -0.03986 -1.57141 D64 3.02217 -0.00764 0.00129 -0.02407 -0.02418 2.99799 D65 1.37579 0.01311 0.00072 0.03598 0.03690 1.41269 D66 -0.05148 -0.00057 -0.00053 0.00295 0.00240 -0.04908 D67 -1.78094 0.00746 0.00190 0.01747 0.01808 -1.76286 D68 -3.00943 0.01335 -0.00121 0.03392 0.03433 -2.97510 D69 1.84648 -0.00034 -0.00247 0.00089 -0.00017 1.84631 D70 0.11702 0.00769 -0.00004 0.01541 0.01551 0.13253 D71 -2.61569 -0.00116 0.00053 -0.00149 -0.00094 -2.61662 D72 0.31932 0.01478 -0.00365 0.05602 0.05197 0.37129 D73 0.04142 -0.00844 0.00219 -0.02842 -0.02605 0.01537 D74 2.97643 0.00750 -0.00200 0.02908 0.02686 3.00329 D75 2.63688 -0.02187 0.00470 -0.07980 -0.07513 2.56176 D76 -0.71129 -0.00593 0.00051 -0.02229 -0.02222 -0.73351 D77 2.84073 -0.01037 0.00124 -0.03180 -0.02990 2.81083 D78 0.03004 -0.02096 0.00473 -0.07494 -0.06985 -0.03981 D79 -0.26640 0.00056 -0.00144 0.00672 0.00552 -0.26088 D80 -3.07709 -0.01003 0.00205 -0.03642 -0.03443 -3.11152 D81 -2.59810 0.01654 -0.00348 0.06236 0.05951 -2.53858 D82 0.87439 0.00595 0.00002 0.01922 0.01957 0.89396 D83 0.30741 -0.00478 0.00337 -0.02714 -0.02429 0.28313 D84 -3.07960 -0.00311 -0.00123 -0.00397 -0.00439 -3.08399 D85 -0.21045 0.00790 -0.00300 0.03358 0.03051 -0.17995 D86 3.08035 0.00006 0.00123 -0.00260 -0.00282 3.07753 Item Value Threshold Converged? Maximum Force 0.111774 0.000450 NO RMS Force 0.023936 0.000300 NO Maximum Displacement 0.331579 0.001800 NO RMS Displacement 0.076056 0.001200 NO Predicted change in Energy=-1.228056D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189577 1.316144 -0.015403 2 6 0 1.465844 0.672145 -0.410793 3 6 0 1.513574 -0.654020 -0.380143 4 6 0 0.267024 -1.314884 0.131463 5 1 0 0.125294 2.428365 -0.050530 6 1 0 2.383307 1.257129 -0.578575 7 1 0 2.465785 -1.186220 -0.524431 8 1 0 0.372217 -2.459605 0.287406 9 6 0 -1.137069 0.960675 -0.679762 10 1 0 -1.314748 1.559200 -1.565046 11 1 0 -1.993533 0.920026 -0.013832 12 6 0 -0.903368 -1.533082 -0.722299 13 1 0 -0.641053 -2.020621 -1.666187 14 1 0 -1.676199 -2.098577 -0.174109 15 6 0 -0.010295 0.894051 1.663326 16 6 0 0.149575 -0.722193 1.765877 17 1 0 -0.778579 1.756648 1.471145 18 1 0 -0.665168 -1.566111 1.683892 19 8 0 0.380243 0.244285 4.017478 20 6 0 0.167975 -0.925210 3.309601 21 6 0 0.149301 1.316104 3.156537 22 8 0 0.254011 2.401186 3.760945 23 8 0 0.293750 -1.927511 4.041306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483215 0.000000 3 C 2.401573 1.327377 0.000000 4 C 2.636262 2.383169 1.500789 0.000000 5 H 1.114630 2.238565 3.396625 3.750349 0.000000 6 H 2.265634 1.100952 2.109100 3.405592 2.597931 7 H 3.420827 2.113366 1.100346 2.298108 4.332171 8 H 3.792273 3.389891 2.237958 1.160073 4.905855 9 C 1.525686 2.632632 3.118160 2.794232 2.035584 10 H 2.173353 3.138608 3.781765 3.693305 2.263388 11 H 2.218757 3.490890 3.861555 3.182146 2.601127 12 C 3.132463 3.251650 2.594500 1.465039 4.147587 13 H 3.814320 3.642255 2.857259 2.134061 4.794904 14 H 3.894436 4.195874 3.507684 2.117467 4.873792 15 C 1.742482 2.555425 2.982359 2.702388 2.304301 16 C 2.707282 2.900799 2.543726 1.742522 3.636748 17 H 1.827893 3.123343 3.806908 3.510319 1.893062 18 H 3.453345 3.733458 3.136729 1.828150 4.425934 19 O 4.177244 4.579430 4.629304 4.188667 4.624272 20 C 4.009961 4.251746 3.936800 3.203469 4.747501 21 C 3.172196 3.856658 4.272087 4.010863 3.394552 22 O 3.929666 4.675631 5.298056 5.194467 3.813745 23 O 5.195098 5.287079 4.760143 3.957638 5.978725 6 7 8 9 10 6 H 0.000000 7 H 2.445341 0.000000 8 H 4.313759 2.581398 0.000000 9 C 3.534284 4.196884 3.861564 0.000000 10 H 3.839268 4.786715 4.735844 1.083296 0.000000 11 H 4.425980 4.958074 4.136353 1.085655 1.809850 12 C 4.313718 3.392735 1.872182 2.505045 3.231356 13 H 4.590566 3.413542 2.244092 3.179181 3.644066 14 H 5.282419 4.255720 2.130574 3.147280 3.929973 15 C 3.299587 3.904456 3.645062 2.600792 3.544913 16 C 3.795224 3.290237 2.292170 3.235529 4.294652 17 H 3.801104 4.813386 4.527953 2.321312 3.089485 18 H 4.731030 3.850178 1.955677 3.492020 4.554682 19 O 5.114863 5.198535 4.607008 4.987937 5.980516 20 C 4.978777 4.477484 3.395548 4.601600 5.668593 21 C 4.352622 5.017693 4.747376 4.061806 4.949332 22 O 4.967313 6.010480 5.975511 4.871350 5.615704 23 O 5.987611 5.110108 3.792235 5.716411 6.795263 11 12 13 14 15 11 H 0.000000 12 C 2.776351 0.000000 13 H 3.634128 1.094270 0.000000 14 H 3.039466 1.103434 1.817664 0.000000 15 C 2.597454 3.518489 4.469768 3.886802 0.000000 16 C 3.233753 2.820860 3.753674 2.998571 1.627366 17 H 2.093134 3.955894 4.912182 4.286647 1.171011 18 H 3.290547 2.418179 3.380857 2.181254 2.545915 19 O 4.726828 5.222277 6.202975 5.223730 2.473206 20 C 4.372896 4.215864 5.158771 4.112664 2.460023 21 C 3.847058 4.926596 5.917522 5.107416 1.559897 22 O 4.636187 6.075975 7.057428 6.281579 2.596405 23 O 5.457497 4.927535 5.784290 4.656145 3.702492 16 17 18 19 20 16 C 0.000000 17 H 2.663266 0.000000 18 H 1.175894 3.331494 0.000000 19 O 2.461096 3.180239 3.133056 0.000000 20 C 1.557126 3.386480 1.935926 1.383425 0.000000 21 C 2.467507 1.973724 3.337545 1.394041 2.246612 22 O 3.707654 2.593233 4.571487 2.175768 3.357979 23 O 2.578984 4.618295 2.570513 2.173648 1.247325 21 22 23 21 C 0.000000 22 O 1.246466 0.000000 23 O 3.365222 4.337949 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 -1.340074 -1.444084 0.074233 2 6 0 -1.756040 -0.847959 1.367112 3 6 0 -1.885654 0.472206 1.415027 4 6 0 -1.512629 1.185480 0.148355 5 1 0 -1.241753 -2.552522 0.010223 6 1 0 -1.811538 -1.445282 2.290269 7 1 0 -2.052883 0.986706 2.373195 8 1 0 -1.493367 2.341100 0.248066 9 6 0 -2.099228 -1.177870 -1.222122 10 1 0 -2.911544 -1.880763 -1.362171 11 1 0 -1.480642 -1.059710 -2.106450 12 6 0 -2.436108 1.292961 -0.983887 13 1 0 -3.420361 1.662641 -0.680555 14 1 0 -1.994815 1.917996 -1.778971 15 6 0 0.264354 -0.820943 -0.197329 16 6 0 0.175402 0.796369 -0.040138 17 1 0 0.146218 -1.703703 -0.957622 18 1 0 -0.043995 1.620602 -0.849602 19 8 0 2.536042 0.113083 0.092118 20 6 0 1.682104 1.186484 -0.088068 21 6 0 1.803414 -1.056803 -0.102747 22 8 0 2.539822 -2.059503 -0.025461 23 8 0 2.290566 2.271156 0.007219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086007 0.6709467 0.5200360 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 450.7468968238 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000003 0.004395 -0.000882 Ang= 0.51 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) = 0.273625514194 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0059 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 0.007712639 -0.012149636 0.032980540 2 6 -0.013235072 0.027827600 -0.002901362 3 6 -0.022272217 -0.022525274 0.012043070 4 6 0.081068073 -0.037368742 0.037486899 5 1 0.018779342 0.007929848 -0.000292416 6 1 -0.006555611 0.006445761 -0.003006853 7 1 -0.007788287 -0.007366444 -0.001452334 8 1 0.026130630 0.007931416 0.010064927 9 6 0.039179332 -0.056839055 0.024710934 10 1 0.000467584 -0.010245500 -0.018900795 11 1 -0.006952937 -0.007596689 0.004209650 12 6 -0.001062817 0.076121934 0.021642634 13 1 -0.003283975 0.014329840 -0.012799622 14 1 -0.015984497 0.015256036 -0.005352402 15 6 -0.032695546 -0.025763433 -0.003522314 16 6 -0.105581420 0.037403691 -0.019818832 17 1 -0.026189438 -0.038550245 0.022000312 18 1 -0.021712645 0.032917761 0.011869824 19 8 -0.029358643 0.002837685 -0.023958944 20 6 0.088748815 -0.048142384 -0.003946287 21 6 0.065254367 0.043487329 -0.011402609 22 8 -0.015123615 -0.032999583 -0.033017641 23 8 -0.019544063 0.027058085 -0.036636379 ------------------------------------------------------------------- Cartesian Forces: Max 0.105581420 RMS 0.031669756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075488776 RMS 0.015822800 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.31D-01 DEPred=-1.23D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 8.4853D-01 1.7113D+00 Trust test= 1.06D+00 RLast= 5.70D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.00981 0.01166 0.01817 0.02246 Eigenvalues --- 0.02359 0.02433 0.02480 0.02603 0.02756 Eigenvalues --- 0.02891 0.03035 0.03161 0.03285 0.03305 Eigenvalues --- 0.04078 0.04421 0.04740 0.04876 0.05185 Eigenvalues --- 0.05303 0.05419 0.05833 0.06134 0.06691 Eigenvalues --- 0.06831 0.07176 0.07713 0.08675 0.10119 Eigenvalues --- 0.12643 0.13506 0.14305 0.15135 0.15529 Eigenvalues --- 0.15762 0.16222 0.16362 0.19380 0.21420 Eigenvalues --- 0.22731 0.23663 0.24389 0.24771 0.30381 Eigenvalues --- 0.31012 0.31013 0.31043 0.32195 0.33585 Eigenvalues --- 0.33684 0.33688 0.33882 0.34736 0.36216 Eigenvalues --- 0.36606 0.42118 0.45910 0.50266 0.55185 Eigenvalues --- 0.61857 0.96952 1.00155 RFO step: Lambda=-8.56400976D-02 EMin= 6.42189704D-03 Quartic linear search produced a step of 1.27157. Iteration 1 RMS(Cart)= 0.10544770 RMS(Int)= 0.03864301 Iteration 2 RMS(Cart)= 0.03308404 RMS(Int)= 0.01686044 Iteration 3 RMS(Cart)= 0.02169742 RMS(Int)= 0.00524434 Iteration 4 RMS(Cart)= 0.00017059 RMS(Int)= 0.00524338 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00524338 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00524338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80287 -0.02213 -0.07527 0.01698 -0.05719 2.74568 R2 2.10635 0.00684 -0.00205 0.03273 0.03068 2.13702 R3 2.88313 -0.02730 -0.28768 0.25333 -0.03520 2.84792 R4 3.29281 -0.03294 -0.12526 -0.06355 -0.19116 3.10166 R5 2.50838 0.02115 0.03903 -0.01043 0.02831 2.53669 R6 2.08050 -0.00158 -0.00341 -0.00256 -0.00597 2.07453 R7 2.83608 -0.03139 -0.09225 0.00883 -0.08454 2.75154 R8 2.07935 -0.00299 -0.00797 -0.00257 -0.01053 2.06882 R9 2.19222 -0.00410 -0.01422 0.00532 -0.00890 2.18332 R10 2.76852 0.00499 -0.04810 0.07502 0.02739 2.79592 R11 3.29289 -0.04768 -0.15600 -0.12236 -0.27462 3.01827 R12 2.04713 0.00971 0.01542 0.01582 0.03123 2.07836 R13 2.05159 0.00835 0.01228 0.01487 0.02715 2.07874 R14 4.73385 -0.07549 -0.28161 -0.38915 -0.67241 4.06144 R15 2.06787 0.00387 0.01099 -0.00209 0.00890 2.07677 R16 2.08519 0.00072 0.00458 -0.00611 -0.00153 2.08366 R17 3.07528 -0.05722 -0.21728 -0.12864 -0.33941 2.73586 R18 2.21289 -0.01483 -0.04810 0.00427 -0.04383 2.16906 R19 2.94778 -0.05144 -0.12609 -0.01921 -0.14337 2.80440 R20 2.22212 -0.00941 -0.03892 0.01601 -0.02291 2.19921 R21 2.94254 -0.05073 -0.12595 -0.01898 -0.14349 2.79905 R22 2.61429 0.00551 -0.02356 0.04417 0.01578 2.63008 R23 2.63436 -0.00091 -0.04011 0.04042 -0.00347 2.63088 R24 2.35710 -0.04521 -0.08593 0.00488 -0.08105 2.27605 R25 2.35548 -0.04601 -0.09009 0.00721 -0.08288 2.27260 A1 2.06517 -0.00883 -0.02594 -0.03871 -0.06503 2.00013 A2 2.13055 -0.00209 0.00083 -0.04602 -0.04336 2.08718 A3 1.82383 0.00714 0.02827 0.01741 0.03972 1.86355 A4 1.74022 0.00865 0.01602 0.07031 0.08583 1.82605 A5 1.83948 0.00706 0.02660 0.01747 0.04709 1.88656 A6 1.83728 -0.01165 -0.04649 -0.01323 -0.05621 1.78106 A7 2.04719 -0.00783 -0.02223 -0.02581 -0.04804 1.99916 A8 2.12584 -0.00440 -0.02067 0.00775 -0.01274 2.11311 A9 2.09950 0.01195 0.04175 0.01941 0.06097 2.16047 A10 2.00198 -0.00496 -0.02186 -0.00696 -0.03072 1.97126 A11 2.10751 0.01140 0.04541 0.01169 0.05844 2.16595 A12 2.15376 -0.00690 -0.02491 -0.00359 -0.02777 2.12598 A13 1.98780 -0.01013 -0.03887 -0.02499 -0.06379 1.92402 A14 2.12996 -0.00142 -0.00854 -0.02499 -0.03938 2.09058 A15 1.79871 0.00929 0.03526 0.02535 0.05801 1.85672 A16 1.57461 0.01975 0.08793 0.05830 0.15094 1.72555 A17 1.78816 0.00074 -0.00898 0.01504 0.01276 1.80093 A18 2.14530 -0.01789 -0.06622 -0.03979 -0.10693 2.03837 A19 1.94953 0.00074 -0.01831 0.04000 0.02425 1.97379 A20 2.01263 0.00078 -0.00728 0.02968 0.02537 2.03799 A21 1.72968 0.01289 0.06140 0.02229 0.08425 1.81393 A22 1.97422 0.00544 0.03328 -0.00792 0.01779 1.99201 A23 2.15488 -0.01124 -0.03673 -0.05867 -0.09701 2.05787 A24 1.61755 -0.01009 -0.03502 -0.03482 -0.07238 1.54517 A25 1.48707 0.00390 0.00029 0.07611 0.07976 1.56683 A26 1.95792 0.00094 0.01233 -0.00986 0.00438 1.96230 A27 1.92446 0.00804 0.03750 0.01629 0.05623 1.98069 A28 2.07207 -0.00613 -0.02855 -0.03738 -0.06971 2.00235 A29 2.02239 -0.01169 -0.03954 -0.04634 -0.09133 1.93106 A30 1.94775 0.00650 0.02558 0.01911 0.03542 1.98317 A31 1.86505 0.00277 0.01950 -0.00171 0.02054 1.88559 A32 1.30644 0.00885 0.02208 0.05447 0.09676 1.40319 A33 2.57727 -0.02364 -0.07590 -0.05384 -0.14155 2.43572 A34 2.50881 -0.01658 -0.06690 -0.07980 -0.15238 2.35643 A35 1.77046 0.01640 0.04008 0.03956 0.08246 1.85292 A36 1.59572 -0.00769 -0.01117 -0.01883 -0.01798 1.57773 A37 1.86014 0.01181 0.02617 0.03479 0.06463 1.92477 A38 1.30487 0.00635 0.02490 0.04568 0.09201 1.39688 A39 2.65674 -0.02699 -0.06018 -0.07698 -0.14795 2.50879 A40 2.26571 -0.01511 -0.06681 -0.06281 -0.13378 2.13193 A41 1.76514 0.01471 0.03285 0.03881 0.07179 1.83693 A42 1.55453 -0.01102 -0.02098 -0.02746 -0.03081 1.52372 A43 1.88445 0.00632 0.00440 0.01440 0.01151 1.89596 A44 1.98109 -0.01862 -0.03496 -0.04008 -0.07324 1.90785 A45 2.32888 -0.00477 -0.02802 0.02029 -0.01024 2.31864 A46 1.94299 0.02499 0.07156 0.03025 0.10057 2.04356 A47 1.98243 -0.01780 -0.03635 -0.04200 -0.07859 1.90384 A48 2.35788 -0.00649 -0.02717 0.00931 -0.02057 2.33731 A49 1.93470 0.02564 0.07090 0.03842 0.10688 2.04158 D1 -3.12478 -0.00177 -0.00222 -0.00408 -0.00878 -3.13357 D2 0.17277 -0.00079 0.00272 -0.01556 -0.01554 0.15723 D3 -0.95502 -0.00015 -0.00499 0.01507 0.01008 -0.94494 D4 2.34254 0.00083 -0.00005 0.00359 0.00332 2.34586 D5 1.11987 -0.01100 -0.04254 -0.01725 -0.05856 1.06131 D6 -1.86576 -0.01002 -0.03760 -0.02873 -0.06532 -1.93108 D7 -1.52868 0.01025 0.03475 0.05185 0.08664 -1.44204 D8 2.46869 0.00090 0.01105 -0.00337 0.00807 2.47676 D9 0.76939 0.00570 0.02131 0.01823 0.04088 0.81026 D10 0.78342 0.00464 0.01448 0.03020 0.04358 0.82700 D11 -1.50239 -0.00471 -0.00922 -0.02502 -0.03500 -1.53739 D12 3.08149 0.00009 0.00104 -0.00342 -0.00218 3.07930 D13 2.68615 0.01202 0.03633 0.06974 0.10563 2.79178 D14 0.40033 0.00267 0.01262 0.01452 0.02706 0.42739 D15 -1.29897 0.00747 0.02288 0.03612 0.05987 -1.23911 D16 -0.90603 0.00103 0.00941 -0.01606 -0.00644 -0.91247 D17 2.89409 0.01723 0.07817 0.05942 0.13140 3.02549 D18 1.71242 -0.00500 -0.02260 -0.05086 -0.06896 1.64346 D19 -3.09496 0.00390 0.01191 0.01069 0.02231 -3.07266 D20 0.70516 0.02010 0.08067 0.08617 0.16015 0.86531 D21 -0.47651 -0.00212 -0.02010 -0.02410 -0.04021 -0.51673 D22 1.35808 -0.00393 0.00067 -0.06788 -0.06668 1.29140 D23 -1.12498 0.01227 0.06943 0.00760 0.07116 -1.05382 D24 -2.30666 -0.00995 -0.03134 -0.10267 -0.12920 -2.43586 D25 -0.05605 -0.00043 -0.00018 -0.00547 -0.00601 -0.06206 D26 -2.99146 0.00287 0.01026 -0.01071 -0.00136 -2.99282 D27 2.93205 -0.00290 -0.01047 0.00481 -0.00632 2.92574 D28 -0.00336 0.00041 -0.00003 -0.00043 -0.00166 -0.00503 D29 -3.00559 0.00951 0.04077 0.01169 0.04957 -2.95602 D30 1.42079 -0.00821 -0.04201 -0.03102 -0.07622 1.34457 D31 -1.08268 0.01140 0.03478 0.03315 0.06764 -1.01504 D32 -0.07633 0.00854 0.03900 0.01911 0.05655 -0.01978 D33 -1.93314 -0.00917 -0.04378 -0.02360 -0.06924 -2.00238 D34 1.84658 0.01044 0.03301 0.04056 0.07461 1.92120 D35 -1.19412 0.00092 0.01466 0.00965 0.02205 -1.17207 D36 0.88481 -0.00398 -0.01457 -0.00035 -0.01833 0.86649 D37 3.06729 0.01130 0.05350 0.02969 0.08037 -3.13552 D38 3.01741 -0.00026 0.00317 0.00733 0.00777 3.02518 D39 -1.18684 -0.00516 -0.02606 -0.00267 -0.03260 -1.21945 D40 0.99564 0.01011 0.04201 0.02737 0.06609 1.06173 D41 1.18424 -0.01123 -0.03801 -0.04285 -0.07400 1.11024 D42 -3.02001 -0.01614 -0.06725 -0.05285 -0.11437 -3.13438 D43 -0.83753 -0.00086 0.00082 -0.02281 -0.01568 -0.85321 D44 1.07801 0.00055 0.00664 -0.01401 -0.01175 1.06626 D45 -2.97662 -0.01560 -0.06340 -0.07634 -0.13307 -3.10969 D46 -1.99203 0.01344 0.05281 0.08493 0.12706 -1.86498 D47 -3.13711 -0.00674 -0.02578 -0.02600 -0.05432 3.09176 D48 -0.90856 -0.02289 -0.09582 -0.08833 -0.17563 -1.08419 D49 0.07603 0.00616 0.02039 0.07294 0.08449 0.16052 D50 -1.41815 0.01241 0.05751 0.04352 0.09765 -1.32051 D51 0.81040 -0.00374 -0.01253 -0.01881 -0.02367 0.78673 D52 1.79498 0.02530 0.10367 0.14246 0.23645 2.03144 D53 0.16923 -0.00413 -0.01048 -0.01858 -0.02677 0.14246 D54 -1.79787 -0.00654 -0.02085 -0.04461 -0.06201 -1.85987 D55 2.09288 0.00569 0.02833 0.03243 0.05863 2.15151 D56 2.32815 0.00138 -0.00215 0.01858 0.01443 2.34258 D57 0.36105 -0.00103 -0.01253 -0.00746 -0.02081 0.34024 D58 -2.03139 0.01120 0.03666 0.06959 0.09983 -1.93156 D59 -1.85830 -0.00458 -0.00498 -0.04478 -0.04558 -1.90389 D60 2.45778 -0.00699 -0.01536 -0.07082 -0.08082 2.37696 D61 0.06534 0.00524 0.03383 0.00623 0.03982 0.10516 D62 -0.10964 -0.00035 -0.00682 0.01348 0.01014 -0.09950 D63 -1.57141 -0.01510 -0.05068 -0.06170 -0.11326 -1.68467 D64 2.99799 -0.00831 -0.03075 -0.03865 -0.08425 2.91375 D65 1.41269 0.01456 0.04692 0.08525 0.13629 1.54898 D66 -0.04908 -0.00018 0.00305 0.01007 0.01289 -0.03619 D67 -1.76286 0.00661 0.02299 0.03312 0.04190 -1.72096 D68 -2.97510 0.01413 0.04365 0.05695 0.11661 -2.85850 D69 1.84631 -0.00062 -0.00022 -0.01824 -0.00679 1.83952 D70 0.13253 0.00618 0.01972 0.00482 0.02222 0.15475 D71 -2.61662 0.00007 -0.00119 0.01312 0.01438 -2.60225 D72 0.37129 0.01458 0.06608 0.06892 0.13351 0.50480 D73 0.01537 -0.00715 -0.03312 -0.02535 -0.05507 -0.03970 D74 3.00329 0.00736 0.03416 0.03044 0.06406 3.06735 D75 2.56176 -0.02244 -0.09553 -0.10516 -0.19994 2.36182 D76 -0.73351 -0.00793 -0.02825 -0.04937 -0.08081 -0.81432 D77 2.81083 -0.01055 -0.03802 -0.06933 -0.09777 2.71306 D78 -0.03981 -0.02159 -0.08882 -0.12128 -0.20490 -0.24471 D79 -0.26088 0.00200 0.00702 0.02712 0.03677 -0.22410 D80 -3.11152 -0.00904 -0.04378 -0.02484 -0.07035 3.10131 D81 -2.53858 0.01810 0.07568 0.09283 0.17404 -2.36454 D82 0.89396 0.00706 0.02488 0.04087 0.06692 0.96087 D83 0.28313 -0.00671 -0.03088 -0.04671 -0.07925 0.20388 D84 -3.08399 -0.00152 -0.00558 -0.00521 -0.00482 -3.08881 D85 -0.17995 0.00802 0.03879 0.04127 0.07782 -0.10213 D86 3.07753 -0.00099 -0.00358 -0.00004 -0.01015 3.06739 Item Value Threshold Converged? Maximum Force 0.075489 0.000450 NO RMS Force 0.015823 0.000300 NO Maximum Displacement 0.557683 0.001800 NO RMS Displacement 0.140284 0.001200 NO Predicted change in Energy=-1.929515D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208028 1.257646 0.073152 2 6 0 1.478280 0.686133 -0.340253 3 6 0 1.526443 -0.654707 -0.298318 4 6 0 0.309638 -1.249990 0.235641 5 1 0 0.163707 2.386832 0.030397 6 1 0 2.353715 1.323052 -0.522192 7 1 0 2.439217 -1.240987 -0.445444 8 1 0 0.470864 -2.376111 0.437440 9 6 0 -1.064906 0.801405 -0.592209 10 1 0 -1.259931 1.312363 -1.546409 11 1 0 -1.950762 0.697526 0.051624 12 6 0 -0.898025 -1.341213 -0.614212 13 1 0 -0.684617 -1.775564 -1.600900 14 1 0 -1.759836 -1.803464 -0.104912 15 6 0 -0.034673 0.796586 1.629580 16 6 0 0.115410 -0.641665 1.699631 17 1 0 -0.920678 1.515121 1.502350 18 1 0 -0.797444 -1.362324 1.658271 19 8 0 0.410353 0.223947 3.857918 20 6 0 0.207503 -0.953811 3.144628 21 6 0 0.191823 1.303137 3.005966 22 8 0 0.250418 2.401883 3.491348 23 8 0 0.302937 -1.987873 3.754772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452953 0.000000 3 C 2.352298 1.342360 0.000000 4 C 2.514949 2.333656 1.456052 0.000000 5 H 1.130864 2.181253 3.349040 3.645531 0.000000 6 H 2.227709 1.097795 2.155465 3.372403 2.496622 7 H 3.389737 2.155981 1.094772 2.235859 4.308764 8 H 3.661418 3.316177 2.149144 1.155363 4.790163 9 C 1.507057 2.558235 2.986926 2.604406 2.100168 10 H 2.186521 3.056923 3.631939 3.493552 2.380661 11 H 2.230375 3.451381 3.747259 2.989329 2.706508 12 C 2.906870 3.135604 2.539513 1.479535 3.929519 13 H 3.577657 3.511027 2.800327 2.153522 4.550421 14 H 3.643431 4.091317 3.486643 2.169109 4.612690 15 C 1.641325 2.486256 2.874043 2.500018 2.263984 16 C 2.502278 2.789550 2.446014 1.597201 3.458392 17 H 1.839261 3.136465 3.733492 3.280864 2.025443 18 H 3.223015 3.656392 3.119201 1.806136 4.198805 19 O 3.928604 4.356458 4.392264 3.911972 4.403275 20 C 3.784774 4.055698 3.699046 2.925809 4.567303 21 C 2.933212 3.637699 4.066037 3.769223 3.166891 22 O 3.604878 4.374084 5.033145 4.892782 3.462070 23 O 4.908842 5.030007 4.438674 3.595664 5.747034 6 7 8 9 10 6 H 0.000000 7 H 2.566611 0.000000 8 H 4.260261 2.437705 0.000000 9 C 3.458899 4.058544 3.676326 0.000000 10 H 3.756005 4.627680 4.531683 1.099823 0.000000 11 H 4.387376 4.824606 3.931968 1.100024 1.846343 12 C 4.204829 3.343010 2.012671 2.149220 2.835742 13 H 4.471744 3.373306 2.418807 2.793358 3.141536 14 H 5.183679 4.250223 2.366029 2.739659 3.469323 15 C 3.257558 3.818057 3.426772 2.449030 3.442991 16 C 3.715726 3.218790 2.174345 2.954341 4.030703 17 H 3.854519 4.762240 4.267565 2.217515 3.074270 18 H 4.679259 3.862165 2.031452 3.133356 4.199741 19 O 4.916305 4.978076 4.296933 4.723715 5.760317 20 C 4.820363 4.236937 3.069391 4.320158 5.412462 21 C 4.137883 4.841031 4.495782 3.844212 4.778263 22 O 4.657922 5.793071 5.674872 4.578979 5.370960 23 O 5.784490 4.771094 3.344191 5.342968 6.437129 11 12 13 14 15 11 H 0.000000 12 C 2.389152 0.000000 13 H 3.232666 1.098980 0.000000 14 H 2.513147 1.102624 1.842513 0.000000 15 C 2.484181 3.217167 4.180237 3.570001 0.000000 16 C 2.962841 2.621123 3.580402 2.850035 1.447756 17 H 1.958097 3.555136 4.529293 3.781599 1.147818 18 H 2.855598 2.274806 3.287202 2.056603 2.289877 19 O 4.504111 4.915437 5.915717 4.952185 2.343386 20 C 4.117244 3.937150 4.898081 3.892537 2.327641 21 C 3.699402 4.613680 5.609792 4.810146 1.484026 22 O 4.425125 5.673210 6.652544 5.887203 2.474760 23 O 5.099395 4.576953 5.450097 4.380205 3.519038 16 17 18 19 20 16 C 0.000000 17 H 2.400859 0.000000 18 H 1.163772 2.884300 0.000000 19 O 2.344030 2.997912 2.968750 0.000000 20 C 1.481193 3.172617 1.840125 1.391778 0.000000 21 C 2.344057 1.882407 3.146365 1.392203 2.261258 22 O 3.534354 2.472635 4.315952 2.214353 3.373832 23 O 2.463949 4.340691 2.448972 2.216827 1.204436 21 22 23 21 C 0.000000 22 O 1.202610 0.000000 23 O 3.376951 4.397966 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 -1.212877 -1.375252 0.071221 2 6 0 -1.632054 -0.860838 1.363792 3 6 0 -1.751010 0.475045 1.420338 4 6 0 -1.351458 1.133316 0.184569 5 1 0 -1.120251 -2.501161 0.020192 6 1 0 -1.693684 -1.516922 2.241806 7 1 0 -1.924886 1.037231 2.343507 8 1 0 -1.280492 2.275295 0.344918 9 6 0 -1.988189 -1.000782 -1.165664 10 1 0 -2.881435 -1.623636 -1.319855 11 1 0 -1.404372 -0.817563 -2.079799 12 6 0 -2.262278 1.122904 -0.981331 13 1 0 -3.283196 1.433561 -0.718700 14 1 0 -1.854225 1.645417 -1.862383 15 6 0 0.262811 -0.727779 -0.240343 16 6 0 0.164725 0.708006 -0.082550 17 1 0 0.181997 -1.454669 -1.124982 18 1 0 -0.006979 1.420118 -0.986861 19 8 0 2.423669 0.110801 0.104524 20 6 0 1.563854 1.193441 -0.055645 21 6 0 1.699685 -1.063576 -0.082329 22 8 0 2.317116 -2.095227 -0.054993 23 8 0 2.047747 2.293855 0.019195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612889 0.7642521 0.5849629 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 463.9805332884 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003384 -0.001675 -0.000519 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) = 0.100996968657 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0021 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 -0.010487441 0.027079271 0.037397618 2 6 0.020147656 -0.001003923 -0.013382548 3 6 0.017986377 0.012012833 -0.007652509 4 6 0.040947472 -0.076926380 0.043505925 5 1 0.009263451 -0.001871594 0.000605619 6 1 -0.003142831 0.001715773 -0.004259876 7 1 -0.002029797 -0.003073281 -0.003976273 8 1 0.011705175 0.004971683 0.001195083 9 6 0.006381068 -0.071327672 -0.007595276 10 1 0.001983134 -0.012875650 -0.004698948 11 1 -0.002640196 0.005621385 -0.001103586 12 6 0.005429670 0.085826768 0.002254351 13 1 -0.003477277 0.010452753 -0.004953690 14 1 -0.006066198 0.010736265 -0.004452041 15 6 -0.030139314 0.071807114 -0.052479133 16 6 -0.093043509 -0.057047036 -0.048408641 17 1 -0.031979298 -0.025276256 0.017073046 18 1 -0.030247279 0.019568924 0.010708641 19 8 -0.016770305 -0.000479936 0.019282380 20 6 0.075246333 0.009605045 -0.009261298 21 6 0.050135467 -0.014572722 -0.014320927 22 8 -0.002316062 0.038770660 0.020329098 23 8 -0.006886296 -0.033714024 0.024192987 ------------------------------------------------------------------- Cartesian Forces: Max 0.093043509 RMS 0.030891441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057364177 RMS 0.012051455 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.73D-01 DEPred=-1.93D-01 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 1.4270D+00 3.7933D+00 Trust test= 8.95D-01 RLast= 1.26D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00908 0.01228 0.02094 0.02217 Eigenvalues --- 0.02344 0.02396 0.02618 0.02799 0.02820 Eigenvalues --- 0.02991 0.03099 0.03331 0.03406 0.03649 Eigenvalues --- 0.04473 0.04712 0.04946 0.05082 0.05158 Eigenvalues --- 0.05519 0.05595 0.05988 0.06233 0.06709 Eigenvalues --- 0.06772 0.07471 0.07903 0.09060 0.10641 Eigenvalues --- 0.12469 0.13287 0.14416 0.14763 0.15343 Eigenvalues --- 0.15885 0.15919 0.17636 0.19727 0.21256 Eigenvalues --- 0.23232 0.24021 0.24815 0.25945 0.30999 Eigenvalues --- 0.31012 0.31029 0.31361 0.33417 0.33654 Eigenvalues --- 0.33685 0.33695 0.34698 0.35007 0.36080 Eigenvalues --- 0.37643 0.42132 0.49176 0.53582 0.55419 Eigenvalues --- 0.62264 0.96955 1.10636 RFO step: Lambda=-9.56541285D-02 EMin= 5.63245487D-03 Quartic linear search produced a step of 0.39623. Iteration 1 RMS(Cart)= 0.06788686 RMS(Int)= 0.02742749 Iteration 2 RMS(Cart)= 0.02625918 RMS(Int)= 0.00885735 Iteration 3 RMS(Cart)= 0.01041829 RMS(Int)= 0.00456474 Iteration 4 RMS(Cart)= 0.00004039 RMS(Int)= 0.00456467 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00456467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74568 0.02762 -0.02266 0.05683 0.03235 2.77803 R2 2.13702 -0.00225 0.01216 -0.01385 -0.00169 2.13533 R3 2.84792 0.00631 -0.01395 -0.06508 -0.08157 2.76635 R4 3.10166 -0.00945 -0.07574 -0.03151 -0.10996 2.99170 R5 2.53669 0.01166 0.01122 0.03449 0.04407 2.58077 R6 2.07453 -0.00080 -0.00236 -0.00100 -0.00336 2.07117 R7 2.75154 0.02275 -0.03350 0.06192 0.02916 2.78070 R8 2.06882 0.00049 -0.00417 0.00175 -0.00242 2.06640 R9 2.18332 -0.00300 -0.00353 -0.00372 -0.00724 2.17608 R10 2.79592 0.00600 0.01085 -0.00521 0.00793 2.80385 R11 3.01827 -0.01102 -0.10881 -0.01455 -0.11908 2.89919 R12 2.07836 -0.00226 0.01238 -0.01107 0.00131 2.07967 R13 2.07874 0.00095 0.01076 -0.00311 0.00765 2.08640 R14 4.06144 -0.05736 -0.26643 -0.28696 -0.55407 3.50736 R15 2.07677 -0.00036 0.00353 -0.00116 0.00237 2.07914 R16 2.08366 -0.00182 -0.00061 -0.00364 -0.00425 2.07941 R17 2.73586 0.03856 -0.13448 0.17125 0.04294 2.77881 R18 2.16906 0.00697 -0.01737 0.02163 0.00427 2.17333 R19 2.80440 0.02283 -0.05681 0.08636 0.03047 2.83487 R20 2.19921 0.01123 -0.00908 0.02843 0.01935 2.21856 R21 2.79905 0.02482 -0.05686 0.08434 0.02932 2.82836 R22 2.63008 0.02316 0.00625 0.03059 0.03343 2.66351 R23 2.63088 0.02585 -0.00138 0.03686 0.03177 2.66266 R24 2.27605 0.04066 -0.03211 0.03961 0.00750 2.28355 R25 2.27260 0.04351 -0.03284 0.04157 0.00874 2.28134 A1 2.00013 -0.00336 -0.02577 -0.01206 -0.03757 1.96256 A2 2.08718 -0.01495 -0.01718 -0.05801 -0.07346 2.01373 A3 1.86355 0.00615 0.01574 0.01969 0.03081 1.89436 A4 1.82605 0.01109 0.03401 0.04064 0.07370 1.89975 A5 1.88656 0.00130 0.01866 0.00812 0.02773 1.91429 A6 1.78106 0.00118 -0.02227 0.00786 -0.01297 1.76810 A7 1.99916 0.00137 -0.01903 0.01084 -0.00837 1.99079 A8 2.11311 -0.00269 -0.00505 -0.01468 -0.01994 2.09317 A9 2.16047 0.00180 0.02416 0.00770 0.03188 2.19234 A10 1.97126 -0.00400 -0.01217 -0.00536 -0.01510 1.95616 A11 2.16595 0.00525 0.02316 0.01878 0.04081 2.20676 A12 2.12598 -0.00066 -0.01100 -0.00717 -0.01961 2.10637 A13 1.92402 -0.00255 -0.02527 -0.00224 -0.02588 1.89814 A14 2.09058 -0.01629 -0.01560 -0.07436 -0.09525 1.99532 A15 1.85672 0.01024 0.02298 0.02813 0.04504 1.90176 A16 1.72555 0.01860 0.05981 0.08874 0.15339 1.87894 A17 1.80093 0.00188 0.00506 0.01674 0.02518 1.82610 A18 2.03837 -0.00880 -0.04237 -0.03765 -0.08338 1.95499 A19 1.97379 0.00112 0.00961 -0.01342 -0.00027 1.97352 A20 2.03799 -0.00063 0.01005 -0.01111 -0.00051 2.03749 A21 1.81393 0.01040 0.03338 0.06075 0.09304 1.90696 A22 1.99201 0.00071 0.00705 0.00687 0.00908 2.00109 A23 2.05787 -0.01096 -0.03844 -0.04918 -0.08803 1.96984 A24 1.54517 -0.00139 -0.02868 0.01220 -0.01783 1.52734 A25 1.56683 0.01893 0.03160 0.08274 0.12031 1.68713 A26 1.96230 -0.00269 0.00174 -0.00407 0.00078 1.96308 A27 1.98069 0.00045 0.02228 0.00472 0.03078 2.01146 A28 2.00235 -0.01042 -0.02762 -0.05130 -0.08403 1.91833 A29 1.93106 -0.01061 -0.03619 -0.03851 -0.08295 1.84811 A30 1.98317 0.00571 0.01403 0.01513 0.01958 2.00275 A31 1.88559 -0.00269 0.00814 -0.01044 0.00002 1.88560 A32 1.40319 0.01360 0.03834 0.06988 0.12417 1.52736 A33 2.43572 -0.00075 -0.05609 0.01073 -0.05483 2.38089 A34 2.35643 -0.01779 -0.06038 -0.08018 -0.14680 2.20964 A35 1.85292 0.00020 0.03267 -0.02236 0.01111 1.86403 A36 1.57773 0.00396 -0.00713 0.03058 0.03190 1.60964 A37 1.92477 0.00087 0.02561 -0.00876 0.01685 1.94162 A38 1.39688 0.01552 0.03646 0.08184 0.13463 1.53151 A39 2.50879 -0.00551 -0.05862 0.00245 -0.06389 2.44490 A40 2.13193 -0.01469 -0.05301 -0.06454 -0.12352 2.00841 A41 1.83693 0.00257 0.02845 -0.00689 0.01768 1.85462 A42 1.52372 0.00006 -0.01221 0.01713 0.02148 1.54520 A43 1.89596 0.01242 0.00456 0.05308 0.05432 1.95028 A44 1.90785 -0.00750 -0.02902 -0.00904 -0.03588 1.87197 A45 2.31864 0.00832 -0.00406 0.02778 0.02031 2.33894 A46 2.04356 0.00075 0.03985 -0.01113 0.02566 2.06922 A47 1.90384 -0.00628 -0.03114 -0.00512 -0.03612 1.86772 A48 2.33731 0.00568 -0.00815 0.02104 0.01068 2.34798 A49 2.04158 0.00083 0.04235 -0.01495 0.02503 2.06661 D1 -3.13357 0.00256 -0.00348 0.02107 0.01500 -3.11857 D2 0.15723 -0.00104 -0.00616 -0.00709 -0.01538 0.14185 D3 -0.94494 0.00135 0.00399 0.01377 0.01938 -0.92556 D4 2.34586 -0.00225 0.00131 -0.01440 -0.01100 2.33486 D5 1.06131 -0.00133 -0.02320 0.00444 -0.01771 1.04361 D6 -1.93108 -0.00493 -0.02588 -0.02372 -0.04808 -1.97916 D7 -1.44204 0.00826 0.03433 0.02673 0.06096 -1.38108 D8 2.47676 0.00655 0.00320 0.04377 0.04738 2.52414 D9 0.81026 0.00283 0.01620 0.00070 0.01824 0.82851 D10 0.82700 0.00195 0.01727 0.00133 0.01685 0.84385 D11 -1.53739 0.00024 -0.01387 0.01837 0.00328 -1.53411 D12 3.07930 -0.00347 -0.00087 -0.02470 -0.02587 3.05344 D13 2.79178 0.00757 0.04185 0.02688 0.06862 2.86040 D14 0.42739 0.00586 0.01072 0.04393 0.05505 0.48244 D15 -1.23911 0.00215 0.02372 0.00086 0.02591 -1.21320 D16 -0.91247 0.00015 -0.00255 -0.00480 -0.00800 -0.92047 D17 3.02549 0.01520 0.05206 0.06037 0.10591 3.13140 D18 1.64346 -0.00809 -0.02732 -0.06977 -0.09356 1.54990 D19 -3.07266 -0.00022 0.00884 -0.00673 0.00183 -3.07083 D20 0.86531 0.01482 0.06346 0.05844 0.11574 0.98105 D21 -0.51673 -0.00846 -0.01593 -0.07170 -0.08373 -0.60046 D22 1.29140 -0.01345 -0.02642 -0.05788 -0.08480 1.20660 D23 -1.05382 0.00159 0.02820 0.00729 0.02911 -1.02471 D24 -2.43586 -0.02169 -0.05119 -0.12285 -0.17036 -2.60622 D25 -0.06206 -0.00159 -0.00238 -0.00466 -0.00543 -0.06749 D26 -2.99282 -0.00439 -0.00054 -0.03590 -0.03731 -3.03013 D27 2.92574 0.00168 -0.00250 0.02221 0.02165 2.94739 D28 -0.00503 -0.00111 -0.00066 -0.00902 -0.01023 -0.01525 D29 -2.95602 -0.00088 0.01964 -0.01924 -0.00120 -2.95722 D30 1.34457 -0.01287 -0.03020 -0.08648 -0.11876 1.22581 D31 -1.01504 0.00536 0.02680 0.01348 0.03870 -0.97634 D32 -0.01978 0.00267 0.02241 0.01474 0.03687 0.01708 D33 -2.00238 -0.00932 -0.02743 -0.05250 -0.08070 -2.08308 D34 1.92120 0.00890 0.02956 0.04746 0.07676 1.99796 D35 -1.17207 0.00504 0.00874 0.04829 0.04995 -1.12212 D36 0.86649 0.00175 -0.00726 0.02908 0.01501 0.88149 D37 -3.13552 0.00781 0.03184 0.05121 0.07448 -3.06104 D38 3.02518 0.00258 0.00308 0.02232 0.02506 3.05024 D39 -1.21945 -0.00072 -0.01292 0.00311 -0.00988 -1.22933 D40 1.06173 0.00534 0.02619 0.02524 0.04959 1.11132 D41 1.11024 -0.00759 -0.02932 -0.03681 -0.05823 1.05201 D42 -3.13438 -0.01089 -0.04532 -0.05602 -0.09318 3.05562 D43 -0.85321 -0.00483 -0.00621 -0.03389 -0.03370 -0.88691 D44 1.06626 -0.00541 -0.00466 -0.02909 -0.03699 1.02927 D45 -3.10969 -0.01600 -0.05272 -0.07140 -0.11811 3.05539 D46 -1.86498 0.01094 0.05034 0.08068 0.12098 -1.74400 D47 3.09176 -0.00328 -0.02152 -0.01282 -0.03492 3.05684 D48 -1.08419 -0.01388 -0.06959 -0.05513 -0.11604 -1.20023 D49 0.16052 0.01306 0.03348 0.09696 0.12305 0.28357 D50 -1.32051 0.01644 0.03869 0.08773 0.12458 -1.19593 D51 0.78673 0.00585 -0.00938 0.04542 0.04346 0.83019 D52 2.03144 0.03279 0.09369 0.19750 0.28255 2.31399 D53 0.14246 -0.00144 -0.01061 0.00001 -0.00931 0.13315 D54 -1.85987 -0.00582 -0.02457 -0.02657 -0.04645 -1.90633 D55 2.15151 0.00506 0.02323 0.03276 0.05283 2.20434 D56 2.34258 0.00115 0.00572 -0.00108 0.00225 2.34483 D57 0.34024 -0.00323 -0.00824 -0.02766 -0.03489 0.30535 D58 -1.93156 0.00765 0.03956 0.03167 0.06439 -1.86717 D59 -1.90389 -0.00144 -0.01806 0.00226 -0.01386 -1.91775 D60 2.37696 -0.00583 -0.03202 -0.02432 -0.05100 2.32596 D61 0.10516 0.00506 0.01578 0.03501 0.04828 0.15344 D62 -0.09950 0.00509 0.00402 0.02202 0.02749 -0.07201 D63 -1.68467 -0.00915 -0.04488 -0.04950 -0.09394 -1.77861 D64 2.91375 -0.00585 -0.03338 -0.04366 -0.08722 2.82653 D65 1.54898 0.01513 0.05400 0.08166 0.13586 1.68484 D66 -0.03619 0.00089 0.00511 0.01014 0.01443 -0.02176 D67 -1.72096 0.00419 0.01660 0.01598 0.02115 -1.69981 D68 -2.85850 0.01047 0.04620 0.05376 0.10932 -2.74918 D69 1.83952 -0.00377 -0.00269 -0.01775 -0.01211 1.82741 D70 0.15475 -0.00048 0.00881 -0.01191 -0.00539 0.14936 D71 -2.60225 0.00523 0.00570 0.04422 0.05041 -2.55184 D72 0.50480 0.01408 0.05290 0.08061 0.13225 0.63705 D73 -0.03970 -0.00351 -0.02182 -0.01781 -0.03643 -0.07612 D74 3.06735 0.00534 0.02538 0.01858 0.04541 3.11276 D75 2.36182 -0.02112 -0.07922 -0.09928 -0.17906 2.18275 D76 -0.81432 -0.01228 -0.03202 -0.06289 -0.09722 -0.91154 D77 2.71306 -0.00999 -0.03874 -0.06820 -0.09945 2.61361 D78 -0.24471 -0.02054 -0.08118 -0.11871 -0.19506 -0.43976 D79 -0.22410 0.00597 0.01457 0.03867 0.05322 -0.17088 D80 3.10131 -0.00459 -0.02788 -0.01184 -0.04238 3.05894 D81 -2.36454 0.02097 0.06896 0.10179 0.17381 -2.19073 D82 0.96087 0.01041 0.02651 0.05128 0.07821 1.03908 D83 0.20388 -0.00708 -0.03140 -0.04406 -0.07526 0.12862 D84 -3.08881 0.00268 -0.00191 0.00210 0.00363 -3.08518 D85 -0.10213 0.00630 0.03083 0.03870 0.06822 -0.03391 D86 3.06739 -0.00099 -0.00402 0.00852 0.00197 3.06936 Item Value Threshold Converged? Maximum Force 0.057364 0.000450 NO RMS Force 0.012051 0.000300 NO Maximum Displacement 0.488925 0.001800 NO RMS Displacement 0.092217 0.001200 NO Predicted change in Energy=-1.088337D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177319 1.235392 0.104466 2 6 0 1.471254 0.686634 -0.326473 3 6 0 1.542904 -0.676216 -0.275515 4 6 0 0.323227 -1.273426 0.291044 5 1 0 0.139887 2.362214 0.028985 6 1 0 2.306892 1.362005 -0.542877 7 1 0 2.432085 -1.286992 -0.454494 8 1 0 0.517047 -2.390530 0.492378 9 6 0 -0.996522 0.677065 -0.568844 10 1 0 -1.163095 1.103337 -1.569682 11 1 0 -1.910094 0.560908 0.040149 12 6 0 -0.869726 -1.174538 -0.585625 13 1 0 -0.670379 -1.527224 -1.608558 14 1 0 -1.807754 -1.544737 -0.145304 15 6 0 -0.083783 0.792360 1.601754 16 6 0 0.069532 -0.668130 1.677761 17 1 0 -1.073251 1.376194 1.549157 18 1 0 -0.936178 -1.273115 1.706831 19 8 0 0.449350 0.224790 3.807724 20 6 0 0.262975 -0.994458 3.125593 21 6 0 0.230378 1.332896 2.965417 22 8 0 0.283462 2.439048 3.446064 23 8 0 0.361934 -2.025554 3.747918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470071 0.000000 3 C 2.379801 1.365683 0.000000 4 C 2.519973 2.353960 1.471483 0.000000 5 H 1.129967 2.169436 3.360540 3.649680 0.000000 6 H 2.229386 1.096014 2.193058 3.402329 2.454252 7 H 3.429114 2.198815 1.093492 2.236804 4.336430 8 H 3.662403 3.324149 2.140307 1.151531 4.790152 9 C 1.463891 2.479668 2.892421 2.507102 2.118620 10 H 2.148702 2.942618 3.487708 3.364589 2.416251 11 H 2.194620 3.403488 3.681482 2.900939 2.728965 12 C 2.716669 3.001884 2.482997 1.483733 3.729032 13 H 3.359329 3.336390 2.720264 2.158739 4.297186 14 H 3.425202 3.970356 3.463840 2.192051 4.368975 15 C 1.583137 2.479390 2.885648 2.480139 2.233399 16 C 2.471896 2.795919 2.446667 1.534186 3.450564 17 H 1.915955 3.235426 3.792899 3.248613 2.180565 18 H 3.178059 3.710886 3.229835 1.894876 4.145926 19 O 3.848303 4.283593 4.322096 3.824604 4.352381 20 C 3.755899 4.025266 3.647881 2.848881 4.568520 21 C 2.863104 3.576866 4.032728 3.735479 3.112927 22 O 3.553355 4.325949 5.014102 4.872186 3.420957 23 O 4.893117 5.018687 4.404932 3.537962 5.756065 6 7 8 9 10 6 H 0.000000 7 H 2.653426 0.000000 8 H 4.284485 2.404523 0.000000 9 C 3.373775 3.952967 3.581512 0.000000 10 H 3.627954 4.458995 4.391136 1.100514 0.000000 11 H 4.331818 4.744884 3.847923 1.104074 1.855746 12 C 4.065314 3.306327 2.136320 1.856016 2.498630 13 H 4.283394 3.318864 2.563046 2.458916 2.676590 14 H 5.053466 4.258904 2.554741 2.402891 3.075180 15 C 3.261788 3.857649 3.423814 2.357516 3.364466 16 C 3.749461 3.242091 2.138239 2.827234 3.899147 17 H 3.975194 4.836792 4.223037 2.231724 3.132040 18 H 4.745793 4.002089 2.198949 2.997590 4.053956 19 O 4.865331 4.937937 4.223269 4.631354 5.682281 20 C 4.815411 4.196146 2.991220 4.246079 5.336669 21 C 4.076872 4.838090 4.479063 3.798210 4.749904 22 O 4.600645 5.806402 5.666008 4.567540 5.388354 23 O 5.802529 4.742496 3.279606 5.271052 6.355513 11 12 13 14 15 11 H 0.000000 12 C 2.117955 0.000000 13 H 2.935204 1.100235 0.000000 14 H 2.116271 1.100375 1.853385 0.000000 15 C 2.414041 3.044836 4.003832 3.389146 0.000000 16 C 2.848021 2.502313 3.476406 2.759748 1.470481 17 H 1.908429 3.332409 4.308515 3.455796 1.150077 18 H 2.662702 2.295537 3.335719 2.064904 2.236920 19 O 4.458090 4.795790 5.801677 4.883868 2.339373 20 C 4.081832 3.884403 4.854604 3.910178 2.373825 21 C 3.706046 4.484123 5.469268 4.702269 1.500151 22 O 4.465350 5.535555 6.495408 5.756878 2.499586 23 O 5.059590 4.584846 5.477758 4.482846 3.570060 16 17 18 19 20 16 C 0.000000 17 H 2.345582 0.000000 18 H 1.174013 2.657535 0.000000 19 O 2.340579 2.957224 2.928679 0.000000 20 C 1.496706 3.144939 1.878432 1.409469 0.000000 21 C 2.384960 1.925387 3.120287 1.409017 2.333087 22 O 3.581510 2.562925 4.276986 2.249724 3.448490 23 O 2.492720 4.297232 2.533238 2.252835 1.208405 21 22 23 21 C 0.000000 22 O 1.207233 0.000000 23 O 3.450914 4.475483 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 -1.196563 -1.338729 0.051655 2 6 0 -1.613106 -0.827433 1.365496 3 6 0 -1.709239 0.533404 1.428511 4 6 0 -1.280694 1.176747 0.176425 5 1 0 -1.148962 -2.467335 0.023204 6 1 0 -1.706839 -1.513857 2.214780 7 1 0 -1.905058 1.129907 2.323812 8 1 0 -1.193662 2.311174 0.353976 9 6 0 -1.991526 -0.870130 -1.084754 10 1 0 -2.946790 -1.405750 -1.192988 11 1 0 -1.450715 -0.697047 -2.031614 12 6 0 -2.205856 0.969570 -0.964898 13 1 0 -3.248870 1.209474 -0.709783 14 1 0 -1.861863 1.376301 -1.927739 15 6 0 0.225768 -0.736188 -0.295104 16 6 0 0.148226 0.725293 -0.152369 17 1 0 0.183249 -1.332460 -1.277616 18 1 0 0.054415 1.319371 -1.160623 19 8 0 2.381615 0.076398 0.110720 20 6 0 1.559591 1.211097 -0.042041 21 6 0 1.656142 -1.119950 -0.055919 22 8 0 2.258335 -2.165819 -0.025371 23 8 0 2.068630 2.305437 0.017472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708603 0.7854383 0.5971945 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4021747548 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005399 -0.001439 0.006609 Ang= 0.99 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) = -0.659980989792E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9999 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 0.027817999 0.033888829 0.041300521 2 6 0.019902910 -0.029787052 -0.006898304 3 6 0.012823932 0.041292419 -0.002805161 4 6 0.045737575 -0.071561426 0.028707504 5 1 0.004506013 -0.002022598 0.001426032 6 1 -0.001869484 -0.001640310 -0.004304679 7 1 -0.001254544 0.001013008 -0.003971334 8 1 0.000548712 0.006836399 -0.003941597 9 6 -0.031384767 -0.093039734 -0.036258058 10 1 -0.001175058 -0.006654903 -0.003794488 11 1 -0.011090606 0.020357341 -0.000760447 12 6 0.006959886 0.087543975 -0.011054806 13 1 -0.002792836 0.001859859 -0.002723748 14 1 -0.002926848 -0.001527786 -0.002499864 15 6 -0.023450161 0.063109511 -0.019751061 16 6 -0.088856631 -0.045537886 -0.007230238 17 1 -0.018935125 -0.022702415 0.016753517 18 1 -0.014910013 0.018385985 0.007648053 19 8 -0.010794377 -0.000924417 0.015967642 20 6 0.059028088 0.032791787 -0.017872036 21 6 0.035456809 -0.035359787 -0.017265253 22 8 0.000531395 0.017705181 0.013764912 23 8 -0.003872869 -0.014025981 0.015562891 ------------------------------------------------------------------- Cartesian Forces: Max 0.093039734 RMS 0.029528169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056690857 RMS 0.010116371 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.08D-01 DEPred=-1.09D-01 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.4000D+00 3.1213D+00 Trust test= 9.89D-01 RLast= 1.04D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00875 0.01174 0.02141 0.02185 Eigenvalues --- 0.02302 0.02339 0.02566 0.02711 0.02788 Eigenvalues --- 0.03065 0.03104 0.03285 0.03569 0.04077 Eigenvalues --- 0.04361 0.04953 0.05020 0.05245 0.05357 Eigenvalues --- 0.05517 0.06008 0.06261 0.06407 0.06721 Eigenvalues --- 0.07145 0.08131 0.08250 0.09186 0.10408 Eigenvalues --- 0.12175 0.13323 0.13704 0.14334 0.15722 Eigenvalues --- 0.15888 0.16795 0.18980 0.20844 0.21410 Eigenvalues --- 0.24014 0.24949 0.25694 0.28223 0.31001 Eigenvalues --- 0.31026 0.31028 0.31713 0.33424 0.33656 Eigenvalues --- 0.33683 0.33689 0.34651 0.34907 0.36951 Eigenvalues --- 0.42231 0.42601 0.48049 0.50044 0.55608 Eigenvalues --- 0.63066 0.96956 0.99885 RFO step: Lambda=-8.92029662D-02 EMin= 4.88706799D-03 Quartic linear search produced a step of 1.15080. Iteration 1 RMS(Cart)= 0.10141559 RMS(Int)= 0.05421957 Iteration 2 RMS(Cart)= 0.03828260 RMS(Int)= 0.02841413 Iteration 3 RMS(Cart)= 0.02613969 RMS(Int)= 0.01234248 Iteration 4 RMS(Cart)= 0.01085739 RMS(Int)= 0.00947937 Iteration 5 RMS(Cart)= 0.00008698 RMS(Int)= 0.00947919 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00947919 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00947919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77803 0.02301 0.03723 0.00325 0.03160 2.80963 R2 2.13533 -0.00226 -0.00195 -0.01372 -0.01567 2.11966 R3 2.76635 0.05669 -0.09387 0.29834 0.18955 2.95590 R4 2.99170 0.00605 -0.12654 0.04110 -0.09142 2.90027 R5 2.58077 -0.02303 0.05072 -0.07349 -0.02873 2.55204 R6 2.07117 -0.00159 -0.00387 -0.00498 -0.00885 2.06232 R7 2.78070 0.01935 0.03356 -0.00214 0.03569 2.81639 R8 2.06640 -0.00094 -0.00278 -0.00521 -0.00799 2.05840 R9 2.17608 -0.00723 -0.00833 -0.02776 -0.03610 2.13998 R10 2.80385 0.02101 0.00913 0.07478 0.09549 2.89934 R11 2.89919 0.01148 -0.13704 0.09896 -0.02494 2.87425 R12 2.07967 0.00105 0.00150 0.00678 0.00828 2.08795 R13 2.08640 0.00662 0.00881 0.02326 0.03207 2.11846 R14 3.50736 -0.04641 -0.63763 -0.20220 -0.84431 2.66306 R15 2.07914 0.00143 0.00273 0.00904 0.01177 2.09091 R16 2.07941 0.00201 -0.00489 0.01230 0.00741 2.08681 R17 2.77881 0.01463 0.04942 -0.01345 0.05740 2.83621 R18 2.17333 0.00400 0.00491 -0.00823 -0.00332 2.17001 R19 2.83487 0.00559 0.03507 -0.03869 -0.00302 2.83186 R20 2.21856 0.00349 0.02227 -0.01492 0.00735 2.22591 R21 2.82836 0.00715 0.03374 -0.03525 0.00447 2.83284 R22 2.66351 0.00084 0.03847 -0.03645 -0.00564 2.65787 R23 2.66266 0.00383 0.03657 -0.03399 -0.00833 2.65433 R24 2.28355 0.01967 0.00863 -0.01229 -0.00366 2.27989 R25 2.28134 0.02173 0.01005 -0.01211 -0.00205 2.27929 A1 1.96256 -0.00026 -0.04324 -0.00133 -0.04237 1.92020 A2 2.01373 -0.01225 -0.08453 -0.04326 -0.12505 1.88868 A3 1.89436 -0.00211 0.03546 -0.01398 0.01587 1.91024 A4 1.89975 0.00567 0.08481 0.01445 0.09547 1.99522 A5 1.91429 0.00021 0.03191 0.00406 0.03299 1.94728 A6 1.76810 0.00996 -0.01492 0.04563 0.02926 1.79735 A7 1.99079 0.00529 -0.00963 0.01623 0.00507 1.99586 A8 2.09317 -0.00143 -0.02294 -0.00112 -0.02450 2.06867 A9 2.19234 -0.00350 0.03668 -0.01341 0.02372 2.21607 A10 1.95616 0.00279 -0.01738 0.01966 0.01325 1.96940 A11 2.20676 -0.00221 0.04696 -0.01645 0.02406 2.23082 A12 2.10637 0.00002 -0.02257 -0.00004 -0.02887 2.07749 A13 1.89814 0.00236 -0.02978 0.01546 -0.00830 1.88984 A14 1.99532 -0.01304 -0.10962 -0.04047 -0.15450 1.84082 A15 1.90176 -0.00133 0.05183 -0.02549 0.00782 1.90958 A16 1.87894 0.00908 0.17652 0.01682 0.19513 2.07407 A17 1.82610 0.00420 0.02897 0.02449 0.05290 1.87901 A18 1.95499 0.00053 -0.09595 0.01616 -0.08837 1.86662 A19 1.97352 0.00611 -0.00031 0.00948 0.01522 1.98874 A20 2.03749 -0.00391 -0.00058 -0.03206 -0.03695 2.00054 A21 1.90696 -0.00663 0.10707 -0.04336 0.05406 1.96102 A22 2.00109 -0.00500 0.01045 -0.02814 -0.01894 1.98215 A23 1.96984 -0.00317 -0.10131 0.00397 -0.09236 1.87747 A24 1.52734 0.01291 -0.02052 0.10855 0.08989 1.61724 A25 1.68713 0.02095 0.13845 0.08411 0.23814 1.92528 A26 1.96308 -0.00402 0.00090 -0.02224 -0.01381 1.94927 A27 2.01146 -0.00237 0.03542 -0.02176 0.02017 2.03163 A28 1.91833 -0.00699 -0.09670 -0.01025 -0.11695 1.80138 A29 1.84811 -0.00767 -0.09546 -0.00404 -0.12026 1.72785 A30 2.00275 0.00211 0.02254 -0.00871 -0.00394 1.99882 A31 1.88560 -0.00302 0.00002 -0.00920 -0.00643 1.87918 A32 1.52736 0.01332 0.14289 0.05836 0.22753 1.75489 A33 2.38089 0.00388 -0.06309 0.00323 -0.08226 2.29863 A34 2.20964 -0.01357 -0.16893 -0.05736 -0.23740 1.97224 A35 1.86403 -0.00468 0.01279 -0.01905 -0.00505 1.85899 A36 1.60964 0.00439 0.03671 0.02620 0.07178 1.68142 A37 1.94162 0.00106 0.01939 0.00467 0.01756 1.95917 A38 1.53151 0.01355 0.15493 0.05015 0.22894 1.76045 A39 2.44490 -0.00302 -0.07352 -0.01750 -0.10500 2.33990 A40 2.00841 -0.01021 -0.14215 -0.03208 -0.18432 1.82408 A41 1.85462 -0.00202 0.02035 -0.01069 -0.00855 1.84607 A42 1.54520 0.00356 0.02472 0.03256 0.08506 1.63026 A43 1.95028 -0.00290 0.06251 -0.04057 0.01801 1.96829 A44 1.87197 0.00460 -0.04129 0.03510 0.00325 1.87522 A45 2.33894 0.00422 0.02337 -0.00662 0.00701 2.34596 A46 2.06922 -0.00837 0.02953 -0.02739 -0.00787 2.06136 A47 1.86772 0.00584 -0.04157 0.03953 -0.00046 1.86727 A48 2.34798 0.00299 0.01229 -0.00672 0.00163 2.34961 A49 2.06661 -0.00897 0.02881 -0.03305 -0.00872 2.05790 D1 -3.11857 0.00134 0.01726 0.01206 0.02467 -3.09390 D2 0.14185 -0.00153 -0.01769 -0.00167 -0.02235 0.11951 D3 -0.92556 -0.00138 0.02230 -0.00566 0.02275 -0.90280 D4 2.33486 -0.00426 -0.01265 -0.01940 -0.02426 2.31060 D5 1.04361 0.00270 -0.02038 0.01746 0.00014 1.04374 D6 -1.97916 -0.00018 -0.05533 0.00372 -0.04688 -2.02604 D7 -1.38108 0.00477 0.07015 0.01643 0.08750 -1.29357 D8 2.52414 0.01007 0.05453 0.08694 0.14033 2.66448 D9 0.82851 -0.00006 0.02099 -0.00546 0.01897 0.84748 D10 0.84385 -0.00044 0.01939 -0.00730 0.00877 0.85262 D11 -1.53411 0.00486 0.00377 0.06321 0.06160 -1.47251 D12 3.05344 -0.00527 -0.02977 -0.02920 -0.05977 2.99367 D13 2.86040 0.00670 0.07897 0.02444 0.10775 2.96815 D14 0.48244 0.01200 0.06335 0.09495 0.16058 0.64302 D15 -1.21320 0.00186 0.02981 0.00254 0.03922 -1.17398 D16 -0.92047 -0.00031 -0.00921 -0.01145 -0.02367 -0.94414 D17 3.13140 0.00976 0.12188 0.02966 0.14022 -3.01156 D18 1.54990 -0.01048 -0.10767 -0.06954 -0.17090 1.37900 D19 -3.07083 0.00124 0.00211 -0.00334 -0.00270 -3.07353 D20 0.98105 0.01131 0.13320 0.03777 0.16119 1.14224 D21 -0.60046 -0.00892 -0.09636 -0.06143 -0.14993 -0.75039 D22 1.20660 -0.01010 -0.09759 -0.04347 -0.14478 1.06182 D23 -1.02471 -0.00002 0.03350 -0.00236 0.01911 -1.00560 D24 -2.60622 -0.02026 -0.19605 -0.10156 -0.29201 -2.89823 D25 -0.06749 -0.00008 -0.00625 0.00724 0.00807 -0.05942 D26 -3.03013 -0.00400 -0.04294 -0.01345 -0.05632 -3.08645 D27 2.94739 0.00320 0.02492 0.02304 0.05580 3.00319 D28 -0.01525 -0.00072 -0.01177 0.00235 -0.00859 -0.02384 D29 -2.95722 -0.00287 -0.00138 -0.01822 -0.02073 -2.97795 D30 1.22581 -0.00761 -0.13667 -0.02428 -0.15814 1.06767 D31 -0.97634 0.00261 0.04453 0.00546 0.04170 -0.93464 D32 0.01708 0.00051 0.04242 -0.00095 0.04310 0.06019 D33 -2.08308 -0.00423 -0.09286 -0.00701 -0.09430 -2.17738 D34 1.99796 0.00600 0.08834 0.02273 0.10554 2.10349 D35 -1.12212 0.00325 0.05748 0.00948 0.04531 -1.07681 D36 0.88149 0.00475 0.01727 0.03367 0.03432 0.91581 D37 -3.06104 0.00124 0.08571 -0.02551 0.03446 -3.02658 D38 3.05024 0.00210 0.02884 0.00374 0.03392 3.08416 D39 -1.22933 0.00361 -0.01137 0.02793 0.02292 -1.20640 D40 1.11132 0.00010 0.05707 -0.03125 0.02307 1.13439 D41 1.05201 -0.00858 -0.06702 -0.04428 -0.09702 0.95499 D42 3.05562 -0.00708 -0.10723 -0.02008 -0.10801 2.94761 D43 -0.88691 -0.01059 -0.03879 -0.07927 -0.10787 -0.99478 D44 1.02927 -0.00669 -0.04257 -0.02637 -0.07012 0.95915 D45 3.05539 -0.01199 -0.13592 -0.03967 -0.16334 2.89205 D46 -1.74400 0.01032 0.13923 0.07414 0.19708 -1.54692 D47 3.05684 -0.00244 -0.04019 -0.00775 -0.04756 3.00927 D48 -1.20023 -0.00773 -0.13354 -0.02105 -0.14078 -1.34101 D49 0.28357 0.01458 0.14160 0.09276 0.21964 0.50320 D50 -1.19593 0.01102 0.14337 0.03434 0.16942 -1.02650 D51 0.83019 0.00572 0.05002 0.02103 0.07620 0.90639 D52 2.31399 0.02803 0.32516 0.13485 0.43662 2.75061 D53 0.13315 -0.00082 -0.01072 0.00188 -0.00589 0.12726 D54 -1.90633 -0.00392 -0.05346 -0.00936 -0.05113 -1.95746 D55 2.20434 0.00254 0.06079 0.00990 0.06261 2.26695 D56 2.34483 -0.00035 0.00259 -0.01675 -0.01497 2.32986 D57 0.30535 -0.00345 -0.04015 -0.02799 -0.06021 0.24514 D58 -1.86717 0.00301 0.07410 -0.00873 0.05353 -1.81363 D59 -1.91775 -0.00056 -0.01595 0.00157 -0.01520 -1.93295 D60 2.32596 -0.00365 -0.05869 -0.00967 -0.06044 2.26552 D61 0.15344 0.00280 0.05556 0.00959 0.05330 0.20674 D62 -0.07201 0.00532 0.03164 0.02137 0.05068 -0.02133 D63 -1.77861 -0.00677 -0.10811 -0.02636 -0.13536 -1.91397 D64 2.82653 -0.00636 -0.10037 -0.04762 -0.16544 2.66109 D65 1.68484 0.01420 0.15634 0.06455 0.21573 1.90057 D66 -0.02176 0.00211 0.01660 0.01682 0.02969 0.00793 D67 -1.69981 0.00252 0.02434 -0.00444 -0.00039 -1.70020 D68 -2.74918 0.00898 0.12580 0.05343 0.19100 -2.55818 D69 1.82741 -0.00311 -0.01394 0.00570 0.00496 1.83236 D70 0.14936 -0.00270 -0.00620 -0.01556 -0.02512 0.12424 D71 -2.55184 0.00852 0.05801 0.05235 0.10656 -2.44528 D72 0.63705 0.01257 0.15219 0.05914 0.20698 0.84403 D73 -0.07612 -0.00119 -0.04192 -0.00294 -0.03943 -0.11555 D74 3.11276 0.00285 0.05226 0.00385 0.06099 -3.10943 D75 2.18275 -0.01547 -0.20606 -0.05986 -0.26858 1.91417 D76 -0.91154 -0.01143 -0.11189 -0.05308 -0.16816 -1.07970 D77 2.61361 -0.01143 -0.11445 -0.07290 -0.16922 2.44439 D78 -0.43976 -0.01754 -0.22447 -0.08781 -0.29848 -0.73824 D79 -0.17088 0.00464 0.06125 0.02242 0.08125 -0.08962 D80 3.05894 -0.00147 -0.04877 0.00751 -0.04800 3.01094 D81 -2.19073 0.01446 0.20002 0.04708 0.24894 -1.94179 D82 1.03908 0.00835 0.09000 0.03218 0.11969 1.15877 D83 0.12862 -0.00574 -0.08661 -0.02743 -0.11061 0.01801 D84 -3.08518 -0.00012 0.00418 -0.01462 -0.00518 -3.09036 D85 -0.03391 0.00469 0.07850 0.02085 0.09586 0.06195 D86 3.06936 0.00171 0.00227 0.01579 0.01536 3.08472 Item Value Threshold Converged? Maximum Force 0.056691 0.000450 NO RMS Force 0.010116 0.000300 NO Maximum Displacement 0.657454 0.001800 NO RMS Displacement 0.142560 0.001200 NO Predicted change in Energy=-1.345510D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124879 1.208636 0.164934 2 6 0 1.442878 0.664577 -0.256288 3 6 0 1.532714 -0.681815 -0.201887 4 6 0 0.304917 -1.321671 0.349750 5 1 0 0.113640 2.323802 0.044770 6 1 0 2.241259 1.366178 -0.503977 7 1 0 2.402779 -1.302190 -0.413102 8 1 0 0.523824 -2.419029 0.523762 9 6 0 -0.991145 0.462952 -0.638280 10 1 0 -1.064047 0.771454 -1.696727 11 1 0 -1.982740 0.407190 -0.118314 12 6 0 -0.825462 -0.936283 -0.613416 13 1 0 -0.569669 -1.179315 -1.662113 14 1 0 -1.847581 -1.225913 -0.311996 15 6 0 -0.159022 0.794502 1.615237 16 6 0 -0.028343 -0.698439 1.696569 17 1 0 -1.242689 1.156928 1.729043 18 1 0 -1.130657 -1.083158 1.852614 19 8 0 0.578535 0.235097 3.758024 20 6 0 0.370896 -0.996088 3.110511 21 6 0 0.334967 1.337098 2.921845 22 8 0 0.426947 2.440313 3.400644 23 8 0 0.500584 -2.006902 3.756266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486792 0.000000 3 C 2.385448 1.350482 0.000000 4 C 2.543428 2.367999 1.490371 0.000000 5 H 1.121677 2.147215 3.332918 3.663205 0.000000 6 H 2.225157 1.091332 2.188051 3.420936 2.396857 7 H 3.439070 2.194122 1.089261 2.232341 4.312495 8 H 3.667133 3.310855 2.135963 1.132428 4.784571 9 C 1.564196 2.472052 2.805494 2.416787 2.269333 10 H 2.251767 2.893261 3.330121 3.231610 2.613339 11 H 2.272577 3.438044 3.681214 2.905412 2.845138 12 C 2.471772 2.799224 2.407302 1.534265 3.455904 13 H 3.085905 3.070281 2.607639 2.198353 3.956284 14 H 3.169399 3.795283 3.425574 2.253957 4.071135 15 C 1.534759 2.466894 2.888498 2.508962 2.208952 16 C 2.450779 2.799277 2.457908 1.520987 3.447106 17 H 2.078305 3.375828 3.848679 3.231252 2.457234 18 H 3.110781 3.758341 3.387565 2.091976 4.052648 19 O 3.750184 4.128709 4.175174 3.756957 4.285683 20 C 3.687513 3.904136 3.524282 2.780676 4.526214 21 C 2.767887 3.432241 3.907469 3.699410 3.049612 22 O 3.475355 4.190287 4.893734 4.845139 3.372482 23 O 4.835133 4.911752 4.299782 3.480256 5.716636 6 7 8 9 10 6 H 0.000000 7 H 2.674796 0.000000 8 H 4.281777 2.378132 0.000000 9 C 3.358912 3.832121 3.457063 0.000000 10 H 3.563902 4.238700 4.198939 1.104897 0.000000 11 H 4.348627 4.716106 3.831793 1.121042 1.862276 12 C 3.836415 3.255081 2.304838 1.409229 2.036382 13 H 3.965114 3.226542 2.740559 1.980635 2.012736 14 H 4.845038 4.252246 2.783088 1.921511 2.553601 15 C 3.252572 3.882409 3.461846 2.425014 3.433468 16 C 3.775730 3.274993 2.154250 2.779809 3.840277 17 H 4.143435 4.891368 4.166622 2.479737 3.452014 18 H 4.787753 4.203167 2.507530 2.935043 4.005228 19 O 4.712605 4.805144 4.184236 4.673682 5.721894 20 C 4.705643 4.078982 2.956251 4.247044 5.319098 21 C 3.920593 4.729013 4.460377 3.898359 4.858848 22 O 4.437517 5.696920 5.647923 4.715279 5.566987 23 O 5.705899 4.636657 3.258753 5.257135 6.316840 11 12 13 14 15 11 H 0.000000 12 C 1.841015 0.000000 13 H 2.626230 1.106463 0.000000 14 H 1.650092 1.104294 1.859582 0.000000 15 C 2.545812 2.899423 3.847805 3.263056 0.000000 16 C 2.887193 2.455198 3.435843 2.760831 1.500855 17 H 2.126620 3.169025 4.172640 3.195257 1.148320 18 H 2.613760 2.489181 3.560514 2.284710 2.127447 19 O 4.649274 4.738441 5.718113 4.958392 2.334194 20 C 4.234868 3.911838 4.867871 4.085097 2.392252 21 C 3.934345 4.360382 5.306918 4.668005 1.498553 22 O 4.724749 5.392829 6.302893 5.691958 2.497946 23 O 5.196837 4.690282 5.584727 4.761784 3.587054 16 17 18 19 20 16 C 0.000000 17 H 2.217674 0.000000 18 H 1.177902 2.246287 0.000000 19 O 2.342944 2.878089 2.879187 0.000000 20 C 1.499072 3.024498 1.960751 1.406486 0.000000 21 C 2.403479 1.986011 3.024723 1.404610 2.341077 22 O 3.600407 2.688683 4.151792 2.239124 3.449082 23 O 2.496836 4.142277 2.671730 2.243354 1.206468 21 22 23 21 C 0.000000 22 O 1.206147 0.000000 23 O 3.450511 4.462019 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 -1.156153 -1.299337 0.041079 2 6 0 -1.488880 -0.770811 1.390339 3 6 0 -1.562953 0.575928 1.458208 4 6 0 -1.212492 1.240152 0.170889 5 1 0 -1.162408 -2.420901 0.055739 6 1 0 -1.577823 -1.475622 2.218793 7 1 0 -1.743131 1.191367 2.338697 8 1 0 -1.129187 2.354055 0.357095 9 6 0 -2.144802 -0.663118 -0.990671 10 1 0 -3.167985 -1.077700 -0.945766 11 1 0 -1.741077 -0.577779 -2.033005 12 6 0 -2.245458 0.734925 -0.844835 13 1 0 -3.280503 0.877311 -0.480598 14 1 0 -2.085000 1.030310 -1.896723 15 6 0 0.206104 -0.748414 -0.401893 16 6 0 0.148037 0.747716 -0.298013 17 1 0 0.241011 -1.121819 -1.487245 18 1 0 0.146513 1.121319 -1.415095 19 8 0 2.346565 0.039319 0.094463 20 6 0 1.558486 1.194445 -0.056592 21 6 0 1.606149 -1.146118 -0.045008 22 8 0 2.202052 -2.193453 0.007726 23 8 0 2.107803 2.267540 -0.008802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3145586 0.7963673 0.6115401 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 469.4991539108 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.006213 -0.015303 0.006820 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.707177738115E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9985 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 -0.004261876 0.016363777 -0.000008531 2 6 0.010555783 -0.010552565 -0.001563379 3 6 0.011468275 0.017190477 0.006717767 4 6 0.022554400 -0.031033989 0.012458146 5 1 -0.006189209 -0.003543074 -0.000673110 6 1 0.001955211 -0.000858968 -0.004626651 7 1 0.002662707 0.000852838 -0.003991174 8 1 -0.011888217 0.004384593 -0.007768421 9 6 -0.002628969 0.104122744 0.012009071 10 1 -0.001667506 0.021157875 -0.003914160 11 1 -0.012470605 0.050293149 0.003307506 12 6 0.031234055 -0.094282854 -0.001970047 13 1 0.003043979 -0.028026977 -0.007633488 14 1 -0.004891855 -0.044287518 0.001648323 15 6 -0.026561278 0.034393388 -0.013788361 16 6 -0.072003951 -0.030521823 0.011406577 17 1 -0.002525960 -0.008563921 0.000779846 18 1 0.007022603 0.002596774 -0.005596240 19 8 0.002695513 -0.000768598 0.019790294 20 6 0.030677083 0.033087109 -0.026519462 21 6 0.013761727 -0.035567644 -0.018502679 22 8 0.005316166 0.020367010 0.012419908 23 8 0.002141923 -0.016801802 0.016018265 ------------------------------------------------------------------- Cartesian Forces: Max 0.104122744 RMS 0.025356891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165296453 RMS 0.016405982 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.41D-02 DEPred=-1.35D-01 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.58D+00 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00855 0.01796 0.01973 0.02150 Eigenvalues --- 0.02191 0.02428 0.02626 0.02752 0.02944 Eigenvalues --- 0.03116 0.03151 0.03515 0.03882 0.04415 Eigenvalues --- 0.04576 0.04687 0.04931 0.04957 0.05455 Eigenvalues --- 0.06071 0.06605 0.07337 0.07770 0.07924 Eigenvalues --- 0.08438 0.08634 0.09074 0.09866 0.10956 Eigenvalues --- 0.12277 0.13554 0.14370 0.15893 0.15948 Eigenvalues --- 0.16234 0.18265 0.20326 0.21315 0.23063 Eigenvalues --- 0.24770 0.25118 0.25895 0.28238 0.31002 Eigenvalues --- 0.31017 0.31213 0.32058 0.33187 0.33575 Eigenvalues --- 0.33685 0.33694 0.33988 0.34830 0.36528 Eigenvalues --- 0.40373 0.42357 0.47587 0.49743 0.55538 Eigenvalues --- 0.62112 0.96956 0.98213 RFO step: Lambda=-9.96253768D-02 EMin= 3.78662088D-03 Quartic linear search produced a step of -0.24194. Iteration 1 RMS(Cart)= 0.05677845 RMS(Int)= 0.02122080 Iteration 2 RMS(Cart)= 0.02432687 RMS(Int)= 0.00362843 Iteration 3 RMS(Cart)= 0.00451538 RMS(Int)= 0.00135363 Iteration 4 RMS(Cart)= 0.00001130 RMS(Int)= 0.00135362 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80963 0.01849 -0.00764 0.03383 0.02754 2.83717 R2 2.11966 -0.00339 0.00379 -0.01083 -0.00704 2.11262 R3 2.95590 -0.01398 -0.04586 0.03384 -0.00891 2.94699 R4 2.90027 0.00283 0.02212 -0.02284 0.00013 2.90041 R5 2.55204 0.00269 0.00695 -0.00272 0.00458 2.55662 R6 2.06232 0.00193 0.00214 -0.00111 0.00103 2.06335 R7 2.81639 0.01930 -0.00864 0.03570 0.02601 2.84240 R8 2.05840 0.00242 0.00193 0.00028 0.00221 2.06062 R9 2.13998 -0.00774 0.00873 -0.02669 -0.01796 2.12202 R10 2.89934 -0.00312 -0.02310 0.03915 0.01338 2.91272 R11 2.87425 0.00843 0.00603 0.01846 0.02294 2.89719 R12 2.08795 0.00977 -0.00200 0.01782 0.01581 2.10377 R13 2.11846 0.01006 -0.00776 0.02860 0.02084 2.13930 R14 2.66306 0.16530 0.20427 0.28572 0.49055 3.15361 R15 2.09091 0.01409 -0.00285 0.02464 0.02180 2.11271 R16 2.08681 0.01659 -0.00179 0.02647 0.02468 2.11150 R17 2.83621 0.02494 -0.01389 0.12244 0.10718 2.94339 R18 2.17001 -0.00024 0.00080 -0.00076 0.00005 2.17006 R19 2.83186 0.00701 0.00073 0.00793 0.00898 2.84083 R20 2.22591 -0.00816 -0.00178 -0.00742 -0.00920 2.21672 R21 2.83284 0.00501 -0.00108 0.01148 0.00987 2.84271 R22 2.65787 0.00036 0.00136 -0.00304 -0.00161 2.65627 R23 2.65433 0.00404 0.00202 0.00053 0.00310 2.65743 R24 2.27989 0.02288 0.00089 0.02136 0.02224 2.30214 R25 2.27929 0.02396 0.00050 0.02328 0.02378 2.30307 A1 1.92020 0.00337 0.01025 -0.00700 0.00279 1.92299 A2 1.88868 0.00910 0.03025 -0.02930 0.00095 1.88963 A3 1.91024 -0.01321 -0.00384 -0.03080 -0.03374 1.87650 A4 1.99522 -0.01127 -0.02310 0.00421 -0.01878 1.97644 A5 1.94728 0.00788 -0.00798 0.03135 0.02357 1.97085 A6 1.79735 0.00362 -0.00708 0.03018 0.02421 1.82156 A7 1.99586 0.01092 -0.00123 0.04513 0.04423 2.04009 A8 2.06867 -0.00259 0.00593 -0.02471 -0.01878 2.04989 A9 2.21607 -0.00858 -0.00574 -0.02073 -0.02663 2.18944 A10 1.96940 0.00926 -0.00320 0.04724 0.04213 2.01153 A11 2.23082 -0.00830 -0.00582 -0.02141 -0.02603 2.20479 A12 2.07749 -0.00109 0.00699 -0.02435 -0.01624 2.06126 A13 1.88984 0.00607 0.00201 0.01593 0.01705 1.90689 A14 1.84082 0.00546 0.03738 -0.05370 -0.01686 1.82396 A15 1.90958 -0.01397 -0.00189 -0.03887 -0.03675 1.87282 A16 2.07407 -0.01196 -0.04721 0.04092 -0.00579 2.06828 A17 1.87901 0.00806 -0.01280 0.03986 0.02680 1.90581 A18 1.86662 0.00493 0.02138 -0.01270 0.00974 1.87637 A19 1.98874 -0.00519 -0.00368 -0.00308 -0.00780 1.98093 A20 2.00054 -0.01722 0.00894 -0.05956 -0.04805 1.95249 A21 1.96102 -0.01565 -0.01308 -0.04982 -0.05935 1.90167 A22 1.98215 -0.00392 0.00458 -0.02622 -0.02734 1.95481 A23 1.87747 0.01543 0.02235 0.01489 0.03400 1.91148 A24 1.61724 0.03534 -0.02175 0.15309 0.13007 1.74731 A25 1.92528 -0.01723 -0.05762 0.03133 -0.02961 1.89567 A26 1.94927 -0.00377 0.00334 -0.01905 -0.01666 1.93261 A27 2.03163 -0.01405 -0.00488 -0.02331 -0.02918 2.00245 A28 1.80138 0.01820 0.02829 0.01048 0.03971 1.84109 A29 1.72785 0.02986 0.02910 0.04407 0.07756 1.80541 A30 1.99882 -0.00577 0.00095 -0.02572 -0.02559 1.97323 A31 1.87918 0.00805 0.00155 0.02267 0.02410 1.90328 A32 1.75489 0.00316 -0.05505 0.11566 0.05839 1.81328 A33 2.29863 -0.00607 0.01990 -0.07135 -0.05001 2.24862 A34 1.97224 -0.00026 0.05744 -0.10093 -0.04344 1.92880 A35 1.85899 -0.01009 0.00122 -0.02703 -0.02640 1.83259 A36 1.68142 0.00677 -0.01737 0.05325 0.03635 1.71777 A37 1.95917 0.00699 -0.00425 0.02949 0.02477 1.98394 A38 1.76045 0.00304 -0.05539 0.11382 0.05726 1.81771 A39 2.33990 -0.01290 0.02540 -0.09278 -0.06722 2.27268 A40 1.82408 0.00370 0.04460 -0.06247 -0.01835 1.80573 A41 1.84607 -0.00276 0.00207 -0.02223 -0.01861 1.82746 A42 1.63026 0.00806 -0.02058 0.06877 0.04748 1.67774 A43 1.96829 -0.00745 -0.00436 -0.00562 -0.01002 1.95827 A44 1.87522 0.00897 -0.00079 0.02768 0.02622 1.90144 A45 2.34596 0.00020 -0.00170 -0.00388 -0.00459 2.34137 A46 2.06136 -0.00916 0.00190 -0.02571 -0.02288 2.03848 A47 1.86727 0.01166 0.00011 0.02833 0.02881 1.89608 A48 2.34961 -0.00111 -0.00039 -0.00642 -0.00650 2.34312 A49 2.05790 -0.01017 0.00211 -0.02623 -0.02397 2.03392 D1 -3.09390 -0.00415 -0.00597 -0.02369 -0.02901 -3.12291 D2 0.11951 -0.00036 0.00541 -0.01865 -0.01279 0.10672 D3 -0.90280 -0.00982 -0.00550 -0.04307 -0.05003 -0.95284 D4 2.31060 -0.00604 0.00587 -0.03803 -0.03381 2.27679 D5 1.04374 -0.00746 -0.00003 -0.03789 -0.03793 1.00581 D6 -2.02604 -0.00367 0.01134 -0.03284 -0.02171 -2.04775 D7 -1.29357 -0.01213 -0.02117 0.01278 -0.00844 -1.30201 D8 2.66448 0.01716 -0.03395 0.11765 0.08386 2.74834 D9 0.84748 -0.00784 -0.00459 -0.00909 -0.01466 0.83281 D10 0.85262 -0.00864 -0.00212 -0.01543 -0.01683 0.83579 D11 -1.47251 0.02064 -0.01490 0.08944 0.07547 -1.39704 D12 2.99367 -0.00435 0.01446 -0.03730 -0.02305 2.97062 D13 2.96815 -0.00269 -0.02607 0.04540 0.01788 2.98603 D14 0.64302 0.02659 -0.03885 0.15027 0.11018 0.75320 D15 -1.17398 0.00160 -0.00949 0.02353 0.01166 -1.16233 D16 -0.94414 0.00679 0.00573 0.02743 0.03354 -0.91061 D17 -3.01156 0.00252 -0.03393 0.07795 0.04393 -2.96762 D18 1.37900 -0.00731 0.04135 -0.07867 -0.03790 1.34109 D19 -3.07353 0.00638 0.00065 0.03663 0.03801 -3.03552 D20 1.14224 0.00211 -0.03900 0.08714 0.04841 1.19065 D21 -0.75039 -0.00773 0.03627 -0.06947 -0.03343 -0.78381 D22 1.06182 0.01345 0.03503 -0.00387 0.03199 1.09380 D23 -1.00560 0.00917 -0.00462 0.04664 0.04238 -0.96321 D24 -2.89823 -0.00066 0.07065 -0.10997 -0.03945 -2.93768 D25 -0.05942 0.00200 -0.00195 0.01365 0.01064 -0.04878 D26 -3.08645 0.00323 0.01363 -0.00086 0.01254 -3.07391 D27 3.00319 -0.00177 -0.01350 0.00827 -0.00629 2.99690 D28 -0.02384 -0.00054 0.00208 -0.00624 -0.00439 -0.02823 D29 -2.97795 0.00036 0.00501 0.00666 0.01153 -2.96641 D30 1.06767 0.00772 0.03826 -0.01867 0.01906 1.08673 D31 -0.93464 0.00572 -0.01009 0.04187 0.03242 -0.90222 D32 0.06019 -0.00136 -0.01043 0.01943 0.00866 0.06885 D33 -2.17738 0.00601 0.02282 -0.00590 0.01619 -2.16119 D34 2.10349 0.00400 -0.02553 0.05464 0.02955 2.13305 D35 -1.07681 0.00666 -0.01096 0.03069 0.02354 -1.05327 D36 0.91581 0.01638 -0.00830 0.05126 0.04479 0.96061 D37 -3.02658 -0.01101 -0.00834 -0.03256 -0.03668 -3.06326 D38 3.08416 0.00212 -0.00821 0.02635 0.01856 3.10271 D39 -1.20640 0.01183 -0.00555 0.04692 0.03981 -1.16659 D40 1.13439 -0.01555 -0.00558 -0.03689 -0.04167 1.09273 D41 0.95499 -0.00442 0.02347 -0.04521 -0.02181 0.93317 D42 2.94761 0.00530 0.02613 -0.02464 -0.00056 2.94705 D43 -0.99478 -0.02209 0.02610 -0.10846 -0.08204 -1.07682 D44 0.95915 -0.01019 0.01696 -0.07712 -0.05996 0.89919 D45 2.89205 -0.00191 0.03952 -0.07958 -0.04024 2.85181 D46 -1.54692 0.00707 -0.04768 0.09833 0.05168 -1.49524 D47 3.00927 -0.00600 0.01151 -0.05679 -0.04520 2.96408 D48 -1.34101 0.00228 0.03406 -0.05924 -0.02548 -1.36649 D49 0.50320 0.01126 -0.05314 0.11866 0.06644 0.56965 D50 -1.02650 -0.01230 -0.04099 0.01113 -0.02774 -1.05424 D51 0.90639 -0.00403 -0.01844 0.00868 -0.00802 0.89838 D52 2.75061 0.00495 -0.10563 0.18658 0.08390 2.83451 D53 0.12726 0.00245 0.00143 0.00401 0.00470 0.13196 D54 -1.95746 0.00495 0.01237 0.00544 0.01694 -1.94052 D55 2.26695 -0.00484 -0.01515 0.01439 -0.00039 2.26655 D56 2.32986 -0.00362 0.00362 -0.02346 -0.02171 2.30815 D57 0.24514 -0.00112 0.01457 -0.02203 -0.00947 0.23567 D58 -1.81363 -0.01091 -0.01295 -0.01309 -0.02681 -1.84044 D59 -1.93295 0.00856 0.00368 0.00882 0.01460 -1.91835 D60 2.26552 0.01106 0.01462 0.01025 0.02684 2.29236 D61 0.20674 0.00127 -0.01290 0.01919 0.00950 0.21625 D62 -0.02133 0.00278 -0.01226 0.03031 0.01958 -0.00174 D63 -1.91397 -0.00550 0.03275 -0.08093 -0.04765 -1.96161 D64 2.66109 -0.01457 0.04003 -0.12860 -0.08753 2.57356 D65 1.90057 0.01101 -0.05219 0.13134 0.08044 1.98101 D66 0.00793 0.00272 -0.00718 0.02010 0.01321 0.02114 D67 -1.70020 -0.00635 0.00009 -0.02756 -0.02668 -1.72687 D68 -2.55818 0.01357 -0.04621 0.13734 0.09201 -2.46617 D69 1.83236 0.00529 -0.00120 0.02610 0.02478 1.85715 D70 0.12424 -0.00378 0.00608 -0.02156 -0.01510 0.10913 D71 -2.44528 0.00843 -0.02578 0.06795 0.04078 -2.40450 D72 0.84403 0.00564 -0.05008 0.10704 0.05597 0.90000 D73 -0.11555 0.00037 0.00954 -0.02070 -0.01122 -0.12677 D74 -3.10943 -0.00242 -0.01476 0.01840 0.00397 -3.10546 D75 1.91417 -0.00002 0.06498 -0.11623 -0.05166 1.86252 D76 -1.07970 -0.00282 0.04068 -0.07713 -0.03647 -1.11617 D77 2.44439 -0.00934 0.04094 -0.09985 -0.05842 2.38597 D78 -0.73824 -0.00914 0.07221 -0.16052 -0.08806 -0.82630 D79 -0.08962 0.00439 -0.01966 0.05280 0.03301 -0.05661 D80 3.01094 0.00460 0.01161 -0.00788 0.00337 3.01430 D81 -1.94179 -0.00159 -0.06023 0.10012 0.04076 -1.90103 D82 1.15877 -0.00139 -0.02896 0.03944 0.01111 1.16989 D83 0.01801 -0.00433 0.02676 -0.06870 -0.04154 -0.02353 D84 -3.09036 -0.00467 0.00125 -0.01991 -0.01797 -3.10833 D85 0.06195 0.00317 -0.02319 0.05946 0.03578 0.09772 D86 3.08472 0.00592 -0.00372 0.02899 0.02438 3.10910 Item Value Threshold Converged? Maximum Force 0.165296 0.000450 NO RMS Force 0.016406 0.000300 NO Maximum Displacement 0.500685 0.001800 NO RMS Displacement 0.082908 0.001200 NO Predicted change in Energy=-8.893040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087497 1.263648 0.172158 2 6 0 1.406183 0.663474 -0.221483 3 6 0 1.508863 -0.683976 -0.156742 4 6 0 0.292585 -1.395663 0.369175 5 1 0 0.120603 2.375360 0.058934 6 1 0 2.222782 1.350359 -0.452902 7 1 0 2.406009 -1.273379 -0.348515 8 1 0 0.545377 -2.474108 0.553590 9 6 0 -1.030258 0.591059 -0.682378 10 1 0 -1.051958 0.940529 -1.739146 11 1 0 -2.045403 0.672141 -0.187920 12 6 0 -0.818212 -1.063846 -0.646591 13 1 0 -0.505299 -1.347172 -1.681833 14 1 0 -1.830934 -1.449655 -0.374506 15 6 0 -0.212103 0.817887 1.609947 16 6 0 -0.084886 -0.731948 1.698642 17 1 0 -1.300684 1.142549 1.778110 18 1 0 -1.186287 -1.085649 1.893129 19 8 0 0.643747 0.234502 3.734995 20 6 0 0.416631 -0.994798 3.092305 21 6 0 0.371812 1.330481 2.896887 22 8 0 0.509129 2.437879 3.386907 23 8 0 0.592271 -2.001749 3.755108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501365 0.000000 3 C 2.433454 1.352906 0.000000 4 C 2.674474 2.414337 1.504134 0.000000 5 H 1.117952 2.159144 3.366499 3.787669 0.000000 6 H 2.226580 1.091879 2.176215 3.455735 2.394109 7 H 3.476076 2.183389 1.090433 2.235306 4.324626 8 H 3.784966 3.344570 2.153474 1.122924 4.893103 9 C 1.559482 2.480708 2.889488 2.608207 2.248944 10 H 2.248521 2.902158 3.420646 3.422076 2.582001 11 H 2.242499 3.451761 3.804318 3.170545 2.766491 12 C 2.628286 2.848207 2.408221 1.541348 3.634181 13 H 3.256543 3.135137 2.612006 2.201273 4.156834 14 H 3.367675 3.868805 3.433355 2.250624 4.315912 15 C 1.534829 2.448842 2.887647 2.587282 2.223074 16 C 2.518388 2.803100 2.446382 1.533128 3.519408 17 H 2.126217 3.399268 3.869548 3.311514 2.548617 18 H 3.178595 3.775171 3.409860 2.146067 4.129263 19 O 3.749983 4.052042 4.091167 3.756261 4.286069 20 C 3.706234 3.835397 3.441786 2.755271 4.543890 21 C 2.740338 3.352470 3.830871 3.718529 3.034610 22 O 3.448362 4.119915 4.827307 4.883609 3.351159 23 O 4.873926 4.855836 4.228385 3.452780 5.748326 6 7 8 9 10 6 H 0.000000 7 H 2.632199 0.000000 8 H 4.295726 2.391129 0.000000 9 C 3.348352 3.923713 3.661352 0.000000 10 H 3.542076 