Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3124. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\endo.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- endo ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81365 1.0105 0. C -0.73131 0.38301 -1.37427 C 0.56137 0.90174 -2.06638 C 0.56137 2.45851 -2.06638 C -0.73131 2.97724 -1.37427 C -0.81365 2.34975 0. H -0.86536 0.40169 0.89811 H -0.75704 -0.70885 -1.34067 H 1.43304 0.51212 -1.5319 H 1.43304 2.84813 -1.5319 H -0.75704 4.0691 -1.34067 H -0.86536 2.95857 0.8981 H 0.61148 2.85086 -3.08934 H 0.61148 0.50938 -3.08934 C -3.27395 0.53131 -1.62728 C -1.92768 0.91046 -2.22471 C -1.92768 2.44978 -2.22471 C -3.27395 2.82894 -1.62728 H -1.87212 0.48258 -3.23201 H -1.87213 2.87767 -3.23201 O -3.71845 -0.56123 -1.41961 O -3.71845 3.92148 -1.41961 O -3.99279 1.68012 -1.31667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 estimate D2E/DX2 ! ! R2 R(1,6) 1.3393 estimate D2E/DX2 ! ! R3 R(1,7) 1.0862 estimate D2E/DX2 ! ! R4 R(2,3) 1.5553 estimate D2E/DX2 ! ! R5 R(2,8) 1.0927 estimate D2E/DX2 ! ! R6 R(2,16) 1.5597 estimate D2E/DX2 ! ! R7 R(3,4) 1.5568 estimate D2E/DX2 ! ! R8 R(3,9) 1.0942 estimate D2E/DX2 ! ! R9 R(3,14) 1.0968 estimate D2E/DX2 ! ! R10 R(4,5) 1.5553 estimate D2E/DX2 ! ! R11 R(4,10) 1.0942 estimate D2E/DX2 ! ! R12 R(4,13) 1.0968 estimate D2E/DX2 ! ! R13 R(5,6) 1.513 estimate D2E/DX2 ! ! R14 R(5,11) 1.0927 estimate D2E/DX2 ! ! R15 R(5,17) 1.5597 estimate D2E/DX2 ! ! R16 R(6,12) 1.0862 estimate D2E/DX2 ! ! R17 R(15,16) 1.5209 estimate D2E/DX2 ! ! R18 R(15,21) 1.1977 estimate D2E/DX2 ! ! R19 R(15,23) 1.3903 estimate D2E/DX2 ! ! R20 R(16,17) 1.5393 estimate D2E/DX2 ! ! R21 R(16,19) 1.0958 estimate D2E/DX2 ! ! R22 R(17,18) 1.5209 estimate D2E/DX2 ! ! R23 R(17,20) 1.0958 estimate D2E/DX2 ! ! R24 R(18,22) 1.1977 estimate D2E/DX2 ! ! R25 R(18,23) 1.3903 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5026 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4085 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.0888 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1257 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.6569 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.2558 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.5013 estimate D2E/DX2 ! ! A8 A(3,2,16) 106.3844 estimate D2E/DX2 ! ! A9 A(8,2,16) 109.6708 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4821 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.0243 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.4941 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.8593 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.9612 estimate D2E/DX2 ! ! A15 A(9,3,14) 106.9665 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4822 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.8593 estimate D2E/DX2 ! ! A18 A(3,4,13) 110.9612 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.0244 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.4942 estimate D2E/DX2 ! ! A21 A(10,4,13) 106.9665 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.1258 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.5013 estimate D2E/DX2 ! ! A24 A(4,5,17) 106.3845 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.6569 estimate D2E/DX2 ! ! A26 A(6,5,17) 108.2558 estimate D2E/DX2 ! ! A27 A(11,5,17) 109.6708 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.5026 estimate D2E/DX2 ! ! A29 A(1,6,12) 124.0887 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.4086 estimate D2E/DX2 ! ! A31 A(16,15,21) 128.6134 estimate D2E/DX2 ! ! A32 A(16,15,23) 109.8428 estimate D2E/DX2 ! ! A33 A(21,15,23) 121.5433 estimate D2E/DX2 ! ! A34 A(2,16,15) 112.3636 estimate D2E/DX2 ! ! A35 A(2,16,17) 109.7655 estimate D2E/DX2 ! ! A36 A(2,16,19) 109.2854 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.4358 estimate D2E/DX2 ! ! A38 A(15,16,19) 107.9757 estimate D2E/DX2 ! ! A39 A(17,16,19) 112.9837 estimate D2E/DX2 ! ! A40 A(5,17,16) 109.7655 estimate D2E/DX2 ! ! A41 A(5,17,18) 112.3636 estimate D2E/DX2 ! ! A42 A(5,17,20) 109.2855 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.4357 estimate D2E/DX2 ! ! A44 A(16,17,20) 112.9836 estimate D2E/DX2 ! ! A45 A(18,17,20) 107.9756 estimate D2E/DX2 ! ! A46 A(17,18,22) 128.6134 estimate D2E/DX2 ! ! A47 A(17,18,23) 109.8428 estimate D2E/DX2 ! ! A48 A(22,18,23) 121.5433 estimate D2E/DX2 ! ! A49 A(15,23,18) 111.4397 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6657 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -178.6543 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -57.2018 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.2045 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 1.4756 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 122.9281 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.8661 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.8662 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0001 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.641 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.792 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -176.4961 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -179.0153 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.5823 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 59.1296 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 61.4511 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -177.1158 estimate D2E/DX2 ! ! D19 D(16,2,3,14) -60.4039 estimate D2E/DX2 ! ! D20 D(1,2,16,15) -61.3729 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 54.3671 estimate D2E/DX2 ! ! D22 D(1,2,16,19) 178.7915 estimate D2E/DX2 ! ! D23 D(3,2,16,15) -177.3776 estimate D2E/DX2 ! ! D24 D(3,2,16,17) -61.6376 estimate D2E/DX2 ! ! D25 D(3,2,16,19) 62.7868 estimate D2E/DX2 ! ! D26 D(8,2,16,15) 61.904 estimate D2E/DX2 ! ! D27 D(8,2,16,17) 177.644 estimate D2E/DX2 ! ! D28 D(8,2,16,19) -57.9316 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.3196 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -120.9698 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.3195 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0001 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 118.7106 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 120.9699 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -118.7106 estimate D2E/DX2 ! ! D37 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.641 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.0153 estimate D2E/DX2 ! ! D40 D(3,4,5,17) -61.4512 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.792 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 57.5822 estimate D2E/DX2 ! ! D43 D(10,4,5,17) 177.1157 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 176.4961 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -59.1296 estimate D2E/DX2 ! ! D46 D(13,4,5,17) 60.4039 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.6657 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 122.2044 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 178.6543 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -1.4756 estimate D2E/DX2 ! ! D51 D(17,5,6,1) 57.2018 estimate D2E/DX2 ! ! D52 D(17,5,6,12) -122.9281 estimate D2E/DX2 ! ! D53 D(4,5,17,16) 61.6375 estimate D2E/DX2 ! ! D54 D(4,5,17,18) 177.3775 estimate D2E/DX2 ! ! D55 D(4,5,17,20) -62.7868 estimate D2E/DX2 ! ! D56 D(6,5,17,16) -54.3672 estimate D2E/DX2 ! ! D57 D(6,5,17,18) 61.3728 estimate D2E/DX2 ! ! D58 D(6,5,17,20) -178.7916 estimate D2E/DX2 ! ! D59 D(11,5,17,16) -177.6441 estimate D2E/DX2 ! ! D60 D(11,5,17,18) -61.9041 estimate D2E/DX2 ! ! D61 D(11,5,17,20) 57.9316 estimate D2E/DX2 ! ! D62 D(21,15,16,2) -60.5026 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -179.4172 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 60.0913 estimate D2E/DX2 ! ! D65 D(23,15,16,2) 119.2504 estimate D2E/DX2 ! ! D66 D(23,15,16,17) 0.3358 estimate D2E/DX2 ! ! D67 D(23,15,16,19) -120.1557 estimate D2E/DX2 ! ! D68 D(16,15,23,18) -0.5774 estimate D2E/DX2 ! ! D69 D(21,15,23,18) 179.1962 estimate D2E/DX2 ! ! D70 D(2,16,17,5) 0.0 estimate D2E/DX2 ! ! D71 D(2,16,17,18) -120.6628 estimate D2E/DX2 ! ! D72 D(2,16,17,20) 122.2507 estimate D2E/DX2 ! ! D73 D(15,16,17,5) 120.6629 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -117.0864 estimate D2E/DX2 ! ! D76 D(19,16,17,5) -122.2506 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 117.0866 estimate D2E/DX2 ! ! D78 D(19,16,17,20) 0.0001 estimate D2E/DX2 ! ! D79 D(5,17,18,22) 60.5025 estimate D2E/DX2 ! ! D80 D(5,17,18,23) -119.2504 estimate D2E/DX2 ! ! D81 D(16,17,18,22) 179.4171 estimate D2E/DX2 ! ! D82 D(16,17,18,23) -0.3358 estimate D2E/DX2 ! ! D83 D(20,17,18,22) -60.0915 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 120.1556 estimate D2E/DX2 ! ! D85 D(17,18,23,15) 0.5774 estimate D2E/DX2 ! ! D86 D(22,18,23,15) -179.196 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 -0.813648 1.010499 0.000000 2 6 0 -0.731305 0.383009 -1.374268 3 6 0 0.561369 0.901738 -2.066382 4 6 0 0.561368 2.458511 -2.066384 5 6 0 -0.731305 2.977241 -1.374271 6 6 0 -0.813648 2.349755 -0.000002 7 1 0 -0.865356 0.401686 0.898106 8 1 0 -0.757042 -0.708847 -1.340669 9 1 0 1.433039 0.512121 -1.531900 10 1 0 1.433039 2.848130 -1.531904 11 1 0 -0.757042 4.069098 -1.340674 12 1 0 -0.865355 2.958569 0.898104 13 1 0 0.611483 2.850861 -3.089339 14 1 0 0.611484 0.509385 -3.089336 15 6 0 -3.273948 0.531313 -1.627281 16 6 0 -1.927675 0.910464 -2.224710 17 6 0 -1.927675 2.449785 -2.224711 18 6 0 -3.273948 2.828936 -1.627282 19 1 0 -1.872124 0.482580 -3.232009 20 1 0 -1.872126 2.877667 -3.232011 21 8 0 -3.718453 -0.561233 -1.419611 22 8 0 -3.718452 3.921483 -1.419611 23 8 0 -3.992793 1.680125 -1.316669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512989 0.000000 3 C 2.484439 1.555348 0.000000 4 C 2.873561 2.541208 1.556773 0.000000 5 C 2.400724 2.594232 2.541208 1.555347 0.000000 6 C 1.339256 2.400724 2.873561 2.484438 1.512989 7 H 1.086242 2.276401 3.327730 3.879983 3.437317 8 H 2.180997 1.092676 2.204280 3.506711 3.686331 9 H 2.764543 2.173914 1.094203 2.198617 3.284212 10 H 3.281954 3.284213 2.198617 1.094204 2.173914 11 H 3.340006 3.686332 3.506712 2.204280 1.092677 12 H 2.145750 3.437318 3.879984 3.327730 2.276402 13 H 3.868067 3.291632 2.201825 1.096762 2.181859 14 H 3.438912 2.181860 1.096762 2.201825 3.291632 15 C 2.988434 2.559501 3.878103 4.314690 3.537176 16 C 2.490060 1.559731 2.494090 2.935447 2.534978 17 C 2.874359 2.534979 2.935448 2.494089 1.559730 18 C 3.465232 3.537175 4.314691 3.878102 2.559500 19 H 3.441650 2.182335 2.730617 3.344379 3.313003 20 H 3.879766 3.313005 3.344381 2.730617 2.182335 21 O 3.594931 3.133162 4.568969 5.277692 4.630973 22 O 4.350518 4.630972 5.277693 4.568967 3.133161 23 O 3.505564 3.510432 4.680635 4.680635 3.510432 6 7 8 9 10 6 C 0.000000 7 H 2.145750 0.000000 8 H 3.340006 2.501425 0.000000 9 H 3.281953 3.346602 2.514714 0.000000 10 H 2.764544 4.143990 4.181520 2.336009 0.000000 11 H 2.180997 4.298113 4.777945 4.181520 2.514714 12 H 1.086242 2.556883 4.298113 4.143989 3.346603 13 H 3.438911 4.907059 4.195501 2.927503 1.760842 14 H 3.868068 4.253510 2.532743 1.760843 2.927503 15 C 3.465234 3.492234 2.820454 4.707992 5.247139 16 C 2.874359 3.337567 2.184966 3.454426 3.940676 17 C 2.490059 3.882682 3.482652 3.940676 3.454426 18 C 2.988433 4.250934 4.351192 5.247138 4.707992 19 H 3.879766 4.251820 2.498014 3.716900 4.405711 20 H 3.441649 4.919546 4.205196 4.405712 3.716901 21 O 4.350521 3.799893 2.966138 5.263323 6.178530 22 O 3.594928 5.089297 5.496921 6.178529 5.263322 23 O 3.505564 4.039863 4.022170 5.554297 5.554297 11 12 13 14 15 11 H 0.000000 12 H 2.501426 0.000000 13 H 2.532744 4.253511 0.000000 14 H 4.195502 4.907060 2.341476 0.000000 15 C 4.351193 4.250937 4.755470 4.151466 0.000000 16 C 3.482653 3.882683 3.310596 2.712152 1.520897 17 C 2.184966 3.337568 2.712152 3.310598 2.418658 18 C 2.820454 3.492234 4.151465 4.755471 2.297623 19 H 4.205195 4.919547 3.434736 2.487847 2.131346 20 H 2.498014 4.251821 2.487848 3.434739 3.169486 21 O 5.496922 5.089300 5.760097 4.762621 1.197651 22 O 2.966137 3.799891 4.762621 5.760099 3.425487 23 O 4.022170 4.039865 5.070734 5.070734 1.390319 16 17 18 19 20 16 C 0.000000 17 C 1.539321 0.000000 18 C 2.418658 1.520897 0.000000 19 H 1.095820 2.210799 3.169487 0.000000 20 H 2.210798 1.095820 2.131346 2.395087 0.000000 21 O 2.453765 3.594621 3.425487 2.789850 4.303458 22 O 3.594621 2.453765 1.197652 4.303460 2.789850 23 O 2.383617 2.383617 1.390318 3.098367 3.098366 21 22 23 21 O 0.000000 22 O 4.482716 0.000000 23 O 2.260430 2.260430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965529 -0.669627 1.470474 2 6 0 1.061007 -1.297116 0.097056 3 6 0 2.360240 -0.778388 -0.582666 4 6 0 2.360239 0.778385 -0.582668 5 6 0 1.061008 1.297116 0.097054 6 6 0 0.965529 0.669629 1.470473 7 1 0 0.905236 -1.278440 2.368045 8 1 0 1.034950 -2.388972 0.130408 9 1 0 3.226760 -1.168005 -0.039874 10 1 0 3.226760 1.168004 -0.039878 11 1 0 1.034952 2.388973 0.130403 12 1 0 0.905238 1.278443 2.368043 13 1 0 2.420133 1.170735 -1.605097 14 1 0 2.420133 -1.170741 -1.605094 15 6 0 -1.479100 -1.148812 -0.180256 16 6 0 -0.127176 -0.769661 -0.764785 17 6 0 -0.127176 0.769660 -0.764786 18 6 0 -1.479099 1.148811 -0.180257 19 1 0 -0.061997 -1.197545 -1.771507 20 1 0 -0.061998 1.197542 -1.771509 21 8 0 -1.925571 -2.241357 0.023155 22 8 0 -1.925568 2.241359 0.023155 23 8 0 -2.200882 0.000001 0.123469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838617 0.8934879 0.6624006 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2067437878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718416618 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0025 ********************************************************************** 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) (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) (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) (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 -- -20.53615 -20.47678 -20.47629 -11.35676 -11.35580 Alpha occ. eigenvalues -- -11.22790 -11.22748 -11.21577 -11.21461 -11.19664 Alpha occ. eigenvalues -- -11.19651 -11.19572 -11.19539 -1.50840 -1.43956 Alpha occ. eigenvalues -- -1.38874 -1.20846 -1.08456 -1.06491 -1.03787 Alpha occ. eigenvalues -- -0.93757 -0.87222 -0.85630 -0.83434 -0.78539 Alpha occ. eigenvalues -- -0.73933 -0.71139 -0.69066 -0.68260 -0.65638 Alpha occ. eigenvalues -- -0.64148 -0.61684 -0.61510 -0.60787 -0.58376 Alpha occ. eigenvalues -- -0.58243 -0.56585 -0.55427 -0.53561 -0.52305 Alpha occ. eigenvalues -- -0.48676 -0.48096 -0.46236 -0.45211 -0.44980 Alpha occ. eigenvalues -- -0.42819 -0.37631 Alpha virt. eigenvalues -- 0.14227 0.15607 0.15930 0.22557 0.25671 Alpha virt. eigenvalues -- 0.27720 0.29659 0.29723 0.32019 0.32640 Alpha virt. eigenvalues -- 0.33297 0.34068 0.35390 0.36162 0.37062 Alpha virt. eigenvalues -- 0.38187 0.39542 0.39622 0.41168 0.45700 Alpha virt. eigenvalues -- 0.47112 0.47774 0.53142 0.58207 0.58930 Alpha virt. eigenvalues -- 0.61884 0.66557 0.67539 0.85491 0.87264 Alpha virt. eigenvalues -- 0.90959 0.93095 0.94640 0.96548 0.98552 Alpha virt. eigenvalues -- 0.98687 0.99348 1.01341 1.02702 1.03408 Alpha virt. eigenvalues -- 1.04265 1.07124 1.07452 1.09299 1.11027 Alpha virt. eigenvalues -- 1.14513 1.15084 1.18451 1.19553 1.22049 Alpha virt. eigenvalues -- 1.25553 1.27439 1.28472 1.30027 1.30344 Alpha virt. eigenvalues -- 1.31288 1.32642 1.34950 1.35299 1.37427 Alpha virt. eigenvalues -- 1.38293 1.40228 1.46161 1.48114 1.53789 Alpha virt. eigenvalues -- 1.60478 1.67225 1.69161 1.77046 1.77115 Alpha virt. eigenvalues -- 1.82131 1.88977 1.90657 1.90733 1.96227 Alpha virt. eigenvalues -- 1.96606 2.02652 2.02879 2.10724 2.16468 Alpha virt. eigenvalues -- 2.20206 2.22930 2.46885 2.56339 2.74720 Alpha virt. eigenvalues -- 2.88489 3.34069 