4.335064 4.412240 1.113265 0.000000 11 H 4.329850 4.860649 4.142567 1.132071 1.861524 12 C 3.887614 3.244743 2.299707 1.668818 2.294740 13 H 4.028569 3.202951 2.714963 2.243041 2.352806 14 H 4.927355 4.240687 2.749131 2.213680 2.860423 15 C 3.235357 3.881170 3.539336 2.444501 3.454971 16 C 3.780274 3.269336 2.177957 2.883285 3.943450 17 H 4.175573 4.909055 4.241180 2.535996 3.531822 18 H 4.802056 4.238490 2.592459 3.077163 4.161353 19 O 4.612697 4.696204 4.179424 4.737364 5.774090 20 C 4.618488 3.984278 2.941089 4.342427 5.407880 21 C 3.827214 4.631488 4.471695 3.914548 4.865386 22 O 4.343205 5.596871 5.670680 4.726472 5.563764 23 O 5.621614 4.545315 3.236516 5.389484 6.445721 11 12 13 14 15 11 H 0.000000 12 C 2.174863 0.000000 13 H 2.946409 1.117997 0.000000 14 H 2.140754 1.117355 1.864649 0.000000 15 C 2.571878 3.000041 3.950856 3.420587 0.000000 16 C 3.061733 2.479524 3.461627 2.803877 1.557575 17 H 2.154336 3.313628 4.336192 3.410930 1.148344 18 H 2.856338 2.566345 3.648629 2.385422 2.157006 19 O 4.776225 4.798055 5.758822 5.084135 2.364032 20 C 4.427209 3.938140 4.875092 4.156588 2.424566 21 C 3.973962 4.439053 5.376228 4.825272 1.503304 22 O 4.735277 5.503909 6.406856 5.893813 2.510405 23 O 5.445593 4.716362 5.585110 4.819797 3.633054 16 17 18 19 20 16 C 0.000000 17 H 2.235670 0.000000 18 H 1.173036 2.234096 0.000000 19 O 2.368896 2.904267 2.912781 0.000000 20 C 1.504296 3.040483 2.003902 1.405635 0.000000 21 C 2.428575 2.020946 3.045141 1.406252 2.333907 22 O 3.640178 2.746184 4.185816 2.234762 3.446537 23 O 2.509978 4.168742 2.733034 2.236934 1.218239 21 22 23 21 C 0.000000 22 O 1.218731 0.000000 23 O 3.448029 4.455646 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 -1.144848 -1.354456 0.051648 2 6 0 -1.410718 -0.748166 1.399172 3 6 0 -1.469748 0.602002 1.461757 4 6 0 -1.192796 1.317066 0.167771 5 1 0 -1.138718 -2.469976 0.125088 6 1 0 -1.455534 -1.424309 2.255338 7 1 0 -1.594147 1.202002 2.363738 8 1 0 -1.085749 2.416810 0.367925 9 6 0 -2.210126 -0.809419 -0.948404 10 1 0 -3.218606 -1.260901 -0.812426 11 1 0 -1.855626 -0.878597 -2.021310 12 6 0 -2.313776 0.847672 -0.780294 13 1 0 -3.318991 1.039775 -0.330234 14 1 0 -2.225487 1.221235 -1.829646 15 6 0 0.184604 -0.781666 -0.458422 16 6 0 0.131991 0.773014 -0.379431 17 1 0 0.232259 -1.127605 -1.552382 18 1 0 0.134801 1.103857 -1.504841 19 8 0 2.337373 0.036939 0.074608 20 6 0 1.547721 1.188613 -0.086356 21 6 0 1.585504 -1.144727 -0.051497 22 8 0 2.199904 -2.193314 0.039523 23 8 0 2.122592 2.261138 -0.028745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786769 0.7974672 0.6036918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0516402563 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.006259 -0.010135 0.000860 Ang= 1.37 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) = -0.115823620955 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9975 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 0.000255067 -0.017081885 -0.003419854 2 6 0.001690057 -0.012850147 0.001765927 3 6 0.001906776 0.017828356 0.009111647 4 6 0.010894313 0.017032695 0.003880249 5 1 -0.005212704 -0.001604459 0.001117979 6 1 0.001997245 -0.000454211 -0.004985984 7 1 0.002365372 0.000700384 -0.003980445 8 1 -0.010472628 0.001359771 -0.005913258 9 6 0.011322946 -0.053071197 0.019690936 10 1 0.002401998 -0.000442042 0.006259589 11 1 0.009387886 0.011515862 -0.007451774 12 6 -0.000271814 0.055340128 0.002563239 13 1 -0.002838830 -0.004588623 0.005763015 14 1 0.008075554 -0.006769668 -0.001128141 15 6 -0.020498373 -0.000767221 -0.005727039 16 6 -0.062202219 -0.001010606 0.008527035 17 1 0.002811990 -0.006930633 -0.002107319 18 1 0.011439012 0.001626812 -0.008253601 19 8 0.002687797 0.000038959 0.006690826 20 6 0.022138865 0.014821742 -0.015778603 21 6 0.008598934 -0.014126985 -0.007599867 22 8 0.003234324 -0.002639684 -0.000068626 23 8 0.000288432 0.002072650 0.001044068 ------------------------------------------------------------------- Cartesian Forces: Max 0.062202219 RMS 0.014472656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847921 RMS 0.006345442 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.51D-02 DEPred=-8.89D-02 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 4.0363D+00 2.0621D+00 Trust test= 5.07D-01 RLast= 6.87D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00875 0.01940 0.02054 0.02164 Eigenvalues --- 0.02397 0.02520 0.02666 0.02780 0.03034 Eigenvalues --- 0.03160 0.03211 0.03598 0.04046 0.04558 Eigenvalues --- 0.04635 0.04856 0.04894 0.05119 0.05443 Eigenvalues --- 0.06211 0.06754 0.07264 0.07477 0.07847 Eigenvalues --- 0.07983 0.08548 0.09155 0.09679 0.10468 Eigenvalues --- 0.12093 0.13516 0.14282 0.15878 0.15905 Eigenvalues --- 0.16200 0.18161 0.20121 0.21131 0.23434 Eigenvalues --- 0.24727 0.25310 0.27616 0.29213 0.30998 Eigenvalues --- 0.31025 0.31085 0.33045 0.33494 0.33606 Eigenvalues --- 0.33684 0.33752 0.34750 0.36156 0.38792 Eigenvalues --- 0.42296 0.44258 0.49495 0.50403 0.55439 Eigenvalues --- 0.61838 0.96955 0.98129 RFO step: Lambda=-3.19296658D-02 EMin= 4.23114056D-03 Quartic linear search produced a step of -0.16730. Iteration 1 RMS(Cart)= 0.05534687 RMS(Int)= 0.00250512 Iteration 2 RMS(Cart)= 0.00296994 RMS(Int)= 0.00127620 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00127619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83717 -0.00223 -0.00461 0.01141 0.00708 2.84424 R2 2.11262 -0.00186 0.00118 -0.00409 -0.00292 2.10971 R3 2.94699 -0.02015 0.00149 -0.13444 -0.13323 2.81376 R4 2.90041 -0.01064 -0.00002 -0.03751 -0.03785 2.86256 R5 2.55662 -0.02376 -0.00077 -0.04229 -0.04282 2.51381 R6 2.06335 0.00226 -0.00017 0.00658 0.00641 2.06976 R7 2.84240 0.00134 -0.00435 0.01864 0.01425 2.85665 R8 2.06062 0.00227 -0.00037 0.00690 0.00653 2.06715 R9 2.12202 -0.00463 0.00300 -0.01426 -0.01125 2.11077 R10 2.91272 -0.01509 -0.00224 -0.05477 -0.05756 2.85517 R11 2.89719 -0.01196 -0.00384 -0.05262 -0.05548 2.84171 R12 2.10377 -0.00613 -0.00265 -0.00458 -0.00723 2.09654 R13 2.13930 -0.01085 -0.00349 -0.01633 -0.01982 2.11949 R14 3.15361 -0.04285 -0.08207 -0.07705 -0.16028 2.99333 R15 2.11271 -0.00497 -0.00365 0.00023 -0.00341 2.10929 R16 2.11150 -0.00526 -0.00413 0.00120 -0.00293 2.10857 R17 2.94339 -0.02654 -0.01793 -0.06797 -0.08286 2.86053 R18 2.17006 -0.00493 -0.00001 -0.00890 -0.00891 2.16115 R19 2.84083 -0.00223 -0.00150 0.01771 0.01621 2.85705 R20 2.21672 -0.01260 0.00154 -0.03055 -0.02901 2.18771 R21 2.84271 -0.00431 -0.00165 0.01102 0.01050 2.85321 R22 2.65627 -0.00372 0.00027 -0.01045 -0.01155 2.64472 R23 2.65743 -0.00284 -0.00052 -0.00622 -0.00884 2.64859 R24 2.30214 -0.00110 -0.00372 0.00899 0.00526 2.30740 R25 2.30307 -0.00206 -0.00398 0.00877 0.00479 2.30786 A1 1.92299 -0.00276 -0.00047 -0.00239 -0.00252 1.92047 A2 1.88963 0.00123 -0.00016 0.02160 0.02160 1.91123 A3 1.87650 0.00425 0.00564 0.00209 0.00740 1.88390 A4 1.97644 0.00181 0.00314 -0.01802 -0.01543 1.96101 A5 1.97085 0.00079 -0.00394 0.00658 0.00194 1.97278 A6 1.82156 -0.00516 -0.00405 -0.00841 -0.01151 1.81006 A7 2.04009 -0.00383 -0.00740 -0.02012 -0.02748 2.01261 A8 2.04989 0.00436 0.00314 0.02362 0.02663 2.07652 A9 2.18944 -0.00035 0.00445 -0.00136 0.00287 2.19231 A10 2.01153 -0.00191 -0.00705 -0.01251 -0.02010 1.99143 A11 2.20479 -0.00162 0.00435 -0.00560 -0.00159 2.20320 A12 2.06126 0.00391 0.00272 0.02358 0.02587 2.08712 A13 1.90689 -0.00069 -0.00285 0.01640 0.01394 1.92082 A14 1.82396 0.00139 0.00282 0.01778 0.01992 1.84388 A15 1.87282 0.00382 0.00615 0.01232 0.01916 1.89199 A16 2.06828 -0.00181 0.00097 -0.04641 -0.04566 2.02262 A17 1.90581 0.00196 -0.00448 0.01850 0.01178 1.91759 A18 1.87637 -0.00411 -0.00163 -0.01409 -0.01474 1.86163 A19 1.98093 -0.00341 0.00131 -0.04249 -0.04234 1.93860 A20 1.95249 -0.00445 0.00804 -0.05432 -0.04998 1.90251 A21 1.90167 0.00537 0.00993 0.02199 0.03199 1.93366 A22 1.95481 -0.00037 0.00457 -0.03247 -0.03102 1.92379 A23 1.91148 -0.00115 -0.00569 0.02044 0.01517 1.92665 A24 1.74731 0.00539 -0.02176 0.10905 0.08859 1.83590 A25 1.89567 0.00010 0.00495 -0.01345 -0.00784 1.88783 A26 1.93261 -0.00093 0.00279 -0.02644 -0.02467 1.90794 A27 2.00245 -0.00450 0.00488 -0.05771 -0.05354 1.94891 A28 1.84109 0.00244 -0.00664 0.06181 0.05456 1.89566 A29 1.80541 0.00563 -0.01298 0.09356 0.08070 1.88611 A30 1.97323 -0.00154 0.00428 -0.03684 -0.03729 1.93593 A31 1.90328 0.00004 -0.00403 0.00514 0.00125 1.90452 A32 1.81328 0.00323 -0.00977 0.03376 0.02517 1.83845 A33 2.24862 -0.00494 0.00837 -0.06274 -0.05794 2.19068 A34 1.92880 -0.00380 0.00727 -0.01317 -0.00678 1.92202 A35 1.83259 0.00004 0.00442 -0.01002 -0.00507 1.82752 A36 1.71777 0.00551 -0.00608 0.05590 0.05105 1.76882 A37 1.98394 -0.00157 -0.00414 -0.00986 -0.01647 1.96747 A38 1.81771 0.00087 -0.00958 0.02577 0.01844 1.83614 A39 2.27268 -0.00794 0.01125 -0.09353 -0.08542 2.18726 A40 1.80573 0.00130 0.00307 0.03887 0.04121 1.84694 A41 1.82746 0.00305 0.00311 0.00674 0.00626 1.83372 A42 1.67774 0.00792 -0.00794 0.08511 0.07776 1.75550 A43 1.95827 -0.01002 0.00168 -0.04196 -0.04069 1.91758 A44 1.90144 0.00316 -0.00439 0.02058 0.01873 1.92017 A45 2.34137 0.00068 0.00077 0.00152 0.00087 2.34224 A46 2.03848 -0.00380 0.00383 -0.02065 -0.01830 2.02017 A47 1.89608 0.00406 -0.00482 0.02777 0.02335 1.91943 A48 2.34312 0.00072 0.00109 0.00166 0.00181 2.34492 A49 2.03392 -0.00434 0.00401 -0.02184 -0.01886 2.01507 D1 -3.12291 0.00085 0.00485 0.00306 0.00788 -3.11503 D2 0.10672 -0.00111 0.00214 -0.02187 -0.02026 0.08646 D3 -0.95284 0.00214 0.00837 -0.00650 0.00144 -0.95140 D4 2.27679 0.00018 0.00566 -0.03143 -0.02670 2.25009 D5 1.00581 -0.00117 0.00635 -0.00493 0.00224 1.00805 D6 -2.04775 -0.00313 0.00363 -0.02986 -0.02590 -2.07365 D7 -1.30201 0.00079 0.00141 -0.00977 -0.00741 -1.30943 D8 2.74834 0.00803 -0.01403 0.11805 0.10241 2.85075 D9 0.83281 0.00092 0.00245 0.00366 0.00575 0.83856 D10 0.83579 -0.00064 0.00282 -0.00925 -0.00554 0.83025 D11 -1.39704 0.00660 -0.01263 0.11857 0.10428 -1.29276 D12 2.97062 -0.00051 0.00386 0.00417 0.00762 2.97824 D13 2.98603 -0.00212 -0.00299 -0.01741 -0.01955 2.96648 D14 0.75320 0.00513 -0.01843 0.11040 0.09027 0.84347 D15 -1.16233 -0.00198 -0.00195 -0.00399 -0.00639 -1.16872 D16 -0.91061 -0.00271 -0.00561 -0.03591 -0.04246 -0.95307 D17 -2.96762 -0.00003 -0.00735 -0.04068 -0.04855 -3.01617 D18 1.34109 -0.00800 0.00634 -0.11486 -0.10756 1.23354 D19 -3.03552 -0.00269 -0.00636 -0.03852 -0.04569 -3.08121 D20 1.19065 0.00000 -0.00810 -0.04329 -0.05178 1.13888 D21 -0.78381 -0.00798 0.00559 -0.11748 -0.11079 -0.89460 D22 1.09380 -0.00190 -0.00535 -0.01447 -0.02023 1.07357 D23 -0.96321 0.00078 -0.00709 -0.01924 -0.02632 -0.98953 D24 -2.93768 -0.00719 0.00660 -0.09342 -0.08533 -3.02301 D25 -0.04878 0.00144 -0.00178 0.02075 0.01821 -0.03057 D26 -3.07391 -0.00281 -0.00210 -0.03738 -0.04012 -3.11403 D27 2.99690 0.00383 0.00105 0.04920 0.04967 3.04657 D28 -0.02823 -0.00043 0.00073 -0.00893 -0.00865 -0.03689 D29 -2.96641 -0.00485 -0.00193 -0.06116 -0.06401 -3.03043 D30 1.08673 -0.00313 -0.00319 -0.02594 -0.02956 1.05717 D31 -0.90222 -0.00073 -0.00542 -0.02333 -0.03059 -0.93281 D32 0.06885 -0.00132 -0.00145 -0.00991 -0.01160 0.05725 D33 -2.16119 0.00040 -0.00271 0.02531 0.02285 -2.13834 D34 2.13305 0.00280 -0.00494 0.02793 0.02182 2.15486 D35 -1.05327 -0.00074 -0.00394 -0.00394 -0.00799 -1.06127 D36 0.96061 0.00174 -0.00749 0.04805 0.03930 0.99991 D37 -3.06326 -0.00518 0.00614 -0.07780 -0.07118 -3.13445 D38 3.10271 0.00021 -0.00310 -0.00979 -0.01228 3.09043 D39 -1.16659 0.00269 -0.00666 0.04220 0.03502 -1.13157 D40 1.09273 -0.00423 0.00697 -0.08365 -0.07547 1.01725 D41 0.93317 0.00249 0.00365 0.01219 0.01648 0.94965 D42 2.94705 0.00496 0.00009 0.06418 0.06377 3.01083 D43 -1.07682 -0.00195 0.01372 -0.06167 -0.04671 -1.12353 D44 0.89919 -0.00023 0.01003 -0.00136 0.00948 0.90867 D45 2.85181 0.00110 0.00673 0.05488 0.06128 2.91309 D46 -1.49524 0.00864 -0.00865 0.14756 0.13580 -1.35944 D47 2.96408 0.00217 0.00756 0.03510 0.04422 3.00830 D48 -1.36649 0.00350 0.00426 0.09133 0.09602 -1.27047 D49 0.56965 0.01104 -0.01112 0.18402 0.17054 0.74019 D50 -1.05424 -0.00170 0.00464 -0.02095 -0.01535 -1.06959 D51 0.89838 -0.00037 0.00134 0.03529 0.03644 0.93482 D52 2.83451 0.00717 -0.01404 0.12798 0.11096 2.94548 D53 0.13196 0.00104 -0.00079 0.00854 0.00825 0.14021 D54 -1.94052 0.00077 -0.00283 0.01303 0.01172 -1.92880 D55 2.26655 -0.00107 0.00007 -0.01399 -0.01371 2.25284 D56 2.30815 -0.00039 0.00363 -0.01636 -0.01306 2.29509 D57 0.23567 -0.00066 0.00158 -0.01187 -0.00959 0.22608 D58 -1.84044 -0.00250 0.00448 -0.03889 -0.03503 -1.87547 D59 -1.91835 0.00141 -0.00244 0.00889 0.00521 -1.91313 D60 2.29236 0.00115 -0.00449 0.01337 0.00868 2.30105 D61 0.21625 -0.00070 -0.00159 -0.01365 -0.01675 0.19950 D62 -0.00174 0.00108 -0.00328 0.02780 0.02457 0.02282 D63 -1.96161 0.00000 0.00797 -0.02043 -0.01345 -1.97506 D64 2.57356 -0.00978 0.01464 -0.12581 -0.11374 2.45982 D65 1.98101 0.00291 -0.01346 0.06395 0.05173 2.03274 D66 0.02114 0.00184 -0.00221 0.01572 0.01372 0.03485 D67 -1.72687 -0.00795 0.00446 -0.08966 -0.08658 -1.81345 D68 -2.46617 0.00773 -0.01539 0.11768 0.10467 -2.36149 D69 1.85715 0.00665 -0.00415 0.06944 0.06666 1.92381 D70 0.10913 -0.00313 0.00253 -0.03593 -0.03363 0.07550 D71 -2.40450 0.00637 -0.00682 0.08574 0.07762 -2.32688 D72 0.90000 0.00317 -0.00936 0.02616 0.01532 0.91532 D73 -0.12677 0.00136 0.00188 0.01608 0.01850 -0.10827 D74 -3.10546 -0.00185 -0.00066 -0.04350 -0.04379 3.13393 D75 1.86252 -0.00073 0.00864 0.01921 0.02847 1.89099 D76 -1.11617 -0.00393 0.00610 -0.04037 -0.03382 -1.14999 D77 2.38597 -0.00606 0.00977 -0.10051 -0.08752 2.29845 D78 -0.82630 -0.00561 0.01473 -0.07433 -0.05710 -0.88339 D79 -0.05661 0.00324 -0.00552 0.03975 0.03502 -0.02159 D80 3.01430 0.00369 -0.00056 0.06593 0.06545 3.07976 D81 -1.90103 -0.00108 -0.00682 -0.02808 -0.03564 -1.93667 D82 1.16989 -0.00064 -0.00186 -0.00190 -0.00521 1.16467 D83 -0.02353 -0.00246 0.00695 -0.03136 -0.02394 -0.04747 D84 -3.10833 -0.00297 0.00301 -0.05307 -0.04870 3.12616 D85 0.09772 0.00009 -0.00599 0.00734 0.00104 0.09876 D86 3.10910 0.00302 -0.00408 0.05645 0.05163 -3.12245 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.006345 0.000300 NO Maximum Displacement 0.221627 0.001800 NO RMS Displacement 0.057138 0.001200 NO Predicted change in Energy=-2.565709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049284 1.222360 0.177873 2 6 0 1.402122 0.661924 -0.170112 3 6 0 1.509148 -0.661167 -0.083293 4 6 0 0.251759 -1.352265 0.392646 5 1 0 0.050105 2.331343 0.049314 6 1 0 2.216668 1.353158 -0.411620 7 1 0 2.411427 -1.250552 -0.270660 8 1 0 0.449189 -2.440167 0.551121 9 6 0 -0.992904 0.556800 -0.651543 10 1 0 -0.972943 0.933359 -1.694932 11 1 0 -1.998980 0.741964 -0.191675 12 6 0 -0.809464 -1.016383 -0.629008 13 1 0 -0.468984 -1.349852 -1.638341 14 1 0 -1.792357 -1.475660 -0.368220 15 6 0 -0.285695 0.789726 1.590400 16 6 0 -0.178479 -0.717169 1.686039 17 1 0 -1.367969 1.118662 1.758837 18 1 0 -1.255965 -1.099341 1.868257 19 8 0 0.713225 0.229095 3.684638 20 6 0 0.441684 -0.981499 3.037030 21 6 0 0.380053 1.302489 2.847240 22 8 0 0.596990 2.413250 3.306190 23 8 0 0.709550 -1.992153 3.667687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505109 0.000000 3 C 2.397308 1.330249 0.000000 4 C 2.591490 2.386837 1.511675 0.000000 5 H 1.116410 2.159411 3.331892 3.705065 0.000000 6 H 2.249925 1.095269 2.160067 3.439044 2.421425 7 H 3.449087 2.164804 1.093887 2.261523 4.302116 8 H 3.703153 3.324339 2.165833 1.116970 4.814393 9 C 1.488979 2.445194 2.840179 2.506800 2.174413 10 H 2.153106 2.835434 3.361647 3.328957 2.458328 11 H 2.136055 3.402112 3.779879 3.129386 2.604409 12 C 2.529917 2.813968 2.408308 1.510891 3.522251 13 H 3.191161 3.115121 2.608729 2.155084 4.082747 14 H 3.311974 3.848793 3.412406 2.184618 4.249973 15 C 1.514800 2.442225 2.850930 2.512289 2.205514 16 C 2.467431 2.800981 2.445763 1.503767 3.467643 17 H 2.125749 3.406297 3.852147 3.255070 2.530612 18 H 3.154580 3.784499 3.412682 2.124766 4.096824 19 O 3.704699 3.939672 3.952640 3.681149 4.251442 20 C 3.631219 3.729483 3.313383 2.676996 4.478248 21 C 2.690976 3.249517 3.703893 3.617901 2.999299 22 O 3.391838 3.974928 4.666118 4.773575 3.303488 23 O 4.790391 4.717254 4.059646 3.368222 5.676276 6 7 8 9 10 6 H 0.000000 7 H 2.614786 0.000000 8 H 4.294201 2.437393 0.000000 9 C 3.315584 3.873121 3.536642 0.000000 10 H 3.463631 4.272234 4.295100 1.109439 0.000000 11 H 4.265398 4.840253 4.083042 1.121585 1.830072 12 C 3.849605 3.249214 2.236978 1.584002 2.228097 13 H 4.002978 3.190170 2.612579 2.209883 2.338852 14 H 4.906768 4.210937 2.607679 2.202337 2.869665 15 C 3.253822 3.860149 3.471651 2.362353 3.359516 16 C 3.797783 3.289496 2.156554 2.783985 3.845306 17 H 4.197081 4.900599 4.174434 2.503257 3.481221 18 H 4.824082 4.248247 2.537757 3.026780 4.111969 19 O 4.505905 4.551662 4.124755 4.671267 5.681454 20 C 4.527071 3.859157 2.882276 4.246172 5.297104 21 C 3.741108 4.512848 4.391402 3.831781 4.753754 22 O 4.191569 5.432263 5.582822 4.651647 5.446649 23 O 5.486643 4.353956 3.159350 5.296344 6.336173 11 12 13 14 15 11 H 0.000000 12 C 2.167485 0.000000 13 H 2.968067 1.116190 0.000000 14 H 2.234215 1.115806 1.838573 0.000000 15 C 2.472533 2.908975 3.877648 3.352342 0.000000 16 C 2.994846 2.418080 3.396495 2.720274 1.513729 17 H 2.084364 3.251484 4.294479 3.381565 1.143629 18 H 2.861083 2.538224 3.602544 2.330486 2.141775 19 O 4.758665 4.741028 5.676689 5.060612 2.387044 20 C 4.399057 3.873813 4.777457 4.102544 2.399803 21 C 3.899870 4.344700 5.279792 4.772490 1.511884 22 O 4.665546 5.406134 6.304412 5.859513 2.521685 23 O 5.450340 4.660592 5.473155 4.776490 3.611714 16 17 18 19 20 16 C 0.000000 17 H 2.188712 0.000000 18 H 1.157685 2.223523 0.000000 19 O 2.384314 2.971769 2.990266 0.000000 20 C 1.509851 3.052752 2.064444 1.399524 0.000000 21 C 2.395697 2.067364 3.066553 1.401576 2.292688 22 O 3.609123 2.816261 4.223670 2.219745 3.408942 23 O 2.518156 4.199639 2.810394 2.221315 1.221025 21 22 23 21 C 0.000000 22 O 1.221265 0.000000 23 O 3.411212 4.421643 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 -1.145125 -1.307322 0.038335 2 6 0 -1.311091 -0.729489 1.418160 3 6 0 -1.335125 0.599136 1.479308 4 6 0 -1.147923 1.282023 0.143725 5 1 0 -1.164357 -2.422554 0.085847 6 1 0 -1.343398 -1.408132 2.277238 7 1 0 -1.422700 1.203141 2.387106 8 1 0 -1.063721 2.386592 0.286758 9 6 0 -2.199316 -0.760419 -0.859795 10 1 0 -3.183075 -1.229342 -0.651987 11 1 0 -1.900957 -0.941350 -1.925721 12 6 0 -2.297518 0.814152 -0.717853 13 1 0 -3.261882 1.067161 -0.215988 14 1 0 -2.252510 1.257279 -1.740905 15 6 0 0.141909 -0.761063 -0.544557 16 6 0 0.108869 0.751278 -0.488811 17 1 0 0.155347 -1.114508 -1.632116 18 1 0 0.068203 1.106904 -1.589770 19 8 0 2.311332 0.025699 0.065844 20 6 0 1.513621 1.161032 -0.116758 21 6 0 1.536824 -1.131428 -0.094185 22 8 0 2.130633 -2.186679 0.064946 23 8 0 2.080323 2.234406 0.015976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3085110 0.8294340 0.6290130 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 470.4860651857 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000177 -0.009142 0.002854 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.137894717375 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9971 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 0.035330517 0.016323443 0.009896970 2 6 0.005038561 0.018025828 -0.001485548 3 6 0.005008096 -0.015928267 0.007029428 4 6 0.031873489 -0.006204031 0.000607872 5 1 -0.002276294 0.003038328 0.002260752 6 1 -0.000951365 0.000039843 -0.002850819 7 1 -0.000582682 -0.000416219 -0.001236764 8 1 -0.004647786 -0.003035992 -0.003657184 9 6 -0.023418287 -0.042317021 -0.019106608 10 1 -0.000921229 -0.000158160 -0.003962529 11 1 -0.003426026 0.004531872 -0.006538001 12 6 -0.010778782 0.029722111 -0.011980739 13 1 -0.003008000 -0.002362332 -0.000590761 14 1 0.000835103 -0.002773794 -0.002269933 15 6 -0.016984574 0.024408351 0.022146727 16 6 -0.044541347 -0.021544983 0.031325679 17 1 0.002545288 -0.002138803 0.000995109 18 1 0.007484121 -0.000150364 -0.002389712 19 8 0.000162245 0.000421182 -0.000687851 20 6 0.017047872 -0.001103014 -0.007100505 21 6 0.008817922 0.002851170 -0.004058574 22 8 -0.000476458 -0.004143775 -0.003488956 23 8 -0.002130384 0.002914628 -0.002858051 ------------------------------------------------------------------- Cartesian Forces: Max 0.044541347 RMS 0.013601150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044630753 RMS 0.005649116 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.21D-02 DEPred=-2.57D-02 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 4.0363D+00 1.8535D+00 Trust test= 8.60D-01 RLast= 6.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00879 0.01914 0.02012 0.02168 Eigenvalues --- 0.02405 0.02536 0.02717 0.02816 0.03081 Eigenvalues --- 0.03154 0.03296 0.03835 0.04028 0.04606 Eigenvalues --- 0.04664 0.04903 0.05055 0.05196 0.05296 Eigenvalues --- 0.06098 0.06657 0.07299 0.07524 0.07869 Eigenvalues --- 0.07934 0.08632 0.09042 0.09417 0.10153 Eigenvalues --- 0.12163 0.13495 0.14222 0.15927 0.15968 Eigenvalues --- 0.17749 0.18049 0.19602 0.21982 0.24094 Eigenvalues --- 0.24900 0.25347 0.28003 0.30591 0.31002 Eigenvalues --- 0.31027 0.31764 0.33027 0.33513 0.33614 Eigenvalues --- 0.33688 0.33763 0.34681 0.35963 0.40079 Eigenvalues --- 0.42095 0.45411 0.49748 0.55183 0.58287 Eigenvalues --- 0.61969 0.96954 0.97945 RFO step: Lambda=-2.70995681D-02 EMin= 4.14038148D-03 Quartic linear search produced a step of 0.10246. Iteration 1 RMS(Cart)= 0.06394920 RMS(Int)= 0.00394812 Iteration 2 RMS(Cart)= 0.00444180 RMS(Int)= 0.00237316 Iteration 3 RMS(Cart)= 0.00003019 RMS(Int)= 0.00237310 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00237310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 0.00311 0.00072 -0.00372 -0.00308 2.84116 R2 2.10971 0.00276 -0.00030 0.00040 0.00010 2.10981 R3 2.81376 0.04463 -0.01365 0.10015 0.08482 2.89858 R4 2.86256 0.01763 -0.00388 0.03430 0.03035 2.89291 R5 2.51381 0.01480 -0.00439 0.03345 0.02874 2.54255 R6 2.06976 -0.00005 0.00066 0.00182 0.00248 2.07224 R7 2.85665 0.00167 0.00146 -0.00454 -0.00326 2.85340 R8 2.06715 -0.00004 0.00067 0.00187 0.00254 2.06969 R9 2.11077 0.00162 -0.00115 -0.00763 -0.00878 2.10198 R10 2.85517 0.02370 -0.00590 0.04659 0.04008 2.89525 R11 2.84171 0.01986 -0.00568 0.04488 0.04167 2.88338 R12 2.09654 0.00366 -0.00074 0.00744 0.00670 2.10324 R13 2.11949 0.00114 -0.00203 -0.00319 -0.00522 2.11427 R14 2.99333 -0.01374 -0.01642 -0.12483 -0.14453 2.84880 R15 2.10929 0.00032 -0.00035 0.00311 0.00276 2.11205 R16 2.10857 -0.00012 -0.00030 0.00036 0.00006 2.10862 R17 2.86053 0.01319 -0.00849 0.07498 0.07539 2.93592 R18 2.16115 -0.00288 -0.00091 -0.01848 -0.01939 2.14176 R19 2.85705 -0.00515 0.00166 -0.03009 -0.02797 2.82907 R20 2.18771 -0.00729 -0.00297 -0.03441 -0.03738 2.15033 R21 2.85321 -0.00480 0.00108 -0.02635 -0.02309 2.83012 R22 2.64472 0.00553 -0.00118 0.00716 0.00217 2.64689 R23 2.64859 0.00477 -0.00091 0.00323 -0.00255 2.64604 R24 2.30740 -0.00436 0.00054 -0.00984 -0.00930 2.29811 R25 2.30786 -0.00516 0.00049 -0.01104 -0.01055 2.29731 A1 1.92047 -0.00023 -0.00026 -0.00564 -0.00547 1.91500 A2 1.91123 -0.00350 0.00221 -0.02282 -0.02035 1.89088 A3 1.88390 0.00025 0.00076 0.01221 0.01258 1.89648 A4 1.96101 0.00218 -0.00158 0.01130 0.00836 1.96937 A5 1.97278 -0.00185 0.00020 -0.00280 -0.00365 1.96914 A6 1.81006 0.00313 -0.00118 0.00776 0.00873 1.81879 A7 2.01261 -0.00113 -0.00282 -0.00807 -0.01110 2.00150 A8 2.07652 0.00028 0.00273 0.00020 0.00290 2.07942 A9 2.19231 0.00093 0.00029 0.00903 0.00932 2.20163 A10 1.99143 0.00130 -0.00206 0.00670 0.00404 1.99547 A11 2.20320 -0.00023 -0.00016 0.00257 0.00209 2.20529 A12 2.08712 -0.00095 0.00265 -0.00704 -0.00471 2.08241 A13 1.92082 0.00011 0.00143 -0.00287 -0.00092 1.91991 A14 1.84388 -0.00117 0.00204 -0.00735 -0.00598 1.83791 A15 1.89199 -0.00028 0.00196 0.01355 0.01636 1.90835 A16 2.02262 -0.00144 -0.00468 0.00040 -0.00565 2.01697 A17 1.91759 0.00024 0.00121 0.00547 0.00441 1.92200 A18 1.86163 0.00259 -0.00151 -0.00856 -0.00717 1.85446 A19 1.93860 0.00192 -0.00434 -0.01384 -0.01859 1.92001 A20 1.90251 0.00166 -0.00512 -0.01469 -0.02097 1.88153 A21 1.93366 -0.00292 0.00328 0.00616 0.00886 1.94253 A22 1.92379 -0.00304 -0.00318 -0.02369 -0.02800 1.89579 A23 1.92665 -0.00001 0.00155 -0.00844 -0.00657 1.92008 A24 1.83590 0.00236 0.00908 0.05760 0.06694 1.90284 A25 1.88783 0.00579 -0.00080 0.03207 0.03190 1.91973 A26 1.90794 -0.00180 -0.00253 -0.01755 -0.02065 1.88728 A27 1.94891 -0.00116 -0.00549 -0.01298 -0.02017 1.92874 A28 1.89566 -0.00070 0.00559 0.00177 0.00722 1.90287 A29 1.88611 -0.00084 0.00827 0.02709 0.03542 1.92152 A30 1.93593 -0.00108 -0.00382 -0.02788 -0.03284 1.90310 A31 1.90452 -0.00144 0.00013 -0.00614 -0.00614 1.89839 A32 1.83845 0.00371 0.00258 0.06751 0.07298 1.91143 A33 2.19068 -0.00411 -0.00594 -0.08475 -0.09720 2.09347 A34 1.92202 -0.00218 -0.00069 -0.04559 -0.04762 1.87440 A35 1.82752 0.00109 -0.00052 -0.00232 -0.00344 1.82408 A36 1.76882 0.00307 0.00523 0.07321 0.08154 1.85036 A37 1.96747 -0.00210 -0.00169 -0.02350 -0.02927 1.93820 A38 1.83614 0.00246 0.00189 0.05942 0.06534 1.90148 A39 2.18726 -0.00485 -0.00875 -0.09910 -0.11627 2.07099 A40 1.84694 0.00134 0.00422 0.01054 0.01368 1.86063 A41 1.83372 0.00049 0.00064 -0.00892 -0.01525 1.81847 A42 1.75550 0.00451 0.00797 0.09471 0.10633 1.86183 A43 1.91758 0.00416 -0.00417 0.01112 0.00523 1.92280 A44 1.92017 -0.00284 0.00192 0.00049 0.00745 1.92762 A45 2.34224 -0.00009 0.00009 -0.00937 -0.01185 2.33039 A46 2.02017 0.00293 -0.00188 0.00817 0.00358 2.02375 A47 1.91943 -0.00285 0.00239 -0.00164 0.00310 1.92253 A48 2.34492 -0.00011 0.00019 -0.00831 -0.00936 2.33556 A49 2.01507 0.00311 -0.00193 0.01079 0.00743 2.02250 D1 -3.11503 -0.00036 0.00081 -0.00329 -0.00161 -3.11663 D2 0.08646 -0.00169 -0.00208 -0.02364 -0.02567 0.06079 D3 -0.95140 -0.00014 0.00015 -0.00833 -0.00827 -0.95967 D4 2.25009 -0.00148 -0.00274 -0.02869 -0.03233 2.21775 D5 1.00805 0.00191 0.00023 -0.00425 -0.00184 1.00621 D6 -2.07365 0.00058 -0.00265 -0.02461 -0.02590 -2.09955 D7 -1.30943 0.00170 -0.00076 0.02933 0.02923 -1.28020 D8 2.85075 0.00317 0.01049 0.07758 0.08779 2.93854 D9 0.83856 0.00099 0.00059 0.01313 0.01403 0.85259 D10 0.83025 0.00040 -0.00057 0.01353 0.01346 0.84371 D11 -1.29276 0.00186 0.01068 0.06177 0.07202 -1.22074 D12 2.97824 -0.00032 0.00078 -0.00268 -0.00175 2.97649 D13 2.96648 0.00136 -0.00200 0.02133 0.01939 2.98588 D14 0.84347 0.00283 0.00925 0.06957 0.07796 0.92143 D15 -1.16872 0.00065 -0.00065 0.00513 0.00419 -1.16452 D16 -0.95307 -0.00221 -0.00435 -0.01910 -0.02496 -0.97803 D17 -3.01617 -0.00095 -0.00497 0.00077 -0.00554 -3.02171 D18 1.23354 -0.00597 -0.01102 -0.10835 -0.11575 1.11778 D19 -3.08121 -0.00090 -0.00468 -0.01874 -0.02451 -3.10572 D20 1.13888 0.00036 -0.00530 0.00114 -0.00509 1.13379 D21 -0.89460 -0.00466 -0.01135 -0.10798 -0.11530 -1.00990 D22 1.07357 -0.00458 -0.00207 -0.03604 -0.03843 1.03514 D23 -0.98953 -0.00332 -0.00270 -0.01616 -0.01901 -1.00853 D24 -3.02301 -0.00834 -0.00874 -0.12528 -0.12922 3.13096 D25 -0.03057 0.00110 0.00187 0.02269 0.02439 -0.00618 D26 -3.11403 -0.00132 -0.00411 -0.02220 -0.02762 3.14153 D27 3.04657 0.00250 0.00509 0.04419 0.05009 3.09666 D28 -0.03689 0.00008 -0.00089 -0.00070 -0.00192 -0.03881 D29 -3.03043 -0.00275 -0.00656 -0.03648 -0.04461 -3.07503 D30 1.05717 -0.00029 -0.00303 -0.03043 -0.03330 1.02388 D31 -0.93281 -0.00256 -0.00313 -0.02318 -0.02951 -0.96233 D32 0.05725 -0.00048 -0.00119 0.00547 0.00365 0.06090 D33 -2.13834 0.00198 0.00234 0.01152 0.01496 -2.12337 D34 2.15486 -0.00030 0.00224 0.01877 0.01875 2.17361 D35 -1.06127 -0.00086 -0.00082 0.01128 0.00980 -1.05147 D36 0.99991 0.00061 0.00403 0.02195 0.02485 1.02477 D37 -3.13445 -0.00281 -0.00729 -0.03463 -0.04223 3.10651 D38 3.09043 0.00079 -0.00126 0.02020 0.01892 3.10936 D39 -1.13157 0.00226 0.00359 0.03088 0.03398 -1.09760 D40 1.01725 -0.00116 -0.00773 -0.02571 -0.03311 0.98414 D41 0.94965 -0.00055 0.00169 0.01942 0.02240 0.97206 D42 3.01083 0.00092 0.00653 0.03010 0.03746 3.04829 D43 -1.12353 -0.00250 -0.00479 -0.02649 -0.02963 -1.15316 D44 0.90867 0.00004 0.00097 -0.01544 -0.01232 0.89635 D45 2.91309 0.00203 0.00628 0.02043 0.02744 2.94053 D46 -1.35944 0.00742 0.01391 0.14243 0.15015 -1.20929 D47 3.00830 0.00014 0.00453 -0.00738 -0.00051 3.00779 D48 -1.27047 0.00214 0.00984 0.02849 0.03925 -1.23122 D49 0.74019 0.00753 0.01747 0.15049 0.16196 0.90215 D50 -1.06959 0.00024 -0.00157 -0.00912 -0.00949 -1.07909 D51 0.93482 0.00224 0.00373 0.02675 0.03026 0.96509 D52 2.94548 0.00763 0.01137 0.14875 0.15297 3.09845 D53 0.14021 -0.00062 0.00085 -0.01018 -0.00882 0.13139 D54 -1.92880 -0.00134 0.00120 -0.00824 -0.00647 -1.93527 D55 2.25284 0.00085 -0.00141 0.00848 0.00805 2.26089 D56 2.29509 -0.00020 -0.00134 -0.02946 -0.03096 2.26413 D57 0.22608 -0.00092 -0.00098 -0.02753 -0.02861 0.19747 D58 -1.87547 0.00127 -0.00359 -0.01081 -0.01408 -1.88955 D59 -1.91313 -0.00246 0.00053 -0.02880 -0.02871 -1.94184 D60 2.30105 -0.00318 0.00089 -0.02686 -0.02636 2.27468 D61 0.19950 -0.00099 -0.00172 -0.01014 -0.01184 0.18766 D62 0.02282 0.00115 0.00252 0.02394 0.02605 0.04887 D63 -1.97506 -0.00152 -0.00138 -0.04147 -0.04505 -2.02012 D64 2.45982 -0.00714 -0.01165 -0.14615 -0.16196 2.29786 D65 2.03274 0.00358 0.00530 0.07622 0.08328 2.11602 D66 0.03485 0.00091 0.00141 0.01081 0.01218 0.04704 D67 -1.81345 -0.00472 -0.00887 -0.09387 -0.10472 -1.91817 D68 -2.36149 0.00671 0.01072 0.14023 0.15468 -2.20681 D69 1.92381 0.00405 0.00683 0.07483 0.08359 2.00739 D70 0.07550 -0.00158 -0.00345 -0.02986 -0.03332 0.04218 D71 -2.32688 0.00548 0.00795 0.08315 0.08625 -2.24063 D72 0.91532 0.00339 0.00157 0.07132 0.06874 0.98406 D73 -0.10827 0.00093 0.00190 -0.00231 0.00023 -0.10804 D74 3.13393 -0.00116 -0.00449 -0.01413 -0.01728 3.11665 D75 1.89099 0.00009 0.00292 -0.02489 -0.02152 1.86947 D76 -1.14999 -0.00200 -0.00347 -0.03671 -0.03903 -1.18902 D77 2.29845 -0.00536 -0.00897 -0.09521 -0.09693 2.20152 D78 -0.88339 -0.00512 -0.00585 -0.11850 -0.11818 -1.00158 D79 -0.02159 0.00239 0.00359 0.05497 0.05740 0.03582 D80 3.07976 0.00262 0.00671 0.03168 0.03614 3.11590 D81 -1.93667 -0.00079 -0.00365 0.01282 0.00814 -1.92853 D82 1.16467 -0.00056 -0.00053 -0.01046 -0.01311 1.15156 D83 -0.04747 -0.00195 -0.00245 -0.05831 -0.05982 -0.10729 D84 3.12616 -0.00209 -0.00499 -0.03936 -0.04226 3.08390 D85 0.09876 0.00087 0.00011 0.03907 0.03768 0.13644 D86 -3.12245 0.00239 0.00529 0.04736 0.05068 -3.07177 Item Value Threshold Converged? Maximum Force 0.044631 0.000450 NO RMS Force 0.005649 0.000300 NO Maximum Displacement 0.252539 0.001800 NO RMS Displacement 0.066074 0.001200 NO Predicted change in Energy=-1.854304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022897 1.228944 0.210957 2 6 0 1.388910 0.680726 -0.095498 3 6 0 1.494249 -0.656436 0.010146 4 6 0 0.218967 -1.350081 0.425434 5 1 0 0.022004 2.336893 0.073324 6 1 0 2.199931 1.375808 -0.343682 7 1 0 2.395303 -1.252825 -0.168613 8 1 0 0.403628 -2.439046 0.557030 9 6 0 -0.995781 0.516616 -0.687720 10 1 0 -0.902250 0.883324 -1.734389 11 1 0 -2.018892 0.768053 -0.311176 12 6 0 -0.810794 -0.978942 -0.646567 13 1 0 -0.423274 -1.325508 -1.635941 14 1 0 -1.786336 -1.480418 -0.441806 15 6 0 -0.367466 0.806494 1.629650 16 6 0 -0.285214 -0.741654 1.730709 17 1 0 -1.442914 1.102493 1.830448 18 1 0 -1.343437 -1.111463 1.926229 19 8 0 0.810153 0.226522 3.610342 20 6 0 0.494405 -0.986745 2.985711 21 6 0 0.422779 1.301407 2.800899 22 8 0 0.717408 2.407390 3.210629 23 8 0 0.843188 -1.993631 3.571750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503479 0.000000 3 C 2.399971 1.345459 0.000000 4 C 2.595345 2.400899 1.509952 0.000000 5 H 1.116465 2.154024 3.336392 3.708983 0.000000 6 H 2.251371 1.096581 2.180183 3.456332 2.416805 7 H 3.454209 2.181007 1.095232 2.258050 4.310122 8 H 3.703900 3.336098 2.160147 1.112322 4.815516 9 C 1.533863 2.462603 2.839599 2.489836 2.220018 10 H 2.181678 2.824256 3.340280 3.303037 2.496985 11 H 2.157300 3.415737 3.804547 3.168138 2.602759 12 C 2.511006 2.810137 2.418368 1.532102 3.493788 13 H 3.183602 3.111584 2.614222 2.159246 4.066084 14 H 3.322659 3.856509 3.412543 2.188682 4.255269 15 C 1.530862 2.465118 2.868613 2.538672 2.217196 16 C 2.507556 2.856727 2.476709 1.525820 3.509809 17 H 2.188000 3.450562 3.877404 3.278877 2.599464 18 H 3.207263 3.842531 3.454112 2.179549 4.145943 19 O 3.630488 3.778163 3.769485 3.602613 4.193488 20 C 3.582019 3.615860 3.156387 2.600557 4.444292 21 C 2.621633 3.115729 3.573444 3.565777 2.944914 22 O 3.296834 3.789823 4.498178 4.703653 3.214225 23 O 4.727875 4.571510 3.859663 3.271562 5.627323 6 7 8 9 10 6 H 0.000000 7 H 2.641691 0.000000 8 H 4.311740 2.429084 0.000000 9 C 3.327033 3.860032 3.499098 0.000000 10 H 3.435132 4.229496 4.241940 1.112986 0.000000 11 H 4.262498 4.856891 4.111918 1.118822 1.812653 12 C 3.834195 3.253077 2.248415 1.507518 2.158646 13 H 3.980986 3.178477 2.594775 2.149490 2.262310 14 H 4.904894 4.196730 2.590865 2.161850 2.835428 15 C 3.287809 3.886829 3.504087 2.418473 3.407147 16 C 3.868164 3.324739 2.175584 2.817260 3.876621 17 H 4.251101 4.927035 4.192113 2.623805 3.612259 18 H 4.888197 4.287951 2.586391 3.099071 4.192129 19 O 4.345877 4.356796 4.073479 4.671070 5.650651 20 C 4.424402 3.692420 2.831237 4.239675 5.265657 21 C 3.612782 4.385539 4.361915 3.846905 4.743346 22 O 3.986874 5.256594 5.534255 4.659096 5.422109 23 O 5.340831 4.116815 3.078984 5.275058 6.283194 11 12 13 14 15 11 H 0.000000 12 C 2.150345 0.000000 13 H 2.946862 1.117649 0.000000 14 H 2.264237 1.115835 1.818761 0.000000 15 C 2.548625 2.926685 3.900337 3.396187 0.000000 16 C 3.074761 2.446218 3.419690 2.742072 1.553621 17 H 2.242801 3.296597 4.353241 3.457240 1.133368 18 H 2.999134 2.630694 3.685318 2.437186 2.172335 19 O 4.865702 4.711888 5.608353 5.106398 2.376194 20 C 4.501715 3.859669 4.724041 4.146487 2.407785 21 C 3.991395 4.313551 5.225135 4.809769 1.497081 22 O 4.751618 5.355428 6.222935 5.892713 2.497862 23 O 5.558374 4.643215 5.400960 4.825600 3.616371 16 17 18 19 20 16 C 0.000000 17 H 2.179701 0.000000 18 H 1.137903 2.218259 0.000000 19 O 2.381221 3.001942 3.043746 0.000000 20 C 1.497632 3.074533 2.125022 1.400671 0.000000 21 C 2.412604 2.112381 3.115527 1.400227 2.296721 22 O 3.621034 2.876568 4.275405 2.219134 3.408881 23 O 2.496031 4.224261 2.875290 2.220734 1.216105 21 22 23 21 C 0.000000 22 O 1.215682 0.000000 23 O 3.410019 4.417602 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 -1.110726 -1.308921 0.043030 2 6 0 -1.163611 -0.738652 1.433154 3 6 0 -1.165072 0.605639 1.489186 4 6 0 -1.104675 1.284537 0.141817 5 1 0 -1.139408 -2.423948 0.091881 6 1 0 -1.162438 -1.421754 2.290977 7 1 0 -1.199533 1.217553 2.396879 8 1 0 -1.040114 2.387104 0.273867 9 6 0 -2.272804 -0.718385 -0.765412 10 1 0 -3.234454 -1.172784 -0.437557 11 1 0 -2.105488 -0.974025 -1.841709 12 6 0 -2.334648 0.780856 -0.620292 13 1 0 -3.244480 1.052639 -0.030818 14 1 0 -2.395375 1.261158 -1.625632 15 6 0 0.142527 -0.777262 -0.657139 16 6 0 0.111558 0.775745 -0.626321 17 1 0 0.131969 -1.094851 -1.745049 18 1 0 0.036386 1.121038 -1.707961 19 8 0 2.267565 0.020585 0.045674 20 6 0 1.476914 1.160728 -0.146224 21 6 0 1.499106 -1.135860 -0.135264 22 8 0 2.066210 -2.189106 0.081413 23 8 0 2.026415 2.228187 0.047402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3064193 0.8542725 0.6444285 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7333214220 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.000660 -0.015156 0.001033 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.153930247688 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9967 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 0.009705133 -0.000461455 0.003728677 2 6 0.002084232 -0.003449531 0.002428833 3 6 0.000668929 0.003247446 0.004325320 4 6 0.013077918 0.006800357 0.002730393 5 1 -0.004688513 0.000723182 0.001861957 6 1 -0.001433783 -0.001912148 -0.001404257 7 1 -0.001003215 0.001214070 -0.000091786 8 1 -0.004919354 -0.004388508 -0.002669685 9 6 -0.004867956 0.012534413 -0.001439835 10 1 0.000273410 0.002941465 -0.003161536 11 1 -0.003506200 0.002669093 -0.002696336 12 6 0.001627454 -0.013300819 -0.001769094 13 1 -0.001216869 -0.003989010 -0.002149030 14 1 -0.000971740 -0.002839766 -0.000197241 15 6 -0.011857870 -0.002990308 -0.003104205 16 6 -0.019011799 0.002118706 0.001696520 17 1 0.003580958 0.003566083 -0.002265402 18 1 0.006367064 -0.003205687 -0.001811655 19 8 0.005411802 -0.000712543 0.001556646 20 6 0.002998162 0.006545841 -0.001514690 21 6 0.001667833 -0.006603442 -0.000762901 22 8 0.003047975 0.007553822 0.002730934 23 8 0.002966428 -0.006061262 0.003978372 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011799 RMS 0.005100326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018100128 RMS 0.002682906 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.60D-02 DEPred=-1.85D-02 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-01 DXNew= 4.0363D+00 1.9092D+00 Trust test= 8.65D-01 RLast= 6.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00876 0.01922 0.02114 0.02172 Eigenvalues --- 0.02303 0.02625 0.02785 0.02939 0.03123 Eigenvalues --- 0.03285 0.03794 0.03900 0.04343 0.04548 Eigenvalues --- 0.04644 0.04900 0.04995 0.05196 0.05350 Eigenvalues --- 0.06121 0.06596 0.07633 0.07682 0.07933 Eigenvalues --- 0.08061 0.08656 0.08807 0.09299 0.10081 Eigenvalues --- 0.12393 0.13475 0.14220 0.15946 0.15996 Eigenvalues --- 0.17479 0.17935 0.18814 0.22068 0.23778 Eigenvalues --- 0.24919 0.25318 0.28857 0.30705 0.31002 Eigenvalues --- 0.31028 0.32807 0.33069 0.33525 0.33679 Eigenvalues --- 0.33702 0.34023 0.34916 0.38778 0.38940 Eigenvalues --- 0.42066 0.43809 0.49831 0.52250 0.55337 Eigenvalues --- 0.62350 0.96954 0.98913 RFO step: Lambda=-7.64897266D-03 EMin= 3.93910857D-03 Quartic linear search produced a step of 0.14944. Iteration 1 RMS(Cart)= 0.05432681 RMS(Int)= 0.00199783 Iteration 2 RMS(Cart)= 0.00256525 RMS(Int)= 0.00105822 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00105822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84116 0.00071 -0.00046 0.00194 0.00152 2.84269 R2 2.10981 0.00049 0.00002 0.00100 0.00101 2.11082 R3 2.89858 0.00711 0.01268 -0.00196 0.01001 2.90859 R4 2.89291 -0.00082 0.00454 -0.00555 -0.00087 2.89204 R5 2.54255 -0.00449 0.00430 -0.01037 -0.00605 2.53650 R6 2.07224 -0.00195 0.00037 -0.00504 -0.00467 2.06757 R7 2.85340 -0.00148 -0.00049 -0.00124 -0.00175 2.85165 R8 2.06969 -0.00147 0.00038 -0.00360 -0.00322 2.06647 R9 2.10198 0.00316 -0.00131 0.01227 0.01096 2.11294 R10 2.89525 0.00522 0.00599 0.00830 0.01393 2.90919 R11 2.88338 0.00266 0.00623 0.00819 0.01529 2.89868 R12 2.10324 0.00397 0.00100 0.00978 0.01078 2.11402 R13 2.11427 0.00290 -0.00078 0.00238 0.00160 2.11587 R14 2.84880 0.01810 -0.02160 0.05100 0.02782 2.87662 R15 2.11205 0.00272 0.00041 0.00594 0.00636 2.11841 R16 2.10862 0.00209 0.00001 0.00363 0.00363 2.11226 R17 2.93592 0.00029 0.01127 -0.00219 0.01305 2.94897 R18 2.14176 -0.00287 -0.00290 -0.01021 -0.01311 2.12865 R19 2.82907 0.00649 -0.00418 0.01546 0.01154 2.84062 R20 2.15033 -0.00519 -0.00559 -0.02079 -0.02638 2.12395 R21 2.83012 0.00658 -0.00345 0.01612 0.01358 2.84369 R22 2.64689 0.00104 0.00032 -0.00337 -0.00483 2.64205 R23 2.64604 0.00239 -0.00038 -0.00022 -0.00279 2.64326 R24 2.29811 0.00779 -0.00139 0.00888 0.00749 2.30559 R25 2.29731 0.00853 -0.00158 0.00931 0.00773 2.30504 A1 1.91500 0.00227 -0.00082 0.02772 0.02726 1.94227 A2 1.89088 0.00083 -0.00304 0.01071 0.00756 1.89844 A3 1.89648 -0.00342 0.00188 -0.01046 -0.00891 1.88757 A4 1.96937 -0.00251 0.00125 -0.02915 -0.02851 1.94086 A5 1.96914 -0.00092 -0.00054 -0.02276 -0.02372 1.94541 A6 1.81879 0.00373 0.00131 0.02447 0.02697 1.84576 A7 2.00150 0.00186 -0.00166 -0.00311 -0.00495 1.99655 A8 2.07942 -0.00019 0.00043 0.00609 0.00650 2.08591 A9 2.20163 -0.00168 0.00139 -0.00240 -0.00103 2.20061 A10 1.99547 0.00154 0.00060 -0.00594 -0.00569 1.98978 A11 2.20529 -0.00131 0.00031 0.00000 0.00022 2.20551 A12 2.08241 -0.00023 -0.00070 0.00605 0.00527 2.08768 A13 1.91991 0.00181 -0.00014 0.02251 0.02305 1.94296 A14 1.83791 0.00127 -0.00089 0.02544 0.02445 1.86235 A15 1.90835 -0.00318 0.00245 -0.00937 -0.00727 1.90108 A16 2.01697 -0.00400 -0.00084 -0.04888 -0.05043 1.96653 A17 1.92200 0.00064 0.00066 -0.00758 -0.00779 1.91421 A18 1.85446 0.00337 -0.00107 0.01958 0.01964 1.87409 A19 1.92001 0.00047 -0.00278 -0.00631 -0.00917 1.91084 A20 1.88153 0.00160 -0.00313 0.02049 0.01738 1.89892 A21 1.94253 -0.00427 0.00132 -0.01157 -0.01037 1.93215 A22 1.89579 -0.00204 -0.00418 -0.00821 -0.01248 1.88331 A23 1.92008 0.00247 -0.00098 0.01279 0.01182 1.93190 A24 1.90284 0.00178 0.01000 -0.00713 0.00292 1.90576 A25 1.91973 -0.00254 0.00477 -0.01860 -0.01358 1.90616 A26 1.88728 -0.00013 -0.00309 0.00861 0.00557 1.89285 A27 1.92874 0.00056 -0.00301 0.00032 -0.00307 1.92568 A28 1.90287 0.00245 0.00108 0.01952 0.02047 1.92334 A29 1.92152 0.00147 0.00529 0.00336 0.00865 1.93017 A30 1.90310 -0.00180 -0.00491 -0.01278 -0.01783 1.88527 A31 1.89839 0.00124 -0.00092 0.00437 0.00292 1.90131 A32 1.91143 -0.00054 0.01091 -0.00540 0.00620 1.91763 A33 2.09347 -0.00298 -0.01453 -0.05638 -0.07383 2.01965 A34 1.87440 0.00178 -0.00712 0.04704 0.03902 1.91342 A35 1.82408 -0.00115 -0.00051 -0.00705 -0.00796 1.81612 A36 1.85036 0.00212 0.01218 0.02893 0.04150 1.89186 A37 1.93820 -0.00014 -0.00437 -0.01631 -0.02200 1.91621 A38 1.90148 0.00024 0.00976 -0.00288 0.00836 1.90985 A39 2.07099 -0.00370 -0.01737 -0.04875 -0.06995 2.00104 A40 1.86063 0.00200 0.00204 0.05462 0.05589 1.91652 A41 1.81847 0.00019 -0.00228 -0.00174 -0.00669 1.81178 A42 1.86183 0.00203 0.01589 0.02768 0.04385 1.90568 A43 1.92280 -0.00127 0.00078 -0.01051 -0.01023 1.91257 A44 1.92762 0.00084 0.00111 0.00905 0.01234 1.93996 A45 2.33039 0.00039 -0.00177 -0.00021 -0.00347 2.32692 A46 2.02375 -0.00114 0.00053 -0.00657 -0.00754 2.01621 A47 1.92253 0.00145 0.00046 0.01260 0.01415 1.93667 A48 2.33556 -0.00018 -0.00140 -0.00242 -0.00493 2.33064 A49 2.02250 -0.00115 0.00111 -0.00690 -0.00693 2.01557 D1 -3.11663 -0.00159 -0.00024 -0.00864 -0.00844 -3.12508 D2 0.06079 -0.00127 -0.00384 -0.02502 -0.02890 0.03188 D3 -0.95967 -0.00272 -0.00124 -0.02013 -0.02137 -0.98104 D4 2.21775 -0.00240 -0.00483 -0.03652 -0.04183 2.17592 D5 1.00621 0.00034 -0.00027 0.00862 0.00952 1.01573 D6 -2.09955 0.00066 -0.00387 -0.00777 -0.01094 -2.11050 D7 -1.28020 -0.00133 0.00437 0.01855 0.02323 -1.25696 D8 2.93854 -0.00008 0.01312 0.01994 0.03332 2.97185 D9 0.85259 -0.00075 0.00210 0.02260 0.02499 0.87757 D10 0.84371 0.00049 0.00201 0.04217 0.04422 0.88792 D11 -1.22074 0.00173 0.01076 0.04356 0.05430 -1.16644 D12 2.97649 0.00106 -0.00026 0.04621 0.04597 3.02246 D13 2.98588 0.00039 0.00290 0.01382 0.01647 3.00235 D14 0.92143 0.00164 0.01165 0.01522 0.02655 0.94798 D15 -1.16452 0.00096 0.00063 0.01787 0.01823 -1.14630 D16 -0.97803 0.00033 -0.00373 -0.01065 -0.01493 -0.99296 D17 -3.02171 -0.00222 -0.00083 -0.06660 -0.06759 -3.08930 D18 1.11778 -0.00234 -0.01730 -0.05745 -0.07291 1.04487 D19 -3.10572 0.00047 -0.00366 -0.02345 -0.02770 -3.13342 D20 1.13379 -0.00208 -0.00076 -0.07940 -0.08036 1.05343 D21 -1.00990 -0.00220 -0.01723 -0.07025 -0.08568 -1.09558 D22 1.03514 0.00161 -0.00574 0.00908 0.00315 1.03830 D23 -1.00853 -0.00094 -0.00284 -0.04687 -0.04951 -1.05804 D24 3.13096 -0.00106 -0.01931 -0.03772 -0.05483 3.07613 D25 -0.00618 0.00055 0.00364 0.00837 0.01185 0.00567 D26 3.14153 0.00040 -0.00413 -0.01214 -0.01683 3.12470 D27 3.09666 0.00025 0.00748 0.02629 0.03406 3.13072 D28 -0.03881 0.00009 -0.00029 0.00578 0.00538 -0.03343 D29 -3.07503 -0.00079 -0.00667 -0.02816 -0.03532 -3.11035 D30 1.02388 0.00220 -0.00498 0.00182 -0.00325 1.02063 D31 -0.96233 -0.00088 -0.00441 -0.02933 -0.03514 -0.99747 D32 0.06090 -0.00066 0.00055 -0.00923 -0.00876 0.05214 D33 -2.12337 0.00234 0.00224 0.02075 0.02331 -2.10007 D34 2.17361 -0.00075 0.00280 -0.01040 -0.00859 2.16502 D35 -1.05147 0.00041 0.00146 0.01437 0.01547 -1.03600 D36 1.02477 0.00184 0.00371 0.03242 0.03567 1.06043 D37 3.10651 -0.00011 -0.00631 0.02232 0.01560 3.12210 D38 3.10936 -0.00034 0.00283 -0.00264 0.00035 3.10971 D39 -1.09760 0.00108 0.00508 0.01541 0.02056 -1.07704 D40 0.98414 -0.00087 -0.00495 0.00530 0.00048 0.98463 D41 0.97206 -0.00110 0.00335 0.02412 0.02806 1.00012 D42 3.04829 0.00032 0.00560 0.04217 0.04826 3.09655 D43 -1.15316 -0.00162 -0.00443 0.03206 0.02819 -1.12496 D44 0.89635 -0.00010 -0.00184 0.02396 0.02319 0.91954 D45 2.94053 0.00240 0.00410 0.07933 0.08359 3.02411 D46 -1.20929 0.00260 0.02244 0.07803 0.09775 -1.11154 D47 3.00779 0.00052 -0.00008 0.04106 0.04213 3.04993 D48 -1.23122 0.00302 0.00587 0.09642 0.10253 -1.12869 D49 0.90215 0.00322 0.02420 0.09513 0.11669 1.01884 D50 -1.07909 -0.00179 -0.00142 -0.01104 -0.01189 -1.09098 D51 0.96509 0.00071 0.00452 0.04432 0.04851 1.01359 D52 3.09845 0.00091 0.02286 0.04303 0.06267 -3.12207 D53 0.13139 -0.00038 -0.00132 -0.02643 -0.02745 0.10394 D54 -1.93527 -0.00020 -0.00097 -0.03766 -0.03839 -1.97366 D55 2.26089 -0.00040 0.00120 -0.03607 -0.03459 2.22630 D56 2.26413 -0.00097 -0.00463 -0.03342 -0.03801 2.22613 D57 0.19747 -0.00078 -0.00428 -0.04466 -0.04895 0.14853 D58 -1.88955 -0.00098 -0.00210 -0.04307 -0.04515 -1.93470 D59 -1.94184 -0.00090 -0.00429 -0.04015 -0.04439 -1.98624 D60 2.27468 -0.00071 -0.00394 -0.05138 -0.05534 2.21935 D61 0.18766 -0.00091 -0.00177 -0.04979 -0.05154 0.13612 D62 0.04887 0.00054 0.00389 -0.00446 -0.00093 0.04794 D63 -2.02012 -0.00087 -0.00673 -0.02484 -0.03248 -2.05260 D64 2.29786 -0.00402 -0.02420 -0.07675 -0.10286 2.19500 D65 2.11602 0.00156 0.01245 0.01764 0.03085 2.14687 D66 0.04704 0.00015 0.00182 -0.00273 -0.00070 0.04634 D67 -1.91817 -0.00300 -0.01565 -0.05464 -0.07108 -1.98925 D68 -2.20681 0.00417 0.02312 0.06626 0.09099 -2.11582 D69 2.00739 0.00276 0.01249 0.04589 0.05944 2.06683 D70 0.04218 -0.00039 -0.00498 -0.00603 -0.01094 0.03124 D71 -2.24063 0.00180 0.01289 0.05124 0.06136 -2.17927 D72 0.98406 -0.00015 0.01027 -0.00097 0.00693 0.99099 D73 -0.10804 0.00049 0.00003 0.01343 0.01385 -0.09419 D74 3.11665 -0.00147 -0.00258 -0.03878 -0.04059 3.07607 D75 1.86947 0.00285 -0.00322 0.07469 0.07193 1.94140 D76 -1.18902 0.00090 -0.00583 0.02248 0.01749 -1.17153 D77 2.20152 -0.00245 -0.01449 -0.05991 -0.07122 2.13030 D78 -1.00158 -0.00065 -0.01766 -0.01122 -0.02619 -1.02777 D79 0.03582 0.00007 0.00858 -0.00394 0.00424 0.04005 D80 3.11590 0.00186 0.00540 0.04475 0.04927 -3.11801 D81 -1.92853 -0.00306 0.00122 -0.07524 -0.07459 -2.00312 D82 1.15156 -0.00126 -0.00196 -0.02655 -0.02956 1.12200 D83 -0.10729 0.00033 -0.00894 0.01366 0.00519 -0.10210 D84 3.08390 -0.00116 -0.00632 -0.02573 -0.03112 3.05278 D85 0.13644 -0.00053 0.00563 -0.01729 -0.01233 0.12411 D86 -3.07177 0.00106 0.00757 0.02460 0.03127 -3.04051 Item Value Threshold Converged? Maximum Force 0.018100 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.218339 0.001800 NO RMS Displacement 0.055324 0.001200 NO Predicted change in Energy=-4.874507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006085 1.223161 0.235601 2 6 0 1.376521 0.687983 -0.019077 3 6 0 1.484029 -0.645344 0.092005 4 6 0 0.190405 -1.338420 0.443209 5 1 0 -0.040235 2.332896 0.113086 6 1 0 2.188178 1.382450 -0.255725 7 1 0 2.389290 -1.238219 -0.065490 8 1 0 0.337478 -2.441086 0.555882 9 6 0 -0.990676 0.526951 -0.720896 10 1 0 -0.830986 0.905683 -1.761345 11 1 0 -2.035823 0.788415 -0.415997 12 6 0 -0.816652 -0.984315 -0.666038 13 1 0 -0.417081 -1.363624 -1.642325 14 1 0 -1.796995 -1.486233 -0.475274 15 6 0 -0.428103 0.802123 1.645124 16 6 0 -0.347765 -0.752480 1.754672 17 1 0 -1.483114 1.141660 1.846404 18 1 0 -1.369502 -1.173101 1.960539 19 8 0 0.904001 0.227166 3.546566 20 6 0 0.532655 -0.983038 2.953078 21 6 0 0.449461 1.292688 2.762625 22 8 0 0.809735 2.400778 3.123435 23 8 0 0.958728 -1.988172 3.497807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504285 0.000000 3 C 2.394237 1.342259 0.000000 4 C 2.577481 2.393091 1.509026 0.000000 5 H 1.117000 2.174949 3.345705 3.693337 0.000000 6 H 2.254232 1.094109 2.174555 3.447135 2.450550 7 H 3.447733 2.176720 1.093527 2.259183 4.322886 8 H 3.694228 3.346828 2.180469 1.118122 4.809328 9 C 1.539161 2.474288 2.856439 2.495937 2.204609 10 H 2.183815 2.820634 3.346622 3.307460 2.485099 11 H 2.175643 3.436819 3.834461 3.196522 2.578318 12 C 2.518516 2.832869 2.445948 1.539475 3.494818 13 H 3.222884 3.171913 2.671712 2.172355 4.109470 14 H 3.324683 3.873826 3.434241 2.194360 4.244776 15 C 1.530401 2.457491 2.857200 2.531616 2.200193 16 C 2.515448 2.862565 2.476168 1.533913 3.508408 17 H 2.186994 3.444322 3.882684 3.304605 2.550557 18 H 3.252136 3.863049 3.451461 2.182414 4.179958 19 O 3.575297 3.626215 3.609944 3.548394 4.136963 20 C 3.541502 3.512567 3.033956 2.557904 4.403315 21 C 2.568697 2.993823 3.458109 3.517034 2.888234 22 O 3.223651 3.623574 4.350069 4.642066 3.128779 23 O 4.678195 4.439012 3.698461 3.216064 5.579059 6 7 8 9 10 6 H 0.000000 7 H 2.635249 0.000000 8 H 4.324722 2.458235 0.000000 9 C 3.324661 3.869050 3.493336 0.000000 10 H 3.407279 4.224028 4.235056 1.118692 0.000000 11 H 4.268577 4.879726 4.123928 1.119670 1.809792 12 C 3.846939 3.271572 2.224249 1.522241 2.184489 13 H 4.031247 3.221468 2.561718 2.179980 2.309812 14 H 4.915195 4.213598 2.555582 2.182519 2.882431 15 C 3.285564 3.876454 3.505848 2.447501 3.431774 16 C 3.876935 3.322709 2.181295 2.859846 3.917318 17 H 4.237371 4.930991 4.220908 2.685404 3.673800 18 H 4.909150 4.270544 2.548456 3.197465 4.296948 19 O 4.176267 4.171376 4.047803 4.678771 5.625342 20 C 4.316562 3.553022 2.812570 4.254256 5.258571 21 C 3.484485 4.262237 4.338585 3.846462 4.717586 22 O 3.788907 5.089845 5.500818 4.640214 5.365477 23 O 5.192460 3.912291 3.040725 5.284267 6.263877 11 12 13 14 15 11 H 0.000000 12 C 2.165980 0.000000 13 H 2.958965 1.121012 0.000000 14 H 2.287919 1.117758 1.811409 0.000000 15 C 2.614034 2.946830 3.936738 3.406835 0.000000 16 C 3.152095 2.476578 3.452230 2.758862 1.560527 17 H 2.355573 3.358021 4.425393 3.520586 1.126431 18 H 3.152689 2.690760 3.731492 2.492787 2.210708 19 O 4.965830 4.708966 5.585737 5.138707 2.391768 20 C 4.591927 3.862464 4.707927 4.175412 2.412592 21 C 4.066272 4.306218 5.216366 4.822132 1.503190 22 O 4.819179 5.335175 6.195826 5.903778 2.504664 23 O 5.656380 4.636519 5.357600 4.861206 3.625118 16 17 18 19 20 16 C 0.000000 17 H 2.210248 0.000000 18 H 1.123944 2.320355 0.000000 19 O 2.395309 3.070043 3.105647 0.000000 20 C 1.504816 3.130877 2.153940 1.398113 0.000000 21 C 2.415419 2.144089 3.167346 1.398751 2.285196 22 O 3.627168 2.910901 4.344422 2.216419 3.399412 23 O 2.504472 4.299485 2.906577 2.216550 1.220067 21 22 23 21 C 0.000000 22 O 1.219772 0.000000 23 O 3.400572 4.407406 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 -1.091499 -1.296487 0.045195 2 6 0 -1.024169 -0.729792 1.437028 3 6 0 -1.011231 0.611379 1.489485 4 6 0 -1.074843 1.279275 0.137809 5 1 0 -1.116710 -2.413064 0.062824 6 1 0 -0.976183 -1.408704 2.293678 7 1 0 -0.980416 1.224618 2.394356 8 1 0 -1.028962 2.392494 0.231804 9 6 0 -2.331381 -0.722805 -0.663746 10 1 0 -3.254913 -1.180783 -0.229215 11 1 0 -2.287361 -0.999288 -1.747849 12 6 0 -2.371371 0.793475 -0.535243 13 1 0 -3.239906 1.105217 0.101257 14 1 0 -2.489892 1.270089 -1.539322 15 6 0 0.114345 -0.775906 -0.740338 16 6 0 0.098489 0.784371 -0.717323 17 1 0 0.063350 -1.139207 -1.805353 18 1 0 -0.008896 1.179654 -1.763970 19 8 0 2.236832 0.009204 0.033749 20 6 0 1.458925 1.149581 -0.187882 21 6 0 1.462205 -1.135601 -0.180451 22 8 0 2.004289 -2.194260 0.090157 23 8 0 2.001762 2.213061 0.062916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3088535 0.8735453 0.6561044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7092895495 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.000557 -0.014835 0.002476 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158891737196 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9966 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 0.002804557 -0.000173600 -0.001022339 2 6 -0.001211916 0.001123149 -0.000553863 3 6 -0.003925421 -0.002244183 0.000537223 4 6 0.004904921 -0.000190349 0.000403457 5 1 -0.001337024 0.000815593 0.000995185 6 1 -0.000306273 -0.000221038 -0.000711747 7 1 -0.000030575 0.000215583 0.000640340 8 1 -0.001738786 -0.000434158 -0.001683295 9 6 -0.000202289 0.002679945 -0.000703554 10 1 0.000567263 -0.000150019 0.000333444 11 1 -0.000799159 0.001854399 -0.001053925 12 6 0.004998807 -0.001990170 0.002595442 13 1 -0.000987573 -0.000373845 0.000682303 14 1 0.000211104 -0.000509572 0.000543078 15 6 -0.007072329 -0.007267706 -0.000207464 16 6 -0.005121583 0.006536317 -0.003362719 17 1 0.002451200 0.001166357 -0.000616579 18 1 0.001788728 -0.001144540 0.000221993 19 8 0.002149438 -0.000140120 -0.001260693 20 6 0.002286147 -0.001845549 0.001751773 21 6 0.002067446 0.001975935 0.002014497 22 8 -0.000662128 0.000831521 0.000224854 23 8 -0.000834558 -0.000513949 0.000232591 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267706 RMS 0.002241258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938130 RMS 0.000891119 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -4.96D-03 DEPred=-4.87D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 4.0363D+00 1.3782D+00 Trust test= 1.02D+00 RLast= 4.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00882 0.01898 0.02100 0.02210 Eigenvalues --- 0.02366 0.02635 0.02789 0.02953 0.03146 Eigenvalues --- 0.03302 0.03820 0.03995 0.04489 0.04634 Eigenvalues --- 0.04714 0.04909 0.05001 0.05207 0.05481 Eigenvalues --- 0.06137 0.06519 0.07480 0.07608 0.07821 Eigenvalues --- 0.07975 0.08623 0.08805 0.09339 0.10047 Eigenvalues --- 0.12290 0.13549 0.14285 0.15941 0.15997 Eigenvalues --- 0.17067 0.17679 0.18583 0.22429 0.23619 Eigenvalues --- 0.24983 0.25364 0.28568 0.30723 0.31001 Eigenvalues --- 0.31050 0.32832 0.33051 0.33464 0.33679 Eigenvalues --- 0.33701 0.34015 0.34974 0.37062 0.39245 Eigenvalues --- 0.42018 0.43712 0.49700 0.52282 0.55323 Eigenvalues --- 0.62341 0.96955 0.98895 RFO step: Lambda=-1.35285181D-03 EMin= 3.92243884D-03 Quartic linear search produced a step of 0.23264. Iteration 1 RMS(Cart)= 0.03144258 RMS(Int)= 0.00077521 Iteration 2 RMS(Cart)= 0.00089377 RMS(Int)= 0.00021953 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84269 -0.00135 0.00035 -0.00035 -0.00004 2.84264 R2 2.11082 0.00074 0.00024 0.00310 0.00334 2.11416 R3 2.90859 -0.00116 0.00233 -0.00972 -0.00750 2.90109 R4 2.89204 0.00120 -0.00020 0.01705 0.01689 2.90893 R5 2.53650 0.00100 -0.00141 0.00833 0.00702 2.54352 R6 2.06757 -0.00021 -0.00109 -0.00022 -0.00131 2.06626 R7 2.85165 -0.00394 -0.00041 -0.00423 -0.00452 2.84713 R8 2.06647 -0.00023 -0.00075 -0.00044 -0.00119 2.06527 R9 2.11294 0.00003 0.00255 -0.00030 0.00225 2.11520 R10 2.90919 -0.00353 0.00324 -0.01716 -0.01392 2.89526 R11 2.89868 -0.00002 0.00356 -0.00624 -0.00267 2.89600 R12 2.11402 -0.00028 0.00251 -0.00242 0.00008 2.11411 R13 2.11587 0.00089 0.00037 0.00250 0.00288 2.11875 R14 2.87662 0.00337 0.00647 0.00618 0.01248 2.88910 R15 2.11841 -0.00082 0.00148 -0.00446 -0.00298 2.11543 R16 2.11226 0.00014 0.00085 -0.00060 0.00025 2.11250 R17 2.94897 -0.00261 0.00304 -0.02267 -0.01915 2.92982 R18 2.12865 -0.00205 -0.00305 -0.00561 -0.00866 2.11999 R19 2.84062 0.00329 0.00269 0.00754 0.01025 2.85087 R20 2.12395 -0.00116 -0.00614 -0.00164 -0.00778 2.11617 R21 2.84369 0.00264 0.00316 0.00596 0.00928 2.85297 R22 2.64205 0.00087 -0.00112 0.00230 0.00088 2.64293 R23 2.64326 0.00096 -0.00065 0.00267 0.00166 2.64491 R24 2.30559 0.00024 0.00174 -0.00053 0.00121 2.30680 R25 2.30504 0.00063 0.00180 -0.00014 0.00166 2.30669 A1 1.94227 0.00066 0.00634 0.00929 0.01578 1.95804 A2 1.89844 -0.00039 0.00176 -0.01954 -0.01808 1.88036 A3 1.88757 -0.00045 -0.00207 0.00251 0.00054 1.88811 A4 1.94086 -0.00025 -0.00663 0.00329 -0.00320 1.93765 A5 1.94541 0.00005 -0.00552 -0.00282 -0.00859 1.93682 A6 1.84576 0.00035 0.00627 0.00658 0.01315 1.85891 A7 1.99655 0.00007 -0.00115 0.00020 -0.00121 1.99534 A8 2.08591 -0.00001 0.00151 -0.00125 0.00036 2.08627 A9 2.20061 -0.00006 -0.00024 0.00107 0.00093 2.20154 A10 1.98978 0.00053 -0.00132 0.00484 0.00341 1.99318 A11 2.20551 -0.00030 0.00005 -0.00127 -0.00122 2.20429 A12 2.08768 -0.00022 0.00123 -0.00333 -0.00210 2.08559 A13 1.94296 0.00057 0.00536 0.01236 0.01782 1.96078 A14 1.86235 -0.00047 0.00569 -0.00714 -0.00164 1.86071 A15 1.90108 0.00006 -0.00169 0.00351 0.00185 1.90292 A16 1.96653 -0.00068 -0.01173 -0.00666 -0.01830 1.94823 A17 1.91421 0.00065 -0.00181 0.00905 0.00679 1.92100 A18 1.87409 -0.00018 0.00457 -0.01206 -0.00740 1.86670 A19 1.91084 0.00047 -0.00213 -0.00356 -0.00553 1.90531 A20 1.89892 0.00010 0.00404 0.00380 0.00796 1.90688 A21 1.93215 -0.00179 -0.00241 -0.00639 -0.00942 1.92273 A22 1.88331 -0.00064 -0.00290 -0.00305 -0.00600 1.87732 A23 1.93190 0.00074 0.00275 -0.00776 -0.00517 1.92673 A24 1.90576 0.00115 0.00068 0.01733 0.01840 1.92416 A25 1.90616 0.00129 -0.00316 0.01742 0.01384 1.91999 A26 1.89285 -0.00045 0.00130 -0.00144 -0.00013 1.89273 A27 1.92568 -0.00073 -0.00071 -0.00640 -0.00694 1.91873 A28 1.92334 0.00009 0.00476 -0.00378 0.00094 1.92428 A29 1.93017 -0.00021 0.00201 -0.00280 -0.00055 1.92962 A30 1.88527 -0.00001 -0.00415 -0.00332 -0.00757 1.87770 A31 1.90131 0.00014 0.00068 0.00697 0.00741 1.90872 A32 1.91763 0.00007 0.00144 0.00694 0.00826 1.92588 A33 2.01965 -0.00124 -0.01718 -0.01897 -0.03666 1.98299 A34 1.91342 0.00062 0.00908 0.00628 0.01493 1.92834 A35 1.81612 0.00031 -0.00185 0.00297 0.00102 1.81714 A36 1.89186 0.00019 0.00966 -0.00338 0.00623 1.89809 A37 1.91621 0.00080 -0.00512 0.00754 0.00213 1.91834 A38 1.90985 0.00030 0.00195 0.00609 0.00803 1.91788 A39 2.00104 -0.00188 -0.01627 -0.01540 -0.03225 1.96879 A40 1.91652 0.00000 0.01300 0.00370 0.01640 1.93291 A41 1.81178 0.00071 -0.00156 0.00676 0.00475 1.81652 A42 1.90568 0.00013 0.01020 -0.00822 0.00184 1.90752 A43 1.91257 0.00009 -0.00238 0.00201 -0.00062 1.91196 A44 1.93996 -0.00050 0.00287 -0.00513 -0.00201 1.93795 A45 2.32692 -0.00035 -0.00081 -0.00032 -0.00135 2.32557 A46 2.01621 0.00086 -0.00175 0.00540 0.00342 2.01963 A47 1.93667 -0.00053 0.00329 -0.00271 0.00054 1.93721 A48 2.33064 -0.00033 -0.00115 -0.00147 -0.00283 2.32781 A49 2.01557 0.00087 -0.00161 0.00441 0.00258 2.01815 D1 -3.12508 -0.00062 -0.00196 -0.00973 -0.01158 -3.13665 D2 0.03188 -0.00040 -0.00672 -0.01122 -0.01795 0.01393 D3 -0.98104 -0.00077 -0.00497 -0.01284 -0.01778 -0.99881 D4 2.17592 -0.00055 -0.00973 -0.01433 -0.02415 2.15177 D5 1.01573 -0.00080 0.00222 -0.01384 -0.01136 1.00437 D6 -2.11050 -0.00058 -0.00255 -0.01534 -0.01773 -2.12823 D7 -1.25696 0.00010 0.00541 0.05956 0.06488 -1.19208 D8 2.97185 0.00055 0.00775 0.06306 0.07069 3.04254 D9 0.87757 0.00017 0.00581 0.04322 0.04875 0.92632 D10 0.88792 0.00049 0.01029 0.06007 0.07035 0.95827 D11 -1.16644 0.00094 0.01263 0.06358 0.07615 -1.09030 D12 3.02246 0.00056 0.01070 0.04374 0.05421 3.07667 D13 3.00235 0.00063 0.00383 0.06261 0.06630 3.06865 D14 0.94798 0.00108 0.00618 0.06612 0.07210 1.02008 D15 -1.14630 0.00070 0.00424 0.04628 0.05016 -1.09613 D16 -0.99296 0.00071 -0.00347 0.01876 0.01512 -0.97784 D17 -3.08930 -0.00017 -0.01572 0.00257 -0.01316 -3.10245 D18 1.04487 0.00043 -0.01696 0.01561 -0.00104 1.04384 D19 -3.13342 0.00017 -0.00644 0.00724 0.00055 -3.13287 D20 1.05343 -0.00072 -0.01869 -0.00895 -0.02773 1.02570 D21 -1.09558 -0.00012 -0.01993 0.00409 -0.01561 -1.11120 D22 1.03830 0.00022 0.00073 0.00070 0.00111 1.03941 D23 -1.05804 -0.00067 -0.01152 -0.01549 -0.02717 -1.08521 D24 3.07613 -0.00006 -0.01275 -0.00245 -0.01505 3.06108 D25 0.00567 0.00004 0.00276 -0.00663 -0.00389 0.00178 D26 3.12470 0.00031 -0.00392 0.00584 0.00179 3.12649 D27 3.13072 -0.00020 0.00792 -0.00505 0.00296 3.13368 D28 -0.03343 0.00007 0.00125 0.00743 0.00865 -0.02479 D29 -3.11035 -0.00067 -0.00822 -0.00947 -0.01785 -3.12820 D30 1.02063 0.00012 -0.00076 -0.00410 -0.00501 1.01562 D31 -0.99747 0.00054 -0.00818 0.01199 0.00357 -0.99390 D32 0.05214 -0.00092 -0.00204 -0.02104 -0.02312 0.02902 D33 -2.10007 -0.00012 0.00542 -0.01567 -0.01028 -2.11035 D34 2.16502 0.00030 -0.00200 0.00042 -0.00170 2.16332 D35 -1.03600 -0.00017 0.00360 0.03331 0.03696 -0.99904 D36 1.06043 0.00043 0.00830 0.03811 0.04627 1.10671 D37 3.12210 -0.00028 0.00363 0.02954 0.03310 -3.12798 D38 3.10971 -0.00015 0.00008 0.02690 0.02721 3.13692 D39 -1.07704 0.00045 0.00478 0.03170 0.03652 -1.04052 D40 0.98463 -0.00025 0.00011 0.02313 0.02335 1.00798 D41 1.00012 -0.00042 0.00653 0.02785 0.03466 1.03478 D42 3.09655 0.00017 0.01123 0.03265 0.04398 3.14053 D43 -1.12496 -0.00053 0.00656 0.02408 0.03080 -1.09416 D44 0.91954 -0.00042 0.00539 -0.00068 0.00496 0.92450 D45 3.02411 0.00026 0.01945 0.01238 0.03180 3.05591 D46 -1.11154 -0.00069 0.02274 -0.00477 0.01746 -1.09408 D47 3.04993 0.00073 0.00980 0.02250 0.03267 3.08259 D48 -1.12869 0.00142 0.02385 0.03556 0.05951 -1.06918 D49 1.01884 0.00046 0.02715 0.01841 0.04517 1.06402 D50 -1.09098 0.00019 -0.00277 0.01227 0.00983 -1.08115 D51 1.01359 0.00087 0.01128 0.02532 0.03667 1.05026 D52 -3.12207 -0.00008 0.01458 0.00817 0.02233 -3.09973 D53 0.10394 -0.00020 -0.00639 -0.04862 -0.05511 0.04882 D54 -1.97366 -0.00049 -0.00893 -0.05528 -0.06415 -2.03781 D55 2.22630 -0.00039 -0.00805 -0.04697 -0.05502 2.17129 D56 2.22613 -0.00031 -0.00884 -0.06269 -0.07172 2.15441 D57 0.14853 -0.00060 -0.01139 -0.06935 -0.08075 0.06777 D58 -1.93470 -0.00051 -0.01050 -0.06104 -0.07162 -2.00632 D59 -1.98624 0.00006 -0.01033 -0.06036 -0.07081 -2.05705 D60 2.21935 -0.00023 -0.01287 -0.06702 -0.07984 2.13950 D61 0.13612 -0.00014 -0.01199 -0.05871 -0.07071 0.06541 D62 0.04794 0.00026 -0.00022 -0.01218 -0.01256 0.03537 D63 -2.05260 -0.00061 -0.00756 -0.02675 -0.03449 -2.08708 D64 2.19500 -0.00113 -0.02393 -0.02249 -0.04685 2.14815 D65 2.14687 0.00081 0.00718 0.00437 0.01164 2.15851 D66 0.04634 -0.00006 -0.00016 -0.01020 -0.01029 0.03605 D67 -1.98925 -0.00058 -0.01654 -0.00594 -0.02265 -2.01190 D68 -2.11582 0.00147 0.02117 0.00483 0.02626 -2.08956 D69 2.06683 0.00060 0.01383 -0.00974 0.00433 2.07116 D70 0.03124 0.00008 -0.00255 -0.00548 -0.00803 0.02321 D71 -2.17927 0.00060 0.01428 0.02221 0.03587 -2.14340 D72 0.99099 0.00020 0.00161 0.01155 0.01264 1.00363 D73 -0.09419 0.00030 0.00322 0.02232 0.02571 -0.06848 D74 3.07607 -0.00010 -0.00944 0.01165 0.00248 3.07855 D75 1.94140 0.00125 0.01673 0.02947 0.04622 1.98762 D76 -1.17153 0.00085 0.00407 0.01881 0.02299 -1.14854 D77 2.13030 -0.00002 -0.01657 -0.00740 -0.02342 2.10688 D78 -1.02777 0.00012 -0.00609 -0.01158 -0.01722 -1.04499 D79 0.04005 -0.00045 0.00099 -0.01279 -0.01188 0.02817 D80 -3.11801 -0.00032 0.01146 -0.01696 -0.00568 -3.12369 D81 -2.00312 -0.00088 -0.01735 -0.01681 -0.03418 -2.03730 D82 1.12200 -0.00074 -0.00688 -0.02099 -0.02798 1.09402 D83 -0.10210 0.00065 0.00121 0.02762 0.02896 -0.07313 D84 3.05278 0.00055 -0.00724 0.03103 0.02399 3.07676 D85 0.12411 -0.00063 -0.00287 -0.03158 -0.03463 0.08948 D86 -3.04051 -0.00032 0.00727 -0.02309 -0.01599 -3.05649 Item Value Threshold Converged? Maximum Force 0.003938 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.180612 0.001800 NO RMS Displacement 0.031450 0.001200 NO Predicted change in Energy=-9.545598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019993 1.227623 0.246367 2 6 0 1.364789 0.695311 -0.002285 3 6 0 1.472558 -0.641912 0.106617 4 6 0 0.182918 -1.339245 0.453761 5 1 0 -0.069964 2.340375 0.141843 6 1 0 2.175059 1.390419 -0.238609 7 1 0 2.379432 -1.232441 -0.045951 8 1 0 0.310699 -2.447076 0.549927 9 6 0 -0.970555 0.538412 -0.742686 10 1 0 -0.739216 0.889145 -1.779528 11 1 0 -2.025815 0.838553 -0.511572 12 6 0 -0.819525 -0.979995 -0.647785 13 1 0 -0.443232 -1.393365 -1.617665 14 1 0 -1.806599 -1.460225 -0.436269 15 6 0 -0.458574 0.786268 1.654351 16 6 0 -0.363258 -0.757436 1.762095 17 1 0 -1.505849 1.130452 1.862443 18 1 0 -1.366046 -1.202052 1.987372 19 8 0 0.954314 0.225424 3.508280 20 6 0 0.559224 -0.987474 2.934863 21 6 0 0.444370 1.288237 2.753731 22 8 0 0.799854 2.402403 3.103372 23 8 0 1.002872 -1.993479 3.465196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 C 2.396331 1.345972 0.000000 4 C 2.583215 2.396710 1.506637 0.000000 5 H 1.118766 2.187584 3.357775 3.701466 0.000000 6 H 2.253876 1.093417 2.177856 3.449503 2.467243 7 H 3.448856 2.178906 1.092896 2.255170 4.335876 8 H 3.702015 3.360155 2.192044 1.119314 4.819867 9 C 1.535190 2.454922 2.843111 2.507505 2.200120 10 H 2.176258 2.760978 3.285364 3.286888 2.499127 11 H 2.179259 3.431630 3.848707 3.248565 2.551033 12 C 2.512437 2.827463 2.436610 1.532108 3.494311 13 H 3.243968 3.200150 2.684787 2.164670 4.144395 14 H 3.298861 3.859064 3.423044 2.182880 4.218373 15 C 1.539339 2.465232 2.857350 2.524032 2.203167 16 C 2.521056 2.865250 2.474707 1.532498 3.508229 17 H 2.197478 3.450669 3.885242 3.306920 2.546791 18 H 3.278152 3.875072 3.450894 2.184050 4.199356 19 O 3.548768 3.565579 3.548543 3.517574 4.105491 20 C 3.531311 3.479589 2.992084 2.534012 4.389922 21 C 2.550722 2.965528 3.433636 3.501697 2.862427 22 O 3.196050 3.588652 4.324457 4.626120 3.087246 23 O 4.667185 4.402727 3.650670 3.188901 5.565783 6 7 8 9 10 6 H 0.000000 7 H 2.637855 0.000000 8 H 4.338663 2.471855 0.000000 9 C 3.297711 3.852761 3.496511 0.000000 10 H 3.334471 4.151189 4.202266 1.118737 0.000000 11 H 4.245751 4.889992 4.169104 1.121192 1.807099 12 C 3.841070 3.264852 2.205503 1.528848 2.186544 13 H 4.062843 3.234751 2.525306 2.185273 2.307305 14 H 4.900902 4.210355 2.535627 2.188015 2.909156 15 C 3.299139 3.875628 3.502291 2.463603 3.446863 16 C 3.880613 3.319188 2.185967 2.884781 3.923731 17 H 4.246303 4.931595 4.221522 2.724656 3.729599 18 H 4.920907 4.261917 2.535312 3.261724 4.353797 19 O 4.109332 4.097425 4.038360 4.676943 5.591912 20 C 4.282082 3.501203 2.807155 4.265316 5.237664 21 C 3.458298 4.235151 4.339030 3.845671 4.702189 22 O 3.752884 5.062153 5.502436 4.626119 5.338670 23 O 5.151986 3.847369 3.030454 5.292557 6.233098 11 12 13 14 15 11 H 0.000000 12 C 2.186506 0.000000 13 H 2.951181 1.119436 0.000000 14 H 2.310434 1.117888 1.805252 0.000000 15 C 2.673986 2.924004 3.931555 3.351804 0.000000 16 C 3.237413 2.462770 3.439997 2.722122 1.550393 17 H 2.447758 3.350563 4.428313 3.476512 1.121850 18 H 3.293036 2.700379 3.726188 2.476848 2.210843 19 O 5.041459 4.676795 5.554181 5.101325 2.397468 20 C 4.679179 3.838798 4.679228 4.145496 2.412838 21 C 4.119009 4.279325 5.204607 4.774621 1.508615 22 O 4.847459 5.304167 6.183956 5.851714 2.509023 23 O 5.745262 4.611387 5.318536 4.837243 3.625187 16 17 18 19 20 16 C 0.000000 17 H 2.209005 0.000000 18 H 1.119829 2.340026 0.000000 19 O 2.398160 3.095198 3.120083 0.000000 20 C 1.509727 3.146461 2.156489 1.398580 0.000000 21 C 2.412548 2.150033 3.172767 1.399628 2.285796 22 O 3.624423 2.911019 4.350710 2.219695 3.402582 23 O 2.508918 4.315256 2.902085 2.219852 1.220706 21 22 23 21 C 0.000000 22 O 1.220649 0.000000 23 O 3.404081 4.415417 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 -1.089303 -1.292818 0.049611 2 6 0 -0.995394 -0.715308 1.435421 3 6 0 -0.974976 0.629919 1.475238 4 6 0 -1.052768 1.289105 0.122694 5 1 0 -1.108799 -2.411380 0.058465 6 1 0 -0.942199 -1.386800 2.296717 7 1 0 -0.924134 1.249865 2.373850 8 1 0 -1.019665 2.405839 0.191039 9 6 0 -2.354653 -0.725232 -0.608829 10 1 0 -3.255624 -1.140902 -0.092069 11 1 0 -2.395256 -1.057125 -1.679002 12 6 0 -2.351220 0.801482 -0.528155 13 1 0 -3.213269 1.158804 0.090173 14 1 0 -2.458158 1.248683 -1.547100 15 6 0 0.103228 -0.769059 -0.770822 16 6 0 0.101646 0.781163 -0.747865 17 1 0 0.046469 -1.146158 -1.825868 18 1 0 0.006632 1.193169 -1.784803 19 8 0 2.217536 -0.005025 0.062129 20 6 0 1.457519 1.141589 -0.190214 21 6 0 1.445475 -1.144173 -0.193257 22 8 0 1.971861 -2.211008 0.080172 23 8 0 2.001437 2.204283 0.064657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073928 0.8838050 0.6605250 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2356468143 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002295 -0.003136 0.003241 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) = -0.159778988439 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9966 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 0.000790718 -0.001049889 0.002220795 2 6 -0.000868883 -0.002766156 0.001054128 3 6 -0.002215059 0.002107834 0.000975358 4 6 0.003373951 0.000085639 -0.000954737 5 1 0.000055024 -0.000570998 0.001179353 6 1 0.000091217 -0.000218883 -0.000631925 7 1 0.000474644 0.000198328 0.000307634 8 1 0.000220450 0.000590041 -0.000492303 9 6 -0.001542588 -0.001597491 0.000210513 10 1 0.000303090 -0.000225543 -0.000080648 11 1 0.000844357 -0.000309849 -0.000387260 12 6 -0.001711966 0.001678605 -0.002321797 13 1 -0.000491881 0.000138327 -0.000703618 14 1 -0.000657593 0.000051384 0.000452507 15 6 -0.000871089 -0.000579657 -0.002821709 16 6 0.000883496 0.001772949 0.000660853 17 1 0.000623073 0.001206805 -0.001086890 18 1 -0.000330123 -0.001223651 0.000293050 19 8 0.000457437 0.000195067 -0.001394294 20 6 0.001214903 -0.000872506 0.002502092 21 6 0.002451304 0.001577038 0.001446123 22 8 -0.001691579 -0.001604970 0.000074868 23 8 -0.001402902 0.001417578 -0.000502094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373951 RMS 0.001260654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003143946 RMS 0.000678820 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -8.87D-04 DEPred=-9.55D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 4.0363D+00 1.0821D+00 Trust test= 9.29D-01 RLast= 3.