3.53225 3.66244 3.88833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388190 0.273053 -0.111465 0.008687 -0.100256 0.480412 2 C 0.273053 5.678149 0.254087 -0.061556 -0.077260 -0.100256 3 C -0.111465 0.254087 5.461451 0.233223 -0.061556 0.008687 4 C 0.008687 -0.061556 0.233223 5.461452 0.254087 -0.111465 5 C -0.100256 -0.077260 -0.061556 0.254087 5.678150 0.273053 6 C 0.480412 -0.100256 0.008687 -0.111465 0.273053 5.388190 7 H 0.400557 -0.026355 0.000887 0.000001 0.002521 -0.030852 8 H -0.031236 0.408386 -0.026483 0.002419 -0.000321 0.002782 9 H -0.001047 -0.041788 0.395275 -0.037829 0.002795 0.000900 10 H 0.000900 0.002795 -0.037829 0.395275 -0.041788 -0.001047 11 H 0.002782 -0.000321 0.002419 -0.026483 0.408386 -0.031236 12 H -0.030852 0.002521 0.000001 0.000887 -0.026355 0.400557 13 H -0.000310 0.003145 -0.041635 0.388548 -0.044781 0.004746 14 H 0.004746 -0.044781 0.388548 -0.041635 0.003145 -0.000310 15 C -0.003197 -0.053856 0.003393 -0.000365 0.005234 0.002574 16 C -0.115088 0.199053 -0.106492 0.001449 -0.047622 0.008324 17 C 0.008324 -0.047622 0.001449 -0.106493 0.199052 -0.115088 18 C 0.002574 0.005234 -0.000365 0.003393 -0.053856 -0.003197 19 H 0.003676 -0.026480 -0.002134 0.000359 0.002002 -0.000179 20 H -0.000179 0.002002 0.000359 -0.002134 -0.026480 0.003676 21 O -0.000504 0.001846 -0.000001 0.000000 -0.000017 0.000006 22 O 0.000006 -0.000017 0.000000 -0.000001 0.001846 -0.000504 23 O -0.000042 0.001188 -0.000030 -0.000030 0.001188 -0.000042 7 8 9 10 11 12 1 C 0.400557 -0.031236 -0.001047 0.000900 0.002782 -0.030852 2 C -0.026355 0.408386 -0.041788 0.002795 -0.000321 0.002521 3 C 0.000887 -0.026483 0.395275 -0.037829 0.002419 0.000001 4 C 0.000001 0.002419 -0.037829 0.395275 -0.026483 0.000887 5 C 0.002521 -0.000321 0.002795 -0.041788 0.408386 -0.026355 6 C -0.030852 0.002782 0.000900 -0.001047 -0.031236 0.400557 7 H 0.401289 -0.001707 0.000086 -0.000004 -0.000031 -0.001107 8 H -0.001707 0.427552 -0.001626 -0.000035 0.000005 -0.000031 9 H 0.000086 -0.001626 0.471804 -0.004067 -0.000035 -0.000004 10 H -0.000004 -0.000035 -0.004067 0.471805 -0.001626 0.000086 11 H -0.000031 0.000005 -0.000035 -0.001626 0.427552 -0.001707 12 H -0.001107 -0.000031 -0.000004 0.000086 -0.001707 0.401289 13 H 0.000001 -0.000041 0.001814 -0.022862 -0.001620 -0.000011 14 H -0.000011 -0.001620 -0.022862 0.001814 -0.000041 0.000001 15 C 0.000048 0.000271 -0.000050 0.000003 -0.000082 0.000012 16 C 0.001273 -0.040067 0.003947 -0.000121 0.002983 -0.000077 17 C -0.000077 0.002983 -0.000121 0.003947 -0.040067 0.001273 18 C 0.000012 -0.000082 0.000003 -0.000050 0.000271 0.000048 19 H -0.000013 -0.001231 0.000030 0.000001 -0.000033 0.000001 20 H 0.000001 -0.000033 0.000001 0.000030 -0.001231 -0.000013 21 O -0.000024 0.002187 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.002187 -0.000024 23 O 0.000001 0.000033 0.000000 0.000000 0.000033 0.000001 13 14 15 16 17 18 1 C -0.000310 0.004746 -0.003197 -0.115088 0.008324 0.002574 2 C 0.003145 -0.044781 -0.053856 0.199053 -0.047622 0.005234 3 C -0.041635 0.388548 0.003393 -0.106492 0.001449 -0.000365 4 C 0.388548 -0.041635 -0.000365 0.001449 -0.106493 0.003393 5 C -0.044781 0.003145 0.005234 -0.047622 0.199052 -0.053856 6 C 0.004746 -0.000310 0.002574 0.008324 -0.115088 -0.003197 7 H 0.000001 -0.000011 0.000048 0.001273 -0.000077 0.000012 8 H -0.000041 -0.001620 0.000271 -0.040067 0.002983 -0.000082 9 H 0.001814 -0.022862 -0.000050 0.003947 -0.000121 0.000003 10 H -0.022862 0.001814 0.000003 -0.000121 0.003947 -0.000050 11 H -0.001620 -0.000041 -0.000082 0.002983 -0.040067 0.000271 12 H -0.000011 0.000001 0.000012 -0.000077 0.001273 0.000048 13 H 0.500016 -0.002916 0.000003 0.000702 -0.001161 -0.000010 14 H -0.002916 0.500016 -0.000010 -0.001161 0.000702 0.000003 15 C 0.000003 -0.000010 4.433106 0.091859 -0.054843 -0.083640 16 C 0.000702 -0.001161 0.091859 6.199075 0.042271 -0.054843 17 C -0.001161 0.000702 -0.054843 0.042271 6.199076 0.091859 18 C -0.000010 0.000003 -0.083640 -0.054843 0.091859 4.433106 19 H -0.000186 0.001823 -0.032132 0.387239 -0.031394 0.002762 20 H 0.001823 -0.000186 0.002762 -0.031394 0.387239 -0.032132 21 O 0.000000 0.000000 0.570425 -0.083026 0.002358 -0.001212 22 O 0.000000 0.000000 -0.001212 0.002358 -0.083026 0.570425 23 O 0.000000 0.000000 0.189110 -0.095438 -0.095438 0.189110 19 20 21 22 23 1 C 0.003676 -0.000179 -0.000504 0.000006 -0.000042 2 C -0.026480 0.002002 0.001846 -0.000017 0.001188 3 C -0.002134 0.000359 -0.000001 0.000000 -0.000030 4 C 0.000359 -0.002134 0.000000 -0.000001 -0.000030 5 C 0.002002 -0.026480 -0.000017 0.001846 0.001188 6 C -0.000179 0.003676 0.000006 -0.000504 -0.000042 7 H -0.000013 0.000001 -0.000024 0.000000 0.000001 8 H -0.001231 -0.000033 0.002187 0.000000 0.000033 9 H 0.000030 0.000001 0.000000 0.000000 0.000000 10 H 0.000001 0.000030 0.000000 0.000000 0.000000 11 H -0.000033 -0.001231 0.000000 0.002187 0.000033 12 H 0.000001 -0.000013 0.000000 -0.000024 0.000001 13 H -0.000186 0.001823 0.000000 0.000000 0.000000 14 H 0.001823 -0.000186 0.000000 0.000000 0.000000 15 C -0.032132 0.002762 0.570425 -0.001212 0.189110 16 C 0.387239 -0.031394 -0.083026 0.002358 -0.095438 17 C -0.031394 0.387239 0.002358 -0.083026 -0.095438 18 C 0.002762 -0.032132 -0.001212 0.570425 0.189110 19 H 0.409554 -0.001115 -0.000208 -0.000005 0.001175 20 H -0.001115 0.409554 -0.000005 -0.000208 0.001175 21 O -0.000208 -0.000005 8.123421 -0.000002 -0.046208 22 O -0.000005 -0.000208 -0.000002 8.123422 -0.046208 23 O 0.001175 0.001175 -0.046208 -0.046208 8.598547 Mulliken charges: 1 1 C -0.179731 2 C -0.351166 3 C -0.361787 4 C -0.361787 5 C -0.351166 6 C -0.179730 7 H 0.253504 8 H 0.257894 9 H 0.232773 10 H 0.232773 11 H 0.257894 12 H 0.253504 13 H 0.214736 14 H 0.214735 15 C 0.930587 16 C -0.365202 17 C -0.365202 18 C 0.930587 19 H 0.286489 20 H 0.286489 21 O -0.569036 22 O -0.569036 23 O -0.698124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073774 2 C -0.093272 3 C 0.085722 4 C 0.085722 5 C -0.093272 6 C 0.073774 15 C 0.930587 16 C -0.078713 17 C -0.078713 18 C 0.930587 21 O -0.569036 22 O -0.569036 23 O -0.698124 Electronic spatial extent (au): = 1866.9750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9447 Y= 0.0000 Z= -1.8234 Tot= 6.2180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2272 YY= -86.1400 ZZ= -69.9665 XY= 0.0000 XZ= 2.8471 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7826 YY= -4.6954 ZZ= 11.4781 XY= 0.0000 XZ= 2.8471 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4728 YYY= -0.0001 ZZZ= 1.1195 XYY= 30.4907 XXY= 0.0000 XXZ= -8.0669 XZZ= -8.3651 YZZ= 0.0000 YYZ= 0.1392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1307.1620 YYYY= -862.9589 ZZZZ= -324.3898 XXXY= 0.0000 XXXZ= 8.9616 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.2746 ZZZY= 0.0000 XXYY= -399.4684 XXZZ= -266.6980 YYZZ= -171.8078 XXYZ= 0.0000 YYXZ= 7.3584 ZZXY= 0.0000 N-N= 8.302067437878D+02 E-N=-3.077370201688D+03 KE= 6.041863597795D+02 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 -0.001290729 0.018371554 0.008368746 2 6 -0.004054195 -0.007739462 -0.001105356 3 6 0.006503871 -0.008388863 -0.003936778 4 6 0.006504781 0.008388785 -0.003936814 5 6 -0.004054348 0.007740631 -0.001105328 6 6 -0.001290608 -0.018371858 0.008369765 7 1 0.000516366 0.006503128 -0.009357496 8 1 0.000089142 0.009066717 -0.000148727 9 1 -0.007282888 0.003758509 -0.003133099 10 1 -0.007283198 -0.003758607 -0.003133160 11 1 0.000089176 -0.009067314 -0.000148784 12 1 0.000516301 -0.006503120 -0.009357922 13 1 -0.001168769 -0.003674958 0.007695310 14 1 -0.001168667 0.003675036 0.007695397 15 6 -0.008014389 -0.014532308 0.007657013 16 6 0.000994073 -0.001037772 -0.007927806 17 6 0.000993591 0.001037440 -0.007928118 18 6 -0.008014594 0.014533614 0.007657598 19 1 -0.000374132 0.004390263 0.008443996 20 1 -0.000373969 -0.004390207 0.008444031 21 8 0.006973290 0.013963080 -0.002817710 22 8 0.006973636 -0.013964135 -0.002818052 23 8 0.014216259 -0.000000151 -0.007476708 ------------------------------------------------------------------- Cartesian Forces: Max 0.018371858 RMS 0.007320161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021487443 RMS 0.003831064 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 --- 0.00333 0.00539 0.00728 0.00791 0.01182 Eigenvalues --- 0.01217 0.01642 0.01862 0.01956 0.02770 Eigenvalues --- 0.03051 0.03647 0.04159 0.04422 0.04573 Eigenvalues --- 0.04814 0.04916 0.04927 0.05023 0.05420 Eigenvalues --- 0.05665 0.06427 0.07459 0.07754 0.07754 Eigenvalues --- 0.08046 0.08124 0.08735 0.09381 0.10426 Eigenvalues --- 0.12210 0.16000 0.16000 0.16237 0.18601 Eigenvalues --- 0.21508 0.23346 0.24447 0.25000 0.25000 Eigenvalues --- 0.25489 0.25638 0.27012 0.27181 0.28156 Eigenvalues --- 0.29111 0.30051 0.30333 0.34043 0.34043 Eigenvalues --- 0.34149 0.34149 0.34331 0.34331 0.34505 Eigenvalues --- 0.34505 0.35251 0.35251 0.43350 0.45902 Eigenvalues --- 0.51264 1.06012 1.06012 RFO step: Lambda=-5.95994795D-03 EMin= 3.33494999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02356397 RMS(Int)= 0.00018477 Iteration 2 RMS(Cart)= 0.00021706 RMS(Int)= 0.00005152 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85914 0.00055 0.00000 -0.00216 -0.00214 2.85699 R2 2.53083 -0.02149 0.00000 -0.04219 -0.04215 2.48867 R3 2.05270 -0.01141 0.00000 -0.03182 -0.03182 2.02088 R4 2.93918 -0.00265 0.00000 -0.00784 -0.00785 2.93133 R5 2.06486 -0.00907 0.00000 -0.02583 -0.02583 2.03903 R6 2.94746 -0.00685 0.00000 -0.02302 -0.02302 2.92445 R7 2.94187 -0.00129 0.00000 0.00040 0.00036 2.94223 R8 2.06774 -0.00867 0.00000 -0.02482 -0.02482 2.04292 R9 2.07258 -0.00855 0.00000 -0.02467 -0.02467 2.04791 R10 2.93918 -0.00265 0.00000 -0.00784 -0.00785 2.93133 R11 2.06775 -0.00867 0.00000 -0.02483 -0.02483 2.04292 R12 2.07258 -0.00855 0.00000 -0.02467 -0.02467 2.04791 R13 2.85913 0.00055 0.00000 -0.00216 -0.00214 2.85699 R14 2.06486 -0.00907 0.00000 -0.02583 -0.02583 2.03903 R15 2.94746 -0.00685 0.00000 -0.02302 -0.02302 2.92445 R16 2.05270 -0.01141 0.00000 -0.03182 -0.03182 2.02088 R17 2.87408 -0.00446 0.00000 -0.01417 -0.01415 2.85993 R18 2.26323 -0.01581 0.00000 -0.01483 -0.01483 2.24840 R19 2.62732 -0.00561 0.00000 -0.01234 -0.01241 2.61491 R20 2.90890 -0.00392 0.00000 -0.00683 -0.00675 2.90214 R21 2.07080 -0.00950 0.00000 -0.02733 -0.02733 2.04347 R22 2.87408 -0.00446 0.00000 -0.01417 -0.01415 2.85993 R23 2.07080 -0.00950 0.00000 -0.02733 -0.02733 2.04347 R24 2.26323 -0.01582 0.00000 -0.01484 -0.01484 2.24840 R25 2.62732 -0.00561 0.00000 -0.01234 -0.01241 2.61491 A1 1.99845 0.00208 0.00000 0.00499 0.00499 2.00344 A2 2.11898 -0.00090 0.00000 -0.00167 -0.00167 2.11731 A3 2.16576 -0.00118 0.00000 -0.00332 -0.00332 2.16244 A4 1.88715 -0.00010 0.00000 0.00283 0.00282 1.88997 A5 1.96623 0.00120 0.00000 0.00001 0.00003 1.96626 A6 1.88942 -0.00189 0.00000 -0.00750 -0.00752 1.88190 A7 1.94606 -0.00068 0.00000 0.00242 0.00240 1.94846 A8 1.85676 0.00149 0.00000 0.00100 0.00105 1.85781 A9 1.91412 -0.00004 0.00000 0.00100 0.00097 1.91509 A10 1.91082 -0.00129 0.00000 -0.00237 -0.00237 1.90845 A11 1.90283 0.00019 0.00000 -0.00368 -0.00371 1.89913 A12 1.91103 0.00042 0.00000 0.00083 0.00082 1.91186 A13 1.93486 -0.00037 0.00000 -0.00429 -0.00430 1.93056 A14 1.93664 0.00067 0.00000 -0.00135 -0.00135 1.93529 A15 1.86692 0.00044 0.00000 0.01109 0.01110 1.87801 A16 1.91082 -0.00129 0.00000 -0.00238 -0.00237 1.90845 A17 1.93486 -0.00037 0.00000 -0.00429 -0.00430 1.93056 A18 1.93664 0.00067 0.00000 -0.00134 -0.00135 1.93529 A19 1.90283 0.00019 0.00000 -0.00368 -0.00371 1.89913 A20 1.91103 0.00042 0.00000 0.00083 0.00082 1.91186 A21 1.86692 0.00044 0.00000 0.01109 0.01110 1.87801 A22 1.88715 -0.00010 0.00000 0.00283 0.00282 1.88997 A23 1.94606 -0.00068 0.00000 0.00242 0.00240 1.94846 A24 1.85676 0.00149 0.00000 0.00100 0.00105 1.85781 A25 1.96623 0.00120 0.00000 0.00002 0.00003 1.96626 A26 1.88942 -0.00189 0.00000 -0.00750 -0.00752 1.88190 A27 1.91412 -0.00004 0.00000 0.00100 0.00097 1.91509 A28 1.99845 0.00208 0.00000 0.00499 0.00499 2.00344 A29 2.16576 -0.00118 0.00000 -0.00332 -0.00332 2.16244 A30 2.11898 -0.00090 0.00000 -0.00168 -0.00167 2.11731 A31 2.24473 0.00110 0.00000 0.00418 0.00416 2.24889 A32 1.91712 -0.00477 0.00000 -0.01844 -0.01840 1.89872 A33 2.12133 0.00367 0.00000 0.01425 0.01423 2.13557 A34 1.96111 -0.00338 0.00000 -0.03189 -0.03191 1.92920 A35 1.91577 -0.00030 0.00000 0.00079 0.00078 1.91655 A36 1.90739 0.00159 0.00000 0.01100 0.01107 1.91846 A37 1.82275 0.00129 0.00000 0.00560 0.00548 1.82823 A38 1.88453 0.00083 0.00000 0.01205 0.01208 1.89661 A39 1.97194 -0.00017 0.00000 0.00119 0.00105 1.97298 A40 1.91577 -0.00030 0.00000 0.00079 0.00078 1.91655 A41 1.96111 -0.00338 0.00000 -0.03189 -0.03191 1.92920 A42 1.90739 0.00159 0.00000 0.01100 0.01107 1.91846 A43 1.82275 0.00129 0.00000 0.00560 0.00548 1.82823 A44 1.97194 -0.00017 0.00000 0.00119 0.00105 1.97298 A45 1.88453 0.00083 0.00000 0.01205 0.01208 1.89661 A46 2.24473 0.00110 0.00000 0.00418 0.00416 2.24889 A47 1.91712 -0.00477 0.00000 -0.01844 -0.01840 1.89872 A48 2.12133 0.00367 0.00000 0.01425 0.01423 2.13557 A49 1.94499 0.00696 0.00000 0.02545 0.02539 1.97038 D1 1.00646 0.00034 0.00000 -0.00243 -0.00244 1.00401 D2 -3.11811 0.00020 0.00000 0.00271 0.00267 -3.11543 D3 -0.99836 -0.00039 0.00000 -0.00121 -0.00125 -0.99961 D4 -2.13287 0.00029 0.00000 -0.00282 -0.00281 -2.13568 D5 0.02575 0.00016 0.00000 0.00232 0.00230 0.02806 D6 2.14550 -0.00044 0.00000 -0.00160 -0.00162 2.14388 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13926 -0.00005 0.00000 -0.00041 -0.00038 -3.13964 D9 3.13926 0.00005 0.00000 0.00041 0.00038 3.13964 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95367 0.00168 0.00000 0.00656 0.00655 -0.94712 D12 1.16574 0.00053 0.00000 -0.00248 -0.00248 1.16326 D13 -3.08044 0.00141 0.00000 0.00920 0.00921 -3.07123 D14 -3.12441 0.00069 0.00000 0.00294 0.00292 -3.12149 D15 -1.00500 -0.00046 0.00000 -0.00610 -0.00611 -1.01111 D16 1.03201 0.00042 0.00000 0.00559 0.00558 1.03758 D17 1.07252 0.00020 0.00000 -0.00025 -0.00027 1.07226 D18 -3.09125 -0.00094 0.00000 -0.00929 -0.00929 -3.10054 D19 -1.05425 -0.00007 0.00000 0.00240 0.00239 -1.05185 D20 -1.07116 -0.00051 0.00000 0.00994 0.00982 -1.06134 D21 0.94889 -0.00112 0.00000 -0.00170 -0.00167 0.94721 D22 3.12050 -0.00047 0.00000 0.00776 0.00776 3.12826 D23 -3.09582 -0.00023 0.00000 0.00980 0.00968 -3.08614 D24 -1.07578 -0.00085 0.00000 -0.00183 -0.00181 -1.07759 D25 1.09584 -0.00019 0.00000 0.00763 0.00762 1.10346 D26 1.08043 -0.00027 0.00000 0.00575 0.00564 1.08607 D27 3.10047 -0.00089 0.00000 -0.00588 -0.00585 3.09463 D28 -1.01110 -0.00023 0.00000 0.00358 0.00358 -1.00751 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09997 -0.00084 0.00000 -0.00883 -0.00881 2.09116 D31 -2.11132 -0.00010 0.00000 0.00140 0.00140 -2.10992 D32 -2.09997 0.00084 0.00000 0.00883 0.00881 -2.09116 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.07189 0.00073 0.00000 0.01022 0.01021 2.08210 D35 2.11132 0.00010 0.00000 -0.00140 -0.00140 2.10992 D36 -2.07189 -0.00073 0.00000 -0.01022 -0.01021 -2.08210 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95367 -0.00168 0.00000 -0.00656 -0.00655 0.94712 D39 3.12441 -0.00069 0.00000 -0.00294 -0.00292 3.12149 D40 -1.07253 -0.00020 0.00000 0.00025 0.00027 -1.07226 D41 -1.16574 -0.00053 0.00000 0.00248 0.00248 -1.16327 D42 1.00500 0.00046 0.00000 0.00610 0.00611 1.01111 D43 3.09125 0.00094 0.00000 0.00929 0.00929 3.10054 D44 3.08044 -0.00141 0.00000 -0.00920 -0.00921 3.07123 D45 -1.03201 -0.00042 0.00000 -0.00559 -0.00558 -1.03758 D46 1.05425 0.00007 0.00000 -0.00240 -0.00239 1.05185 D47 -1.00646 -0.00034 0.00000 0.00243 0.00244 -1.00401 D48 2.13287 -0.00029 0.00000 0.00282 0.00281 2.13568 D49 3.11811 -0.00020 0.00000 -0.00271 -0.00267 3.11543 D50 -0.02575 -0.00016 0.00000 -0.00232 -0.00230 -0.02806 D51 0.99836 0.00039 0.00000 