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00356 0.00882 0.01686 0.02020 0.02193 Eigenvalues --- 0.02428 0.02636 0.02790 0.02944 0.03187 Eigenvalues --- 0.03313 0.03810 0.04184 0.04445 0.04622 Eigenvalues --- 0.04696 0.04946 0.05000 0.05192 0.05506 Eigenvalues --- 0.06152 0.06490 0.07397 0.07726 0.07810 Eigenvalues --- 0.07944 0.08694 0.08841 0.09422 0.10168 Eigenvalues --- 0.12474 0.13619 0.15003 0.15987 0.16001 Eigenvalues --- 0.16894 0.18021 0.18588 0.23590 0.24297 Eigenvalues --- 0.25000 0.25451 0.28660 0.30992 0.31005 Eigenvalues --- 0.31304 0.32852 0.33340 0.33620 0.33681 Eigenvalues --- 0.33743 0.34025 0.35027 0.36813 0.41137 Eigenvalues --- 0.42029 0.43709 0.49649 0.52534 0.55284 Eigenvalues --- 0.61147 0.96953 0.99636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.53718687D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02183 -0.02183 Iteration 1 RMS(Cart)= 0.01915457 RMS(Int)= 0.00022583 Iteration 2 RMS(Cart)= 0.00027052 RMS(Int)= 0.00004971 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84264 -0.00097 0.00000 -0.00256 -0.00253 2.84011 R2 2.11416 -0.00068 0.00007 -0.00108 -0.00100 2.11316 R3 2.90109 0.00123 -0.00016 0.00103 0.00089 2.90197 R4 2.90893 -0.00314 0.00037 -0.01415 -0.01380 2.89512 R5 2.54352 -0.00300 0.00015 -0.00658 -0.00639 2.53713 R6 2.06626 0.00007 -0.00003 0.00017 0.00014 2.06640 R7 2.84713 -0.00195 -0.00010 -0.00545 -0.00555 2.84159 R8 2.06527 0.00024 -0.00003 0.00073 0.00070 2.06597 R9 2.11520 -0.00060 0.00005 -0.00071 -0.00066 2.11454 R10 2.89526 0.00285 -0.00030 0.00918 0.00885 2.90412 R11 2.89600 0.00143 -0.00006 0.01164 0.01158 2.90758 R12 2.11411 0.00007 0.00000 -0.00030 -0.00030 2.11381 R13 2.11875 -0.00096 0.00006 -0.00312 -0.00305 2.11569 R14 2.88910 -0.00209 0.00027 -0.00239 -0.00212 2.88698 R15 2.11543 0.00039 -0.00007 0.00016 0.00010 2.11553 R16 2.11250 0.00064 0.00001 0.00209 0.00209 2.11459 R17 2.92982 -0.00045 -0.00042 -0.00423 -0.00471 2.92511 R18 2.11999 -0.00041 -0.00019 -0.00301 -0.00319 2.11680 R19 2.85087 0.00129 0.00022 0.00483 0.00503 2.85590 R20 2.11617 0.00084 -0.00017 0.00100 0.00083 2.11700 R21 2.85297 0.00112 0.00020 0.00461 0.00481 2.85778 R22 2.64293 -0.00056 0.00002 -0.00016 -0.00010 2.64283 R23 2.64491 -0.00082 0.00004 -0.00074 -0.00069 2.64423 R24 2.30680 -0.00190 0.00003 -0.00144 -0.00141 2.30539 R25 2.30669 -0.00194 0.00004 -0.00140 -0.00136 2.30533 A1 1.95804 0.00027 0.00034 0.00419 0.00455 1.96259 A2 1.88036 0.00001 -0.00039 -0.00332 -0.00376 1.87660 A3 1.88811 0.00012 0.00001 0.00519 0.00521 1.89333 A4 1.93765 0.00006 -0.00007 0.00158 0.00155 1.93920 A5 1.93682 -0.00084 -0.00019 -0.01163 -0.01179 1.92503 A6 1.85891 0.00042 0.00029 0.00431 0.00455 1.86347 A7 1.99534 0.00037 -0.00003 0.00028 0.00020 1.99554 A8 2.08627 0.00009 0.00001 0.00192 0.00192 2.08819 A9 2.20154 -0.00046 0.00002 -0.00210 -0.00208 2.19946 A10 1.99318 0.00031 0.00007 0.00024 0.00025 1.99343 A11 2.20429 -0.00051 -0.00003 -0.00267 -0.00267 2.20162 A12 2.08559 0.00020 -0.00005 0.00252 0.00250 2.08809 A13 1.96078 -0.00008 0.00039 0.00176 0.00217 1.96295 A14 1.86071 0.00063 -0.00004 0.01067 0.01060 1.87131 A15 1.90292 -0.00063 0.00004 -0.00608 -0.00603 1.89689 A16 1.94823 -0.00022 -0.00040 -0.00657 -0.00692 1.94131 A17 1.92100 0.00037 0.00015 0.00526 0.00540 1.92641 A18 1.86670 -0.00007 -0.00016 -0.00540 -0.00560 1.86110 A19 1.90531 0.00017 -0.00012 -0.00366 -0.00377 1.90154 A20 1.90688 -0.00028 0.00017 0.00335 0.00361 1.91049 A21 1.92273 0.00040 -0.00021 -0.00109 -0.00152 1.92122 A22 1.87732 0.00012 -0.00013 -0.00044 -0.00059 1.87672 A23 1.92673 -0.00059 -0.00011 -0.00335 -0.00338 1.92335 A24 1.92416 0.00018 0.00040 0.00521 0.00563 1.92978 A25 1.91999 -0.00103 0.00030 -0.00147 -0.00143 1.91856 A26 1.89273 0.00064 0.00000 0.00818 0.00828 1.90101 A27 1.91873 0.00044 -0.00015 -0.00436 -0.00447 1.91426 A28 1.92428 -0.00015 0.00002 0.00073 0.00080 1.92509 A29 1.92962 0.00028 -0.00001 -0.00134 -0.00128 1.92834 A30 1.87770 -0.00014 -0.00017 -0.00157 -0.00176 1.87594 A31 1.90872 0.00021 0.00016 0.00412 0.00417 1.91289 A32 1.92588 -0.00074 0.00018 -0.00881 -0.00869 1.91719 A33 1.98299 0.00031 -0.00080 -0.00846 -0.00919 1.97380 A34 1.92834 0.00075 0.00033 0.01331 0.01370 1.94204 A35 1.81714 -0.00032 0.00002 0.00030 0.00029 1.81743 A36 1.89809 -0.00014 0.00014 0.00087 0.00090 1.89899 A37 1.91834 -0.00072 0.00005 -0.00495 -0.00501 1.91333 A38 1.91788 -0.00020 0.00018 -0.00623 -0.00600 1.91188 A39 1.96879 0.00096 -0.00070 0.00814 0.00749 1.97628 A40 1.93291 0.00055 0.00036 0.01042 0.01081 1.94372 A41 1.81652 -0.00010 0.00010 0.00084 0.00095 1.81747 A42 1.90752 -0.00047 0.00004 -0.00747 -0.00745 1.90007 A43 1.91196 0.00007 -0.00001 0.00106 0.00096 1.91292 A44 1.93795 0.00011 -0.00004 -0.00054 -0.00065 1.93730 A45 2.32557 -0.00032 -0.00003 -0.00150 -0.00151 2.32406 A46 2.01963 0.00020 0.00007 0.00197 0.00206 2.02169 A47 1.93721 0.00025 0.00001 0.00032 0.00023 1.93745 A48 2.32781 -0.00038 -0.00006 -0.00191 -0.00193 2.32588 A49 2.01815 0.00013 0.00006 0.00159 0.00170 2.01985 D1 -3.13665 -0.00035 -0.00025 -0.00664 -0.00684 3.13969 D2 0.01393 -0.00044 -0.00039 -0.01739 -0.01777 -0.00383 D3 -0.99881 -0.00010 -0.00039 -0.00427 -0.00458 -1.00339 D4 2.15177 -0.00019 -0.00053 -0.01502 -0.01551 2.13627 D5 1.00437 0.00046 -0.00025 0.00169 0.00144 1.00582 D6 -2.12823 0.00037 -0.00039 -0.00906 -0.00949 -2.13771 D7 -1.19208 -0.00005 0.00142 0.03215 0.03358 -1.15850 D8 3.04254 -0.00013 0.00154 0.03287 0.03440 3.07694 D9 0.92632 -0.00043 0.00106 0.02496 0.02606 0.95238 D10 0.95827 0.00032 0.00154 0.03614 0.03771 0.99598 D11 -1.09030 0.00024 0.00166 0.03686 0.03852 -1.05177 D12 3.07667 -0.00005 0.00118 0.02895 0.03018 3.10685 D13 3.06865 -0.00041 0.00145 0.02561 0.02711 3.09576 D14 1.02008 -0.00049 0.00157 0.02632 0.02793 1.04801 D15 -1.09613 -0.00078 0.00110 0.01841 0.01958 -1.07655 D16 -0.97784 0.00034 0.00033 0.01618 0.01655 -0.96129 D17 -3.10245 -0.00026 -0.00029 0.00258 0.00237 -3.10008 D18 1.04384 0.00026 -0.00002 0.01415 0.01409 1.05793 D19 -3.13287 0.00047 0.00001 0.01496 0.01499 -3.11788 D20 1.02570 -0.00012 -0.00061 0.00135 0.00082 1.02652 D21 -1.11120 0.00040 -0.00034 0.01293 0.01254 -1.09866 D22 1.03941 0.00062 0.00002 0.01704 0.01706 1.05646 D23 -1.08521 0.00002 -0.00059 0.00344 0.00288 -1.08233 D24 3.06108 0.00054 -0.00033 0.01501 0.01460 3.07568 D25 0.00178 0.00035 -0.00008 -0.00373 -0.00380 -0.00203 D26 3.12649 0.00025 0.00004 0.00282 0.00284 3.12933 D27 3.13368 0.00044 0.00006 0.00788 0.00796 -3.14154 D28 -0.02479 0.00034 0.00019 0.01442 0.01460 -0.01018 D29 -3.12820 -0.00010 -0.00039 -0.00435 -0.00473 -3.13293 D30 1.01562 -0.00019 -0.00011 -0.00450 -0.00469 1.01093 D31 -0.99390 -0.00013 0.00008 -0.00077 -0.00067 -0.99457 D32 0.02902 0.00000 -0.00050 -0.01036 -0.01085 0.01817 D33 -2.11035 -0.00009 -0.00022 -0.01050 -0.01081 -2.12115 D34 2.16332 -0.00003 -0.00004 -0.00678 -0.00679 2.15654 D35 -0.99904 0.00047 0.00081 0.02762 0.02846 -0.97058 D36 1.10671 0.00006 0.00101 0.03271 0.03374 1.14045 D37 -3.12798 0.00051 0.00072 0.03312 0.03389 -3.09409 D38 3.13692 0.00029 0.00059 0.02236 0.02297 -3.12329 D39 -1.04052 -0.00012 0.00080 0.02745 0.02826 -1.01226 D40 1.00798 0.00034 0.00051 0.02786 0.02841 1.03639 D41 1.03478 0.00002 0.00076 0.02322 0.02393 1.05871 D42 3.14053 -0.00040 0.00096 0.02831 0.02922 -3.11344 D43 -1.09416 0.00006 0.00067 0.02872 0.02937 -1.06479 D44 0.92450 0.00020 0.00011 0.01759 0.01768 0.94218 D45 3.05591 0.00029 0.00069 0.02330 0.02398 3.07989 D46 -1.09408 0.00020 0.00038 0.01481 0.01521 -1.07887 D47 3.08259 -0.00009 0.00071 0.01919 0.01990 3.10250 D48 -1.06918 0.00000 0.00130 0.02489 0.02620 -1.04298 D49 1.06402 -0.00008 0.00099 0.01640 0.01743 1.08145 D50 -1.08115 -0.00019 0.00021 0.01096 0.01120 -1.06995 D51 1.05026 -0.00010 0.00080 0.01667 0.01749 1.06776 D52 -3.09973 -0.00018 0.00049 0.00818 0.00873 -3.09100 D53 0.04882 -0.00029 -0.00120 -0.03630 -0.03745 0.01138 D54 -2.03781 -0.00033 -0.00140 -0.04595 -0.04730 -2.08511 D55 2.17129 -0.00024 -0.00120 -0.04363 -0.04483 2.12646 D56 2.15441 -0.00020 -0.00157 -0.04375 -0.04529 2.10912 D57 0.06777 -0.00025 -0.00176 -0.05340 -0.05514 0.01263 D58 -2.00632 -0.00015 -0.00156 -0.05108 -0.05267 -2.05899 D59 -2.05705 -0.00031 -0.00155 -0.04313 -0.04462 -2.10167 D60 2.13950 -0.00035 -0.00174 -0.05278 -0.05448 2.08503 D61 0.06541 -0.00026 -0.00154 -0.05046 -0.05200 0.01341 D62 0.03537 -0.00028 -0.00027 -0.02337 -0.02362 0.01175 D63 -2.08708 0.00008 -0.00075 -0.01911 -0.01983 -2.10691 D64 2.14815 0.00043 -0.00102 -0.01581 -0.01681 2.13134 D65 2.15851 -0.00058 0.00025 -0.02309 -0.02282 2.13569 D66 0.03605 -0.00022 -0.00022 -0.01883 -0.01902 0.01703 D67 -2.01190 0.00013 -0.00049 -0.01553 -0.01600 -2.02790 D68 -2.08956 -0.00057 0.00057 -0.01568 -0.01510 -2.10467 D69 2.07116 -0.00021 0.00009 -0.01142 -0.01130 2.05986 D70 0.02321 0.00014 -0.00018 -0.00813 -0.00829 0.01492 D71 -2.14340 -0.00024 0.00078 0.01785 0.01871 -2.12469 D72 1.00363 0.00023 0.00028 0.01776 0.01809 1.02172 D73 -0.06848 -0.00003 0.00056 0.01856 0.01911 -0.04937 D74 3.07855 0.00044 0.00005 0.01847 0.01849 3.09705 D75 1.98762 0.00060 0.00101 0.03447 0.03550 2.02312 D76 -1.14854 0.00108 0.00050 0.03438 0.03489 -1.11365 D77 2.10688 -0.00065 -0.00051 -0.00570 -0.00627 2.10061 D78 -1.04499 -0.00055 -0.00038 -0.01512 -0.01555 -1.06053 D79 0.02817 -0.00023 -0.00026 -0.00450 -0.00475 0.02342 D80 -3.12369 -0.00013 -0.00012 -0.01392 -0.01402 -3.13771 D81 -2.03730 -0.00060 -0.00075 -0.01351 -0.01425 -2.05155 D82 1.09402 -0.00050 -0.00061 -0.02293 -0.02352 1.07050 D83 -0.07313 0.00021 0.00063 0.01651 0.01713 -0.05600 D84 3.07676 0.00013 0.00052 0.02415 0.02467 3.10143 D85 0.08948 -0.00010 -0.00076 -0.02224 -0.02297 0.06651 D86 -3.05649 -0.00049 -0.00035 -0.02218 -0.02248 -3.07898 Item Value Threshold Converged? Maximum Force 0.003144 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.094495 0.001800 NO RMS Displacement 0.019153 0.001200 NO Predicted change in Energy=-2.744971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017574 1.221169 0.255456 2 6 0 1.366175 0.690100 0.006488 3 6 0 1.472237 -0.644772 0.103539 4 6 0 0.184762 -1.342579 0.444996 5 1 0 -0.069550 2.334820 0.168677 6 1 0 2.177103 1.383989 -0.231500 7 1 0 2.381429 -1.232225 -0.049756 8 1 0 0.308215 -2.451673 0.527183 9 6 0 -0.960579 0.543542 -0.749437 10 1 0 -0.695785 0.882901 -1.781880 11 1 0 -2.013796 0.865652 -0.548362 12 6 0 -0.834605 -0.975386 -0.644863 13 1 0 -0.493236 -1.404886 -1.620697 14 1 0 -1.826003 -1.434895 -0.403759 15 6 0 -0.464924 0.775444 1.651284 16 6 0 -0.354252 -0.764301 1.765007 17 1 0 -1.512244 1.122920 1.844000 18 1 0 -1.346317 -1.228562 2.000098 19 8 0 0.968405 0.237063 3.498929 20 6 0 0.577383 -0.982063 2.936165 21 6 0 0.430374 1.292134 2.753751 22 8 0 0.758509 2.412303 3.108398 23 8 0 1.021735 -1.982772 3.474152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502924 0.000000 3 C 2.392562 1.342592 0.000000 4 C 2.578695 2.391612 1.503702 0.000000 5 H 1.118236 2.189227 3.355491 3.696524 0.000000 6 H 2.253940 1.093492 2.173697 3.444016 2.472180 7 H 3.444926 2.174682 1.093266 2.254397 4.333454 8 H 3.697262 3.355763 2.190734 1.118967 4.814743 9 C 1.535658 2.450854 2.838706 2.509169 2.201260 10 H 2.173737 2.736258 3.254060 3.269113 2.510959 11 H 2.181150 3.429705 3.854709 3.270581 2.540214 12 C 2.510571 2.835760 2.447638 1.536793 3.493511 13 H 3.262264 3.239461 2.722839 2.175006 4.167346 14 H 3.280191 3.856671 3.429291 2.184510 4.198043 15 C 1.532034 2.462836 2.857468 2.522547 2.187714 16 C 2.516781 2.857891 2.472009 1.538626 3.497696 17 H 2.183384 3.442249 3.880859 3.303896 2.521264 18 H 3.287934 3.874707 3.447027 2.185302 4.204988 19 O 3.529978 3.544095 3.544031 3.526453 4.070444 20 C 3.520569 3.464293 2.989699 2.547556 4.367977 21 C 2.539128 2.964055 3.443938 3.511750 2.831912 22 O 3.187536 3.599595 4.345607 4.639185 3.055101 23 O 4.658906 4.391762 3.654344 3.207203 5.546049 6 7 8 9 10 6 H 0.000000 7 H 2.630468 0.000000 8 H 4.333665 2.473485 0.000000 9 C 3.289325 3.848626 3.494411 0.000000 10 H 3.302764 4.116219 4.178417 1.118579 0.000000 11 H 4.234703 4.895682 4.189652 1.119577 1.805275 12 C 3.848104 3.280701 2.204350 1.527725 2.182958 13 H 4.103463 3.280453 2.520214 2.184919 2.302384 14 H 4.899045 4.227160 2.540744 2.186931 2.923831 15 C 3.300835 3.876339 3.503660 2.462298 3.442595 16 C 3.874139 3.316062 2.195062 2.898364 3.925599 17 H 4.241125 4.928866 4.222061 2.714025 3.724409 18 H 4.921376 4.254175 2.530407 3.293796 4.380049 19 O 4.085645 4.092507 4.061580 4.675845 5.574368 20 C 4.265139 3.497554 2.834678 4.275097 5.230582 21 C 3.459945 4.247194 4.357593 3.842846 4.691232 22 O 3.771573 5.088261 5.524826 4.618488 5.326243 23 O 5.138270 3.850976 3.068159 5.305707 6.227987 11 12 13 14 15 11 H 0.000000 12 C 2.188429 0.000000 13 H 2.935532 1.119489 0.000000 14 H 2.312725 1.118995 1.805023 0.000000 15 C 2.691762 2.911075 3.931984 3.310791 0.000000 16 C 3.280626 2.466327 3.448573 2.705419 1.547901 17 H 2.457872 3.325135 4.408209 3.419544 1.120160 18 H 3.365399 2.705877 3.724110 2.459919 2.216881 19 O 5.066479 4.678878 5.571622 5.082828 2.399600 20 C 4.719129 3.849353 4.699999 4.139615 2.413743 21 C 4.130351 4.276961 5.221376 4.743184 1.511278 22 O 4.842489 5.301077 6.205010 5.815143 2.509837 23 O 5.788660 4.628943 5.346641 4.842310 3.625019 16 17 18 19 20 16 C 0.000000 17 H 2.215579 0.000000 18 H 1.120267 2.362491 0.000000 19 O 2.399717 3.110813 3.122897 0.000000 20 C 1.512275 3.160747 2.153509 1.398525 0.000000 21 C 2.412919 2.151754 3.174670 1.399265 2.286232 22 O 3.624052 2.901298 4.349082 2.219964 3.403556 23 O 2.509818 4.327097 2.889521 2.220614 1.219958 21 22 23 21 C 0.000000 22 O 1.219929 0.000000 23 O 3.404951 4.418116 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 -1.077682 -1.286229 0.065268 2 6 0 -0.985216 -0.693429 1.443244 3 6 0 -0.979895 0.648908 1.468847 4 6 0 -1.064821 1.292006 0.112259 5 1 0 -1.077732 -2.404360 0.080573 6 1 0 -0.931465 -1.353403 2.313457 7 1 0 -0.930114 1.276606 2.362575 8 1 0 -1.049278 2.409523 0.167027 9 6 0 -2.356860 -0.742016 -0.587253 10 1 0 -3.244203 -1.140232 -0.034746 11 1 0 -2.423316 -1.110629 -1.642317 12 6 0 -2.354975 0.785288 -0.551422 13 1 0 -3.234351 1.161206 0.030505 14 1 0 -2.434489 1.201410 -1.587120 15 6 0 0.098749 -0.766200 -0.767024 16 6 0 0.103407 0.781591 -0.749188 17 1 0 0.028106 -1.160328 -1.813175 18 1 0 0.017536 1.201959 -1.784038 19 8 0 2.212900 -0.008477 0.078140 20 6 0 1.460579 1.140320 -0.186719 21 6 0 1.444346 -1.145846 -0.193267 22 8 0 1.971471 -2.215236 0.065132 23 8 0 2.009818 2.202700 0.054077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078234 0.8831438 0.6601014 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2310275805 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003571 -0.000319 -0.000370 Ang= 0.41 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) = -0.160055537867 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9966 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 0.000531296 0.001018121 -0.001619865 2 6 0.000198627 0.001881988 -0.000489826 3 6 -0.000944956 -0.002169852 0.000511616 4 6 -0.000526078 0.000257840 0.000725848 5 1 0.000538033 0.000202234 -0.000056988 6 1 0.000090892 0.000155786 -0.000250378 7 1 0.000291237 -0.000073210 0.000178548 8 1 0.000254356 0.000763506 0.000171323 9 6 -0.000504282 -0.001271564 -0.000407911 10 1 0.000184405 0.000119032 -0.000466623 11 1 0.000119643 -0.000382227 0.000110217 12 6 -0.000276847 0.000943955 0.000144838 13 1 0.000090116 0.000170860 0.000071282 14 1 -0.000031526 0.000131754 0.000338588 15 6 -0.000087714 -0.000563112 0.002036182 16 6 0.001653728 -0.001367957 -0.000908503 17 1 -0.000699000 0.000298180 0.000017556 18 1 -0.000368894 -0.000248523 0.000120399 19 8 0.000013157 0.000036341 -0.000991359 20 6 -0.000274929 0.000505383 -0.000192316 21 6 0.001393723 -0.000486399 0.000598043 22 8 -0.001098009 -0.000428181 0.000416790 23 8 -0.000546978 0.000506042 -0.000057460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169852 RMS 0.000722995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228264 RMS 0.000384353 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.77D-04 DEPred=-2.74D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.0363D+00 7.0302D-01 Trust test= 1.01D+00 RLast= 2.34D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00271 0.00882 0.01522 0.02007 0.02190 Eigenvalues --- 0.02491 0.02639 0.02790 0.02936 0.03156 Eigenvalues --- 0.03363 0.03806 0.04134 0.04463 0.04598 Eigenvalues --- 0.04720 0.04927 0.05012 0.05195 0.05521 Eigenvalues --- 0.06116 0.06519 0.07543 0.07758 0.07780 Eigenvalues --- 0.07950 0.08650 0.08957 0.09448 0.10403 Eigenvalues --- 0.12414 0.13819 0.15937 0.15998 0.16457 Eigenvalues --- 0.17027 0.18041 0.19473 0.23765 0.24688 Eigenvalues --- 0.24995 0.25922 0.28725 0.30970 0.31105 Eigenvalues --- 0.31276 0.32901 0.33421 0.33607 0.33682 Eigenvalues --- 0.33746 0.34056 0.35096 0.37750 0.41671 Eigenvalues --- 0.42041 0.45890 0.49537 0.53015 0.55924 Eigenvalues --- 0.60776 0.96949 0.99123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.04518653D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00319 0.07393 -0.07712 Iteration 1 RMS(Cart)= 0.01204793 RMS(Int)= 0.00010187 Iteration 2 RMS(Cart)= 0.00011920 RMS(Int)= 0.00003701 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84011 -0.00004 -0.00001 -0.00131 -0.00132 2.83880 R2 2.11316 0.00018 0.00025 -0.00005 0.00020 2.11336 R3 2.90197 0.00077 -0.00058 0.00357 0.00301 2.90499 R4 2.89512 0.00223 0.00126 0.01031 0.01155 2.90667 R5 2.53713 0.00181 0.00052 0.00138 0.00192 2.53905 R6 2.06640 0.00022 -0.00010 0.00068 0.00058 2.06698 R7 2.84159 -0.00056 -0.00037 -0.00259 -0.00294 2.83864 R8 2.06597 0.00026 -0.00009 0.00095 0.00086 2.06684 R9 2.11454 -0.00072 0.00017 -0.00217 -0.00200 2.11254 R10 2.90412 -0.00001 -0.00105 0.00189 0.00085 2.90497 R11 2.90758 -0.00137 -0.00017 -0.00985 -0.01004 2.89755 R12 2.11381 0.00051 0.00001 0.00139 0.00140 2.11520 R13 2.11569 -0.00020 0.00021 -0.00173 -0.00151 2.11418 R14 2.88698 -0.00087 0.00096 -0.00132 -0.00033 2.88665 R15 2.11553 -0.00010 -0.00023 -0.00008 -0.00031 2.11522 R16 2.11459 0.00005 0.00003 0.00081 0.00083 2.11543 R17 2.92511 0.00026 -0.00149 -0.00039 -0.00195 2.92316 R18 2.11680 0.00075 -0.00068 0.00158 0.00090 2.11770 R19 2.85590 0.00018 0.00081 0.00125 0.00204 2.85794 R20 2.11700 0.00045 -0.00060 0.00202 0.00142 2.11842 R21 2.85778 -0.00083 0.00073 -0.00070 0.00004 2.85783 R22 2.64283 -0.00057 0.00007 -0.00157 -0.00149 2.64134 R23 2.64423 -0.00095 0.00013 -0.00222 -0.00209 2.64214 R24 2.30539 -0.00064 0.00009 -0.00109 -0.00100 2.30439 R25 2.30533 -0.00057 0.00012 -0.00102 -0.00089 2.30444 A1 1.96259 -0.00028 0.00123 -0.00107 0.00018 1.96277 A2 1.87660 0.00010 -0.00141 -0.00192 -0.00339 1.87320 A3 1.89333 0.00003 0.00006 0.00064 0.00073 1.89406 A4 1.93920 0.00030 -0.00024 0.00319 0.00301 1.94221 A5 1.92503 0.00041 -0.00070 0.00075 0.00002 1.92505 A6 1.86347 -0.00059 0.00103 -0.00172 -0.00071 1.86276 A7 1.99554 -0.00056 -0.00009 -0.00191 -0.00205 1.99349 A8 2.08819 0.00024 0.00003 0.00158 0.00163 2.08982 A9 2.19946 0.00033 0.00007 0.00033 0.00041 2.19987 A10 1.99343 0.00021 0.00026 0.00151 0.00175 1.99518 A11 2.20162 -0.00016 -0.00010 -0.00217 -0.00226 2.19936 A12 2.08809 -0.00005 -0.00015 0.00067 0.00053 2.08862 A13 1.96295 -0.00021 0.00138 -0.00249 -0.00110 1.96185 A14 1.87131 -0.00009 -0.00009 0.00638 0.00623 1.87754 A15 1.89689 0.00050 0.00012 0.00024 0.00041 1.89730 A16 1.94131 0.00031 -0.00143 -0.00020 -0.00157 1.93974 A17 1.92641 -0.00036 0.00054 -0.00148 -0.00099 1.92542 A18 1.86110 -0.00013 -0.00059 -0.00225 -0.00288 1.85822 A19 1.90154 -0.00003 -0.00044 -0.00040 -0.00079 1.90075 A20 1.91049 0.00019 0.00063 0.00050 0.00118 1.91166 A21 1.92122 -0.00009 -0.00073 -0.00050 -0.00142 1.91980 A22 1.87672 0.00008 -0.00046 0.00165 0.00116 1.87789 A23 1.92335 0.00012 -0.00041 0.00111 0.00071 1.92406 A24 1.92978 -0.00027 0.00144 -0.00229 -0.00077 1.92902 A25 1.91856 0.00055 0.00106 -0.00004 0.00084 1.91940 A26 1.90101 -0.00007 0.00002 0.00211 0.00218 1.90318 A27 1.91426 -0.00034 -0.00055 -0.00347 -0.00397 1.91030 A28 1.92509 -0.00033 0.00008 0.00032 0.00041 1.92550 A29 1.92834 -0.00006 -0.00005 -0.00062 -0.00058 1.92776 A30 1.87594 0.00023 -0.00059 0.00174 0.00112 1.87706 A31 1.91289 -0.00032 0.00058 0.00012 0.00066 1.91355 A32 1.91719 0.00002 0.00061 -0.00471 -0.00414 1.91305 A33 1.97380 0.00053 -0.00286 0.00454 0.00172 1.97552 A34 1.94204 0.00004 0.00119 0.00259 0.00377 1.94581 A35 1.81743 -0.00013 0.00008 -0.00062 -0.00056 1.81687 A36 1.89899 -0.00013 0.00048 -0.00153 -0.00107 1.89792 A37 1.91333 0.00036 0.00015 -0.00041 -0.00031 1.91302 A38 1.91188 -0.00025 0.00060 -0.00468 -0.00410 1.90779 A39 1.97628 0.00028 -0.00246 0.00801 0.00558 1.98186 A40 1.94372 -0.00002 0.00130 0.00269 0.00398 1.94770 A41 1.81747 -0.00032 0.00037 -0.00034 0.00002 1.81749 A42 1.90007 -0.00005 0.00012 -0.00487 -0.00477 1.89530 A43 1.91292 0.00007 -0.00004 0.00003 -0.00009 1.91283 A44 1.93730 0.00044 -0.00016 0.00110 0.00089 1.93819 A45 2.32406 -0.00024 -0.00011 -0.00097 -0.00105 2.32301 A46 2.02169 -0.00020 0.00027 -0.00023 0.00006 2.02175 A47 1.93745 -0.00004 0.00004 0.00078 0.00073 1.93817 A48 2.32588 -0.00014 -0.00022 -0.00128 -0.00148 2.32440 A49 2.01985 0.00018 0.00020 0.00046 0.00070 2.02055 D1 3.13969 -0.00014 -0.00091 -0.00481 -0.00571 3.13398 D2 -0.00383 -0.00012 -0.00144 -0.00745 -0.00889 -0.01272 D3 -1.00339 0.00013 -0.00139 -0.00282 -0.00416 -1.00756 D4 2.13627 0.00015 -0.00191 -0.00545 -0.00734 2.12893 D5 1.00582 -0.00050 -0.00087 -0.00550 -0.00637 0.99944 D6 -2.13771 -0.00048 -0.00140 -0.00814 -0.00955 -2.14726 D7 -1.15850 0.00003 0.00511 0.01255 0.01766 -1.14084 D8 3.07694 -0.00016 0.00556 0.01051 0.01604 3.09299 D9 0.95238 0.00011 0.00384 0.01336 0.01715 0.96953 D10 0.99598 -0.00006 0.00555 0.01196 0.01751 1.01348 D11 -1.05177 -0.00025 0.00600 0.00992 0.01589 -1.03588 D12 3.10685 0.00002 0.00428 0.01276 0.01700 3.12385 D13 3.09576 0.00024 0.00520 0.01362 0.01882 3.11458 D14 1.04801 0.00005 0.00565 0.01158 0.01721 1.06522 D15 -1.07655 0.00032 0.00393 0.01442 0.01831 -1.05824 D16 -0.96129 -0.00001 0.00122 0.00708 0.00829 -0.95300 D17 -3.10008 0.00015 -0.00101 0.00685 0.00587 -3.09421 D18 1.05793 -0.00006 -0.00004 0.00911 0.00906 1.06699 D19 -3.11788 0.00005 0.00009 0.00750 0.00757 -3.11031 D20 1.02652 0.00021 -0.00214 0.00727 0.00514 1.03166 D21 -1.09866 0.00000 -0.00116 0.00953 0.00833 -1.09033 D22 1.05646 -0.00018 0.00014 0.00427 0.00434 1.06081 D23 -1.08233 -0.00003 -0.00209 0.00404 0.00192 -1.08041 D24 3.07568 -0.00024 -0.00111 0.00630 0.00511 3.08079 D25 -0.00203 0.00001 -0.00031 0.00105 0.00074 -0.00128 D26 3.12933 -0.00002 0.00015 0.00262 0.00275 3.13208 D27 -3.14154 -0.00002 0.00025 0.00388 0.00415 -3.13739 D28 -0.01018 -0.00004 0.00071 0.00545 0.00616 -0.00402 D29 -3.13293 -0.00005 -0.00139 -0.00227 -0.00366 -3.13659 D30 1.01093 -0.00023 -0.00040 -0.00484 -0.00529 1.00564 D31 -0.99457 -0.00029 0.00027 -0.00563 -0.00536 -0.99993 D32 0.01817 -0.00002 -0.00182 -0.00370 -0.00551 0.01266 D33 -2.12115 -0.00021 -0.00083 -0.00627 -0.00714 -2.12829 D34 2.15654 -0.00026 -0.00015 -0.00707 -0.00721 2.14933 D35 -0.97058 -0.00003 0.00294 0.01529 0.01826 -0.95232 D36 1.14045 -0.00015 0.00368 0.01698 0.02066 1.16111 D37 -3.09409 -0.00010 0.00266 0.01832 0.02101 -3.07308 D38 -3.12329 0.00010 0.00217 0.01424 0.01645 -3.10684 D39 -1.01226 -0.00002 0.00291 0.01593 0.01885 -0.99341 D40 1.03639 0.00004 0.00189 0.01727 0.01919 1.05558 D41 1.05871 0.00044 0.00275 0.01756 0.02034 1.07905 D42 -3.11344 0.00032 0.00348 0.01925 0.02273 -3.09071 D43 -1.06479 0.00037 0.00247 0.02059 0.02308 -1.04171 D44 0.94218 0.00004 0.00044 0.00726 0.00772 0.94989 D45 3.07989 0.00008 0.00253 0.00730 0.00981 3.08970 D46 -1.07887 0.00003 0.00140 0.00312 0.00451 -1.07436 D47 3.10250 -0.00012 0.00258 0.00333 0.00596 3.10846 D48 -1.04298 -0.00008 0.00467 0.00338 0.00806 -1.03492 D49 1.08145 -0.00013 0.00354 -0.00081 0.00276 1.08421 D50 -1.06995 -0.00003 0.00079 0.00087 0.00175 -1.06821 D51 1.06776 0.00001 0.00288 0.00092 0.00384 1.07160 D52 -3.09100 -0.00004 0.00175 -0.00327 -0.00145 -3.09246 D53 0.01138 0.00009 -0.00437 -0.01830 -0.02267 -0.01129 D54 -2.08511 0.00003 -0.00510 -0.02110 -0.02616 -2.11128 D55 2.12646 -0.00001 -0.00439 -0.02306 -0.02745 2.09901 D56 2.10912 0.00008 -0.00568 -0.01841 -0.02411 2.08501 D57 0.01263 0.00002 -0.00640 -0.02120 -0.02761 -0.01497 D58 -2.05899 -0.00002 -0.00569 -0.02317 -0.02889 -2.08788 D59 -2.10167 0.00008 -0.00560 -0.01710 -0.02270 -2.12437 D60 2.08503 0.00003 -0.00633 -0.01989 -0.02620 2.05883 D61 0.01341 -0.00001 -0.00562 -0.02186 -0.02748 -0.01407 D62 0.01175 0.00003 -0.00104 -0.00865 -0.00970 0.00205 D63 -2.10691 0.00012 -0.00272 -0.00424 -0.00695 -2.11386 D64 2.13134 0.00037 -0.00367 0.00039 -0.00327 2.12807 D65 2.13569 -0.00014 0.00082 -0.01279 -0.01198 2.12371 D66 0.01703 -0.00005 -0.00085 -0.00839 -0.00923 0.00780 D67 -2.02790 0.00020 -0.00180 -0.00376 -0.00555 -2.03345 D68 -2.10467 -0.00035 0.00198 -0.01371 -0.01175 -2.11641 D69 2.05986 -0.00026 0.00030 -0.00930 -0.00899 2.05087 D70 0.01492 -0.00001 -0.00065 -0.00467 -0.00531 0.00961 D71 -2.12469 0.00031 0.00283 0.00948 0.01232 -2.11237 D72 1.02172 0.00065 0.00103 0.01902 0.02006 1.04178 D73 -0.04937 0.00011 0.00204 0.01161 0.01367 -0.03571 D74 3.09705 0.00046 0.00025 0.02114 0.02140 3.11845 D75 2.02312 0.00002 0.00368 0.01355 0.01722 2.04034 D76 -1.11365 0.00037 0.00188 0.02309 0.02496 -1.08869 D77 2.10061 0.00029 -0.00183 -0.00003 -0.00187 2.09874 D78 -1.06053 0.00006 -0.00138 -0.00634 -0.00773 -1.06826 D79 0.02342 -0.00010 -0.00093 -0.00352 -0.00445 0.01897 D80 -3.13771 -0.00032 -0.00048 -0.00984 -0.01032 3.13516 D81 -2.05155 0.00012 -0.00268 -0.00414 -0.00681 -2.05835 D82 1.07050 -0.00011 -0.00223 -0.01046 -0.01267 1.05783 D83 -0.05600 0.00016 0.00229 0.01109 0.01338 -0.04262 D84 3.10143 0.00034 0.00193 0.01622 0.01815 3.11958 D85 0.06651 -0.00018 -0.00274 -0.01438 -0.01712 0.04939 D86 -3.07898 -0.00046 -0.00130 -0.02209 -0.02339 -3.10237 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.062281 0.001800 NO RMS Displacement 0.012054 0.001200 NO Predicted change in Energy=-8.953762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013436 1.223550 0.252473 2 6 0 1.369043 0.691859 0.001993 3 6 0 1.472061 -0.644140 0.100882 4 6 0 0.185714 -1.340000 0.443710 5 1 0 -0.064018 2.337732 0.170450 6 1 0 2.180629 1.383696 -0.241077 7 1 0 2.381784 -1.231986 -0.051007 8 1 0 0.308767 -2.448289 0.522879 9 6 0 -0.954255 0.546494 -0.757279 10 1 0 -0.674589 0.874881 -1.790149 11 1 0 -2.005888 0.879028 -0.569804 12 6 0 -0.843383 -0.972307 -0.637439 13 1 0 -0.522575 -1.416879 -1.613312 14 1 0 -1.836145 -1.417401 -0.373903 15 6 0 -0.465203 0.770447 1.651221 16 6 0 -0.346518 -0.767810 1.762947 17 1 0 -1.514883 1.115766 1.837640 18 1 0 -1.334246 -1.241638 2.000785 19 8 0 0.974938 0.237180 3.495845 20 6 0 0.585635 -0.982178 2.934347 21 6 0 0.421535 1.289914 2.760759 22 8 0 0.725551 2.411660 3.129994 23 8 0 1.026944 -1.981657 3.475913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502227 0.000000 3 C 2.391223 1.343609 0.000000 4 C 2.578375 2.392454 1.502146 0.000000 5 H 1.118341 2.188821 3.354987 3.696315 0.000000 6 H 2.254587 1.093798 2.175115 3.444872 2.473455 7 H 3.443666 2.174772 1.093723 2.253694 4.332883 8 H 3.695854 3.355002 2.187758 1.117907 4.813437 9 C 1.537252 2.448538 2.835676 2.510131 2.204935 10 H 2.175086 2.724280 3.239064 3.261280 2.521245 11 H 2.182819 3.428140 3.855644 3.279392 2.539026 12 C 2.510486 2.841330 2.452365 1.537245 3.495204 13 H 3.272957 3.261014 2.741197 2.176907 4.182008 14 H 3.269439 3.855322 3.430390 2.182290 4.187813 15 C 1.538145 2.467911 2.856150 2.517093 2.193175 16 C 2.521505 2.859151 2.466775 1.533315 3.501463 17 H 2.186027 3.444753 3.877555 3.296340 2.525417 18 H 3.298224 3.878318 3.441219 2.178172 4.216099 19 O 3.531185 3.545286 3.542545 3.525039 4.068169 20 C 3.523715 3.466241 2.988066 2.547792 4.368406 21 C 2.546586 2.977622 3.452407 3.512944 2.836086 22 O 3.199662 3.627146 4.367002 4.645697 3.063950 23 O 4.663294 4.396913 3.657583 3.211486 5.547378 6 7 8 9 10 6 H 0.000000 7 H 2.630282 0.000000 8 H 4.332622 2.471059 0.000000 9 C 3.285555 3.845902 3.493244 0.000000 10 H 3.287976 4.099380 4.166600 1.119318 0.000000 11 H 4.229619 4.896651 4.197931 1.118775 1.805995 12 C 3.853895 3.288318 2.202797 1.527550 2.183881 13 H 4.127174 3.303072 2.513613 2.184943 2.303594 14 H 4.898802 4.234331 2.543147 2.186684 2.934199 15 C 3.310180 3.874616 3.497491 2.467833 3.449315 16 C 3.877056 3.309006 2.188875 2.906592 3.928175 17 H 4.248489 4.925743 4.213880 2.715139 3.731619 18 H 4.926730 4.244858 2.517877 3.308886 4.391581 19 O 4.090572 4.088744 4.061287 4.680440 5.573988 20 C 4.269038 3.492977 2.835721 4.282078 5.230458 21 C 3.480550 4.255418 4.358324 3.849943 4.699415 22 O 3.812884 5.112537 5.530810 4.627255 5.341338 23 O 5.145154 3.851852 3.074724 5.313813 6.227876 11 12 13 14 15 11 H 0.000000 12 C 2.187106 0.000000 13 H 2.925802 1.119326 0.000000 14 H 2.311012 1.119435 1.805990 0.000000 15 C 2.705264 2.901409 3.929995 3.281354 0.000000 16 C 3.302622 2.459786 3.442588 2.684600 1.546869 17 H 2.468384 3.307110 4.394092 3.378027 1.120637 18 H 3.399449 2.696982 3.708263 2.433503 2.219440 19 O 5.082007 4.674740 5.575119 5.061104 2.400212 20 C 4.739108 3.847057 4.700882 4.122978 2.412958 21 C 4.141721 4.273805 5.229777 4.717284 1.512357 22 O 4.847497 5.301541 6.222097 5.788030 2.509631 23 O 5.809424 4.629965 5.349784 4.830811 3.623545 16 17 18 19 20 16 C 0.000000 17 H 2.217773 0.000000 18 H 1.121020 2.369937 0.000000 19 O 2.399831 3.117814 3.123209 0.000000 20 C 1.512297 3.164855 2.150535 1.397738 0.000000 21 C 2.412419 2.152252 3.173182 1.398162 2.284614 22 O 3.623146 2.892933 4.343324 2.219099 3.402350 23 O 2.508800 4.328840 2.880772 2.219537 1.219429 21 22 23 21 C 0.000000 22 O 1.219457 0.000000 23 O 3.403108 4.417209 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 -1.081639 -1.286668 0.077253 2 6 0 -0.993831 -0.684277 1.450606 3 6 0 -0.986171 0.659247 1.463705 4 6 0 -1.065117 1.291522 0.103397 5 1 0 -1.078046 -2.404769 0.100142 6 1 0 -0.947930 -1.336710 2.327315 7 1 0 -0.936474 1.293418 2.353416 8 1 0 -1.051346 2.408323 0.151161 9 6 0 -2.362541 -0.746167 -0.578715 10 1 0 -3.249081 -1.127767 -0.011881 11 1 0 -2.438462 -1.133035 -1.625723 12 6 0 -2.348406 0.781302 -0.571857 13 1 0 -3.235713 1.175786 -0.015117 14 1 0 -2.402422 1.177681 -1.617372 15 6 0 0.098475 -0.766345 -0.760890 16 6 0 0.105268 0.780429 -0.745154 17 1 0 0.023171 -1.165885 -1.805171 18 1 0 0.025497 1.203917 -1.780035 19 8 0 2.210738 -0.010226 0.092134 20 6 0 1.462088 1.138056 -0.181077 21 6 0 1.446874 -1.146486 -0.191207 22 8 0 1.979701 -2.216837 0.048623 23 8 0 2.014663 2.200233 0.050106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080770 0.8811881 0.6591199 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1310499678 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001682 0.000717 0.000295 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) = -0.160119374812 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9966 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 -0.000896049 -0.000239775 0.000940342 2 6 0.000204069 0.000526322 -0.000076555 3 6 0.000312863 -0.000636897 -0.000493624 4 6 0.000025232 -0.000840139 -0.001283255 5 1 0.000257608 -0.000230308 0.000050645 6 1 -0.000094009 -0.000039421 -0.000018182 7 1 0.000027669 0.000001020 0.000117088 8 1 0.000436024 -0.000268435 -0.000007677 9 6 0.000319602 -0.000727615 0.000484617 10 1 0.000046597 -0.000000468 0.000027118 11 1 -0.000194593 -0.000130554 0.000195388 12 6 0.000073002 0.000939948 -0.000331102 13 1 0.000155994 0.000177654 0.000138061 14 1 0.000048129 0.000152604 -0.000005869 15 6 0.000750498 0.001518692 -0.000700437 16 6 -0.000102217 -0.000426001 0.001864501 17 1 -0.000301178 -0.000070063 -0.000090413 18 1 -0.000554792 0.000341235 0.000344100 19 8 0.000151564 0.000054945 -0.000202067 20 6 -0.000540702 0.000500048 -0.000809328 21 6 0.000212158 -0.000626047 -0.001009857 22 8 -0.000479581 0.000635358 0.000499337 23 8 0.000142114 -0.000612104 0.000367169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864501 RMS 0.000530916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538162 RMS 0.000259889 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -6.38D-05 DEPred=-8.95D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0363D+00 4.1104D-01 Trust test= 7.13D-01 RLast= 1.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00300 0.00869 0.01292 0.01992 0.02187 Eigenvalues --- 0.02464 0.02637 0.02791 0.02846 0.02993 Eigenvalues --- 0.03359 0.03809 0.04375 0.04586 0.04601 Eigenvalues --- 0.04758 0.04987 0.05017 0.05213 0.05547 Eigenvalues --- 0.06139 0.06520 0.07534 0.07768 0.07800 Eigenvalues --- 0.07965 0.08629 0.08976 0.09499 0.10584 Eigenvalues --- 0.12386 0.13990 0.15924 0.15995 0.16764 Eigenvalues --- 0.17112 0.18179 0.21735 0.23729 0.24972 Eigenvalues --- 0.25291 0.27091 0.28542 0.30990 0.31135 Eigenvalues --- 0.31238 0.32913 0.33339 0.33565 0.33686 Eigenvalues --- 0.33790 0.34729 0.35097 0.37393 0.41992 Eigenvalues --- 0.42139 0.45722 0.49523 0.53035 0.55815 Eigenvalues --- 0.61322 0.96964 1.00979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.31535690D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82647 0.26396 -0.12805 0.03762 Iteration 1 RMS(Cart)= 0.00355386 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83880 0.00035 0.00000 0.00057 0.00057 2.83937 R2 2.11336 -0.00024 -0.00025 -0.00030 -0.00055 2.11281 R3 2.90499 -0.00037 -0.00016 -0.00007 -0.00023 2.90475 R4 2.90667 -0.00108 -0.00389 -0.00115 -0.00504 2.90163 R5 2.53905 0.00063 -0.00118 0.00225 0.00107 2.54012 R6 2.06698 -0.00009 -0.00004 -0.00010 -0.00014 2.06684 R7 2.83864 0.00020 0.00018 -0.00069 -0.00052 2.83812 R8 2.06684 0.00001 -0.00004 0.00021 0.00017 2.06701 R9 2.11254 0.00031 0.00020 -0.00046 -0.00025 2.11228 R10 2.90497 -0.00010 0.00118 -0.00048 0.00070 2.90567 R11 2.89755 0.00154 0.00289 0.00327 0.00618 2.90372 R12 2.11520 -0.00001 -0.00027 0.00093 0.00066 2.11587 R13 2.11418 0.00018 -0.00012 0.00062 0.00050 2.11467 R14 2.88665 -0.00080 -0.00060 -0.00227 -0.00289 2.88377 R15 2.11522 -0.00015 0.00017 -0.00037 -0.00019 2.11503 R16 2.11543 -0.00010 0.00004 0.00011 0.00015 2.11557 R17 2.92316 0.00054 0.00063 0.00101 0.00166 2.92482 R18 2.11770 0.00025 -0.00012 0.00091 0.00079 2.11849 R19 2.85794 -0.00062 -0.00028 -0.00019 -0.00047 2.85747 R20 2.11842 0.00042 0.00012 0.00114 0.00126 2.11968 R21 2.85783 -0.00066 0.00008 -0.00100 -0.00092 2.85690 R22 2.64134 0.00022 0.00022 -0.00013 0.00008 2.64142 R23 2.64214 0.00016 0.00024 -0.00059 -0.00035 2.64179 R24 2.30439 0.00072 0.00000 0.00045 0.00045 2.30484 R25 2.30444 0.00062 -0.00003 0.00047 0.00044 2.30488 A1 1.96277 -0.00007 -0.00021 -0.00177 -0.00199 1.96078 A2 1.87320 -0.00026 0.00093 -0.00174 -0.00079 1.87241 A3 1.89406 0.00037 0.00032 0.00177 0.00209 1.89615 A4 1.94221 0.00020 -0.00026 0.00248 0.00220 1.94442 A5 1.92505 -0.00024 -0.00075 0.00048 -0.00024 1.92481 A6 1.86276 0.00001 0.00004 -0.00126 -0.00123 1.86153 A7 1.99349 0.00006 0.00042 0.00051 0.00095 1.99444 A8 2.08982 -0.00006 -0.00012 -0.00032 -0.00045 2.08937 A9 2.19987 0.00000 -0.00029 -0.00020 -0.00050 2.19936 A10 1.99518 -0.00023 -0.00041 0.00038 -0.00004 1.99515 A11 2.19936 0.00012 0.00020 -0.00051 -0.00032 2.19904 A12 2.08862 0.00011 0.00021 0.00015 0.00036 2.08898 A13 1.96185 -0.00018 -0.00028 -0.00134 -0.00162 1.96023 A14 1.87754 -0.00011 -0.00006 -0.00203 -0.00207 1.87546 A15 1.89730 0.00007 -0.00069 -0.00014 -0.00084 1.89647 A16 1.93974 0.00029 0.00034 0.00274 0.00306 1.94280 A17 1.92542 0.00025 0.00040 0.00201 0.00244 1.92786 A18 1.85822 -0.00033 0.00027 -0.00139 -0.00112 1.85710 A19 1.90075 -0.00010 0.00000 -0.00091 -0.00092 1.89983 A20 1.91166 -0.00010 -0.00018 0.00013 -0.00005 1.91161 A21 1.91980 0.00035 0.00046 -0.00019 0.00031 1.92010 A22 1.87789 0.00013 -0.00003 0.00051 0.00049 1.87837 A23 1.92406 -0.00018 -0.00023 0.00001 -0.00021 1.92385 A24 1.92902 -0.00010 -0.00005 0.00044 0.00036 1.92938 A25 1.91940 0.00016 -0.00080 0.00275 0.00198 1.92137 A26 1.90318 -0.00014 0.00038 -0.00065 -0.00027 1.90291 A27 1.91030 0.00006 0.00055 -0.00208 -0.00156 1.90874 A28 1.92550 0.00002 -0.00003 -0.00017 -0.00020 1.92529 A29 1.92776 -0.00021 0.00001 -0.00101 -0.00102 1.92674 A30 1.87706 0.00011 -0.00007 0.00110 0.00104 1.87810 A31 1.91355 0.00023 -0.00002 0.00089 0.00087 1.91443 A32 1.91305 -0.00001 -0.00038 0.00097 0.00061 1.91366 A33 1.97552 -0.00005 0.00025 0.00016 0.00042 1.97594 A34 1.94581 -0.00020 0.00002 -0.00296 -0.00292 1.94289 A35 1.81687 -0.00003 0.00008 0.00014 0.00022 1.81709 A36 1.89792 0.00006 0.00003 0.00063 0.00066 1.89858 A37 1.91302 -0.00033 -0.00048 0.00012 -0.00036 1.91266 A38 1.90779 0.00037 -0.00013 0.00368 0.00357 1.91135 A39 1.98186 0.00001 0.00092 -0.00080 0.00013 1.98199 A40 1.94770 -0.00020 -0.00033 -0.00255 -0.00288 1.94482 A41 1.81749 0.00014 -0.00010 -0.00044 -0.00053 1.81696 A42 1.89530 -0.00002 0.00008 -0.00037 -0.00028 1.89502 A43 1.91283 0.00015 0.00013 0.00029 0.00042 1.91325 A44 1.93819 -0.00019 -0.00014 0.00054 0.00041 1.93859 A45 2.32301 0.00005 0.00010 -0.00047 -0.00038 2.32262 A46 2.02175 0.00014 0.00005 -0.00012 -0.00007 2.02167 A47 1.93817 -0.00007 -0.00013 0.00000 -0.00012 1.93805 A48 2.32440 -0.00015 0.00019 -0.00094 -0.00076 2.32364 A49 2.02055 0.00022 -0.00006 0.00086 0.00078 2.02133 D1 3.13398 0.00008 0.00081 -0.00227 -0.00146 3.13252 D2 -0.01272 0.00004 0.00061 -0.00331 -0.00270 -0.01542 D3 -1.00756 0.00010 0.00098 -0.00149 -0.00051 -1.00806 D4 2.12893 0.00006 0.00078 -0.00253 -0.00175 2.12718 D5 0.99944 0.00016 0.00166 -0.00297 -0.00131 0.99814 D6 -2.14726 0.00012 0.00147 -0.00401 -0.00255 -2.14981 D7 -1.14084 0.00008 -0.00247 -0.00009 -0.00255 -1.14339 D8 3.09299 0.00003 -0.00233 -0.00026 -0.00258 3.09041 D9 0.96953 0.00000 -0.00245 -0.00077 -0.00319 0.96634 D10 1.01348 -0.00006 -0.00227 -0.00189 -0.00417 1.00932 D11 -1.03588 -0.00011 -0.00214 -0.00206 -0.00420 -1.04008 D12 3.12385 -0.00014 -0.00226 -0.00257 -0.00481 3.11904 D13 3.11458 -0.00023 -0.00331 -0.00067 -0.00396 3.11062 D14 1.06522 -0.00028 -0.00317 -0.00084 -0.00399 1.06122 D15 -1.05824 -0.00031 -0.00329 -0.00135 -0.00461 -1.06285 D16 -0.95300 0.00000 -0.00051 0.00278 0.00228 -0.95071 D17 -3.09421 0.00011 -0.00031 0.00526 0.00495 -3.08926 D18 1.06699 0.00008 -0.00026 0.00364 0.00338 1.07037 D19 -3.11031 0.00000 0.00002 0.00349 0.00353 -3.10678 D20 1.03166 0.00011 0.00023 0.00597 0.00620 1.03786 D21 -1.09033 0.00007 0.00028 0.00434 0.00462 -1.08570 D22 1.06081 -0.00011 0.00075 0.00098 0.00175 1.06256 D23 -1.08041 0.00000 0.00095 0.00346 0.00442 -1.07599 D24 3.08079 -0.00003 0.00100 0.00184 0.00285 3.08364 D25 -0.00128 0.00008 -0.00033 0.00222 0.00189 0.00061 D26 3.13208 0.00010 -0.00029 0.00402 0.00373 3.13581 D27 -3.13739 0.00013 -0.00011 0.00334 0.00322 -3.13416 D28 -0.00402 0.00014 -0.00007 0.00513 0.00506 0.00103 D29 -3.13659 0.00000 0.00088 -0.00138 -0.00050 -3.13709 D30 1.00564 -0.00016 0.00068 -0.00256 -0.00188 1.00376 D31 -0.99993 0.00025 0.00073 0.00019 0.00093 -0.99900 D32 0.01266 -0.00001 0.00085 -0.00305 -0.00220 0.01046 D33 -2.12829 -0.00018 0.00065 -0.00423 -0.00358 -2.13187 D34 2.14933 0.00023 0.00070 -0.00147 -0.00077 2.14855 D35 -0.95232 -0.00013 -0.00199 -0.00053 -0.00253 -0.95485 D36 1.16111 -0.00009 -0.00227 0.00055 -0.00172 1.15939 D37 -3.07308 -0.00001 -0.00183 0.00031 -0.00152 -3.07460 D38 -3.10684 -0.00001 -0.00180 0.00076 -0.00106 -3.10790 D39 -0.99341 0.00003 -0.00209 0.00184 -0.00025 -0.99366 D40 1.05558 0.00011 -0.00164 0.00160 -0.00005 1.05554 D41 1.07905 -0.00027 -0.00267 -0.00237 -0.00506 1.07399 D42 -3.09071 -0.00023 -0.00296 -0.00129 -0.00425 -3.09496 D43 -1.04171 -0.00015 -0.00251 -0.00154 -0.00405 -1.04576 D44 0.94989 -0.00002 0.00007 -0.00012 -0.00005 0.94984 D45 3.08970 -0.00024 -0.00073 -0.00082 -0.00155 3.08815 D46 -1.07436 0.00002 -0.00007 0.00083 0.00077 -1.07359 D47 3.10846 -0.00004 -0.00046 -0.00057 -0.00105 3.10741 D48 -1.03492 -0.00026 -0.00127 -0.00127 -0.00254 -1.03746 D49 1.08421 0.00000 -0.00060 0.00038 -0.00022 1.08398 D50 -1.06821 0.00024 0.00034 0.00303 0.00335 -1.06486 D51 1.07160 0.00002 -0.00046 0.00232 0.00185 1.07345 D52 -3.09246 0.00028 0.00020 0.00398 0.00417 -3.08829 D53 -0.01129 -0.00002 0.00262 0.00121 0.00384 -0.00745 D54 -2.11128 0.00004 0.00268 0.00037 0.00304 -2.10824 D55 2.09901 0.00001 0.00278 -0.00025 0.00253 2.10153 D56 2.08501 -0.00004 0.00279 -0.00004 0.00277 2.08778 D57 -0.01497 0.00002 0.00284 -0.00088 0.00197 -0.01301 D58 -2.08788 0.00000 0.00295 -0.00150 0.00145 -2.08642 D59 -2.12437 -0.00006 0.00257 0.00088 0.00347 -2.12090 D60 2.05883 0.00000 0.00262 0.00004 0.00267 2.06149 D61 -0.01407 -0.00002 0.00273 -0.00058 0.00215 -0.01192 D62 0.00205 0.00002 0.00002 -0.00128 -0.00125 0.00079 D63 -2.11386 -0.00009 0.00071 -0.00433 -0.00362 -2.11747 D64 2.12807 -0.00006 0.00081 -0.00241 -0.00160 2.12648 D65 2.12371 0.00003 -0.00042 -0.00140 -0.00182 2.12189 D66 0.00780 -0.00008 0.00027 -0.00445 -0.00418 0.00362 D67 -2.03345 -0.00005 0.00037 -0.00253 -0.00216 -2.03561 D68 -2.11641 -0.00001 -0.00032 -0.00201 -0.00232 -2.11874 D69 2.05087 -0.00013 0.00038 -0.00506 -0.00468 2.04618 D70 0.00961 -0.00009 0.00047 -0.00314 -0.00267 0.00695 D71 -2.11237 -0.00010 -0.00180 0.00732 0.00553 -2.10684 D72 1.04178 0.00021 -0.00232 0.01584 0.01353 1.05531 D73 -0.03571 0.00013 -0.00161 0.00857 0.00695 -0.02876 D74 3.11845 0.00044 -0.00213 0.01709 0.01495 3.13339 D75 2.04034 -0.00009 -0.00152 0.00551 0.00400 2.04435 D76 -1.08869 0.00022 -0.00204 0.01404 0.01200 -1.07669 D77 2.09874 -0.00027 0.00064 -0.00365 -0.00301 2.09573 D78 -1.06826 -0.00031 0.00058 -0.00603 -0.00544 -1.07371 D79 0.01897 0.00004 0.00079 -0.00310 -0.00231 0.01667 D80 3.13516 0.00000 0.00074 -0.00548 -0.00474 3.13042 D81 -2.05835 0.00020 0.00118 0.00026 0.00143 -2.05692 D82 1.05783 0.00016 0.00112 -0.00212 -0.00100 1.05683 D83 -0.04262 0.00004 -0.00186 0.00870 0.00684 -0.03579 D84 3.11958 0.00007 -0.00182 0.01064 0.00881 3.12840 D85 0.04939 -0.00011 0.00220 -0.01093 -0.00872 0.04067 D86 -3.10237 -0.00036 0.00263 -0.01784 -0.01522 -3.11759 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.022795 0.001800 NO RMS Displacement 0.003553 0.001200 NO Predicted change in Energy=-3.485010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012118 1.222599 0.253660 2 6 0 1.369408 0.689020 0.000133 3 6 0 1.472245 -0.647579 0.098775 4 6 0 0.186118 -1.343071 0.441966 5 1 0 -0.058980 2.336721 0.172590 6 1 0 2.180700 1.380016 -0.245953 7 1 0 2.382394 -1.235193 -0.052118 8 1 0 0.310582 -2.451149 0.519981 9 6 0 -0.954896 0.546552 -0.754751 10 1 0 -0.677338 0.877650 -1.787704 11 1 0 -2.006554 0.877954 -0.563878 12 6 0 -0.842190 -0.970889 -0.638920 13 1 0 -0.520677 -1.412286 -1.615886 14 1 0 -1.834835 -1.416884 -0.376139 15 6 0 -0.464095 0.771011 1.649897 16 6 0 -0.346226 -0.768039 1.763722 17 1 0 -1.515174 1.114091 1.835084 18 1 0 -1.335608 -1.238090 2.005291 19 8 0 0.979406 0.239603 3.491829 20 6 0 0.586564 -0.980506 2.934331 21 6 0 0.420667 1.291633 2.760130 22 8 0 0.713489 2.414384 3.136070 23 8 0 1.024581 -1.979625 3.479758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502531 0.000000 3 C 2.392675 1.344173 0.000000 4 C 2.580198 2.392652 1.501869 0.000000 5 H 1.118050 2.187454 3.355018 3.697770 0.000000 6 H 2.254517 1.093723 2.175291 3.444821 2.471160 7 H 3.444987 2.175193 1.093814 2.253749 4.332363 8 H 3.697498 3.354402 2.186261 1.117772 4.814660 9 C 1.537128 2.447965 2.836453 2.510920 2.206203 10 H 2.174552 2.724172 3.241270 3.263217 2.520715 11 H 2.182871 3.427962 3.855957 3.279098 2.542328 12 C 2.509404 2.838107 2.450578 1.537613 3.494603 13 H 3.270544 3.255676 2.737988 2.176949 4.179338 14 H 3.268916 3.852737 3.428432 2.181512 4.188593 15 C 1.535478 2.467829 2.857935 2.520162 2.190434 16 C 2.520824 2.859487 2.468481 1.536585 3.500535 17 H 2.184457 3.445076 3.878521 3.297396 2.525710 18 H 3.297700 3.879629 3.444930 2.184183 4.215192 19 O 3.526349 3.542036 3.541582 3.526447 4.061219 20 C 3.521092 3.465498 2.989256 2.550234 4.364394 21 C 2.544495 2.980073 3.456757 3.517181 2.831542 22 O 3.202364 3.638847 4.379097 4.653469 3.063487 23 O 4.662263 4.398677 3.661392 3.215027 5.544575 6 7 8 9 10 6 H 0.000000 7 H 2.630128 0.000000 8 H 4.331492 2.469464 0.000000 9 C 3.284128 3.847832 3.494651 0.000000 10 H 3.285993 4.103453 4.169208 1.119668 0.000000 11 H 4.229213 4.897975 4.198428 1.119038 1.806810 12 C 3.849551 3.288181 2.205245 1.526023 2.182653 13 H 4.119600 3.302204 2.516377 2.183380 2.301711 14 H 4.895316 4.233559 2.544710 2.184655 2.932098 15 C 3.310601 3.876108 3.501307 2.464467 3.445859 16 C 3.877924 3.310721 2.193433 2.905397 3.928174 17 H 4.249814 4.926632 4.215900 2.709845 3.725918 18 H 4.928184 4.249291 2.527369 3.308734 4.392776 19 O 4.088358 4.086925 4.064400 4.676450 5.570042 20 C 4.269373 3.494102 2.840430 4.279875 5.229513 21 C 3.484546 4.259338 4.363347 3.847298 4.696785 22 O 3.828930 5.125348 5.538922 4.627179 5.342237 23 O 5.148274 3.856420 3.080975 5.313282 6.229502 11 12 13 14 15 11 H 0.000000 12 C 2.186228 0.000000 13 H 2.925705 1.119225 0.000000 14 H 2.308898 1.119513 1.806655 0.000000 15 C 2.700263 2.901010 3.928782 3.281864 0.000000 16 C 3.299046 2.461670 3.444886 2.686254 1.547748 17 H 2.460129 3.304655 4.390991 3.376022 1.121055 18 H 3.395356 2.703093 3.715828 2.439755 2.218631 19 O 5.076634 4.674034 5.573844 5.062122 2.399751 20 C 4.734512 3.848319 4.702860 4.124659 2.412771 21 C 4.136613 4.274033 5.229419 4.718001 1.512107 22 O 4.842403 5.303843 6.224761 5.788624 2.509200 23 O 5.805560 4.633130 5.354931 4.833309 3.623610 16 17 18 19 20 16 C 0.000000 17 H 2.216742 0.000000 18 H 1.121686 2.365157 0.000000 19 O 2.399791 3.119690 3.122925 0.000000 20 C 1.511808 3.164330 2.150398 1.397782 0.000000 21 C 2.413131 2.152838 3.170770 1.397977 2.284837 22 O 3.624106 2.889682 4.337974 2.219673 3.403246 23 O 2.508352 4.327400 2.880003 2.219721 1.219668 21 22 23 21 C 0.000000 22 O 1.219690 0.000000 23 O 3.403484 4.418395 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 -1.077657 -1.287340 0.080941 2 6 0 -0.996225 -0.679301 1.452530 3 6 0 -0.991778 0.664833 1.461715 4 6 0 -1.069895 1.292778 0.099660 5 1 0 -1.069806 -2.404977 0.110298 6 1 0 -0.953099 -1.328563 2.331637 7 1 0 -0.943471 1.301484 2.349843 8 1 0 -1.059269 2.409540 0.145970 9 6 0 -2.358021 -0.752462 -0.580373 10 1 0 -3.244876 -1.137199 -0.015465 11 1 0 -2.428635 -1.141070 -1.627389 12 6 0 -2.350375 0.773532 -0.574883 13 1 0 -3.239805 1.164503 -0.019257 14 1 0 -2.404675 1.167696 -1.621303 15 6 0 0.100083 -0.768571 -0.756615 16 6 0 0.105290 0.779135 -0.746628 17 1 0 0.025203 -1.169169 -1.800970 18 1 0 0.029403 1.195932 -1.785233 19 8 0 2.208130 -0.007365 0.101002 20 6 0 1.460208 1.139336 -0.180925 21 6 0 1.448797 -1.145467 -0.186186 22 8 0 1.987101 -2.215290 0.044795 23 8 0 2.013077 2.203028 0.043759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075598 0.8807893 0.6588050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0900254188 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 0.000439 -0.000880 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160155736490 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9966 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 -0.000186319 -0.000213834 -0.000247711 2 6 0.000262970 -0.000212576 0.000033401 3 6 0.000367033 0.000336635 -0.000206143 4 6 -0.000720448 0.000518355 0.000254436 5 1 0.000078264 0.000027957 -0.000154762 6 1 -0.000042072 -0.000010956 0.000052560 7 1 -0.000057823 0.000044171 0.000005226 8 1 0.000029892 -0.000129068 0.000135976 9 6 0.000326289 0.000325807 -0.000113180 10 1 -0.000106310 -0.000008421 0.000137859 11 1 -0.000065981 -0.000130727 0.000107019 12 6 -0.000148887 -0.000352035 0.000221396 13 1 0.000144132 0.000043687 0.000089666 14 1 0.000022239 0.000024066 -0.000110225 15 6 0.000348678 0.000491980 0.000462451 16 6 0.000201307 -0.000783867 0.000274428 17 1 -0.000099849 0.000066026 -0.000032947 18 1 0.000052534 0.000229710 -0.000138271 19 8 0.000210954 0.000072755 -0.000002467 20 6 -0.000310365 -0.000021717 -0.000638559 21 6 -0.000180290 -0.000247180 -0.000459718 22 8 -0.000236537 0.000112871 0.000195264 23 8 0.000110591 -0.000183638 0.000134302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783867 RMS 0.000253464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523883 RMS 0.000105345 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -3.64D-05 DEPred=-3.49D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 4.0363D+00 1.3246D-01 Trust test= 1.04D+00 RLast= 4.42D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00346 0.00777 0.01134 0.01966 0.02163 Eigenvalues --- 0.02323 0.02628 0.02736 0.02825 0.02981 Eigenvalues --- 0.03389 0.03807 0.04374 0.04569 0.04627 Eigenvalues --- 0.04749 0.04969 0.05023 0.05205 0.05513 Eigenvalues --- 0.06138 0.06546 0.07497 0.07796 0.07867 Eigenvalues --- 0.07969 0.08608 0.08977 0.09491 0.10802 Eigenvalues --- 0.12496 0.14100 0.15904 0.15994 0.16806 Eigenvalues --- 0.17103 0.18218 0.23004 0.24068 0.24949 Eigenvalues --- 0.25312 0.28132 0.29674 0.30990 0.31135 Eigenvalues --- 0.31272 0.32926 0.33489 0.33612 0.33688 Eigenvalues --- 0.33938 0.34681 0.36081 0.37254 0.41950 Eigenvalues --- 0.42125 0.45962 0.49668 0.53510 0.55701 Eigenvalues --- 0.61636 0.96970 1.00544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.14244854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14559 -0.07967 -0.12823 0.02997 0.03233 Iteration 1 RMS(Cart)= 0.00274806 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83937 0.00015 0.00016 -0.00016 0.00000 2.83937 R2 2.11281 0.00004 -0.00011 0.00003 -0.00008 2.11273 R3 2.90475 -0.00020 0.00035 -0.00002 0.00033 2.90508 R4 2.90163 0.00016 0.00034 -0.00073 -0.00039 2.90125 R5 2.54012 -0.00024 0.00045 -0.00114 -0.00070 2.53942 R6 2.06684 -0.00005 0.00005 -0.00023 -0.00018 2.06666 R7 2.83812 0.00041 0.00022 -0.00012 0.00009 2.83821 R8 2.06701 -0.00007 0.00008 -0.00025 -0.00017 2.06684 R9 2.11228 0.00014 -0.00020 0.00042 0.00022 2.11250 R10 2.90567 -0.00022 0.00006 -0.00062 -0.00056 2.90511 R11 2.90372 -0.00052 -0.00040 -0.00153 -0.00192 2.90180 R12 2.11587 -0.00016 0.00020 -0.00056 -0.00036 2.11550 R13 2.11467 0.00004 0.00007 0.00016 0.00023 2.11491 R14 2.88377 0.00009 -0.00071 0.00026 -0.00046 2.88331 R15 2.11503 -0.00005 0.00004 -0.00022 -0.00017 2.11485 R16 2.11557 -0.00006 -0.00006 -0.00002 -0.00009 2.11549 R17 2.92482 0.00024 0.00103 0.00146 0.00251 2.92733 R18 2.11849 0.00011 0.00065 -0.00026 0.00040 2.11889 R19 2.85747 -0.00046 -0.00058 -0.00095 -0.00152 2.85594 R20 2.11968 -0.00017 0.00048 -0.00075 -0.00027 2.11941 R21 2.85690 -0.00043 -0.00073 -0.00091 -0.00165 2.85526 R22 2.64142 0.00018 -0.00011 0.00066 0.00054 2.64196 R23 2.64179 0.00010 -0.00020 0.00042 0.00022 2.64202 R24 2.30484 0.00025 0.00005 0.00012 0.00017 2.30500 R25 2.30488 0.00011 0.00004 -0.00004 -0.00001 2.30487 A1 1.96078 -0.00005 -0.00107 -0.00017 -0.00125 1.95953 A2 1.87241 0.00005 0.00048 0.00062 0.00113 1.87354 A3 1.89615 -0.00003 0.00001 -0.00002 -0.00002 1.89612 A4 1.94442 -0.00002 0.00053 -0.00030 0.00021 1.94462 A5 1.92481 0.00008 0.00098 0.00003 0.00102 1.92583 A6 1.86153 -0.00002 -0.00093 -0.00015 -0.00108 1.86045 A7 1.99444 -0.00003 0.00003 -0.00007 -0.00002 1.99442 A8 2.08937 -0.00001 -0.00009 0.00005 -0.00004 2.08932 A9 2.19936 0.00004 0.00005 0.00001 0.00006 2.19942 A10 1.99515 0.00000 -0.00002 -0.00005 -0.00005 1.99510 A11 2.19904 0.00000 0.00001 -0.00023 -0.00022 2.19882 A12 2.08898 0.00001 0.00000 0.00028 0.00027 2.08925 A13 1.96023 0.00002 -0.00102 0.00010 -0.00093 1.95930 A14 1.87546 -0.00003 -0.00050 -0.00007 -0.00055 1.87492 A15 1.89647 0.00005 0.00022 -0.00010 0.00010 1.89657 A16 1.94280 -0.00001 0.00136 -0.00076 0.00059 1.94339 A17 1.92786 -0.00013 -0.00027 -0.00045 -0.00070 1.92716 A18 1.85710 0.00011 0.00024 0.00137 0.00162 1.85872 A19 1.89983 -0.00005 0.00023 0.00031 0.00053 1.90036 A20 1.91161 0.00008 -0.00041 0.00023 -0.00021 1.91141 A21 1.92010 0.00001 0.00035 -0.00021 0.00021 1.92032 A22 1.87837 0.00002 0.00038 -0.00002 0.00036 1.87874 A23 1.92385 0.00005 0.00039 0.00046 0.00085 1.92470 A24 1.92938 -0.00011 -0.00094 -0.00075 -0.00172 1.92766 A25 1.92137 -0.00002 -0.00002 -0.00036 -0.00031 1.92107 A26 1.90291 -0.00005 -0.00041 -0.00105 -0.00148 1.90143 A27 1.90874 0.00004 0.00001 0.00105 0.00104 1.90978 A28 1.92529 0.00000 -0.00008 -0.00034 -0.00043 1.92487 A29 1.92674 0.00001 -0.00009 0.00059 0.00047 1.92721 A30 1.87810 0.00002 0.00058 0.00011 0.00070 1.87880 A31 1.91443 -0.00008 -0.00033 -0.00039 -0.00070 1.91372 A32 1.91366 0.00006 0.00009 -0.00034 -0.00023 1.91343 A33 1.97594 0.00005 0.00193 0.00038 0.00230 1.97824 A34 1.94289 -0.00003 -0.00151 0.00045 -0.00106 1.94183 A35 1.81709 0.00002 -0.00006 -0.00007 -0.00012 1.81697 A36 1.89858 -0.00002 -0.00023 0.00001 -0.00021 1.89837 A37 1.91266 0.00001 0.00017 -0.00043 -0.00024 1.91243 A38 1.91135 0.00000 0.00036 0.00060 0.00097 1.91232 A39 1.98199 -0.00009 0.00096 -0.00186 -0.00091 1.98108 A40 1.94482 -0.00006 -0.00136 -0.00022 -0.00158 1.94324 A41 1.81696 0.00005 -0.00029 0.00025 -0.00004 1.81692 A42 1.89502 0.00008 0.00005 0.00162 0.00168 1.89670 A43 1.91325 0.00000 0.00001 0.00039 0.00043 1.91368 A44 1.93859 -0.00006 0.00022 -0.00035 -0.00011 1.93849 A45 2.32262 0.00008 0.00001 0.00003 0.00004 2.32266 A46 2.02167 -0.00001 -0.00025 0.00031 0.00006 2.02173 A47 1.93805 -0.00001 0.00000 0.00000 0.00003 1.93808 A48 2.32364 -0.00004 0.00000 -0.00056 -0.00057 2.32307 A49 2.02133 0.00005 -0.00003 0.00053 0.00048 2.02181 D1 3.13252 0.00005 0.00021 0.00028 0.00048 3.13300 D2 -0.01542 0.00003 0.00071 -0.00044 0.00026 -0.01516 D3 -1.00806 0.00002 0.00051 0.00022 0.00072 -1.00734 D4 2.12718 0.00001 0.00101 -0.00050 0.00050 2.12768 D5 0.99814 0.00001 -0.00033 0.00036 0.00003 0.99817 D6 -2.14981 -0.00001 0.00016 -0.00036 -0.00019 -2.14999 D7 -1.14339 -0.00001 -0.00340 -0.00202 -0.00541 -1.14880 D8 3.09041 -0.00005 -0.00375 -0.00231 -0.00604 3.08437 D9 0.96634 0.00003 -0.00253 -0.00139 -0.00391 0.96243 D10 1.00932 -0.00005 -0.00408 -0.00201 -0.00609 1.00323 D11 -1.04008 -0.00010 -0.00443 -0.00229 -0.00671 -1.04678 D12 3.11904 -0.00002 -0.00321 -0.00137 -0.00458 3.11446 D13 3.11062 0.00002 -0.00317 -0.00223 -0.00540 3.10521 D14 1.06122 -0.00003 -0.00352 -0.00251 -0.00603 1.05520 D15 -1.06285 0.00005 -0.00230 -0.00160 -0.00389 -1.06674 D16 -0.95071 -0.00006 -0.00064 0.00006 -0.00059 -0.95130 D17 -3.08926 -0.00001 0.00139 -0.00003 0.00134 -3.08792 D18 1.07037 -0.00006 0.00024 -0.00006 0.00020 1.07057 D19 -3.10678 -0.00003 0.00006 0.00027 0.00033 -3.10645 D20 1.03786 0.00003 0.00209 0.00018 0.00226 1.04012 D21 -1.08570 -0.00002 0.00095 0.00015 0.00112 -1.08458 D22 1.06256 -0.00004 -0.00056 0.00070 0.00016 1.06272 D23 -1.07599 0.00002 0.00147 0.00061 0.00209 -1.07390 D24 3.08364 -0.00003 0.00033 0.00059 0.00094 3.08458 D25 0.00061 -0.00004 0.00069 0.00003 0.00072 0.00133 D26 3.13581 -0.00003 0.00049 0.00066 0.00116 3.13696 D27 -3.13416 -0.00002 0.00015 0.00081 0.00095 -3.13321 D28 0.00103 -0.00002 -0.00005 0.00144 0.00139 0.00242 D29 -3.13709 0.00003 0.00056 -0.00030 0.00026 -3.13684 D30 1.00376 0.00005 -0.00017 0.00064 0.00049 1.00425 D31 -0.99900 -0.00009 -0.00029 -0.00087 -0.00117 -1.00017 D32 0.01046 0.00002 0.00074 -0.00089 -0.00015 0.01031 D33 -2.13187 0.00004 0.00001 0.00005 0.00008 -2.13179 D34 2.14855 -0.00010 -0.00011 -0.00146 -0.00158 2.14698 D35 -0.95485 0.00000 -0.00213 -0.00154 -0.00368 -0.95853 D36 1.15939 -0.00005 -0.00249 -0.00285 -0.00534 1.15405 D37 -3.07460 -0.00003 -0.00202 -0.00272 -0.00475 -3.07935 D38 -3.10790 0.00000 -0.00138 -0.00113 -0.00253 -3.11043 D39 -0.99366 -0.00004 -0.00173 -0.00245 -0.00419 -0.99784 D40 1.05554 -0.00003 -0.00127 -0.00232 -0.00360 1.05194 D41 1.07399 0.00009 -0.00201 -0.00101 -0.00303 1.07096 D42 -3.09496 0.00005 -0.00236 -0.00232 -0.00468 -3.09964 D43 -1.04576 0.00007 -0.00189 -0.00219 -0.00409 -1.04985 D44 0.94984 0.00001 -0.00076 0.00083 0.00007 0.94991 D45 3.08815 -0.00005 -0.00210 0.00067 -0.00142 3.08673 D46 -1.07359 -0.00001 -0.00110 0.00192 0.00082 -1.07277 D47 3.10741 -0.00002 -0.00206 0.00059 -0.00148 3.10594 D48 -1.03746 -0.00008 -0.00340 0.00043 -0.00297 -1.04043 D49 1.08398 -0.00004 -0.00240 0.00169 -0.00072 1.08326 D50 -1.06486 -0.00004 -0.00041 0.00026 -0.00018 -1.06503 D51 1.07345 -0.00010 -0.00175 0.00009 -0.00167 1.07178 D52 -3.08829 -0.00005 -0.00075 0.00135 0.00058 -3.08771 D53 -0.00745 0.00004 0.00318 0.00193 0.00511 -0.00234 D54 -2.10824 0.00011 0.00374 0.00368 0.00741 -2.10082 D55 2.10153 0.00008 0.00313 0.00338 0.00652 2.10805 D56 2.08778 0.00001 0.00395 0.00247 0.00644 2.09422 D57 -0.01301 0.00008 0.00451 0.00423 0.00874 -0.00426 D58 -2.08642 0.00006 0.00390 0.00393 0.00785 -2.07858 D59 -2.12090 0.00000 0.00408 0.00227 0.00635 -2.11456 D60 2.06149 0.00007 0.00464 0.00403 0.00865 2.07014 D61 -0.01192 0.00004 0.00403 0.00373 0.00775 -0.00417 D62 0.00079 0.00000 0.00106 -0.00054 0.00052 0.00131 D63 -2.11747 0.00003 0.00137 -0.00086 0.00050 -2.11698 D64 2.12648 -0.00007 0.00211 -0.00280 -0.00070 2.12578 D65 2.12189 0.00000 -0.00001 -0.00094 -0.00094 2.12095 D66 0.00362 0.00002 0.00030 -0.00126 -0.00097 0.00266 D67 -2.03561 -0.00008 0.00105 -0.00320 -0.00216 -2.03777 D68 -2.11874 -0.00003 -0.00102 -0.00075 -0.00176 -2.12050 D69 2.04618 0.00000 -0.00071 -0.00107 -0.00179 2.04439 D70 0.00695 -0.00011 0.00004 -0.00301 -0.00298 0.00397 D71 -2.10684 0.00017 -0.00071 0.00572 0.00500 -2.10184 D72 1.05531 0.00020 0.00176 0.00707 0.00882 1.06413 D73 -0.02876 0.00012 -0.00011 0.00540 0.00529 -0.02347 D74 3.13339 0.00014 0.00235 0.00675 0.00911 -3.14069 D75 2.04435 0.00008 -0.00199 0.00588 0.00390 2.04824 D76 -1.07669 0.00010 0.00048 0.00724 0.00772 -1.06898 D77 2.09573 0.00007 0.00059 -0.00149 -0.00089 2.09484 D78 -1.07371 0.00001 0.00022 -0.00183 -0.00160 -1.07530 D79 0.01667 0.00007 0.00005 -0.00015 -0.00010 0.01657 D80 3.13042 0.00001 -0.00031 -0.00049 -0.00081 3.12961 D81 -2.05692 0.00007 0.00175 -0.00079 0.00096 -2.05596 D82 1.05683 0.00001 0.00139 -0.00113 0.00025 1.05708 D83 -0.03579 0.00000 -0.00013 0.00360 0.00348 -0.03231 D84 3.12840 0.00005 0.00017 0.00388 0.00405 3.13245 D85 0.04067 -0.00008 0.00015 -0.00572 -0.00557 0.03510 D86 -3.11759 -0.00010 -0.00184 -0.00683 -0.00868 -3.12627 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.012347 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-8.576394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010797 1.222549 0.252749 2 6 0 1.370210 0.687575 -0.000665 3 6 0 1.471935 -0.648639 0.099317 4 6 0 0.185054 -1.342740 0.442705 5 1 0 -0.055509 2.336576 0.169750 6 1 0 2.181844 1.377609 -0.247910 7 1 0 2.381814 -1.236828 -0.050289 8 1 0 0.309640 -2.450837 0.521923 9 6 0 -0.956069 0.546248 -0.753417 10 1 0 -0.683612 0.879403 -1.786860 11 1 0 -2.007815 0.874740 -0.557348 12 6 0 -0.841534 -0.970959 -0.639532 13 1 0 -0.515215 -1.409833 -1.615935 14 1 0 -1.834137 -1.419276 -0.380771 15 6 0 -0.462585 0.772871 1.649439 16 6 0 -0.346244 -0.767600 1.763653 17 1 0 -1.514019 1.115953 1.833882 18 1 0 -1.336733 -1.234882 2.005388 19 8 0 0.982302 0.239531 3.488999 20 6 0 0.587267 -0.980632 2.932456 21 6 0 0.420368 1.292289 2.760577 22 8 0 0.706955 2.414929 3.141607 23 8 0 1.024344 -1.980123 3.478151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502530 0.000000 3 C 2.392358 1.343804 0.000000 4 C 2.579757 2.392352 1.501917 0.000000 5 H 1.118009 2.186531 3.354034 3.697261 0.000000 6 H 2.254413 1.093630 2.174906 3.444476 2.469778 7 H 3.444555 2.174657 1.093723 2.253890 4.331071 8 H 3.697147 3.353734 2.185736 1.117889 4.814216 9 C 1.537300 2.449119 2.837272 2.510208 2.206473 10 H 2.174955 2.728640 3.246376 3.265495 2.519164 11 H 2.182958 3.428699 3.854938 3.275056 2.545022 12 C 2.509535 2.837375 2.449883 1.537316 3.494647 13 H 3.267392 3.250084 2.733179 2.175517 4.175593 14 H 3.271873 3.853718 3.428480 2.181995 4.192018 15 C 1.535274 2.467641 2.857610 2.520209 2.190972 16 C 2.521121 2.859469 2.467780 1.535567 3.501565 17 H 2.184266 3.444973 3.877940 3.296573 2.527153 18 H 3.296789 3.879127 3.444619 2.183906 4.215022 19 O 3.525037 3.539628 3.538153 3.524073 4.061041 20 C 3.520301 3.463974 2.986559 2.547893 4.364581 21 C 2.545579 2.982002 3.457643 3.517283 2.833615 22 O 3.206624 3.646578 4.384765 4.655806 3.069107 23 O 4.661743 4.397544 3.659195 3.213192 5.544861 6 7 8 9 10 6 H 0.000000 7 H 2.629510 0.000000 8 H 4.330679 2.468836 0.000000 9 C 3.285300 3.849054 3.494428 0.000000 10 H 3.290503 4.109860 4.172233 1.119477 0.000000 11 H 4.231060 4.897415 4.194625 1.119160 1.806996 12 C 3.848370 3.287533 2.205498 1.525780 2.182920 13 H 4.112839 3.297568 2.516845 2.182783 2.301777 14 H 4.895745 4.232819 2.544554 2.184755 2.929970 15 C 3.310384 3.875380 3.501416 2.463453 3.445047 16 C 3.878084 3.309511 2.192113 2.904087 3.928431 17 H 4.249908 4.925768 4.215324 2.707395 3.722270 18 H 4.927762 4.248930 2.527797 3.305803 4.390662 19 O 4.086393 4.082257 4.061292 4.674340 5.569505 20 C 4.268338 3.490388 2.837120 4.277723 5.229417 21 C 3.487273 4.259656 4.362891 3.846988 4.697704 22 O 3.839291 5.131148 5.540422 4.629128 5.346148 23 O 5.147592 3.852934 3.077606 5.311380 6.230116 11 12 13 14 15 11 H 0.000000 12 C 2.184849 0.000000 13 H 2.927069 1.119132 0.000000 14 H 2.307348 1.119467 1.807007 0.000000 15 C 2.695926 2.902401 3.928057 3.287616 0.000000 16 C 3.293196 2.462106 3.444216 2.690178 1.549075 17 H 2.453568 3.305331 4.390722 3.381501 1.121266 18 H 3.386513 2.703790 3.717456 2.444415 2.218537 19 O 5.071214 4.672947 5.569857 5.065480 2.399194 20 C 4.728169 3.847164 4.699739 4.127115 2.413109 21 C 4.132680 4.274977 5.227871 4.722652 1.511301 22 O 4.839878 5.306511 6.225488 5.793567 2.508135 23 O 5.799093 4.631979 5.352120 4.834950 3.624104 16 17 18 19 20 16 C 0.000000 17 H 2.217296 0.000000 18 H 1.121542 2.363741 0.000000 19 O 2.399202 3.120761 3.122967 0.000000 20 C 1.510936 3.165113 2.150785 1.398067 0.000000 21 C 2.413441 2.152141 3.169276 1.398094 2.285513 22 O 3.624428 2.886209 4.334602 2.220102 3.404101 23 O 2.507634 4.328117 2.880816 2.220079 1.219755 21 22 23 21 C 0.000000 22 O 1.219687 0.000000 23 O 3.404171 4.419330 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 -1.076500 -1.288476 0.084586 2 6 0 -0.996335 -0.676608 1.454545 3 6 0 -0.992590 0.667180 1.459993 4 6 0 -1.071069 1.291250 0.096126 5 1 0 -1.068505 -2.405943 0.118464 6 1 0 -0.953699 -1.323397 2.335381 7 1 0 -0.944204 1.306072 2.346393 8 1 0 -1.060699 2.408217 0.140298 9 6 0 -2.355926 -0.756142 -0.580983 10 1 0 -3.244081 -1.143484 -0.020291 11 1 0 -2.421085 -1.143381 -1.628990 12 6 0 -2.351588 0.769623 -0.575826 13 1 0 -3.239596 1.158286 -0.016506 14 1 0 -2.410188 1.163930 -1.621911 15 6 0 0.101436 -0.771501 -0.753429 16 6 0 0.104495 0.777560 -0.747757 17 1 0 0.026514 -1.174079 -1.797246 18 1 0 0.028437 1.189643 -1.788074 19 8 0 2.206223 -0.004268 0.105268 20 6 0 1.457224 1.140953 -0.181191 21 6 0 1.450768 -1.144549 -0.184069 22 8 0 1.993580 -2.213243 0.041502 23 8 0 2.008648 2.206062 0.040795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073136 0.8809235 0.6588102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1029643257 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000664 0.000066 -0.000719 Ang= 0.11 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) = -0.160166528190 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9966 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 -0.000154309 -0.000146898 -0.000288083 2 6 0.000114031 0.000171436 -0.000081080 3 6 0.000512418 -0.000017796 -0.000180477 4 6 -0.000419152 0.000016351 -0.000004408 5 1 -0.000045495 0.000053378 -0.000107344 6 1 0.000015700 0.000050160 0.000060577 7 1 -0.000020725 -0.000038816 -0.000029772 8 1 -0.000031417 -0.000152794 0.000050364 9 6 0.000212319 0.000486847 0.000015192 10 1 -0.000059119 -0.000015949 0.000080421 11 1 -0.000017559 0.000016262 0.000046061 12 6 -0.000029431 -0.000440282 0.000147036 13 1 0.000045399 -0.000044003 -0.000048379 14 1 0.000057185 0.000030035 -0.000082783 15 6 -0.000102488 -0.000266731 0.000337618 16 6 -0.000264215 0.000230672 0.000128048 17 1 -0.000008780 0.000062644 -0.000044647 18 1 0.000037921 0.000109916 -0.000083451 19 8 0.000175666 0.000021185 0.000074824 20 6 -0.000051382 0.000086134 -0.000049692 21 6 -0.000080924 -0.000322171 -0.000198852 22 8 -0.000010563 0.000093124 0.000190350 23 8 0.000124921 0.000017295 0.000068477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512418 RMS 0.000164041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458256 RMS 0.000079907 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.08D-05 DEPred=-8.58D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 4.0363D+00 1.1363D-01 Trust test= 1.26D+00 RLast= 3.79D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00318 0.00569 0.01063 0.01942 0.02085 Eigenvalues --- 0.02319 0.02614 0.02688 0.02850 0.03006 Eigenvalues --- 0.03371 0.03805 0.04419 0.04543 0.04639 Eigenvalues --- 0.04645 0.04963 0.05024 0.05214 0.05492 Eigenvalues --- 0.06141 0.06537 0.07489 0.07792 0.07944 Eigenvalues --- 0.08046 0.08583 0.09003 0.09564 0.10767 Eigenvalues --- 0.12444 0.15715 0.15992 0.16368 0.16991 Eigenvalues --- 0.17852 0.18443 0.23063 0.24913 0.25170 Eigenvalues --- 0.25816 0.28250 0.29740 0.31060 0.31152 Eigenvalues --- 0.31313 0.33260 0.33530 0.33680 0.33761 Eigenvalues --- 0.34130 0.34637 0.35855 0.39719 0.41959 Eigenvalues --- 0.42041 0.46568 0.49830 0.54253 0.55943 Eigenvalues --- 0.60523 0.97088 1.00296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.18328043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07415 0.06716 -0.11189 -0.07536 0.04594 Iteration 1 RMS(Cart)= 0.00203230 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83937 0.00018 0.00016 0.00039 0.00055 2.83992 R2 2.11273 0.00006 -0.00003 0.00015 0.00012 2.11285 R3 2.90508 -0.00024 0.00004 -0.00112 -0.00108 2.90400 R4 2.90125 0.00034 0.00023 0.00159 0.00183 2.90307 R5 2.53942 0.00018 0.00045 0.00009 0.00053 2.53995 R6 2.06666 0.00003 -0.00002 0.00007 0.00005 2.06671 R7 2.83821 0.00046 0.00010 0.00091 0.00101 2.83922 R8 2.06684 0.00001 0.00000 0.00002 0.00002 2.06686 R9 2.11250 0.00015 -0.00005 0.00061 0.00056 2.11306 R10 2.90511 -0.00008 -0.00033 0.00007 -0.00026 2.90485 R11 2.90180 0.00016 -0.00010 0.00164 0.00154 2.90335 R12 2.11550 -0.00009 0.00012 -0.00051 -0.00039 2.11511 R13 2.11491 0.00003 0.00018 -0.00012 0.00006 2.11496 R14 2.88331 0.00036 -0.00035 0.00086 0.00051 2.88382 R15 2.11485 0.00007 -0.00005 0.00015 0.00010 2.11495 R16 2.11549 -0.00008 -0.00006 -0.00023 -0.00029 2.11520 R17 2.92733 -0.00021 0.00058 -0.00146 -0.00087 2.92645 R18 2.11889 0.00002 0.00031 0.00007 0.00039 2.11927 R19 2.85594 -0.00001 -0.00035 0.00038 0.00003 2.85597 R20 2.11941 -0.00010 0.00016 -0.00030 -0.00013 2.11927 R21 2.85526 0.00014 -0.00047 0.00056 0.00009 2.85534 R22 2.64196 -0.00007 0.00001 -0.00010 -0.00009 2.64187 R23 2.64202 -0.00005 -0.00006 -0.00016 -0.00022 2.64179 R24 2.30500 0.00006 0.00011 0.00012 0.00023 2.30524 R25 2.30487 0.00014 0.00010 0.00015 0.00025 2.30512 A1 1.95953 -0.00005 -0.00058 -0.00015 -0.00073 1.95880 A2 1.87354 0.00005 0.00004 0.00087 0.00092 1.87445 A3 1.89612 0.00002 0.00008 0.00035 0.00042 1.89655 A4 1.94462 -0.00005 0.00034 -0.00082 -0.00048 1.94414 A5 1.92583 0.00005 0.00058 -0.00013 0.00045 1.92628 A6 1.86045 -0.00002 -0.00048 -0.00006 -0.00054 1.85991 A7 1.99442 0.00000 0.00006 -0.00030 -0.00023 1.99419 A8 2.08932 -0.00003 -0.00011 0.00002 -0.00009 2.08923 A9 2.19942 0.00004 0.00004 0.00028 0.00032 2.19974 A10 1.99510 -0.00011 0.00003 -0.00067 -0.00064 1.99446 A11 2.19882 0.00009 0.00000 0.00039 0.00039 2.19921 A12 2.08925 0.00002 -0.00003 0.00028 0.00025 2.08951 A13 1.95930 0.00000 -0.00043 0.00002 -0.00041 1.95889 A14 1.87492 0.00000 -0.00064 0.00019 -0.00045 1.87447 A15 1.89657 0.00003 0.00018 0.00005 0.00023 1.89680 A16 1.94339 -0.00002 0.00075 -0.00076 -0.00002 1.94337 A17 1.92716 -0.00002 0.00002 -0.00060 -0.00059 1.92657 A18 1.85872 0.00001 0.00013 0.00119 0.00133 1.86005 A19 1.90036 -0.00001 0.00006 0.00050 0.00056 1.90091 A20 1.91141 -0.00001 -0.00015 -0.00009 -0.00025 1.91115 A21 1.92032 0.00003 0.00009 0.00016 0.00026 1.92057 A22 1.87874 0.00000 0.00016 0.00008 0.00024 1.87898 A23 1.92470 0.00003 0.00021 0.00024 0.00045 1.92514 A24 1.92766 -0.00003 -0.00036 -0.00087 -0.00123 1.92643 A25 1.92107 -0.00006 0.00035 -0.00103 -0.00067 1.92040 A26 1.90143 0.00001 -0.00046 -0.00010 -0.00057 1.90086 A27 1.90978 0.00004 -0.00005 0.00105 0.00099 1.91077 A28 1.92487 0.00006 -0.00009 -0.00006 -0.00015 1.92472 A29 1.92721 -0.00002 -0.00007 0.00017 0.00010 1.92732 A30 1.87880 -0.00002 0.00031 0.00001 0.00032 1.87913 A31 1.91372 0.00001 -0.00010 -0.00031 -0.00040 1.91332 A32 1.91343 -0.00001 0.00035 -0.00099 -0.00064 1.91279 A33 1.97824 0.00002 0.00070 0.00073 0.00142 1.97966 A34 1.94183 0.00000 -0.00101 0.00097 -0.00005 1.94178 A35 1.81697 -0.00003 -0.00001 -0.00012 -0.00013 1.81684 A36 1.89837 0.00002 0.00001 -0.00018 -0.00017 1.89820 A37 1.91243 0.00006 0.00015 -0.00025 -0.00009 1.91234 A38 1.91232 -0.00003 0.00073 -0.00052 0.00020 1.91253 A39 1.98108 -0.00004 -0.00023 -0.00028 -0.00052 1.98056 A40 1.94324 -0.00004 -0.00090 0.00001 -0.00089 1.94235 A41 1.81692 -0.00001 -0.00012 0.00018 0.00006 1.81698 A42 1.89670 0.00007 0.00029 0.00091 0.00120 1.89790 A43 1.91368 -0.00013 0.00004 -0.00057 -0.00052 1.91316 A44 1.93849 0.00005 0.00011 0.00015 0.00026 1.93874 A45 2.32266 0.00011 -0.00001 0.00044 0.00043 2.32308 A46 2.02173 -0.00016 -0.00010 -0.00057 -0.00067 2.02106 A47 1.93808 0.00012 0.00000 0.00048 