0.00120 0.00125 0.99961 D52 -2.14550 0.00044 0.00000 0.00160 0.00162 -2.14388 D53 1.07578 0.00085 0.00000 0.00183 0.00181 1.07759 D54 3.09582 0.00023 0.00000 -0.00980 -0.00968 3.08614 D55 -1.09584 0.00019 0.00000 -0.00763 -0.00762 -1.10346 D56 -0.94889 0.00112 0.00000 0.00169 0.00167 -0.94721 D57 1.07116 0.00051 0.00000 -0.00994 -0.00982 1.06134 D58 -3.12050 0.00047 0.00000 -0.00776 -0.00776 -3.12826 D59 -3.10047 0.00089 0.00000 0.00588 0.00585 -3.09463 D60 -1.08043 0.00027 0.00000 -0.00575 -0.00564 -1.08607 D61 1.01110 0.00023 0.00000 -0.00358 -0.00359 1.00751 D62 -1.05597 -0.00068 0.00000 0.00098 0.00101 -1.05496 D63 -3.13142 0.00065 0.00000 0.01323 0.01313 -3.11829 D64 1.04879 -0.00024 0.00000 0.00298 0.00291 1.05170 D65 2.08131 -0.00087 0.00000 -0.00039 -0.00041 2.08090 D66 0.00586 0.00046 0.00000 0.01186 0.01171 0.01757 D67 -2.09711 -0.00043 0.00000 0.00162 0.00148 -2.09563 D68 -0.01008 -0.00084 0.00000 -0.02057 -0.02067 -0.03075 D69 3.12756 -0.00102 0.00000 -0.02184 -0.02201 3.10556 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.10596 0.00341 0.00000 0.03402 0.03407 -2.07189 D72 2.13368 0.00171 0.00000 0.01557 0.01562 2.14930 D73 2.10596 -0.00341 0.00000 -0.03402 -0.03407 2.07190 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.04354 -0.00169 0.00000 -0.01845 -0.01845 -2.06199 D76 -2.13367 -0.00171 0.00000 -0.01557 -0.01562 -2.14930 D77 2.04355 0.00169 0.00000 0.01845 0.01845 2.06199 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.05597 0.00068 0.00000 -0.00098 -0.00100 1.05496 D80 -2.08131 0.00087 0.00000 0.00038 0.00041 -2.08090 D81 3.13142 -0.00065 0.00000 -0.01322 -0.01313 3.11829 D82 -0.00586 -0.00046 0.00000 -0.01186 -0.01171 -0.01758 D83 -1.04880 0.00024 0.00000 -0.00298 -0.00290 -1.05170 D84 2.09711 0.00043 0.00000 -0.00162 -0.00149 2.09562 D85 0.01008 0.00084 0.00000 0.02057 0.02067 0.03075 D86 -3.12756 0.00102 0.00000 0.02184 0.02200 -3.10556 Item Value Threshold Converged? Maximum Force 0.021487 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.096606 0.001800 NO RMS Displacement 0.023581 0.001200 NO Predicted change in Energy=-3.052768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839819 1.021651 -0.017407 2 6 0 -0.739689 0.387773 -1.386305 3 6 0 0.555970 0.901643 -2.067045 4 6 0 0.555970 2.458606 -2.067047 5 6 0 -0.739688 2.972477 -1.386308 6 6 0 -0.839819 2.338602 -0.017409 7 1 0 -0.902845 0.425218 0.867985 8 1 0 -0.768580 -0.690180 -1.348349 9 1 0 1.409667 0.521053 -1.523852 10 1 0 1.409667 2.839198 -1.523856 11 1 0 -0.768579 4.050430 -1.348354 12 1 0 -0.902844 2.935037 0.867982 13 1 0 0.611999 2.844916 -3.078010 14 1 0 0.612000 0.515329 -3.078007 15 6 0 -3.241521 0.526938 -1.609700 16 6 0 -1.920047 0.912250 -2.238708 17 6 0 -1.920047 2.447998 -2.238709 18 6 0 -3.241520 2.833311 -1.609699 19 1 0 -1.873356 0.488972 -3.232686 20 1 0 -1.873357 2.871275 -3.232688 21 8 0 -3.671006 -0.558893 -1.381355 22 8 0 -3.671006 3.919142 -1.381356 23 8 0 -3.941672 1.680125 -1.301930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511856 0.000000 3 C 2.482669 1.551193 0.000000 4 C 2.866023 2.535841 1.556963 0.000000 5 C 2.385296 2.584704 2.535841 1.551193 0.000000 6 C 1.316950 2.385296 2.866023 2.482669 1.511856 7 H 1.069404 2.260497 3.312027 3.857100 3.405434 8 H 2.169527 1.079007 2.191998 3.490818 3.662967 9 H 2.753210 2.157872 1.081067 2.185857 3.263147 10 H 3.260836 3.263148 2.185857 1.081067 2.157872 11 H 3.309077 3.662967 3.490818 2.191998 1.079007 12 H 2.109248 3.405434 3.857099 3.312027 2.260497 13 H 3.846994 3.275131 2.191233 1.083707 2.169144 14 H 3.425115 2.169145 1.083707 2.191233 3.275131 15 C 2.923749 2.515638 3.843242 4.285026 3.505671 16 C 2.472456 1.547551 2.481984 2.924268 2.522770 17 C 2.852287 2.522770 2.924269 2.481984 1.547551 18 C 3.403773 3.505670 4.285025 3.843241 2.515638 19 H 3.419059 2.169001 2.725920 3.337633 3.295772 20 H 3.850628 3.295772 3.337635 2.725921 2.169001 21 O 3.517683 3.080393 4.524452 5.238588 4.589469 22 O 4.274509 4.589467 5.238587 4.524452 3.080393 23 O 3.421268 3.453981 4.628198 4.628198 3.453982 6 7 8 9 10 6 C 0.000000 7 H 2.109249 0.000000 8 H 3.309077 2.484809 0.000000 9 H 3.260834 3.328330 2.498528 0.000000 10 H 2.753210 4.110464 4.151152 2.318145 0.000000 11 H 2.169527 4.251158 4.740609 4.151152 2.498528 12 H 1.069404 2.509819 4.251158 4.110462 3.328330 13 H 3.425115 4.870377 4.170687 2.907237 1.746912 14 H 3.846994 4.227733 2.520113 1.746912 2.907236 15 C 3.403775 3.408617 2.768594 4.651984 5.194946 16 C 2.852287 3.305063 2.164809 3.427981 3.912945 17 C 2.472455 3.844202 3.459303 3.912945 3.427981 18 C 2.923746 4.172197 4.312623 5.194945 4.651983 19 H 3.850628 4.214434 2.482268 3.701267 4.384279 20 H 3.419058 4.872433 4.177945 4.384280 3.701268 21 O 4.274511 3.700097 2.905582 5.196136 6.113965 22 O 3.517681 4.992970 5.447110 6.113964 5.196136 23 O 3.421268 3.939262 3.960935 5.479920 5.479921 11 12 13 14 15 11 H 0.000000 12 H 2.484809 0.000000 13 H 2.520113 4.227733 0.000000 14 H 4.170687 4.870376 2.329587 0.000000 15 C 4.312625 4.172200 4.730600 4.123795 0.000000 16 C 3.459303 3.844202 3.294068 2.696893 1.513410 17 C 2.164809 3.305063 2.696893 3.294070 2.415040 18 C 2.768595 3.408615 4.123795 4.730601 2.306373 19 H 4.177944 4.872433 3.428030 2.490304 2.123064 20 H 2.482268 4.214434 2.490305 3.428033 3.162574 21 O 5.447111 4.992973 5.727887 4.730404 1.189801 22 O 2.905582 3.700095 4.730405 5.727888 3.426900 23 O 3.960936 3.939263 5.024651 5.024652 1.383753 16 17 18 19 20 16 C 0.000000 17 C 1.535748 0.000000 18 C 2.415040 1.513410 0.000000 19 H 1.081359 2.197261 3.162576 0.000000 20 H 2.197260 1.081359 2.123064 2.382303 0.000000 21 O 2.442370 3.583616 3.426900 2.785138 4.292438 22 O 3.583616 2.442370 1.189801 4.292439 2.785138 23 O 2.356724 2.356724 1.383753 3.069950 3.069949 21 22 23 21 O 0.000000 22 O 4.478034 0.000000 23 O 2.256716 2.256716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907215 -0.658474 1.462277 2 6 0 1.040588 -1.292352 0.096217 3 6 0 2.352410 -0.778483 -0.552829 4 6 0 2.352410 0.778480 -0.552831 5 6 0 1.040589 1.292352 0.096215 6 6 0 0.907216 0.658476 1.462276 7 1 0 0.822687 -1.254907 2.345876 8 1 0 1.010782 -2.370305 0.133460 9 1 0 3.192652 -1.159074 0.010953 10 1 0 3.192653 1.159071 0.010950 11 1 0 1.010785 2.370304 0.133456 12 1 0 0.822689 1.254911 2.345873 13 1 0 2.432996 1.164791 -1.562133 14 1 0 2.432995 -1.164796 -1.562131 15 6 0 -1.455075 -1.153186 -0.187920 16 6 0 -0.118704 -0.767874 -0.784623 17 6 0 -0.118703 0.767874 -0.784624 18 6 0 -1.455074 1.153187 -0.187919 19 1 0 -0.047867 -1.191152 -1.777173 20 1 0 -0.047867 1.191151 -1.777174 21 8 0 -1.889985 -2.239017 0.029918 22 8 0 -1.889982 2.239018 0.029918 23 8 0 -2.162500 0.000001 0.102741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914180 0.9179350 0.6758441 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.6575481739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005067 0.000000 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721197575 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0017 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 0.000404551 -0.002070367 0.000261711 2 6 0.000090969 -0.000697275 -0.000931843 3 6 0.001038822 -0.001821194 0.000598866 4 6 0.001038978 0.001821153 0.000598814 5 6 0.000090977 0.000697374 -0.000931825 6 6 0.000404547 0.002070260 0.000261874 7 1 -0.000056490 -0.001199095 0.000712499 8 1 0.000072038 -0.000586917 0.000234335 9 1 0.000590418 0.000266980 0.000349379 10 1 0.000590395 -0.000266987 0.000349393 11 1 0.000072033 0.000586929 0.000234331 12 1 -0.000056495 0.001199163 0.000712483 13 1 -0.000307292 -0.000126153 -0.000354940 14 1 -0.000307260 0.000126142 -0.000354948 15 6 -0.002188887 0.001354115 0.000407789 16 6 -0.000005558 0.000620102 -0.001409977 17 6 -0.000005551 -0.000620197 -0.001409892 18 6 -0.002189107 -0.001353772 0.000407148 19 1 0.000267851 0.000213688 -0.000538128 20 1 0.000267816 -0.000213641 -0.000538082 21 8 