0.00047 1.93855 A48 2.32307 0.00005 -0.00010 0.00005 -0.00006 2.32301 A49 2.02181 -0.00017 0.00009 -0.00055 -0.00047 2.02134 D1 3.13300 0.00003 -0.00002 0.00072 0.00069 3.13369 D2 -0.01516 0.00005 0.00019 0.00069 0.00088 -0.01428 D3 -1.00734 -0.00003 0.00007 0.00019 0.00026 -1.00709 D4 2.12768 -0.00001 0.00029 0.00016 0.00044 2.12812 D5 0.99817 -0.00002 -0.00044 0.00074 0.00031 0.99848 D6 -2.14999 0.00000 -0.00022 0.00071 0.00049 -2.14950 D7 -1.14880 0.00003 -0.00178 -0.00132 -0.00310 -1.15190 D8 3.08437 0.00004 -0.00192 -0.00165 -0.00357 3.08080 D9 0.96243 0.00007 -0.00143 -0.00061 -0.00205 0.96039 D10 1.00323 -0.00002 -0.00226 -0.00144 -0.00370 0.99953 D11 -1.04678 -0.00001 -0.00239 -0.00177 -0.00417 -1.05095 D12 3.11446 0.00002 -0.00191 -0.00073 -0.00264 3.11182 D13 3.10521 -0.00001 -0.00165 -0.00211 -0.00377 3.10144 D14 1.05520 0.00001 -0.00179 -0.00245 -0.00424 1.05096 D15 -1.06674 0.00004 -0.00130 -0.00141 -0.00271 -1.06945 D16 -0.95130 -0.00005 -0.00024 0.00001 -0.00023 -0.95153 D17 -3.08792 -0.00004 0.00086 -0.00036 0.00050 -3.08741 D18 1.07057 -0.00006 0.00011 0.00010 0.00021 1.07078 D19 -3.10645 -0.00003 0.00006 0.00005 0.00010 -3.10635 D20 1.04012 -0.00003 0.00116 -0.00032 0.00083 1.04095 D21 -1.08458 -0.00005 0.00041 0.00014 0.00054 -1.08404 D22 1.06272 0.00001 -0.00040 0.00116 0.00076 1.06348 D23 -1.07390 0.00001 0.00070 0.00079 0.00150 -1.07240 D24 3.08458 -0.00001 -0.00005 0.00125 0.00121 3.08579 D25 0.00133 -0.00003 0.00052 -0.00047 0.00005 0.00137 D26 3.13696 0.00000 0.00056 -0.00010 0.00046 3.13743 D27 -3.13321 -0.00005 0.00028 -0.00043 -0.00015 -3.13336 D28 0.00242 -0.00002 0.00033 -0.00006 0.00027 0.00269 D29 -3.13684 0.00003 0.00006 0.00037 0.00042 -3.13641 D30 1.00425 0.00006 -0.00017 0.00118 0.00101 1.00527 D31 -1.00017 0.00003 -0.00008 -0.00034 -0.00043 -1.00059 D32 0.01031 0.00001 0.00001 0.00002 0.00003 0.01034 D33 -2.13179 0.00003 -0.00021 0.00083 0.00062 -2.13117 D34 2.14698 0.00001 -0.00013 -0.00069 -0.00082 2.14616 D35 -0.95853 -0.00006 -0.00140 -0.00167 -0.00307 -0.96161 D36 1.15405 -0.00002 -0.00158 -0.00246 -0.00404 1.15001 D37 -3.07935 -0.00002 -0.00151 -0.00190 -0.00341 -3.08276 D38 -3.11043 -0.00005 -0.00091 -0.00134 -0.00225 -3.11268 D39 -0.99784 -0.00001 -0.00109 -0.00213 -0.00322 -1.00106 D40 1.05194 -0.00001 -0.00101 -0.00158 -0.00259 1.04935 D41 1.07096 -0.00002 -0.00144 -0.00092 -0.00236 1.06860 D42 -3.09964 0.00001 -0.00162 -0.00171 -0.00333 -3.10297 D43 -1.04985 0.00001 -0.00155 -0.00116 -0.00270 -1.05256 D44 0.94991 0.00001 -0.00059 0.00132 0.00074 0.95065 D45 3.08673 -0.00002 -0.00114 0.00084 -0.00030 3.08643 D46 -1.07277 0.00002 -0.00040 0.00143 0.00104 -1.07173 D47 3.10594 0.00002 -0.00100 0.00099 0.00000 3.10593 D48 -1.04043 -0.00001 -0.00155 0.00051 -0.00104 -1.04147 D49 1.08326 0.00003 -0.00080 0.00110 0.00030 1.08356 D50 -1.06503 0.00000 0.00000 0.00046 0.00045 -1.06458 D51 1.07178 -0.00003 -0.00055 -0.00003 -0.00058 1.07120 D52 -3.08771 0.00000 0.00019 0.00057 0.00075 -3.08696 D53 -0.00234 0.00001 0.00198 0.00140 0.00337 0.00103 D54 -2.10082 0.00001 0.00238 0.00223 0.00461 -2.09621 D55 2.10805 0.00001 0.00209 0.00215 0.00424 2.11229 D56 2.09422 0.00003 0.00224 0.00227 0.00451 2.09873 D57 -0.00426 0.00003 0.00265 0.00310 0.00575 0.00148 D58 -2.07858 0.00003 0.00236 0.00302 0.00538 -2.07320 D59 -2.11456 0.00003 0.00234 0.00198 0.00432 -2.11024 D60 2.07014 0.00003 0.00275 0.00281 0.00555 2.07570 D61 -0.00417 0.00003 0.00246 0.00273 0.00518 0.00102 D62 0.00131 0.00000 0.00066 -0.00098 -0.00032 0.00099 D63 -2.11698 0.00002 0.00023 -0.00016 0.00007 -2.11691 D64 2.12578 -0.00003 0.00040 -0.00134 -0.00094 2.12484 D65 2.12095 -0.00001 0.00037 -0.00180 -0.00143 2.11952 D66 0.00266 0.00001 -0.00006 -0.00098 -0.00104 0.00162 D67 -2.03777 -0.00004 0.00011 -0.00215 -0.00205 -2.03982 D68 -2.12050 -0.00001 -0.00011 -0.00161 -0.00172 -2.12222 D69 2.04439 0.00001 -0.00054 -0.00079 -0.00133 2.04306 D70 0.00397 -0.00004 -0.00037 -0.00197 -0.00234 0.00163 D71 -2.10184 0.00005 0.00066 0.00347 0.00412 -2.09772 D72 1.06413 0.00006 0.00232 0.00438 0.00670 1.07083 D73 -0.02347 0.00006 0.00090 0.00341 0.00431 -0.01916 D74 -3.14069 0.00006 0.00257 0.00432 0.00689 -3.13380 D75 2.04824 0.00004 -0.00027 0.00438 0.00411 2.05235 D76 -1.06898 0.00005 0.00140 0.00529 0.00669 -1.06229 D77 2.09484 0.00006 -0.00026 -0.00032 -0.00058 2.09426 D78 -1.07530 0.00006 -0.00040 0.00024 -0.00016 -1.07546 D79 0.01657 0.00002 -0.00025 0.00001 -0.00024 0.01633 D80 3.12961 0.00002 -0.00039 0.00058 0.00019 3.12980 D81 -2.05596 0.00004 0.00073 -0.00052 0.00020 -2.05576 D82 1.05708 0.00004 0.00059 0.00004 0.00062 1.05771 D83 -0.03231 0.00002 0.00083 0.00218 0.00302 -0.02930 D84 3.13245 0.00002 0.00095 0.00171 0.00266 3.13510 D85 0.03510 -0.00005 -0.00109 -0.00356 -0.00466 0.03044 D86 -3.12627 -0.00005 -0.00245 -0.00430 -0.00675 -3.13302 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010298 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-4.168982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009891 1.222028 0.251772 2 6 0 1.371159 0.686460 -0.001874 3 6 0 1.472235 -0.650047 0.098618 4 6 0 0.184156 -1.342757 0.442666 5 1 0 -0.053655 2.336063 0.167534 6 1 0 2.182927 1.376280 -0.249392 7 1 0 2.381656 -1.239092 -0.050504 8 1 0 0.308066 -2.451164 0.522786 9 6 0 -0.956423 0.546361 -0.752763 10 1 0 -0.687343 0.880964 -1.786398 11 1 0 -2.008080 0.873107 -0.553155 12 6 0 -0.841178 -0.971195 -0.640641 13 1 0 -0.511963 -1.408378 -1.616891 14 1 0 -1.833907 -1.420524 -0.384787 15 6 0 -0.462119 0.773350 1.649703 16 6 0 -0.346549 -0.766679 1.764393 17 1 0 -1.513799 1.116919 1.833073 18 1 0 -1.337613 -1.232464 2.006333 19 8 0 0.984883 0.240083 3.488021 20 6 0 0.588108 -0.979842 2.932318 21 6 0 0.419677 1.292519 2.761896 22 8 0 0.701505 2.415129 3.146963 23 8 0 1.025612 -1.979196 3.478198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502820 0.000000 3 C 2.392659 1.344085 0.000000 4 C 2.579189 2.392553 1.502452 0.000000 5 H 1.118073 2.186318 3.354094 3.696751 0.000000 6 H 2.254642 1.093657 2.175361 3.444879 2.469274 7 H 3.444993 2.175136 1.093736 2.254544 4.331284 8 H 3.696875 3.354119 2.186145 1.118186 4.814000 9 C 1.536730 2.449714 2.838067 2.509729 2.205669 10 H 2.174719 2.731261 3.249778 3.266982 2.517286 11 H 2.182295 3.428994 3.854530 3.272249 2.545469 12 C 2.509515 2.837301 2.449800 1.537180 3.494467 13 H 3.265427 3.246964 2.730399 2.175009 4.173136 14 H 3.273427 3.854666 3.428978 2.182500 4.193603 15 C 1.536241 2.469041 2.858959 2.520420 2.192200 16 C 2.521174 2.860390 2.469086 1.536384 3.501822 17 H 2.184788 3.446056 3.879033 3.296405 2.528310 18 H 3.296341 3.879769 3.445842 2.184720 4.214750 19 O 3.525210 3.539467 3.538064 3.524306 4.061690 20 C 3.520108 3.463988 2.986687 2.548185 4.364758 21 C 2.547591 2.985138 3.460417 3.518377 2.836149 22 O 3.211185 3.654026 4.391097 4.658602 3.074657 23 O 4.661537 4.397275 3.658916 3.213652 5.544977 6 7 8 9 10 6 H 0.000000 7 H 2.630441 0.000000 8 H 4.331361 2.469323 0.000000 9 C 3.285981 3.850167 3.494440 0.000000 10 H 3.293353 4.114209 4.174475 1.119270 0.000000 11 H 4.232020 4.897328 4.192011 1.119191 1.807013 12 C 3.848238 3.287354 2.205591 1.526050 2.183327 13 H 4.109356 3.294732 2.517553 2.182949 2.302297 14 H 4.896469 4.232687 2.544397 2.184953 2.928476 15 C 3.311549 3.876555 3.501516 2.463271 3.445156 16 C 3.878899 3.310608 2.192624 2.903807 3.929247 17 H 4.250848 4.926785 4.215123 2.706058 3.720117 18 H 4.928290 4.250127 2.528715 3.304865 4.390243 19 O 4.085892 4.081678 4.061220 4.674048 5.570149 20 C 4.268259 3.490165 2.837085 4.277229 5.230263 21 C 3.490547 4.262394 4.363626 3.847497 4.699133 22 O 3.848252 5.138096 5.542734 4.631294 5.349824 23 O 5.147186 3.852057 3.077676 5.311114 6.231428 11 12 13 14 15 11 H 0.000000 12 C 2.184208 0.000000 13 H 2.928322 1.119186 0.000000 14 H 2.306389 1.119316 1.807143 0.000000 15 C 2.693052 2.903928 3.928493 3.291510 0.000000 16 C 3.289470 2.463874 3.445610 2.694202 1.548612 17 H 2.449049 3.306342 4.391247 3.385261 1.121470 18 H 3.381410 2.705767 3.720268 2.449312 2.217423 19 O 5.068496 4.674136 5.569390 5.069698 2.399500 20 C 4.724630 3.848242 4.699904 4.130804 2.412832 21 C 4.130311 4.276846 5.228439 4.726612 1.511315 22 O 4.838446 5.309709 6.227842 5.797742 2.508236 23 O 5.795751 4.633121 5.352561 4.838556 3.623982 16 17 18 19 20 16 C 0.000000 17 H 2.217009 0.000000 18 H 1.121471 2.362343 0.000000 19 O 2.399411 3.122676 3.123745 0.000000 20 C 1.510983 3.165874 2.151666 1.398018 0.000000 21 C 2.412967 2.152180 3.167725 1.397976 2.284959 22 O 3.624061 2.884307 4.331740 2.219785 3.403639 23 O 2.508017 4.329084 2.882504 2.219674 1.219878 21 22 23 21 C 0.000000 22 O 1.219818 0.000000 23 O 3.403581 4.418693 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 -1.076021 -1.289002 0.087665 2 6 0 -0.997366 -0.674042 1.456645 3 6 0 -0.994904 0.670039 1.458940 4 6 0 -1.073146 1.290180 0.092680 5 1 0 -1.067668 -2.406428 0.124772 6 1 0 -0.954559 -1.319020 2.338833 7 1 0 -0.947343 1.311406 2.343611 8 1 0 -1.063442 2.407561 0.133968 9 6 0 -2.354527 -0.759944 -0.580961 10 1 0 -3.243405 -1.149031 -0.023045 11 1 0 -2.415569 -1.147109 -1.629277 12 6 0 -2.353504 0.766102 -0.577355 13 1 0 -3.241107 1.153255 -0.016239 14 1 0 -2.415075 1.159273 -1.623535 15 6 0 0.102797 -0.773069 -0.751522 16 6 0 0.104334 0.775541 -0.749437 17 1 0 0.027698 -1.178161 -1.794572 18 1 0 0.028375 1.184179 -1.791043 19 8 0 2.205737 -0.001870 0.109000 20 6 0 1.455871 1.141665 -0.181661 21 6 0 1.453021 -1.143291 -0.182396 22 8 0 1.999588 -2.210972 0.039598 23 8 0 2.006270 2.207716 0.039019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073623 0.8802196 0.6585397 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0538193783 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000661 0.000148 -0.000598 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160168826276 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9966 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 0.000132634 -0.000078508 0.000355969 2 6 -0.000157688 -0.000211691 0.000062068 3 6 0.000078324 0.000305479 0.000006183 4 6 -0.000170902 -0.000061874 0.000347693 5 1 -0.000066584 0.000016730 0.000002837 6 1 -0.000013452 0.000005619 0.000067249 7 1 -0.000078188 -0.000013706 -0.000034623 8 1 -0.000060581 0.000044726 0.000044429 9 6 -0.000045972 0.000139131 -0.000017039 10 1 -0.000016825 -0.000017804 -0.000018700 11 1 -0.000048827 0.000097814 -0.000009453 12 6 0.000164049 -0.000202940 0.000238322 13 1 -0.000008212 -0.000048993 -0.000042094 14 1 0.000040349 0.000004771 -0.000027282 15 6 0.000037685 0.000087977 -0.000139860 16 6 -0.000029180 -0.000044617 -0.000491398 17 1 0.000118502 0.000067098 -0.000063167 18 1 0.000099792 -0.000018734 -0.000065395 19 8 0.000010521 0.000002587 0.000017749 20 6 0.000100253 -0.000290071 0.000051292 21 6 -0.000084859 0.000153151 -0.000177580 22 8 0.000004495 -0.000067294 -0.000004753 23 8 -0.000005336 0.000131148 -0.000102447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491398 RMS 0.000130228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547206 RMS 0.000074695 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.30D-06 DEPred=-4.17D-06 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 4.0363D+00 8.1081D-02 Trust test= 5.51D-01 RLast= 2.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00324 0.00465 0.01022 0.01941 0.02044 Eigenvalues --- 0.02344 0.02599 0.02671 0.02848 0.02942 Eigenvalues --- 0.03364 0.03805 0.04429 0.04537 0.04639 Eigenvalues --- 0.04664 0.04976 0.05128 0.05221 0.05498 Eigenvalues --- 0.06157 0.06534 0.07766 0.07851 0.07917 Eigenvalues --- 0.08167 0.08576 0.09075 0.09603 0.10747 Eigenvalues --- 0.12406 0.15987 0.16048 0.16868 0.17251 Eigenvalues --- 0.18200 0.20896 0.23090 0.24965 0.25306 Eigenvalues --- 0.28056 0.28748 0.29477 0.30981 0.31184 Eigenvalues --- 0.31279 0.33423 0.33558 0.33678 0.33837 Eigenvalues --- 0.34563 0.35266 0.36548 0.38817 0.40859 Eigenvalues --- 0.42038 0.47532 0.49437 0.54889 0.58071 Eigenvalues --- 0.60763 0.97124 1.00980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.58239745D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70016 0.48981 -0.24737 0.03073 0.02667 Iteration 1 RMS(Cart)= 0.00071248 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83992 -0.00013 -0.00016 0.00010 -0.00007 2.83985 R2 2.11285 0.00002 -0.00002 0.00010 0.00008 2.11293 R3 2.90400 0.00002 0.00032 0.00017 0.00049 2.90449 R4 2.90307 -0.00044 -0.00064 -0.00078 -0.00142 2.90165 R5 2.53995 -0.00018 -0.00040 0.00044 0.00004 2.53999 R6 2.06671 -0.00002 -0.00006 0.00004 -0.00002 2.06669 R7 2.83922 0.00002 -0.00018 0.00042 0.00024 2.83946 R8 2.06686 -0.00005 -0.00007 -0.00002 -0.00009 2.06677 R9 2.11306 -0.00005 -0.00006 0.00007 0.00001 2.11307 R10 2.90485 -0.00018 -0.00009 -0.00029 -0.00038 2.90447 R11 2.90335 -0.00055 -0.00092 -0.00066 -0.00157 2.90177 R12 2.11511 0.00001 -0.00003 -0.00001 -0.00003 2.11508 R13 2.11496 0.00007 0.00004 0.00015 0.00019 2.11515 R14 2.88382 0.00021 -0.00007 0.00065 0.00058 2.88440 R15 2.11495 0.00005 -0.00004 0.00021 0.00016 2.11512 R16 2.11520 -0.00004 0.00004 -0.00022 -0.00018 2.11502 R17 2.92645 0.00009 0.00070 -0.00032 0.00037 2.92682 R18 2.11927 -0.00010 -0.00011 -0.00006 -0.00017 2.11910 R19 2.85597 -0.00014 -0.00033 0.00007 -0.00025 2.85572 R20 2.11927 -0.00009 -0.00012 -0.00008 -0.00020 2.11907 R21 2.85534 0.00002 -0.00029 0.00029 0.00000 2.85534 R22 2.64187 0.00006 0.00016 -0.00012 0.00005 2.64192 R23 2.64179 0.00008 0.00018 -0.00014 0.00005 2.64184 R24 2.30524 -0.00016 -0.00004 -0.00010 -0.00014 2.30510 R25 2.30512 -0.00006 -0.00008 0.00002 -0.00005 2.30507 A1 1.95880 0.00003 0.00009 0.00025 0.00033 1.95914 A2 1.87445 0.00003 0.00008 -0.00007 0.00000 1.87445 A3 1.89655 -0.00006 -0.00027 0.00006 -0.00021 1.89634 A4 1.94414 -0.00002 -0.00002 -0.00011 -0.00014 1.94401 A5 1.92628 0.00002 0.00007 -0.00005 0.00002 1.92630 A6 1.85991 0.00000 0.00005 -0.00008 -0.00003 1.85987 A7 1.99419 0.00007 0.00007 0.00010 0.00016 1.99435 A8 2.08923 -0.00005 0.00000 -0.00024 -0.00024 2.08899 A9 2.19974 -0.00002 -0.00007 0.00015 0.00008 2.19983 A10 1.99446 0.00000 0.00014 -0.00011 0.00003 1.99449 A11 2.19921 0.00005 -0.00008 0.00035 0.00027 2.19948 A12 2.08951 -0.00005 -0.00006 -0.00025 -0.00031 2.08920 A13 1.95889 0.00005 0.00007 0.00034 0.00041 1.95930 A14 1.87447 0.00002 -0.00002 -0.00023 -0.00025 1.87422 A15 1.89680 -0.00007 -0.00001 -0.00011 -0.00013 1.89667 A16 1.94337 -0.00002 -0.00002 0.00014 0.00012 1.94349 A17 1.92657 0.00001 -0.00007 -0.00005 -0.00012 1.92645 A18 1.86005 0.00000 0.00005 -0.00011 -0.00006 1.85999 A19 1.90091 0.00005 0.00001 0.00030 0.00031 1.90123 A20 1.91115 -0.00001 0.00001 -0.00014 -0.00014 1.91102 A21 1.92057 -0.00009 -0.00002 -0.00017 -0.00018 1.92039 A22 1.87898 -0.00003 -0.00006 -0.00005 -0.00011 1.87887 A23 1.92514 0.00001 0.00002 -0.00027 -0.00024 1.92490 A24 1.92643 0.00008 0.00004 0.00032 0.00037 1.92679 A25 1.92040 0.00002 0.00001 0.00017 0.00018 1.92058 A26 1.90086 0.00000 -0.00015 0.00015 0.00000 1.90086 A27 1.91077 -0.00001 0.00010 0.00016 0.00025 1.91103 A28 1.92472 0.00001 -0.00003 -0.00003 -0.00006 1.92465 A29 1.92732 0.00000 0.00013 -0.00037 -0.00023 1.92708 A30 1.87913 -0.00001 -0.00005 -0.00009 -0.00015 1.87898 A31 1.91332 -0.00001 -0.00008 0.00004 -0.00004 1.91329 A32 1.91279 0.00000 0.00022 -0.00021 0.00002 1.91281 A33 1.97966 -0.00008 -0.00006 -0.00039 -0.00045 1.97921 A34 1.94178 0.00004 -0.00012 0.00043 0.00031 1.94209 A35 1.81684 0.00004 0.00002 -0.00001 0.00001 1.81686 A36 1.89820 0.00002 0.00000 0.00016 0.00016 1.89836 A37 1.91234 0.00009 0.00001 0.00048 0.00049 1.91283 A38 1.91253 -0.00003 0.00003 0.00008 0.00010 1.91263 A39 1.98056 -0.00011 -0.00017 -0.00098 -0.00115 1.97941 A40 1.94235 0.00002 0.00003 0.00006 0.00008 1.94243 A41 1.81698 0.00000 0.00001 -0.00006 -0.00005 1.81692 A42 1.89790 0.00005 0.00010 0.00042 0.00052 1.89842 A43 1.91316 0.00004 0.00022 -0.00014 0.00008 1.91324 A44 1.93874 -0.00006 -0.00014 0.00009 -0.00005 1.93869 A45 2.32308 0.00004 -0.00007 0.00024 0.00017 2.32325 A46 2.02106 0.00002 0.00021 -0.00032 -0.00010 2.02095 A47 1.93855 -0.00003 -0.00015 0.00016 0.00002 1.93857 A48 2.32301 0.00004 -0.00001 0.00015 0.00014 2.32315 A49 2.02134 -0.00002 0.00017 -0.00033 -0.00016 2.02118 D1 3.13369 0.00000 0.00012 0.00019 0.00031 3.13400 D2 -0.01428 0.00001 0.00018 0.00062 0.00079 -0.01349 D3 -1.00709 0.00001 0.00020 0.00015 0.00035 -1.00673 D4 2.12812 0.00003 0.00026 0.00058 0.00084 2.12896 D5 0.99848 0.00000 0.00016 0.00005 0.00021 0.99869 D6 -2.14950 0.00002 0.00022 0.00048 0.00069 -2.14881 D7 -1.15190 -0.00002 -0.00042 0.00033 -0.00009 -1.15200 D8 3.08080 -0.00001 -0.00036 0.00029 -0.00006 3.08074 D9 0.96039 -0.00004 -0.00040 0.00009 -0.00031 0.96007 D10 0.99953 0.00003 -0.00027 0.00051 0.00024 0.99977 D11 -1.05095 0.00004 -0.00021 0.00048 0.00027 -1.05068 D12 3.11182 0.00001 -0.00026 0.00028 0.00002 3.11184 D13 3.10144 0.00004 -0.00017 0.00033 0.00016 3.10161 D14 1.05096 0.00005 -0.00010 0.00030 0.00020 1.05116 D15 -1.06945 0.00002 -0.00015 0.00010 -0.00005 -1.06951 D16 -0.95153 0.00001 -0.00039 0.00028 -0.00011 -0.95164 D17 -3.08741 -0.00003 -0.00034 -0.00015 -0.00049 -3.08790 D18 1.07078 0.00001 -0.00046 0.00007 -0.00039 1.07038 D19 -3.10635 0.00000 -0.00037 -0.00003 -0.00040 -3.10675 D20 1.04095 -0.00004 -0.00031 -0.00046 -0.00078 1.04018 D21 -1.08404 0.00000 -0.00044 -0.00025 -0.00068 -1.08472 D22 1.06348 0.00001 -0.00041 0.00018 -0.00023 1.06325 D23 -1.07240 -0.00002 -0.00036 -0.00025 -0.00060 -1.07301 D24 3.08579 0.00001 -0.00048 -0.00003 -0.00051 3.08528 D25 0.00137 -0.00001 -0.00001 -0.00039 -0.00039 0.00098 D26 3.13743 0.00000 -0.00021 -0.00016 -0.00037 3.13706 D27 -3.13336 -0.00003 -0.00007 -0.00084 -0.00091 -3.13428 D28 0.00269 -0.00002 -0.00027 -0.00062 -0.00089 0.00180 D29 -3.13641 0.00004 0.00005 0.00060 0.00065 -3.13576 D30 1.00527 0.00002 0.00004 0.00038 0.00042 1.00568 D31 -1.00059 0.00004 0.00000 0.00068 0.00068 -0.99992 D32 0.01034 0.00003 0.00023 0.00039 0.00062 0.01096 D33 -2.13117 0.00001 0.00022 0.00016 0.00039 -2.13078 D34 2.14616 0.00003 0.00018 0.00047 0.00065 2.14681 D35 -0.96161 0.00004 -0.00012 -0.00012 -0.00024 -0.96185 D36 1.15001 0.00006 -0.00025 0.00005 -0.00020 1.14981 D37 -3.08276 0.00004 -0.00035 0.00012 -0.00023 -3.08300 D38 -3.11268 -0.00003 -0.00018 -0.00047 -0.00065 -3.11333 D39 -1.00106 -0.00001 -0.00032 -0.00030 -0.00061 -1.00168 D40 1.04935 -0.00003 -0.00041 -0.00023 -0.00064 1.04870 D41 1.06860 -0.00003 -0.00012 -0.00042 -0.00054 1.06806 D42 -3.10297 -0.00001 -0.00025 -0.00025 -0.00050 -3.10347 D43 -1.05256 -0.00003 -0.00035 -0.00018 -0.00053 -1.05309 D44 0.95065 -0.00004 -0.00041 -0.00002 -0.00043 0.95022 D45 3.08643 0.00001 -0.00035 0.00041 0.00006 3.08649 D46 -1.07173 -0.00003 -0.00032 0.00034 0.00002 -1.07171 D47 3.10593 -0.00002 -0.00038 0.00029 -0.00008 3.10585 D48 -1.04147 0.00004 -0.00032 0.00072 0.00040 -1.04107 D49 1.08356 0.00000 -0.00029 0.00065 0.00036 1.08392 D50 -1.06458 -0.00003 -0.00041 0.00037 -0.00004 -1.06462 D51 1.07120 0.00002 -0.00035 0.00080 0.00044 1.07164 D52 -3.08696 -0.00002 -0.00032 0.00072 0.00040 -3.08655 D53 0.00103 0.00000 0.00034 -0.00004 0.00031 0.00134 D54 -2.09621 -0.00001 0.00055 -0.00032 0.00023 -2.09599 D55 2.11229 0.00000 0.00055 0.00004 0.00059 2.11288 D56 2.09873 0.00001 0.00035 0.00007 0.00042 2.09915 D57 0.00148 -0.00001 0.00056 -0.00022 0.00034 0.00183 D58 -2.07320 0.00000 0.00056 0.00014 0.00071 -2.07249 D59 -2.11024 0.00002 0.00032 0.00004 0.00036 -2.10988 D60 2.07570 0.00001 0.00052 -0.00024 0.00028 2.07598 D61 0.00102 0.00002 0.00053 0.00012 0.00064 0.00166 D62 0.00099 0.00001 0.00053 -0.00031 0.00021 0.00121 D63 -2.11691 -0.00002 0.00047 -0.00077 -0.00030 -2.11721 D64 2.12484 -0.00008 0.00033 -0.00125 -0.00093 2.12391 D65 2.11952 0.00002 0.00067 -0.00026 0.00042 2.11993 D66 0.00162 0.00000 0.00061 -0.00071 -0.00010 0.00152 D67 -2.03982 -0.00007 0.00048 -0.00120 -0.00072 -2.04055 D68 -2.12222 0.00008 0.00063 0.00013 0.00076 -2.12146 D69 2.04306 0.00006 0.00057 -0.00033 0.00024 2.04331 D70 0.00163 -0.00001 0.00043 -0.00081 -0.00038 0.00124 D71 -2.09772 0.00003 -0.00093 0.00156 0.00063 -2.09709 D72 1.07083 0.00000 -0.00165 0.00239 0.00074 1.07158 D73 -0.01916 0.00000 -0.00105 0.00141 0.00036 -0.01881 D74 -3.13380 -0.00003 -0.00176 0.00223 0.00047 -3.13333 D75 2.05235 0.00007 -0.00118 0.00198 0.00080 2.05315 D76 -1.06229 0.00004 -0.00189 0.00280 0.00091 -1.06138 D77 2.09426 0.00005 0.00023 0.00003 0.00026 2.09452 D78 -1.07546 0.00007 0.00026 0.00056 0.00082 -1.07464 D79 0.01633 0.00001 0.00030 0.00001 0.00031 0.01664 D80 3.12980 0.00003 0.00034 0.00053 0.00087 3.13067 D81 -2.05576 -0.00003 0.00022 -0.00023 -0.00001 -2.05577 D82 1.05771 -0.00002 0.00026 0.00030 0.00055 1.05826 D83 -0.02930 -0.00001 -0.00099 0.00090 -0.00010 -0.02939 D84 3.13510 -0.00002 -0.00102 0.00046 -0.00056 3.13455 D85 0.03044 0.00001 0.00130 -0.00147 -0.00017 0.03027 D86 -3.13302 0.00003 0.00187 -0.00213 -0.00026 -3.13328 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003709 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.615998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010082 1.222189 0.252227 2 6 0 1.370958 0.686451 -0.000903 3 6 0 1.471987 -0.650095 0.099361 4 6 0 0.183789 -1.342919 0.443281 5 1 0 -0.054062 2.336252 0.167922 6 1 0 2.182869 1.376422 -0.247486 7 1 0 2.381205 -1.239369 -0.049750 8 1 0 0.307391 -2.451324 0.523958 9 6 0 -0.956536 0.546349 -0.752663 10 1 0 -0.687428 0.880636 -1.786374 11 1 0 -2.008272 0.873302 -0.553253 12 6 0 -0.840944 -0.971474 -0.640350 13 1 0 -0.511208 -1.408626 -1.616538 14 1 0 -1.833769 -1.420783 -0.385246 15 6 0 -0.462367 0.773669 1.649363 16 6 0 -0.347007 -0.766585 1.763892 17 1 0 -1.513803 1.117678 1.832759 18 1 0 -1.337973 -1.232280 2.005908 19 8 0 0.985573 0.239974 3.486717 20 6 0 0.588513 -0.979922 2.931092 21 6 0 0.419872 1.292561 2.761151 22 8 0 0.701806 2.414993 3.146566 23 8 0 1.026952 -1.979179 3.476236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502785 0.000000 3 C 2.392769 1.344104 0.000000 4 C 2.579510 2.392701 1.502578 0.000000 5 H 1.118113 2.186556 3.354369 3.697120 0.000000 6 H 2.254447 1.093646 2.175415 3.445040 2.469351 7 H 3.445099 2.175263 1.093689 2.254426 4.331625 8 H 3.697206 3.354443 2.186548 1.118189 4.814384 9 C 1.536990 2.449898 2.838159 2.509972 2.205830 10 H 2.175167 2.731770 3.249955 3.267198 2.517785 11 H 2.182495 3.429169 3.854717 3.272591 2.545437 12 C 2.509818 2.837273 2.449511 1.536980 3.494787 13 H 3.265670 3.246872 2.729971 2.174901 4.173415 14 H 3.273761 3.854664 3.428823 2.182444 4.193884 15 C 1.535488 2.468212 2.858555 2.520337 2.191585 16 C 2.520689 2.859584 2.468394 1.535551 3.501504 17 H 2.184075 3.445305 3.878741 3.296515 2.527340 18 H 3.295924 3.879063 3.445248 2.183988 4.214384 19 O 3.523919 3.537140 3.535958 3.522912 4.060742 20 C 3.519081 3.462025 2.984629 2.546521 4.364060 21 C 2.546471 2.983434 3.459188 3.517672 2.835267 22 O 3.210416 3.652696 4.390149 4.658111 3.074062 23 O 4.660304 4.394817 3.656200 3.211629 5.544048 6 7 8 9 10 6 H 0.000000 7 H 2.630742 0.000000 8 H 4.331765 2.469550 0.000000 9 C 3.286348 3.850115 3.494756 0.000000 10 H 3.294326 4.114218 4.174836 1.119253 0.000000 11 H 4.232291 4.897387 4.192353 1.119291 1.807006 12 C 3.848429 3.286764 2.205503 1.526356 2.183403 13 H 4.109605 3.293862 2.517746 2.183238 2.302308 14 H 4.896602 4.232195 2.544255 2.184981 2.928103 15 C 3.310381 3.876237 3.501378 2.462845 3.444762 16 C 3.877936 3.309979 2.191808 2.903166 3.928564 17 H 4.249677 4.926520 4.215150 2.705803 3.719841 18 H 4.927417 4.249478 2.527740 3.304350 4.389650 19 O 4.082806 4.079564 4.059675 4.673114 5.569100 20 C 4.265874 3.488047 2.835198 4.276299 5.229167 21 C 3.488135 4.261298 4.362839 3.846845 4.698487 22 O 3.846007 5.137235 5.542083 4.630974 5.349591 23 O 5.144152 3.848882 3.075164 5.310000 6.229984 11 12 13 14 15 11 H 0.000000 12 C 2.184820 0.000000 13 H 2.928989 1.119272 0.000000 14 H 2.306839 1.119222 1.807041 0.000000 15 C 2.692818 2.903727 3.928220 3.291807 0.000000 16 C 3.289102 2.462993 3.444777 2.693925 1.548808 17 H 2.448933 3.306595 4.391477 3.386106 1.121380 18 H 3.381136 2.705132 3.719779 2.449278 2.217575 19 O 5.068094 4.672949 5.567895 5.069408 2.399423 20 C 4.724235 3.846897 4.698310 4.130364 2.412936 21 C 4.130004 4.276181 5.227570 4.726621 1.511181 22 O 4.838388 5.309329 6.227250 5.797933 2.508160 23 O 5.795344 4.631499 5.350496 4.838034 3.624045 16 17 18 19 20 16 C 0.000000 17 H 2.217342 0.000000 18 H 1.121364 2.362880 0.000000 19 O 2.399386 3.122951 3.123971 0.000000 20 C 1.510982 3.166385 2.151976 1.398042 0.000000 21 C 2.413029 2.152114 3.167843 1.398000 2.285060 22 O 3.624119 2.884101 4.331790 2.219671 3.403633 23 O 2.508041 4.329778 2.883157 2.219563 1.219805 21 22 23 21 C 0.000000 22 O 1.219790 0.000000 23 O 3.403553 4.418501 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 -1.074963 -1.289456 0.088136 2 6 0 -0.995335 -0.673826 1.456719 3 6 0 -0.993525 0.670276 1.458596 4 6 0 -1.072813 1.290050 0.092092 5 1 0 -1.066363 -2.406915 0.125409 6 1 0 -0.950934 -1.318578 2.338980 7 1 0 -0.945785 1.312156 2.342828 8 1 0 -1.062986 2.407463 0.132570 9 6 0 -2.354305 -0.760859 -0.579854 10 1 0 -3.242876 -1.149734 -0.021334 11 1 0 -2.415947 -1.148605 -1.628026 12 6 0 -2.353505 0.765493 -0.576470 13 1 0 -3.240743 1.152563 -0.014547 14 1 0 -2.416468 1.158227 -1.622631 15 6 0 0.102509 -0.773644 -0.751639 16 6 0 0.103333 0.775163 -0.750221 17 1 0 0.027142 -1.179512 -1.794273 18 1 0 0.026829 1.183366 -1.791842 19 8 0 2.204929 -0.001089 0.108721 20 6 0 1.454562 1.142074 -0.182223 21 6 0 1.452840 -1.142985 -0.182552 22 8 0 2.000197 -2.210214 0.039507 23 8 0 2.004293 2.208285 0.038943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074098 0.8807844 0.6588199 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0977763225 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000174 -0.000177 Ang= 0.03 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) = -0.160170279498 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9966 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 0.000101419 -0.000061468 -0.000161443 2 6 -0.000091411 -0.000229661 0.000006504 3 6 0.000061046 0.000282873 -0.000007829 4 6 -0.000003844 -0.000084350 -0.000093442 5 1 -0.000033312 0.000001932 -0.000032814 6 1 0.000004525 -0.000006051 0.000034155 7 1 -0.000038081 -0.000003432 -0.000035281 8 1 -0.000013349 0.000029136 -0.000000104 9 6 0.000033898 0.000030713 0.000044545 10 1 0.000002516 -0.000003752 0.000004618 11 1 0.000024527 0.000034124 -0.000010972 12 6 0.000056079 -0.000011510 -0.000008849 13 1 -0.000020859 -0.000011134 -0.000006379 14 1 -0.000007287 -0.000020640 -0.000001795 15 6 -0.000090661 -0.000097777 0.000190728 16 6 -0.000110885 0.000144711 0.000002842 17 1 0.000044251 0.000042534 -0.000014947 18 1 0.000034524 -0.000018744 -0.000003406 19 8 0.000010981 0.000005123 0.000020712 20 6 0.000041910 -0.000093491 0.000122079 21 6 -0.000052714 0.000069277 -0.000013338 22 8 0.000017777 0.000015956 -0.000000452 23 8 0.000028951 -0.000014368 -0.000035129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282873 RMS 0.000071023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231916 RMS 0.000032532 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.45D-06 DEPred=-1.62D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-03 DXNew= 4.0363D+00 1.6528D-02 Trust test= 8.99D-01 RLast= 5.51D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00340 0.00555 0.01095 0.01852 0.01988 Eigenvalues --- 0.02369 0.02435 0.02642 0.02840 0.02883 Eigenvalues --- 0.03367 0.03782 0.04412 0.04532 0.04634 Eigenvalues --- 0.04676 0.04981 0.05135 0.05358 0.05499 Eigenvalues --- 0.06149 0.06532 0.07577 0.07769 0.07929 Eigenvalues --- 0.08206 0.08572 0.08970 0.09620 0.10763 Eigenvalues --- 0.12548 0.15901 0.16012 0.16746 0.17291 Eigenvalues --- 0.18140 0.22571 0.24950 0.24979 0.25755 Eigenvalues --- 0.28207 0.29285 0.30566 0.31112 0.31204 Eigenvalues --- 0.31683 0.33413 0.33665 0.33704 0.34028 Eigenvalues --- 0.34679 0.35519 0.37081 0.39240 0.41999 Eigenvalues --- 0.44046 0.48694 0.49436 0.55210 0.56238 Eigenvalues --- 0.60853 0.97115 1.00976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.18346295D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91363 0.10199 -0.02170 -0.04073 0.04682 Iteration 1 RMS(Cart)= 0.00049265 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83985 -0.00006 -0.00001 -0.00016 -0.00017 2.83968 R2 2.11293 0.00001 0.00002 0.00003 0.00005 2.11298 R3 2.90449 -0.00008 -0.00005 -0.00040 -0.00045 2.90404 R4 2.90165 0.00016 0.00039 0.00020 0.00059 2.90224 R5 2.53999 -0.00023 -0.00004 -0.00043 -0.00047 2.53951 R6 2.06669 -0.00001 0.00001 -0.00003 -0.00002 2.06667 R7 2.83946 0.00003 0.00002 0.00008 0.00010 2.83956 R8 2.06677 -0.00002 0.00000 -0.00009 -0.00009 2.06669 R9 2.11307 -0.00003 0.00002 -0.00007 -0.00005 2.11302 R10 2.90447 -0.00002 0.00000 -0.00024 -0.00024 2.90423 R11 2.90177 0.00012 -0.00012 0.00041 0.00029 2.90206 R12 2.11508 0.00000 -0.00003 0.00002 -0.00001 2.11507 R13 2.11515 -0.00002 -0.00004 0.00005 0.00001 2.11516 R14 2.88440 0.00001 0.00010 -0.00001 0.00008 2.88448 R15 2.11512 0.00000 0.00000 0.00005 0.00005 2.11516 R16 2.11502 0.00001 0.00000 -0.00002 -0.00002 2.11500 R17 2.92682 -0.00003 -0.00014 0.00012 -0.00002 2.92681 R18 2.11910 -0.00003 -0.00002 -0.00011 -0.00013 2.11897 R19 2.85572 0.00001 0.00005 -0.00011 -0.00006 2.85566 R20 2.11907 -0.00002 -0.00004 -0.00010 -0.00014 2.11893 R21 2.85534 0.00011 0.00005 0.00010 0.00016 2.85550 R22 2.64192 0.00005 -0.00001 0.00014 0.00013 2.64205 R23 2.64184 0.00006 0.00001 0.00014 0.00014 2.64198 R24 2.30510 0.00001 -0.00001 -0.00002 -0.00002 2.30507 R25 2.30507 0.00002 -0.00001 0.00002 0.00001 2.30508 A1 1.95914 0.00002 0.00006 0.00011 0.00017 1.95931 A2 1.87445 -0.00002 0.00004 -0.00004 0.00001 1.87446 A3 1.89634 0.00000 -0.00007 0.00007 0.00000 1.89634 A4 1.94401 -0.00003 -0.00010 -0.00024 -0.00034 1.94366 A5 1.92630 -0.00001 0.00001 -0.00002 -0.00001 1.92629 A6 1.85987 0.00004 0.00006 0.00012 0.00018 1.86006 A7 1.99435 0.00005 -0.00006 0.00016 0.00010 1.99445 A8 2.08899 -0.00002 0.00004 -0.00011 -0.00007 2.08892 A9 2.19983 -0.00003 0.00002 -0.00005 -0.00003 2.19980 A10 1.99449 0.00000 -0.00001 -0.00002 -0.00003 1.99446 A11 2.19948 0.00001 0.00000 0.00019 0.00019 2.19967 A12 2.08920 -0.00002 0.00001 -0.00017 -0.00016 2.08904 A13 1.95930 0.00002 0.00004 0.00008 0.00012 1.95942 A14 1.87422 -0.00003 0.00012 -0.00014 -0.00003 1.87419 A15 1.89667 -0.00001 0.00005 -0.00011 -0.00005 1.89662 A16 1.94349 -0.00001 -0.00016 0.00005 -0.00011 1.94338 A17 1.92645 -0.00002 -0.00011 0.00002 -0.00009 1.92636 A18 1.85999 0.00004 0.00007 0.00008 0.00015 1.86014 A19 1.90123 0.00000 0.00002 0.00002 0.00005 1.90127 A20 1.91102 -0.00002 0.00001 -0.00016 -0.00015 1.91087 A21 1.92039 0.00000 0.00000 0.00003 0.00003 1.92043 A22 1.87887 0.00000 -0.00001 -0.00008 -0.00009 1.87877 A23 1.92490 -0.00001 0.00003 -0.00015 -0.00011 1.92479 A24 1.92679 0.00003 -0.00006 0.00033 0.00027 1.92707 A25 1.92058 -0.00003 -0.00012 0.00001 -0.00010 1.92047 A26 1.90086 0.00002 0.00001 0.00006 0.00007 1.90093 A27 1.91103 0.00000 0.00006 -0.00001 0.00005 1.91108 A28 1.92465 0.00000 0.00001 0.00004 0.00006 1.92471 A29 1.92708 0.00003 0.00007 0.00003 0.00010 1.92718 A30 1.87898 -0.00001 -0.00004 -0.00014 -0.00018 1.87880 A31 1.91329 -0.00005 -0.00004 -0.00024 -0.00027 1.91301 A32 1.91281 0.00001 -0.00004 -0.00014 -0.00018 1.91263 A33 1.97921 0.00000 0.00003 -0.00022 -0.00019 1.97902 A34 1.94209 0.00003 0.00012 0.00054 0.00065 1.94274 A35 1.81686 0.00003 -0.00001 0.00009 0.00008 1.81694 A36 1.89836 -0.00002 -0.00005 0.00000 -0.00005 1.89831 A37 1.91283 -0.00001 -0.00003 0.00007 0.00005 1.91288 A38 1.91263 -0.00001 -0.00018 -0.00006 -0.00024 1.91240 A39 1.97941 0.00000 0.00009 -0.00042 -0.00033 1.97908 A40 1.94243 0.00002 0.00012 0.00031 0.00043 1.94286 A41 1.81692 0.00001 0.00003 0.00002 0.00006 1.81698 A42 1.89842 -0.00001 -0.00002 0.00009 0.00007 1.89849 A43 1.91324 0.00001 -0.00004 0.00014 0.00011 1.91335 A44 1.93869 -0.00004 -0.00001 -0.00016 -0.00017 1.93852 A45 2.32325 0.00000 0.00001 0.00003 0.00004 2.32329 A46 2.02095 0.00004 0.00000 0.00014 0.00014 2.02110 A47 1.93857 -0.00001 0.00001 -0.00010 -0.00009 1.93849 A48 2.32315 0.00001 0.00003 0.00005 0.00007 2.32323 A49 2.02118 0.00000 -0.00003 0.00005 0.00002 2.02120 D1 3.13400 0.00003 0.00005 0.00054 0.00059 3.13459 D2 -0.01349 0.00002 0.00007 0.00071 0.00078 -0.01271 D3 -1.00673 -0.00001 -0.00001 0.00028 0.00028 -1.00646 D4 2.12896 -0.00001 0.00001 0.00045 0.00046 2.12942 D5 0.99869 0.00003 0.00005 0.00044 0.00049 0.99918 D6 -2.14881 0.00003 0.00007 0.00061 0.00068 -2.14813 D7 -1.15200 0.00000 0.00011 0.00023 0.00034 -1.15166 D8 3.08074 0.00002 0.00011 0.00041 0.00051 3.08125 D9 0.96007 -0.00001 0.00017 0.00008 0.00025 0.96033 D10 0.99977 0.00000 0.00015 0.00019 0.00034 1.00011 D11 -1.05068 0.00001 0.00015 0.00036 0.00051 -1.05017 D12 3.11184 -0.00002 0.00021 0.00004 0.00025 3.11209 D13 3.10161 -0.00001 0.00015 0.00010 0.00025 3.10185 D14 1.05116 0.00001 0.00014 0.00028 0.00042 1.05158 D15 -1.06951 -0.00002 0.00020 -0.00004 0.00016 -1.06935 D16 -0.95164 0.00001 -0.00010 0.00027 0.00017 -0.95147 D17 -3.08790 0.00000 -0.00019 -0.00015 -0.00034 -3.08824 D18 1.07038 0.00002 -0.00012 0.00010 -0.00002 1.07036 D19 -3.10675 0.00000 -0.00013 0.00010 -0.00003 -3.10678 D20 1.04018 -0.00002 -0.00022 -0.00032 -0.00055 1.03963 D21 -1.08472 0.00000 -0.00016 -0.00007 -0.00023 -1.08495 D22 1.06325 0.00001 -0.00005 0.00032 0.00027 1.06352 D23 -1.07301 0.00000 -0.00014 -0.00010 -0.00024 -1.07325 D24 3.08528 0.00002 -0.00008 0.00016 0.00008 3.08536 D25 0.00098 -0.00001 -0.00006 -0.00046 -0.00052 0.00046 D26 3.13706 -0.00002 -0.00014 -0.00070 -0.00084 3.13622 D27 -3.13428 0.00000 -0.00008 -0.00064 -0.00072 -3.13500 D28 0.00180 -0.00002 -0.00016 -0.00088 -0.00104 0.00076 D29 -3.13576 0.00000 -0.00003 0.00029 0.00026 -3.13550 D30 1.00568 0.00002 0.00006 0.00027 0.00034 1.00602 D31 -0.99992 -0.00001 -0.00010 0.00030 0.00020 -0.99972 D32 0.01096 0.00001 0.00005 0.00051 0.00056 0.01152 D33 -2.13078 0.00003 0.00014 0.00049 0.00063 -2.13015 D34 2.14681 0.00000 -0.00002 0.00052 0.00050 2.14730 D35 -0.96185 0.00002 0.00011 0.00016 0.00027 -0.96158 D36 1.14981 0.00001 0.00007 0.00026 0.00033 1.15013 D37 -3.08300 0.00000 0.00007 0.00012 0.00018 -3.08281 D38 -3.11333 0.00001 0.00009 0.00012 0.00020 -3.11313 D39 -1.00168 0.00001 0.00004 0.00021 0.00025 -1.00142 D40 1.04870 0.00000 0.00004 0.00007 0.00011 1.04882 D41 1.06806 0.00001 0.00027 0.00001 0.00027 1.06833 D42 -3.10347 0.00001 0.00022 0.00011 0.00033 -3.10314 D43 -1.05309 0.00000 0.00022 -0.00004 0.00018 -1.05290 D44 0.95022 -0.00002 0.00005 0.00023 0.00028 0.95050 D45 3.08649 0.00000 0.00007 0.00062 0.00069 3.08718 D46 -1.07171 -0.00002 -0.00003 0.00041 0.00038 -1.07133 D47 3.10585 0.00000 0.00007 0.00028 0.00035 3.10619 D48 -1.04107 0.00001 0.00009 0.00067 0.00076 -1.04031 D49 1.08392 -0.00001 -0.00001 0.00046 0.00044 1.08436 D50 -1.06462 0.00000 -0.00014 0.00041 0.00026 -1.06436 D51 1.07164 0.00001 -0.00012 0.00080 0.00067 1.07232 D52 -3.08655 -0.00001 -0.00022 0.00058 0.00036 -3.08619 D53 0.00134 0.00000 -0.00018 -0.00024 -0.00043 0.00091 D54 -2.09599 0.00000 -0.00014 -0.00035 -0.00048 -2.09647 D55 2.11288 0.00000 -0.00014 -0.00022 -0.00036 2.11252 D56 2.09915 0.00000 -0.00013 -0.00028 -0.00042 2.09873 D57 0.00183 -0.00001 -0.00009 -0.00039 -0.00048 0.00135 D58 -2.07249 0.00000 -0.00009 -0.00026 -0.00036 -2.07285 D59 -2.10988 0.00000 -0.00016 -0.00027 -0.00044 -2.11032 D60 2.07598 0.00000 -0.00011 -0.00038 -0.00050 2.07548 D61 0.00166 0.00000 -0.00012 -0.00025 -0.00038 0.00129 D62 0.00121 0.00000 0.00003 -0.00046 -0.00043 0.00078 D63 -2.11721 0.00000 0.00019 -0.00064 -0.00045 -2.11766 D64 2.12391 -0.00001 0.00014 -0.00091 -0.00076 2.12315 D65 2.11993 -0.00001 0.00003 -0.00045 -0.00041 2.11952 D66 0.00152 0.00000 0.00019 -0.00063 -0.00043 0.00108 D67 -2.04055 -0.00001 0.00014 -0.00089 -0.00075 -2.04129 D68 -2.12146 0.00000 0.00003 -0.00013 -0.00011 -2.12157 D69 2.04331 0.00000 0.00019 -0.00031 -0.00013 2.04318 D70 0.00124 0.00000 0.00014 -0.00058 -0.00044 0.00080 D71 -2.09709 0.00003 -0.00028 0.00097 0.00069 -2.09640 D72 1.07158 0.00001 -0.00065 0.00096 0.00031 1.07188 D73 -0.01881 0.00000 -0.00032 0.00062 0.00030 -0.01850 D74 -3.13333 -0.00003 -0.00069 0.00061 -0.00007 -3.13340 D75 2.05315 0.00004 -0.00022 0.00129 0.00108 2.05423 D76 -1.06138 0.00002 -0.00058 0.00128 0.00070 -1.06067 D77 2.09452 0.00000 0.00012 0.00027 0.00038 2.09490 D78 -1.07464 0.00002 0.00019 0.00076 0.00095 -1.07369 D79 0.01664 0.00001 0.00008 0.00039 0.00046 0.01710 D80 3.13067 0.00003 0.00015 0.00088 0.00103 3.13170 D81 -2.05577 -0.00002 -0.00007 -0.00003 -0.00009 -2.05586 D82 1.05826 0.00000 0.00001 0.00047 0.00047 1.05873 D83 -0.02939 -0.00001 -0.00029 -0.00001 -0.00029 -0.02968 D84 3.13455 -0.00003 -0.00035 -0.00040 -0.00075 3.13380 D85 0.03027 0.00001 0.00038 -0.00040 -0.00002 0.03025 D86 -3.13328 0.00003 0.00068 -0.00039 0.00029 -3.13299 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.065415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010097 1.222012 0.252239 2 6 0 1.370885 0.686187 -0.000487 3 6 0 1.471796 -0.650145 0.099383 4 6 0 0.183519 -1.342934 0.443300 5 1 0 -0.054202 2.336079 0.167682 6 1 0 2.182971 1.376183 -0.246371 7 1 0 2.380740 -1.239627 -0.050239 8 1 0 0.306921 -2.451336 0.523962 9 6 0 -0.956178 0.546408 -0.752794 10 1 0 -0.686545 0.880400 -1.786460 11 1 0 -2.007824 0.873969 -0.553893 12 6 0 -0.841061 -0.971482 -0.640294 13 1 0 -0.511540 -1.408933 -1.616448 14 1 0 -1.833982 -1.420548 -0.385178 15 6 0 -0.462804 0.773653 1.649634 16 6 0 -0.347176 -0.766575 1.764121 17 1 0 -1.514075 1.118126 1.832692 18 1 0 -1.337747 -1.232835 2.006314 19 8 0 0.985663 0.240208 3.486600 20 6 0 0.589021 -0.979866 2.930894 21 6 0 0.419390 1.292777 2.761308 22 8 0 0.701211 2.415260 3.146677 23 8 0 1.028578 -1.979058 3.475228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502694 0.000000 3 C 2.392560 1.343853 0.000000 4 C 2.579330 2.392513 1.502629 0.000000 5 H 1.118141 2.186618 3.354231 3.696973 0.000000 6 H 2.254313 1.093635 2.175160 3.444859 2.469369 7 H 3.444890 2.175097 1.093644 2.254337 4.331525 8 H 3.697001 3.354268 2.186661 1.118163 4.814217 9 C 1.536751 2.449638 2.837781 2.509814 2.205393 10 H 2.174989 2.731380 3.249216 3.266811 2.517445 11 H 2.182177 3.428877 3.854536 3.272772 2.544616 12 C 2.509688 2.837239 2.449426 1.536853 3.494557 13 H 3.265779 3.247211 2.730101 2.174862 4.173414 14 H 3.273527 3.854542 3.428773 2.182363 4.193508 15 C 1.535800 2.468393 2.858873 2.520499 2.191874 16 C 2.520692 2.859387 2.468515 1.535707 3.501559 17 H 2.184164 3.445303 3.878991 3.296824 2.527231 18 H 3.296318 3.878993 3.445206 2.183892 4.214879 19 O 3.523714 3.536533 3.535858 3.522988 4.060691 20 C 3.518864 3.461220 2.984202 2.546443 4.364009 21 C 2.546545 2.983422 3.459531 3.517921 2.835430 22 O 3.210540 3.652779 4.390502 4.658355 3.074302 23 O 4.659759 4.393325 3.654967 3.211132 5.543707 6 7 8 9 10 6 H 0.000000 7 H 2.630597 0.000000 8 H 4.331613 2.469548 0.000000 9 C 3.286221 3.849484 3.494566 0.000000 10 H 3.294207 4.113055 4.174384 1.119248 0.000000 11 H 4.231968 4.896984 4.192549 1.119293 1.806942 12 C 3.848568 3.286347 2.205295 1.526400 2.183354 13 H 4.110276 3.293472 2.517506 2.183337 2.302298 14 H 4.896619 4.231879 2.544116 2.185085 2.928235 15 C 3.310287 3.876675 3.501452 2.463071 3.445025 16 C 3.877516 3.310167 2.191861 2.903390 3.928654 17 H 4.249382 4.926867 4.215431 2.706076 3.720158 18 H 4.927172 4.249306 2.527260 3.305145 4.390326 19 O 4.081550 4.079875 4.059842 4.673004 5.568777 20 C 4.264582 3.487820 2.835158 4.276297 5.228870 21 C 3.487594 4.262014 4.363112 3.846839 4.698440 22 O 3.845525 5.138024 5.542369 4.630920 5.349533 23 O 5.142039 3.847599 3.074704 5.309747 6.229246 11 12 13 14 15 11 H 0.000000 12 C 2.185060 0.000000 13 H 2.929084 1.119297 0.000000 14 H 2.307269 1.119212 1.806935 0.000000 15 C 2.693080 2.903850 3.928530 3.291672 0.000000 16 C 3.289730 2.463153 3.444980 2.694023 1.548800 17 H 2.449324 3.306821 4.391773 3.386170 1.121313 18 H 3.382645 2.705464 3.719951 2.449637 2.217824 19 O 5.068353 4.672940 5.567978 5.069435 2.399389 20 C 4.724833 3.846893 4.698260 4.130554 2.413047 21 C 4.130051 4.276272 5.227869 4.726541 1.511150 22 O 4.838250 5.309404 6.227566 5.797812 2.508175 23 O 5.795974 4.631229 5.349969 4.838276 3.624146 16 17 18 19 20 16 C 0.000000 17 H 2.217759 0.000000 18 H 1.121288 2.363949 0.000000 19 O 2.399376 3.123275 3.123993 0.000000 20 C 1.511065 3.167118 2.152040 1.398111 0.000000 21 C 2.413076 2.152003 3.168006 1.398076 2.285267 22 O 3.624176 2.883853 4.332018 2.219755 3.403826 23 O 2.508127 4.330769 2.883409 2.219710 1.219793 21 22 23 21 C 0.000000 22 O 1.219795 0.000000 23 O 3.403777 4.418727 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 -1.074599 -1.289487 0.088853 2 6 0 -0.994609 -0.673022 1.456940 3 6 0 -0.993549 0.670830 1.458135 4 6 0 -1.073187 1.289841 0.091249 5 1 0 -1.065972 -2.406955 0.126648 6 1 0 -0.949210 -1.317270 2.339505 7 1 0 -0.946456 1.313325 2.341899 8 1 0 -1.063721 2.407259 0.130966 9 6 0 -2.354179 -0.761792 -0.578843 10 1 0 -3.242421 -1.150283 -0.019541 11 1 0 -2.416251 -1.150727 -1.626552 12 6 0 -2.353741 0.764606 -0.576753 13 1 0 -3.241068 1.152011 -0.015153 14 1 0 -2.416927 1.156540 -1.623191 15 6 0 0.102782 -0.773963 -0.751794 16 6 0 0.103226 0.774836 -0.750900 17 1 0 0.027161 -1.180859 -1.793937 18 1 0 0.026714 1.183090 -1.792419 19 8 0 2.204891 -0.000643 0.108543 20 6 0 1.454202 1.142373 -0.182483 21 6 0 1.453180 -1.142893 -0.182681 22 8 0 2.000779 -2.209924 0.039767 23 8 0 2.003204 2.208803 0.039369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073791 0.8808615 0.6588449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1003220979 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\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_NextEndoOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000030 -0.000129 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170698945 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9966 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 0.000063633 0.000028759 0.000058626 2 6 -0.000035203 0.000094310 -0.000006670 3 6 0.000036997 -0.000069764 0.000026370 4 6 0.000010190 -0.000070191 -0.000016757 5 1 -0.000007582 -0.000005591 0.000000918 6 1 0.000017012 0.000012172 0.000009671 7 1 0.000003305 -0.000017782 -0.000018035 8 1 0.000005772 0.000015450 0.000011100 9 6 -0.000069372 -0.000048383 -0.000019524 10 1 0.000004841 0.000000795 -0.000009544 11 1 0.000008557 -0.000000155 -0.000015896 12 6 -0.000004455 0.000023771 -0.000048223 13 1 -0.000016168 0.000004570 0.000001681 14 1 -0.000020125 -0.000010539 0.000006580 15 6 -0.000003008 -0.000068831 0.000000647 16 6 -0.000031153 0.000108083 -0.000046597 17 1 0.000009856 -0.000000776 -0.000012041 18 1 -0.000008568 0.000003979 0.000013541 19 8 -0.000014402 -0.000008794 0.000006102 20 6 0.000025894 0.000038697 0.000065004 21 6 0.000006611 -0.000017301 0.000005115 22 8 0.000003246 -0.000017206 0.000002774 23 8 0.000014120 0.000004727 -0.000014841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108083 RMS 0.000032316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083217 RMS 0.000015419 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -4.19D-07 DEPred=-4.07D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.72D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00331 0.00575 0.01083 0.01513 0.01973 Eigenvalues --- 0.02354 0.02398 0.02633 0.02828 0.02886 Eigenvalues --- 0.03368 0.03749 0.04428 0.04557 0.04637 Eigenvalues --- 0.04688 0.04975 0.05115 0.05322 0.05503 Eigenvalues --- 0.06132 0.06529 0.07566 0.07795 0.07935 Eigenvalues --- 0.08233 0.08613 0.08913 0.09636 0.10761 Eigenvalues --- 0.12519 0.15713 0.16018 0.16664 0.17752 Eigenvalues --- 0.18056 0.22666 0.24913 0.25393 0.27768 Eigenvalues --- 0.29330 0.29576 0.31017 0.31149 0.31461 Eigenvalues --- 0.31899 0.33659 0.33671 0.33803 0.34060 Eigenvalues --- 0.34587 0.36072 0.37281 0.39396 0.42013 Eigenvalues --- 0.44219 0.48354 0.50663 0.54914 0.60467 Eigenvalues --- 0.63863 0.97153 1.01069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.73982138D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98696 0.10300 -0.04757 -0.11633 0.07394 Iteration 1 RMS(Cart)= 0.00033808 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 -0.00001 0.00002 -0.00007 -0.00005 2.83963 R2 2.11298 -0.00001 0.00002 -0.00003 -0.00001 2.11297 R3 2.90404 0.00008 -0.00002 0.00025 0.00023 2.90427 R4 2.90224 0.00000 -0.00003 -0.00002 -0.00005 2.90219 R5 2.53951 0.00008 0.00008 0.00001 0.00009 2.53961 R6 2.06667 0.00002 0.00001 0.00003 0.00004 2.06671 R7 2.83956 0.00002 0.00006 0.00003 0.00009 2.83964 R8 2.06669 0.00001 0.00001 0.00001 0.00002 2.06670 R9 2.11302 -0.00001 0.00001 -0.00006 -0.00005 2.11297 R10 2.90423 0.00005 0.00000 0.00003 0.00003 2.90427 R11 2.90206 0.00004 0.00006 0.00002 0.00008 2.90215 R12 2.11507 0.00001 0.00001 0.00000 0.00001 2.11508 R13 2.11516 -0.00001 0.00000 -0.00005 -0.00005 2.11511 R14 2.88448 -0.00001 0.00011 -0.00010 0.00001 2.88449 R15 2.11516 -0.00001 0.00003 -0.00006 -0.00003 2.11513 R16 2.11500 0.00002 -0.00002 0.00008 0.00006 2.11507 R17 2.92681 -0.00006 -0.00019 -0.00017 -0.00036 2.92645 R18 2.11897 -0.00001 -0.00003 -0.00002 -0.00005 2.11893 R19 2.85566 0.00001 0.00009 -0.00004 0.00005 2.85571 R20 2.11893 0.00001 0.00000 0.00000 0.00000 2.11893 R21 2.85550 0.00006 0.00012 0.00005 0.00018 2.85567 R22 2.64205 -0.00004 -0.00004 0.00000 -0.00004 2.64201 R23 2.64198 -0.00002 -0.00002 0.00002 0.00000 2.64198 R24 2.30507 -0.00001 -0.00001 0.00002 0.00000 2.30508 R25 2.30508 -0.00001 0.00001 -0.00001 0.00000 2.30508 A1 1.95931 -0.00001 0.00009 0.00002 0.00011 1.95941 A2 1.87446 0.00001 -0.00004 0.00003 -0.00001 1.87445 A3 1.89634 0.00000 0.00000 0.00004 0.00005 1.89638 A4 1.94366 0.00000 -0.00004 -0.00006 -0.00010 1.94356 A5 1.92629 0.00000 -0.00005 0.00002 -0.00003 1.92626 A6 1.86006 -0.00001 0.00005 -0.00006 -0.00001 1.86005 A7 1.99445 -0.00001 0.00000 -0.00002 -0.00002 1.99443 A8 2.08892 0.00000 -0.00002 0.00003 0.00001 2.08893 A9 2.19980 0.00000 0.00002 0.00000 0.00001 2.19981 A10 1.99446 -0.00002 -0.00002 -0.00002 -0.00004 1.99442 A11 2.19967 0.00002 0.00005 0.00007 0.00013 2.19980 A12 2.08904 0.00000 -0.00003 -0.00005 -0.00009 2.08896 A13 1.95942 -0.00001 0.00009 -0.00008 0.00000 1.95943 A14 1.87419 0.00002 0.00000 0.00013 0.00013 1.87433 A15 1.89662 -0.00001 -0.00001 -0.00008 -0.00009 1.89654 A16 1.94338 0.00000 -0.00003 0.00009 0.00006 1.94344 A17 1.92636 0.00001 0.00002 -0.00006 -0.00005 1.92632 A18 1.86014 -0.00001 -0.00007 0.00000 -0.00007 1.86007 A19 1.90127 0.00000 0.00001 -0.00006 -0.00005 1.90122 A20 1.91087 0.00000 -0.00001 0.00005 0.00005 1.91091 A21 1.92043 0.00000 -0.00002 0.00002 0.00000 1.92043 A22 1.87877 0.00000 -0.00003 -0.00002 -0.00004 1.87873 A23 1.92479 0.00000 -0.00006 -0.00001 -0.00007 1.92472 A24 1.92707 0.00000 0.00010 0.00001 0.00011 1.92718 A25 1.92047 0.00000 0.00001 -0.00007 -0.00006 1.92041 A26 1.90093 0.00001 0.00008 0.00003 0.00012 1.90105 A27 1.91108 0.00000 -0.00001 0.00001 -0.00001 1.91107 A28 1.92471 0.00000 0.00002 -0.00002 0.00000 1.92471 A29 1.92718 0.00000 -0.00005 0.00008 0.00002 1.92721 A30 1.87880 0.00000 -0.00005 -0.00002 -0.00007 1.87873 A31 1.91301 0.00001 0.00004 -0.00003 0.00000 1.91301 A32 1.91263 -0.00001 -0.00001 -0.00013 -0.00014 1.91249 A33 1.97902 0.00000 -0.00015 0.00009 -0.00006 1.97896 A34 1.94274 0.00000 0.00010 0.00004 0.00014 1.94288 A35 1.81694 0.00000 0.00000 0.00004 0.00004 1.81698 A36 1.89831 0.00000 0.00002 0.00001 0.00004 1.89835 A37 1.91288 0.00001 0.00006 0.00005 0.00011 1.91299 A38 1.91240 -0.00001 -0.00005 -0.00003 -0.00008 1.91232 A39 1.97908 0.00000 -0.00005 0.00001 -0.00005 1.97903 A40 1.94286 0.00000 0.00008 -0.00001 0.00007 1.94293 A41 1.81698 -0.00001 0.00000 0.00002 0.00002 1.81700 A42 1.89849 0.00000 -0.00003 -0.00004 -0.00007 1.89842 A43 1.91335 -0.00002 -0.00005 -0.00001 -0.00006 1.91329 A44 1.93852 0.00001 0.00002 -0.00004 -0.00002 1.93850 A45 2.32329 -0.00001 0.00003 -0.00002 0.00000 2.32329 A46 2.02110 -0.00001 -0.00004 0.00007 0.00002 2.02112 A47 1.93849 0.00002 0.00002 -0.00001 0.00001 1.93850 A48 2.32323 0.00000 0.00005 0.00000 0.00005 2.32328 A49 2.02120 -0.00002 -0.00007 0.00001 -0.00006 2.02114 D1 3.13459 0.00000 0.00001 0.00024 0.00026 3.13485 D2 -0.01271 0.00000 0.00008 0.00030 0.00037 -0.01234 D3 -1.00646 0.00000 -0.00001 0.00020 0.00019 -1.00627 D4 2.12942 0.00001 0.00005 0.00026 0.00031 2.12973 D5 0.99918 0.00000 0.00002 0.00017 0.00020 0.99937 D6 -2.14813 0.00000 0.00009 0.00023 0.00031 -2.14781 D7 -1.15166 0.00000 0.00026 0.00022 0.00047 -1.15118 D8 3.08125 0.00001 0.00028 0.00024 0.00053 3.08178 D9 0.96033 0.00001 0.00017 0.00019 0.00036 0.96068 D10 1.00011 0.00000 0.00031 0.00022 0.00053 1.00064 D11 -1.05017 0.00001 0.00034 0.00025 0.00059 -1.04958 D12 3.11209 0.00001 0.00023 0.00019 0.00042 3.11251 D13 3.10185 0.00000 0.00025 0.00018 0.00043 3.10229 D14 1.05158 0.00000 0.00028 0.00021 0.00048 1.05206 D15 -1.06935 0.00000 0.00017 0.00015 0.00031 -1.06903 D16 -0.95147 -0.00001 0.00002 0.00017 0.00019 -0.95128 D17 -3.08824 -0.00001 -0.00012 0.00023 0.00011 -3.08813 D18 1.07036 -0.00001 -0.00004 0.00025 0.00021 1.07057 D19 -3.10678 0.00000 -0.00006 0.00011 0.00005 -3.10673 D20 1.03963 0.00000 -0.00019 0.00017 -0.00003 1.03960 D21 -1.08495 0.00000 -0.00012 0.00018 0.00007 -1.08488 D22 1.06352 0.00000 0.00000 0.00020 0.00020 1.06372 D23 -1.07325 0.00000 -0.00014 0.00026 0.00012 -1.07313 D24 3.08536 0.00000 -0.00007 0.00028 0.00021 3.08557 D25 0.00046 0.00000 -0.00008 -0.00025 -0.00033 0.00013 D26 3.13622 0.00000 -0.00009 -0.00035 -0.00044 3.13578 D27 -3.13500 0.00000 -0.00015 -0.00031 -0.00046 -3.13545 D28 0.00076 0.00000 -0.00016 -0.00041 -0.00056 0.00020 D29 -3.13550 0.00001 0.00005 0.00033 0.00038 -3.13512 D30 1.00602 0.00000 0.00004 0.00017 0.00021 1.00623 D31 -0.99972 0.00001 0.00013 0.00014 0.00026 -0.99945 D32 0.01152 0.00001 0.00006 0.00042 0.00048 0.01200 D33 -2.13015 0.00000 0.00005 0.00026 0.00031 -2.12984 D34 2.14730 0.00001 0.00013 0.00023 0.00036 2.14767 D35 -0.96158 0.00000 0.00012 0.00021 0.00033 -0.96125 D36 1.15013 0.00000 0.00020 0.00016 0.00036 1.15049 D37 -3.08281 0.00000 0.00018 0.00016 0.00034 -3.08248 D38 -3.11313 -0.00001 0.00003 0.00016 0.00019 -3.11294 D39 -1.00142 0.00000 0.00011 0.00011 0.00023 -1.00120 D40 1.04882 0.00000 0.00010 0.00011 0.00020 1.04902 D41 1.06833 -0.00001 0.00007 0.00019 0.00026 1.06859 D42 -3.10314 -0.00001 0.00016 0.00014 0.00029 -3.10285 D43 -1.05290 -0.00001 0.00014 0.00013 0.00027 -1.05263 D44 0.95050 0.00001 -0.00002 0.00024 0.00022 0.95072 D45 3.08718 0.00001 0.00009 0.00025 0.00033 3.08751 D46 -1.07133 0.00001 -0.00002 0.00017 0.00015 -1.07118 D47 3.10619 0.00000 0.00010 0.00004 0.00014 3.10634 D48 -1.04031 0.00000 0.00020 0.00005 0.00025 -1.04006 D49 1.08436 0.00000 0.00009 -0.00002 0.00007 1.08443 D50 -1.06436 0.00000 0.00003 0.00012 0.00015 -1.06422 D51 1.07232 0.00000 0.00013 0.00013 0.00026 1.07257 D52 -3.08619 0.00000 0.00002 0.00005 0.00007 -3.08612 D53 0.00091 0.00000 -0.00020 -0.00031 -0.00051 0.00040 D54 -2.09647 -0.00001 -0.00033 -0.00029 -0.00062 -2.09709 D55 2.11252 0.00000 -0.00024 -0.00030 -0.00054 2.11197 D56 2.09873 0.00000 -0.00024 -0.00038 -0.00062 2.09811 D57 0.00135 -0.00001 -0.00037 -0.00036 -0.00072 0.00062 D58 -2.07285 0.00000 -0.00028 -0.00037 -0.00065 -2.07350 D59 -2.11032 0.00000 -0.00025 -0.00040 -0.00065 -2.11097 D60 2.07548 -0.00001 -0.00037 -0.00038 -0.00075 2.07473 D61 0.00129 -0.00001 -0.00029 -0.00039 -0.00068 0.00061 D62 0.00078 0.00000 -0.00003 -0.00035 -0.00038 0.00040 D63 -2.11766 0.00000 -0.00006 -0.00035 -0.00040 -2.11806 D64 2.12315 0.00000 -0.00006 -0.00030 -0.00037 2.12279 D65 2.11952 -0.00001 0.00005 -0.00052 -0.00046 2.11906 D66 0.00108 -0.00001 0.00002 -0.00051 -0.00049 0.00060 D67 -2.04129 0.00000 0.00002 -0.00047 -0.00045 -2.04174 D68 -2.12157 -0.00001 0.00013 -0.00046 -0.00033 -2.12190 D69 2.04318 -0.00001 0.00010 -0.00045 -0.00035 2.04283 D70 0.00080 0.00000 0.00009 -0.00041 -0.00032 0.00049 D71 -2.09640 -0.00001 -0.00015 0.00029 0.00014 -2.09626 D72 1.07188 -0.00001 -0.00031 0.00030 -0.00001 1.07188 D73 -0.01850 0.00000 -0.00018 0.00032 0.00014 -0.01837 D74 -3.13340 0.00000 -0.00034 0.00033 -0.00001 -3.13341 D75 2.05423 0.00000 -0.00006 0.00039 0.00033 2.05456 D76 -1.06067 0.00000 -0.00021 0.00040 0.00019 -1.06049 D77 2.09490 0.00001 0.00006 0.00048 0.00054 2.09544 D78 -1.07369 0.00002 0.00017 0.00045 0.00063 -1.07307 D79 0.01710 0.00000 0.00002 0.00040 0.00042 0.01752 D80 3.13170 0.00000 0.00013 0.00037 0.00050 3.13220 D81 -2.05586 0.00001 -0.00006 0.00041 0.00035 -2.05551 D82 1.05873 0.00001 0.00005 0.00039 0.00044 1.05917 D83 -0.02968 0.00000 -0.00013 -0.00021 -0.00035 -0.03003 D84 3.13380 0.00000 -0.00023 -0.00019 -0.00042 3.13338 D85 0.03025 0.00000 0.00020 -0.00008 0.00012 0.03037 D86 -3.13299 0.00000 0.00033 -0.00009 0.00024 -3.13274 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-9.699669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5368 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0936 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1182 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5369 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.5357 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1192 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5264 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1192 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5488 -DE/DX = -0.0001 ! ! R18 R(15,17) 1.1213 -DE/DX = 0.0 ! ! R19 R(15,21) 1.5112 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(16,20) 1.5111 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.3981 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3981 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2198 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.2599 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.3987 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.6522 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.3638 -DE/DX = 0.0 ! ! A5 A(5,1,15) 110.3685 -DE/DX = 0.0 ! ! A6 A(9,1,15) 106.5735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2734 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.6865 -DE/DX = 0.0 ! ! A9 A(3,2,6) 126.0392 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2741 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.0317 -DE/DX = 0.0 ! ! A12 A(4,3,7) 119.6934 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.2667 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.3833 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.6684 -DE/DX = 0.0 ! ! A16 A(8,4,12) 111.3476 -DE/DX = 0.0 ! ! A17 A(8,4,16) 110.3726 -DE/DX = 0.0 ! ! A18 A(12,4,16) 106.5781 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.9348 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.4846 -DE/DX = 0.0 ! ! A21 A(1,9,12) 110.0323 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6458 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2821 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4127 -DE/DX = 0.0 ! ! A25 A(4,12,9) 110.035 -DE/DX = 0.0 ! ! A26 A(4,12,13) 108.9155 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.4968 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.2779 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.4194 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6474 -DE/DX = 0.0 ! ! A31 A(1,15,16) 109.6075 -DE/DX = 0.0 ! ! A32 A(1,15,17) 109.5855 -DE/DX = 0.0 ! ! A33 A(1,15,21) 113.3894 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.311 -DE/DX = 0.0 ! ! A35 A(16,15,21) 104.103 -DE/DX = 0.0 ! ! A36 A(17,15,21) 108.7653 -DE/DX = 0.0 ! ! A37 A(4,16,15) 109.6 -DE/DX = 0.0 ! ! A38 A(4,16,18) 109.5722 -DE/DX = 0.0 ! ! A39 A(4,16,20) 113.3927 -DE/DX = 0.0 ! ! A40 A(15,16,18) 111.3176 -DE/DX = 0.0 ! ! A41 A(15,16,20) 104.1052 -DE/DX = 0.0 ! ! A42 A(18,16,20) 108.7753 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.6268 -DE/DX = 0.0 ! ! A44 A(16,20,19) 111.0693 -DE/DX = 0.0 ! ! A45 A(16,20,23) 133.1147 -DE/DX = 0.0 ! ! A46 A(19,20,23) 115.8002 -DE/DX = 0.0 ! ! A47 A(15,21,19) 111.0672 -DE/DX = 0.0 ! ! A48 A(15,21,22) 133.111 -DE/DX = 0.0 ! ! A49 A(19,21,22) 115.8063 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.5991 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.7283 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -57.6658 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 122.0069 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 57.2487 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) -123.0786 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -65.9851 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 176.5426 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 55.0226 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 57.3021 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -60.1702 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 178.3098 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 177.7232 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 60.2509 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -61.2691 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -54.5153 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -176.9434 -DE/DX = 0.0 ! ! D18 D(2,1,15,21) 61.3272 -DE/DX = 0.0 ! ! D19 D(5,1,15,16) -178.0056 -DE/DX = 0.0 ! ! D20 D(5,1,15,17) 59.5663 -DE/DX = 0.0 ! ! D21 D(5,1,15,21) -62.1631 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 60.9353 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -61.4927 -DE/DX = 0.0 ! ! D24 D(9,1,15,21) 176.7779 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0262 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 179.6922 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -179.6221 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0438 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -179.6509 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 57.6406 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -57.2795 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 0.6601 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -122.0484 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 123.0315 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -55.0943 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 65.8977 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -176.6322 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -178.3693 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -57.3773 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 60.0927 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) 61.211 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) -177.797 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) -60.327 -DE/DX = 0.0 ! ! D44 D(3,4,16,15) 54.4596 -DE/DX = 0.0 ! ! D45 D(3,4,16,18) 176.8824 -DE/DX = 0.0 ! ! D46 D(3,4,16,20) -61.3829 -DE/DX = 0.0 ! ! D47 D(8,4,16,15) 177.9719 -DE/DX = 0.0 ! ! D48 D(8,4,16,18) -59.6053 -DE/DX = 0.0 ! ! D49 D(8,4,16,20) 62.1294 -DE/DX = 0.0 ! ! D50 D(12,4,16,15) -60.9835 -DE/DX = 0.0 ! ! D51 D(12,4,16,18) 61.4393 -DE/DX = 0.0 ! ! D52 D(12,4,16,20) -176.8259 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) 0.0523 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.1189 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 121.0383 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.2484 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0772 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.7655 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.9124 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.9164 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0736 -DE/DX = 0.0 ! ! D62 D(1,15,16,4) 0.0447 -DE/DX = 0.0 ! ! D63 D(1,15,16,18) -121.3327 -DE/DX = 0.0 ! ! D64 D(1,15,16,20) 121.6476 -DE/DX = 0.0 ! ! D65 D(17,15,16,4) 121.4396 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0622 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -116.9575 -DE/DX = 0.0 ! ! D68 D(21,15,16,4) -121.5569 -DE/DX = 0.0 ! ! D69 D(21,15,16,18) 117.0656 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) 0.046 -DE/DX = 0.0 ! ! D71 D(1,15,21,19) -120.1149 -DE/DX = 0.0 ! ! D72 D(1,15,21,22) 61.4144 -DE/DX = 0.0 ! ! D73 D(16,15,21,19) -1.0601 -DE/DX = 0.0 ! ! D74 D(16,15,21,22) -179.5307 -DE/DX = 0.0 ! ! D75 D(17,15,21,19) 117.6985 -DE/DX = 0.0 ! ! D76 D(17,15,21,22) -60.7721 -DE/DX = 0.0 ! ! D77 D(4,16,20,19) 120.0289 -DE/DX = 0.0 ! ! D78 D(4,16,20,23) -61.518 -DE/DX = 0.0 ! ! D79 D(15,16,20,19) 0.98 -DE/DX = 0.0 ! ! D80 D(15,16,20,23) 179.4331 -DE/DX = 0.0 ! ! D81 D(18,16,20,19) -117.7921 -DE/DX = 0.0 ! ! D82 D(18,16,20,23) 60.661 -DE/DX = 0.0 ! ! D83 D(21,19,20,16) -1.7008 -DE/DX = 0.0 ! ! D84 D(21,19,20,23) 179.5534 -DE/DX = 0.0 ! ! D85 D(20,19,21,15) 1.7332 -DE/DX = 0.0 ! ! D86 D(20,19,21,22) -179.5069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010097 1.222012 0.252239 2 6 0 1.370885 0.686187 -0.000487 3 6 0 1.471796 -0.650145 0.099383 4 6 0 0.183519 -1.342934 0.443300 5 1 0 -0.054202 2.336079 0.167682 6 1 0 2.182971 1.376183 -0.246371 7 1 0 2.380740 -1.239627 -0.050239 8 1 0 0.306921 -2.451336 0.523962 9 6 0 -0.956178 0.546408 -0.752794 10 1 0 -0.686545 0.880400 -1.786460 11 1 0 -2.007824 0.873969 -0.553893 12 6 0 -0.841061 -0.971482 -0.640294 13 1 0 -0.511540 -1.408933 -1.616448 14 1 0 -1.833982 -1.420548 -0.385178 15 6 0 -0.462804 0.773653 1.649634 16 6 0 -0.347176 -0.766575 1.764121 17 1 0 -1.514075 1.118126 1.832692 18 1 0 -1.337747 -1.232835 2.006314 19 8 0 0.985663 0.240208 3.486600 20 6 0 0.589021 -0.979866 2.930894 21 6 0 0.419390 1.292777 2.761308 22 8 0 0.701211 2.415260 3.146677 23 8 0 1.028578 -1.979058 3.475228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502694 0.000000 3 C 2.392560 1.343853 0.000000 4 C 2.579330 2.392513 1.502629 0.000000 5 H 1.118141 2.186618 3.354231 3.696973 0.000000 6 H 2.254313 1.093635 2.175160 3.444859 2.469369 7 H 3.444890 2.175097 1.093644 2.254337 4.331525 8 H 3.697001 3.354268 2.186661 1.118163 4.814217 9 C 1.536751 2.449638 2.837781 2.509814 2.205393 10 H 2.174989 2.731380 3.249216 3.266811 2.517445 11 H 2.182177 3.428877 3.854536 3.272772 2.544616 12 C 2.509688 2.837239 2.449426 1.536853 3.494557 13 H 3.265779 3.247211 2.730101 2.174862 4.173414 14 H 3.273527 3.854542 3.428773 2.182363 4.193508 15 C 1.535800 2.468393 2.858873 2.520499 2.191874 16 C 2.520692 2.859387 2.468515 1.535707 3.501559 17 H 2.184164 3.445303 3.878991 3.296824 2.527231 18 H 3.296318 3.878993 3.445206 2.183892 4.214879 19 O 3.523714 3.536533 3.535858 3.522988 4.060691 20 C 3.518864 3.461220 2.984202 2.546443 4.364009 21 C 2.546545 2.983422 3.459531 3.517921 2.835430 22 O 3.210540 3.652779 4.390502 4.658355 3.074302 23 O 4.659759 4.393325 3.654967 3.211132 5.543707 6 7 8 9 10 6 H 0.000000 7 H 2.630597 0.000000 8 H 4.331613 2.469548 0.000000 9 C 3.286221 3.849484 3.494566 0.000000 10 H 3.294207 4.113055 4.174384 1.119248 0.000000 11 H 4.231968 4.896984 4.192549 1.119293 1.806942 12 C 3.848568 3.286347 2.205295 1.526400 2.183354 13 H 4.110276 3.293472 2.517506 2.183337 2.302298 14 H 4.896619 4.231879 2.544116 2.185085 2.928235 15 C 3.310287 3.876675 3.501452 2.463071 3.445025 16 C 3.877516 3.310167 2.191861 2.903390 3.928654 17 H 4.249382 4.926867 4.215431 2.706076 3.720158 18 H 4.927172 4.249306 2.527260 3.305145 4.390326 19 O 4.081550 4.079875 4.059842 4.673004 5.568777 20 C 4.264582 3.487820 2.835158 4.276297 5.228870 21 C 3.487594 4.262014 4.363112 3.846839 4.698440 22 O 3.845525 5.138024 5.542369 4.630920 5.349533 23 O 5.142039 3.847599 3.074704 5.309747 6.229246 11 12 13 14 15 11 H 0.000000 12 C 2.185060 0.000000 13 H 2.929084 1.119297 0.000000 14 H 2.307269 1.119212 1.806935 0.000000 15 C 2.693080 2.903850 3.928530 3.291672 0.000000 16 C 3.289730 2.463153 3.444980 2.694023 1.548800 17 H 2.449324 3.306821 4.391773 3.386170 1.121313 18 H 3.382645 2.705464 3.719951 2.449637 2.217824 19 O 5.068353 4.672940 5.567978 5.069435 2.399389 20 C 4.724833 3.846893 4.698260 4.130554 2.413047 21 C 4.130051 4.276272 5.227869 4.726541 1.511150 22 O 4.838250 5.309404 6.227566 5.797812 2.508175 23 O 5.795974 4.631229 5.349969 4.838276 3.624146 16 17 18 19 20 16 C 0.000000 17 H 2.217759 0.000000 18 H 1.121288 2.363949 0.000000 19 O 2.399376 3.123275 3.123993 0.000000 20 C 1.511065 3.167118 2.152040 1.398111 0.000000 21 C 2.413076 2.152003 3.168006 1.398076 2.285267 22 O 3.624176 2.883853 4.332018 2.219755 3.403826 23 O 2.508127 4.330769 2.883409 2.219710 1.219793 21 22 23 21 C 0.000000 22 O 1.219795 0.000000 23 O 3.403777 4.418727 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 -1.074599 -1.289487 0.088853 2 6 0 -0.994609 -0.673022 1.456940 3 6 0 -0.993549 0.670830 1.458135 4 6 0 -1.073187 1.289841 0.091249 5 1 0 -1.065972 -2.406955 0.126648 6 1 0 -0.949210 -1.317270 2.339505 7 1 0 -0.946456 1.313325 2.341899 8 1 0 -1.063721 2.407259 0.130966 9 6 0 -2.354179 -0.761792 -0.578843 10 1 0 -3.242421 -1.150283 -0.019541 11 1 0 -2.416251 -1.150727 -1.626552 12 6 0 -2.353741 0.764606 -0.576753 13 1 0 -3.241068 1.152011 -0.015153 14 1 0 -2.416927 1.156540 -1.623191 15 6 0 0.102782 -0.773963 -0.751794 16 6 0 0.103226 0.774836 -0.750900 17 1 0 0.027161 -1.180859 -1.793937 18 1 0 0.026714 1.183090 -1.792419 19 8 0 2.204891 -0.000643 0.108543 20 6 0 1.454202 1.142373 -0.182483 21 6 0 1.453180 -1.142893 -0.182681 22 8 0 2.000779 -2.209924 0.039767 23 8 0 2.003204 2.208803 0.039369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073791 0.8808615 0.6588449 ********************************************************************** 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 -- -1.59077 -1.48408 -1.45152 -1.37191 -1.21483 Alpha occ. eigenvalues -- -1.21129 -1.18016 -0.97684 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69272 -0.68468 -0.66531 Alpha occ. eigenvalues -- -0.64925 -0.62799 -0.60256 -0.58584 -0.56479 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51029 -0.48051 -0.46137 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38710 Alpha virt. eigenvalues -- 0.01077 0.01957 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09016 0.09331 0.09996 0.11507 0.11967 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14447 0.14623 0.15556 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167213 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067369 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876660 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876669 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155982 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902567 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913124 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.902585 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913089 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137610 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.137593 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859786 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859763 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245518 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692893 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.692909 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254955 Mulliken charges: 1 1 C -0.067337 2 C -0.167213 3 C -0.167244 4 C -0.067369 5 H 0.123340 6 H 0.150922 7 H 0.150915 8 H 0.123331 9 C -0.155982 10 H 0.097433 11 H 0.086876 12 C -0.156004 13 H 0.097415 14 H 0.086911 15 C -0.137610 16 C -0.137593 17 H 0.140214 18 H 0.140237 19 O -0.245518 20 C 0.307107 21 C 0.307091 22 O -0.254968 23 O -0.254955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056003 2 C -0.016291 3 C -0.016329 4 C 0.055962 9 C 0.028328 12 C 0.028322 15 C 0.002604 16 C 0.002643 19 O -0.245518 20 C 0.307107 21 C 0.307091 22 O -0.254968 23 O -0.254955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2982 Y= 0.0026 Z= -1.7626 Tot= 5.5837 N-N= 4.731003220979D+02 E-N=-8.478850055323D+02 KE=-4.736025198980D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RAM1|ZDO|C10H10O3|JRH111|01-Nov-20 13|0||# opt am1 geom=connectivity||JHooton_NextEndoOpt||0,1|C,-0.01009 67456,1.2220124485,0.2522394628|C,1.370885055,0.6861871818,-0.00048710 65|C,1.4717955383,-0.6501453755,0.0993825561|C,0.1835185872,-1.3429341 477,0.4433000024|H,-0.0542021948,2.3360787444,0.1676815325|H,2.1829713 638,1.3761825735,-0.2463708675|H,2.3807404152,-1.2396273803,-0.0502388 559|H,0.3069213646,-2.4513355776,0.5239619567|C,-0.9561778401,0.546408 0282,-0.7527944863|H,-0.6865450506,0.8803998954,-1.7864598904|H,-2.007 8240343,0.8739691424,-0.5538927957|C,-0.84106146,-0.9714815395,-0.6402 938308|H,-0.5115398461,-1.4089329849,-1.6164479146|H,-1.8339820728,-1. 420547525,-0.3851782397|C,-0.4628041412,0.7736532389,1.6496336716|C,-0 .347175973,-0.7665750384,1.7641210794|H,-1.5140754902,1.1181258903,1.8 326916959|H,-1.3377466621,-1.2328353062,2.0063141797|O,0.9856631394,0. 2402079997,3.4865996223|C,0.5890208942,-0.9798663352,2.9308939788|C,0. 4193895354,1.2927772676,2.7613079283|O,0.7012114977,2.415260098,3.1466 766972|O,1.0285776699,-1.9790583584,3.4752280237||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.1601707|RMSD=2.846e-009|RMSF=3.232e-005|Dipole=-1 .2261328,-0.2265112,-1.8086342|PG=C01 [X(C10H10O3)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 13:02:50 2013.