0.000273565 0.001147389 0.000517866 22 8 0.000273698 -0.001147532 0.000518077 23 8 -0.000360016 -0.000000164 0.000305069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189107 RMS 0.000853110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003073328 RMS 0.000620343 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-03 DEPred=-3.05D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6661D-01 Trust test= 9.11D-01 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00541 0.00727 0.00793 0.01181 Eigenvalues --- 0.01233 0.01634 0.01854 0.01972 0.02786 Eigenvalues --- 0.03077 0.03666 0.04152 0.04409 0.04537 Eigenvalues --- 0.04871 0.04895 0.04950 0.05032 0.05392 Eigenvalues --- 0.05664 0.06512 0.07466 0.07698 0.07710 Eigenvalues --- 0.08021 0.08219 0.08620 0.09486 0.10486 Eigenvalues --- 0.12192 0.15997 0.15997 0.16008 0.18640 Eigenvalues --- 0.21744 0.23261 0.24611 0.25000 0.25057 Eigenvalues --- 0.25495 0.25664 0.27162 0.27564 0.28117 Eigenvalues --- 0.29116 0.30231 0.30353 0.34043 0.34054 Eigenvalues --- 0.34149 0.34192 0.34331 0.34403 0.34505 Eigenvalues --- 0.34713 0.35251 0.36854 0.42838 0.45948 Eigenvalues --- 0.53524 1.04325 1.06012 RFO step: Lambda=-2.55644541D-04 EMin= 3.33867500D-03 Quartic linear search produced a step of -0.07323. Iteration 1 RMS(Cart)= 0.00897546 RMS(Int)= 0.00013346 Iteration 2 RMS(Cart)= 0.00011731 RMS(Int)= 0.00005425 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85699 0.00078 0.00016 0.00307 0.00322 2.86022 R2 2.48867 0.00307 0.00309 0.00141 0.00450 2.49317 R3 2.02088 0.00126 0.00233 -0.00039 0.00194 2.02282 R4 2.93133 0.00098 0.00057 0.00208 0.00265 2.93398 R5 2.03903 0.00059 0.00189 -0.00142 0.00048 2.03951 R6 2.92445 0.00224 0.00169 0.00443 0.00612 2.93057 R7 2.94223 0.00184 -0.00003 0.00531 0.00527 2.94751 R8 2.04292 0.00055 0.00182 -0.00141 0.00041 2.04333 R9 2.04791 0.00027 0.00181 -0.00214 -0.00033 2.04758 R10 2.93133 0.00098 0.00057 0.00208 0.00265 2.93398 R11 2.04292 0.00055 0.00182 -0.00141 0.00041 2.04333 R12 2.04791 0.00027 0.00181 -0.00214 -0.00033 2.04758 R13 2.85699 0.00078 0.00016 0.00307 0.00323 2.86022 R14 2.03903 0.00059 0.00189 -0.00142 0.00048 2.03950 R15 2.92445 0.00224 0.00169 0.00443 0.00612 2.93057 R16 2.02088 0.00126 0.00233 -0.00039 0.00194 2.02282 R17 2.85993 0.00206 0.00104 0.00511 0.00615 2.86608 R18 2.24840 -0.00105 0.00109 -0.00261 -0.00152 2.24688 R19 2.61491 -0.00126 0.00091 -0.00486 -0.00394 2.61097 R20 2.90214 -0.00060 0.00049 -0.00249 -0.00199 2.90015 R21 2.04347 0.00042 0.00200 -0.00203 -0.00003 2.04344 R22 2.85993 0.00206 0.00104 0.00511 0.00615 2.86608 R23 2.04347 0.00042 0.00200 -0.00203 -0.00003 2.04344 R24 2.24840 -0.00105 0.00109 -0.00261 -0.00152 2.24688 R25 2.61491 -0.00126 0.00091 -0.00485 -0.00394 2.61097 A1 2.00344 -0.00026 -0.00037 -0.00043 -0.00080 2.00264 A2 2.11731 -0.00047 0.00012 -0.00317 -0.00305 2.11426 A3 2.16244 0.00073 0.00024 0.00360 0.00385 2.16629 A4 1.88997 -0.00033 -0.00021 -0.00432 -0.00453 1.88543 A5 1.96626 -0.00024 0.00000 -0.00209 -0.00210 1.96417 A6 1.88190 0.00009 0.00055 -0.00061 -0.00005 1.88186 A7 1.94846 0.00009 -0.00018 -0.00011 -0.00031 1.94815 A8 1.85781 0.00029 -0.00008 0.00657 0.00650 1.86431 A9 1.91509 0.00013 -0.00007 0.00100 0.00092 1.91601 A10 1.90845 -0.00002 0.00017 -0.00089 -0.00072 1.90773 A11 1.89913 0.00030 0.00027 0.00285 0.00312 1.90225 A12 1.91186 -0.00010 -0.00006 -0.00127 -0.00133 1.91052 A13 1.93056 -0.00005 0.00032 -0.00297 -0.00265 1.92791 A14 1.93529 -0.00028 0.00010 -0.00209 -0.00199 1.93329 A15 1.87801 0.00017 -0.00081 0.00453 0.00371 1.88172 A16 1.90845 -0.00002 0.00017 -0.00089 -0.00072 1.90773 A17 1.93056 -0.00005 0.00032 -0.00297 -0.00265 1.92791 A18 1.93529 -0.00028 0.00010 -0.00209 -0.00199 1.93329 A19 1.89913 0.00030 0.00027 0.00285 0.00312 1.90225 A20 1.91186 -0.00010 -0.00006 -0.00127 -0.00133 1.91052 A21 1.87801 0.00017 -0.00081 0.00453 0.00371 1.88172 A22 1.88997 -0.00033 -0.00021 -0.00432 -0.00453 1.88543 A23 1.94846 0.00009 -0.00018 -0.00011 -0.00031 1.94815 A24 1.85781 0.00029 -0.00008 0.00657 0.00650 1.86431 A25 1.96626 -0.00024 0.00000 -0.00209 -0.00210 1.96417 A26 1.88190 0.00009 0.00055 -0.00061 -0.00005 1.88186 A27 1.91509 0.00013 -0.00007 0.00100 0.00092 1.91601 A28 2.00344 -0.00026 -0.00037 -0.00043 -0.00080 2.00264 A29 2.16244 0.00073 0.00024 0.00360 0.00385 2.16629 A30 2.11731 -0.00047 0.00012 -0.00317 -0.00305 2.11426 A31 2.24889 -0.00005 -0.00030 -0.00027 -0.00088 2.24801 A32 1.89872 0.00107 0.00135 0.00280 0.00399 1.90271 A33 2.13557 -0.00103 -0.00104 -0.00274 -0.00409 2.13148 A34 1.92920 0.00022 0.00234 -0.00543 -0.00313 1.92607 A35 1.91655 0.00027 -0.00006 0.00023 0.00016 1.91671 A36 1.91846 -0.00018 -0.00081 0.00220 0.00139 1.91985 A37 1.82823 -0.00067 -0.00040 -0.00189 -0.00224 1.82599 A38 1.89661 0.00048 -0.00088 0.00584 0.00494 1.90155 A39 1.97298 -0.00012 -0.00008 -0.00128 -0.00135 1.97163 A40 1.91655 0.00027 -0.00006 0.00023 0.00016 1.91671 A41 1.92920 0.00022 0.00234 -0.00543 -0.00313 1.92607 A42 1.91846 -0.00018 -0.00081 0.00220 0.00139 1.91985 A43 1.82823 -0.00067 -0.00040 -0.00189 -0.00224 1.82599 A44 1.97298 -0.00012 -0.00008 -0.00128 -0.00135 1.97163 A45 1.89661 0.00048 -0.00088 0.00583 0.00494 1.90155 A46 2.24889 -0.00005 -0.00030 -0.00027 -0.00088 2.24801 A47 1.89872 0.00107 0.00135 0.00280 0.00399 1.90271 A48 2.13557 -0.00103 -0.00104 -0.00274 -0.00409 2.13148 A49 1.97038 -0.00080 -0.00186 -0.00155 -0.00325 1.96713 D1 1.00401 0.00045 0.00018 0.00472 0.00490 1.00891 D2 -3.11543 0.00016 -0.00020 0.00002 -0.00018 -3.11561 D3 -0.99961 0.00023 0.00009 -0.00046 -0.00037 -0.99999 D4 -2.13568 0.00024 0.00021 0.00386 0.00406 -2.13162 D5 0.02806 -0.00005 -0.00017 -0.00085 -0.00101 0.02704 D6 2.14388 0.00002 0.00012 -0.00132 -0.00120 2.14267 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13964 -0.00022 0.00003 -0.00088 -0.00085 -3.14049 D9 3.13964 0.00022 -0.00003 0.00088 0.00085 3.14049 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.94712 -0.00055 -0.00048 -0.00402 -0.00449 -0.95161 D12 1.16326 -0.00045 0.00018 -0.00644 -0.00625 1.15701 D13 -3.07123 -0.00013 -0.00067 -0.00007 -0.00074 -3.07197 D14 -3.12149 -0.00008 -0.00021 0.00178 0.00157 -3.11992 D15 -1.01111 0.00003 0.00045 -0.00063 -0.00019 -1.01130 D16 1.03758 0.00035 -0.00041 0.00573 0.00533 1.04291 D17 1.07226 -0.00047 0.00002 -0.00348 -0.00346 1.06880 D18 -3.10054 -0.00036 0.00068 -0.00590 -0.00522 -3.10577 D19 -1.05185 -0.00004 -0.00018 0.00047 0.00029 -1.05156 D20 -1.06134 0.00062 -0.00072 0.00607 0.00533 -1.05601 D21 0.94721 0.00009 0.00012 0.00080 0.00093 0.94814 D22 3.12826 0.00000 -0.00057 0.00085 0.00029 3.12855 D23 -3.08614 0.00081 -0.00071 0.00806 0.00734 -3.07881 D24 -1.07759 0.00028 0.00013 0.00280 0.00294 -1.07465 D25 1.10346 0.00019 -0.00056 0.00285 0.00230 1.10575 D26 1.08607 0.00046 -0.00041 0.00373 0.00329 1.08936 D27 3.09463 -0.00007 0.00043 -0.00154 -0.00111 3.09352 D28 -1.00751 -0.00016 -0.00026 -0.00148 -0.00175 -1.00926 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09116 0.00032 0.00065 0.00111 0.00176 2.09292 D31 -2.10992 0.00032 -0.00010 0.00350 0.00339 -2.10653 D32 -2.09116 -0.00032 -0.00065 -0.00112 -0.00176 -2.09292 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.08210 0.00000 -0.00075 0.00238 0.00164 2.08374 D35 2.10992 -0.00032 0.00010 -0.00350 -0.00340 2.10653 D36 -2.08210 0.00000 0.00075 -0.00238 -0.00164 -2.08374 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.94712 0.00055 0.00048 0.00402 0.00449 0.95161 D39 3.12149 0.00008 0.00021 -0.00178 -0.00157 3.11992 D40 -1.07226 0.00047 -0.00002 0.00348 0.00346 -1.06880 D41 -1.16327 0.00045 -0.00018 0.00644 0.00625 -1.15701 D42 1.01111 -0.00003 -0.00045 0.00064 0.00019 1.01130 D43 3.10054 0.00036 -0.00068 0.00590 0.00523 3.10577 D44 3.07123 0.00013 0.00067 0.00007 0.00074 3.07197 D45 -1.03758 -0.00035 0.00041 -0.00573 -0.00532 -1.04291 D46 1.05185 0.00004 0.00018 -0.00047 -0.00029 1.05156 D47 -1.00401 -0.00045 -0.00018 -0.00472 -0.00490 -1.00891 D48 2.13568 -0.00024 -0.00021 -0.00386 -0.00406 2.13162 D49 3.11543 -0.00016 0.00020 -0.00002 0.00018 3.11561 D50 -0.02806 0.00005 0.00017 0.00085 0.00101 -0.02704 D51 0.99961 -0.00023 -0.00009 0.00046 0.00037 0.99999 D52 -2.14388 -0.00002 -0.00012 0.00132 0.00120 -2.14267 D53 1.07759 -0.00028 -0.00013 -0.00279 -0.00293 1.07465 D54 3.08614 -0.00081 0.00071 -0.00806 -0.00733 3.07881 D55 -1.10346 -0.00019 0.00056 -0.00285 -0.00229 -1.10575 D56 -0.94721 -0.00009 -0.00012 -0.00079 -0.00093 -0.94814 D57 1.06134 -0.00062 0.00072 -0.00606 -0.00533 1.05602 D58 -3.12826 0.00000 0.00057 -0.00085 -0.00029 -3.12855 D59 -3.09463 0.00007 -0.00043 0.00154 0.00111 -3.09352 D60 -1.08607 -0.00046 0.00041 -0.00372 -0.00329 -1.08936 D61 1.00751 0.00016 0.00026 0.00149 0.00175 1.00926 D62 -1.05496 0.00026 -0.00007 0.03397 0.03391 -1.02105 D63 -3.11829 0.00022 -0.00096 0.03748 0.03654 -3.08175 D64 1.05170 0.00048 -0.00021 0.03705 0.03684 1.08854 D65 2.08090 -0.00004 0.00003 -0.00805 -0.00800 2.07289 D66 0.01757 -0.00008 -0.00086 -0.00453 -0.00538 0.01219 D67 -2.09563 0.00019 -0.00011 -0.00497 -0.00508 -2.10070 D68 -0.03075 0.00015 0.00151 0.00796 0.00946 -0.02129 D69 3.10556 -0.00012 0.00161 -0.03077 -0.02910 3.07646 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.07189 -0.00002 -0.00250 0.00730 0.00482 -2.06707 D72 2.14930 -0.00012 -0.00114 0.00211 0.00096 2.15026 D73 2.07190 0.00002 0.00249 -0.00731 -0.00483 2.06707 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.06199 -0.00010 0.00135 -0.00520 -0.00386 -2.06585 D76 -2.14930 0.00012 0.00114 -0.00211 -0.00097 -2.15026 D77 2.06199 0.00010 -0.00135 0.00519 0.00386 2.06585 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.05496 -0.00026 0.00007 -0.03398 -0.03392 1.02104 D80 -2.08090 0.00004 -0.00003 0.00805 0.00801 -2.07289 D81 3.11829 -0.00022 0.00096 -0.03749 -0.03655 3.08174 D82 -0.01758 0.00008 0.00086 0.00454 0.00539 -0.01219 D83 -1.05170 -0.00048 0.00021 -0.03706 -0.03685 -1.08854 D84 2.09562 -0.00019 0.00011 0.00498 0.00508 2.10071 D85 0.03075 -0.00015 -0.00151 -0.00796 -0.00946 0.02129 D86 -3.10556 0.00012 -0.00161 0.03078 0.02911 -3.07645 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.055497 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-1.446410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844236 1.020461 -0.022556 2 6 0 -0.741779 0.386969 -1.393345 3 6 0 0.561194 0.900248 -2.063688 4 6 0 0.561194 2.460002 -2.063689 5 6 0 -0.741780 2.973280 -1.393348 6 6 0 -0.844236 2.339791 -0.022557 7 1 0 -0.909313 0.420038 0.861234 8 1 0 -0.770684 -0.691186 -1.354020 9 1 0 1.412166 0.522265 -1.514009 10 1 0 1.412166 2.837986 -1.514011 11 1 0 -0.770685 4.051436 -1.354025 12 1 0 -0.909314 2.940215 0.861231 13 1 0 0.622525 2.844232 -3.074949 14 1 0 0.622525 0.516016 -3.074948 15 6 0 -3.246336 0.529918 -1.613074 16 6 0 -1.923616 0.912777 -2.248761 17 6 0 -1.923616 2.447470 -2.248763 18 6 0 -3.246337 2.830332 -1.613079 19 1 0 -1.876784 0.490850 -3.243287 20 1 0 -1.876782 2.869394 -3.243290 21 8 0 -3.661663 -0.553158 -1.351987 22 8 0 -3.661660 3.913408 -1.351989 23 8 0 -3.943065 1.680125 -1.295905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513563 0.000000 3 C 2.481109 1.552595 0.000000 4 C 2.865961 2.538614 1.559754 0.000000 5 C 2.388110 2.586311 2.538614 1.552595 0.000000 6 C 1.319330 2.388110 2.865961 2.481109 1.513563 7 H 1.070433 2.261037 3.308800 3.857332 3.410315 8 H 2.169779 1.079260 2.193214 3.493925 3.664791 9 H 2.750269 2.161561 1.081282 2.186579 3.265198 10 H 3.258709 3.265198 2.186579 1.081282 2.161561 11 H 3.311348 3.664791 3.493925 2.193214 1.079260 12 H 2.114420 3.410315 3.857332 3.308800 2.261037 13 H 3.846379 3.275249 2.192142 1.083532 2.169277 14 H 3.423879 2.169278 1.083532 2.192142 3.275249 15 C 2.922407 2.518237 3.851945 4.292501 3.505867 16 C 2.476418 1.550789 2.491725 2.932991 2.524706 17 C 2.856119 2.524706 2.932990 2.491724 1.550789 18 C 3.402277 3.505868 4.292501 3.851946 2.518238 19 H 3.423412 2.172857 2.739123 3.348543 3.297418 20 H 3.854586 3.297417 3.348541 2.739122 2.172857 21 O 3.490209 3.067779 4.522325 5.236236 4.578558 22 O 4.251401 4.578557 5.236234 4.522322 3.067776 23 O 3.414575 3.453980 4.635305 4.635304 3.453979 6 7 8 9 10 6 C 0.000000 7 H 2.114420 0.000000 8 H 3.311348 2.482214 0.000000 9 H 3.258709 3.322875 2.502578 0.000000 10 H 2.750269 4.108226 4.152768 2.315721 0.000000 11 H 2.169779 4.256012 4.742622 4.152768 2.502578 12 H 1.070433 2.520177 4.256012 4.108227 3.322875 13 H 3.423879 4.869988 4.171547 2.907163 1.749314 14 H 3.846379 4.224839 2.521896 1.749314 2.907163 15 C 3.402274 3.405282 2.772554 4.659562 5.199868 16 C 2.856118 3.308121 2.168527 3.437994 3.920935 17 C 2.476418 3.848554 3.461355 3.920934 3.437994 18 C 2.922410 4.170542 4.312430 5.199869 4.659562 19 H 3.854586 4.217594 2.487970 3.715989 4.395068 20 H 3.423412 4.876726 4.179776 4.395067 3.715989 21 O 4.251403 3.663453 2.894272 5.189077 6.104903 22 O 3.490205 4.967635 5.436914 6.104901 5.189074 23 O 3.414574 3.929977 3.961123 5.483312 5.483312 11 12 13 14 15 11 H 0.000000 12 H 2.482214 0.000000 13 H 2.521896 4.224839 0.000000 14 H 4.171547 4.869988 2.328216 0.000000 15 C 4.312429 4.170539 4.739326 4.135862 0.000000 16 C 3.461355 3.848554 3.300900 2.706075 1.516663 17 C 2.168527 3.308122 2.706074 3.300899 2.414684 18 C 2.772554 3.405285 4.135862 4.739326 2.300414 19 H 4.179777 4.876726 3.437046 2.505098 2.129506 20 H 2.487970 4.217595 2.505096 3.437043 3.163295 21 O 5.436914 4.967637 5.732810 4.739830 1.188997 22 O 2.894268 3.663448 4.739828 5.732809 3.418869 23 O 3.961122 3.929976 5.036343 5.036344 1.381667 16 17 18 19 20 16 C 0.000000 17 C 1.534693 0.000000 18 C 2.414684 1.516663 0.000000 19 H 1.081341 2.195367 3.163294 0.000000 20 H 2.195367 1.081341 2.129505 2.378544 0.000000 21 O 2.444171 3.581729 3.418869 2.802278 4.298452 22 O 3.581729 2.444171 1.188998 4.298452 2.802280 23 O 2.361129 2.361129 1.381667 3.078342 3.078343 21 22 23 21 O 0.000000 22 O 4.466566 0.000000 23 O 2.251641 2.251641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894667 -0.659665 1.459533 2 6 0 1.037974 -1.293156 0.092410 3 6 0 2.360367 -0.779878 -0.538760 4 6 0 2.360367 0.779876 -0.538760 5 6 0 1.037974 1.293155 0.092409 6 6 0 0.894667 0.659665 1.459532 7 1 0 0.803251 -1.260088 2.340987 8 1 0 1.007908 -2.371311 0.130854 9 1 0 3.194561 -1.157861 0.036061 10 1 0 3.194561 1.157860 0.036061 11 1 0 1.007909 2.371311 0.130853 12 1 0 0.803251 1.260088 2.340986 13 1 0 2.451841 1.164107 -1.547741 14 1 0 2.451840 -1.164109 -1.547741 15 6 0 -1.458912 -1.150206 -0.201942 16 6 0 -0.117816 -0.767347 -0.797884 17 6 0 -0.117815 0.767346 -0.797884 18 6 0 -1.458912 1.150208 -0.201946 19 1 0 -0.041333 -1.189273 -1.790570 20 1 0 -0.041331 1.189271 -1.790572 21 8 0 -1.881844 -2.233282 0.046636 22 8 0 -1.881839 2.233284 0.046638 23 8 0 -2.164793 0.000001 0.094299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941079 0.9182167 0.6767937 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.6190873527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001461 0.000000 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721194163 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0018 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 -0.000017037 0.000193227 0.000095235 2 6 -0.000058737 -0.000060660 0.000118287 3 6 -0.000576319 -0.000339197 -0.000098328 4 6 -0.000576364 0.000339150 -0.000098415 5 6 -0.000058903 0.000060724 0.000118365 6 6 -0.000016986 -0.000193226 0.000095241 7 1 -0.000009628 -0.000324242 0.000268886 8 1 -0.000131858 -0.000344002 0.000031064 9 1 0.000042211 -0.000149774 0.000234406 10 1 0.000042194 0.000149774 0.000234431 11 1 -0.000131867 0.000344016 0.000031072 12 1 -0.000009636 0.000324250 0.000268881 13 1 0.000114117 0.000022267 -0.000417283 14 1 0.000114105 -0.000022267 -0.000417293 15 6 0.001734241 0.000326322 0.005003060 16 6 -0.000168025 0.000102090 -0.001648657 17 6 -0.000168323 -0.000102095 -0.001649247 18 6 0.001735214 -0.000326305 0.005004827 19 1 0.000251951 -0.000059681 -0.000395701 20 1 0.000252106 0.000059637 -0.000395757 21 8 -0.000883819 -0.001152299 -0.001648525 22 8 -0.000884187 0.001152380 -0.001649189 23 8 -0.000594448 -0.000000088 -0.003085362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004827 RMS 0.001103445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153603 RMS 0.000354872 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.41D-06 DEPred=-1.45D-04 R=-2.36D-02 Trust test=-2.36D-02 RLast= 1.06D-01 DXMaxT set to 2.33D-01 ITU= -1 1 0 Eigenvalues --- 0.00335 0.00540 0.00797 0.01016 0.01185 Eigenvalues --- 0.01636 0.01861 0.01975 0.02310 0.02911 Eigenvalues --- 0.03067 0.03677 0.04150 0.04414 0.04549 Eigenvalues --- 0.04696 0.04884 0.04960 0.05020 0.05402 Eigenvalues --- 0.05659 0.06395 0.07346 0.07460 0.07693 Eigenvalues --- 0.07807 0.08214 0.08347 0.09866 0.10478 Eigenvalues --- 0.12160 0.15655 0.15975 0.16000 0.18629 Eigenvalues --- 0.21552 0.23260 0.24580 0.24967 0.25078 Eigenvalues --- 0.25503 0.25556 0.26969 0.28073 0.28117 Eigenvalues --- 0.28580 0.29111 0.30459 0.34043 0.34076 Eigenvalues --- 0.34149 0.34234 0.34331 0.34402 0.34505 Eigenvalues --- 0.34749 0.35251 0.36771 0.42186 0.45940 Eigenvalues --- 0.53100 1.04213 1.06012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.64430791D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49506 0.50494 Iteration 1 RMS(Cart)= 0.00539941 RMS(Int)= 0.00010840 Iteration 2 RMS(Cart)= 0.00008819 RMS(Int)= 0.00006377 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86022 0.00049 -0.00163 0.00522 0.00359 2.86381 R2 2.49317 0.00050 -0.00227 0.00427 0.00200 2.49517 R3 2.02282 0.00040 -0.00098 0.00141 0.00043 2.02325 R4 2.93398 -0.00022 -0.00134 0.00309 0.00176 2.93574 R5 2.03951 0.00035 -0.00024 -0.00043 -0.00067 2.03884 R6 2.93057 -0.00036 -0.00309 0.00690 0.00381 2.93437 R7 2.94751 0.00055 -0.00266 0.00885 0.00620 2.95370 R8 2.04333 0.00020 -0.00021 -0.00066 -0.00086 2.04247 R9 2.04758 0.00040 0.00017 -0.00145 -0.00129 2.04629 R10 2.93398 -0.00022 -0.00134 0.00309 0.00176 2.93574 R11 2.04333 0.00020 -0.00021 -0.00066 -0.00086 2.04247 R12 2.04758 0.00040 0.00017 -0.00145 -0.00129 2.04629 R13 2.86022 0.00049 -0.00163 0.00522 0.00359 2.86381 R14 2.03950 0.00035 -0.00024 -0.00043 -0.00067 2.03884 R15 2.93057 -0.00036 -0.00309 0.00690 0.00381 2.93437 R16 2.02282 0.00040 -0.00098 0.00141 0.00043 2.02325 R17 2.86608 0.00035 -0.00310 0.00863 0.00553 2.87160 R18 2.24688 0.00100 0.00077 -0.00271 -0.00194 2.24494 R19 2.61097 0.00025 0.00199 -0.00630 -0.00431 2.60666 R20 2.90015 0.00024 0.00101 -0.00293 -0.00192 2.89823 R21 2.04344 0.00040 0.00002 -0.00119 -0.00118 2.04226 R22 2.86608 0.00035 -0.00310 0.00863 0.00553 2.87160 R23 2.04344 0.00040 0.00002 -0.00119 -0.00118 2.04226 R24 2.24688 0.00100 0.00077 -0.00271 -0.00194 2.24494 R25 2.61097 0.00025 0.00199 -0.00630 -0.00431 2.60666 A1 2.00264 -0.00004 0.00041 -0.00063 -0.00022 2.00241 A2 2.11426 -0.00010 0.00154 -0.00500 -0.00346 2.11080 A3 2.16629 0.00014 -0.00194 0.00563 0.00368 2.16997 A4 1.88543 0.00011 0.00229 -0.00626 -0.00397 1.88146 A5 1.96417 -0.00002 0.00106 -0.00289 -0.00183 1.96233 A6 1.88186 0.00005 0.00002 -0.00031 -0.00028 1.88158 A7 1.94815 0.00009 0.00016 0.00039 0.00055 1.94871 A8 1.86431 -0.00032 -0.00328 0.00817 0.00488 1.86919 A9 1.91601 0.00007 -0.00047 0.00137 0.00090 1.91692 A10 1.90773 0.00005 0.00036 -0.00100 -0.00063 1.90710 A11 1.90225 -0.00019 -0.00158 0.00339 0.00181 1.90406 A12 1.91052 0.00014 0.00067 -0.00113 -0.00046 1.91006 A13 1.92791 0.00007 0.00134 -0.00402 -0.00268 1.92523 A14 1.93329 -0.00012 0.00101 -0.00326 -0.00225 1.93104 A15 1.88172 0.00003 -0.00187 0.00620 0.00432 1.88605 A16 1.90773 0.00005 0.00036 -0.00100 -0.00063 1.90710 A17 1.92791 0.00007 0.00134 -0.00402 -0.00268 1.92523 A18 1.93329 -0.00012 0.00101 -0.00326 -0.00225 1.93104 A19 1.90225 -0.00019 -0.00158 0.00339 0.00181 1.90406 A20 1.91052 0.00014 0.00067 -0.00113 -0.00046 1.91006 A21 1.88172 0.00003 -0.00187 0.00620 0.00432 1.88605 A22 1.88543 0.00011 0.00229 -0.00626 -0.00397 1.88146 A23 1.94815 0.00009 0.00016 0.00039 0.00055 1.94871 A24 1.86431 -0.00032 -0.00328 0.00817 0.00488 1.86919 A25 1.96417 -0.00002 0.00106 -0.00289 -0.00183 1.96233 A26 1.88186 0.00005 0.00002 -0.00031 -0.00028 1.88158 A27 1.91601 0.00007 -0.00047 0.00137 0.00090 1.91692 A28 2.00264 -0.00004 0.00041 -0.00063 -0.00022 2.00241 A29 2.16629 0.00014 -0.00194 0.00563 0.00368 2.16997 A30 2.11426 -0.00010 0.00154 -0.00500 -0.00346 2.11080 A31 2.24801 -0.00012 0.00044 -0.00005 0.00014 2.24815 A32 1.90271 -0.00045 -0.00202 0.00413 0.00170 1.90440 A33 2.13148 0.00064 0.00206 -0.00268 -0.00087 2.13061 A34 1.92607 -0.00042 0.00158 -0.00756 -0.00595 1.92012 A35 1.91671 0.00013 -0.00008 0.00066 0.00058 1.91729 A36 1.91985 0.00011 -0.00070 0.00300 0.00230 1.92215 A37 1.82599 0.00015 0.00113 -0.00299 -0.00191 1.82409 A38 1.90155 0.00018 -0.00249 0.00918 0.00670 1.90825 A39 1.97163 -0.00016 0.00068 -0.00277 -0.00208 1.96955 A40 1.91671 0.00013 -0.00008 0.00066 0.00058 1.91729 A41 1.92607 -0.00042 0.00158 -0.00756 -0.00595 1.92012 A42 1.91985 0.00011 -0.00070 0.00300 0.00230 1.92215 A43 1.82599 0.00015 0.00113 -0.00299 -0.00191 1.82409 A44 1.97163 -0.00016 0.00068 -0.00277 -0.00208 1.96955 A45 1.90155 0.00018 -0.00249 0.00918 0.00670 1.90825 A46 2.24801 -0.00012 0.00044 -0.00005 0.00014 2.24815 A47 1.90271 -0.00045 -0.00202 0.00413 0.00170 1.90440 A48 2.13148 0.00064 0.00206 -0.00268 -0.00087 2.13061 A49 1.96713 0.00057 0.00164 -0.00323 -0.00176 1.96536 D1 1.00891 -0.00012 -0.00247 0.00640 0.00393 1.01284 D2 -3.11561 0.00006 0.00009 0.00050 0.00059 -3.11502 D3 -0.99999 0.00017 0.00019 0.00019 0.00039 -0.99960 D4 -2.13162 -0.00015 -0.00205 0.00524 0.00319 -2.12843 D5 0.02704 0.00004 0.00051 -0.00066 -0.00015 0.02690 D6 2.14267 0.00015 0.00061 -0.00096 -0.00035 2.14232 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14049 -0.00002 0.00043 -0.00119 -0.00076 -3.14125 D9 3.14049 0.00002 -0.00043 0.00119 0.00076 3.14125 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95161 0.00006 0.00227 -0.00557 -0.00330 -0.95491 D12 1.15701 0.00006 0.00316 -0.00901 -0.00585 1.15116 D13 -3.07197 0.00008 0.00037 -0.00022 0.00015 -3.07181 D14 -3.11992 -0.00006 -0.00079 0.00220 0.00142 -3.11850 D15 -1.01130 -0.00005 0.00010 -0.00123 -0.00114 -1.01243 D16 1.04291 -0.00004 -0.00269 0.00756 0.00487 1.04778 D17 1.06880 0.00000 0.00175 -0.00487 -0.00312 1.06568 D18 -3.10577 0.00001 0.00264 -0.00831 -0.00567 -3.11144 D19 -1.05156 0.00002 -0.00015 0.00048 0.00034 -1.05123 D20 -1.05601 -0.00008 -0.00269 0.00809 0.00543 -1.05059 D21 0.94814 -0.00006 -0.00047 0.00056 0.00009 0.94823 D22 3.12855 -0.00011 -0.00015 -0.00042 -0.00056 3.12799 D23 -3.07881 -0.00007 -0.00370 0.01139 0.00771 -3.07110 D24 -1.07465 -0.00005 -0.00148 0.00386 0.00237 -1.07228 D25 1.10575 -0.00009 -0.00116 0.00288 0.00172 1.10748 D26 1.08936 -0.00003 -0.00166 0.00520 0.00356 1.09292 D27 3.09352 -0.00001 0.00056 -0.00234 -0.00178 3.09174 D28 -1.00926 -0.00005 0.00088 -0.00331 -0.00243 -1.01169 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09292 -0.00015 -0.00089 0.00107 0.00018 2.09310 D31 -2.10653 -0.00013 -0.00171 0.00411 0.00240 -2.10413 D32 -2.09292 0.00015 0.00089 -0.00107 -0.00018 -2.09310 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.08374 0.00002 -0.00083 0.00305 0.00222 2.08596 D35 2.10653 0.00013 0.00171 -0.00412 -0.00240 2.10413 D36 -2.08374 -0.00002 0.00083 -0.00305 -0.00222 -2.08596 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95161 -0.00006 -0.00227 0.00557 0.00330 0.95491 D39 3.11992 0.00006 0.00079 -0.00220 -0.00142 3.11850 D40 -1.06880 0.00000 -0.00175 0.00487 0.00312 -1.06568 D41 -1.15701 -0.00006 -0.00316 0.00901 0.00585 -1.15116 D42 1.01130 0.00005 -0.00010 0.00124 0.00114 1.01243 D43 3.10577 -0.00001 -0.00264 0.00831 0.00567 3.11144 D44 3.07197 -0.00008 -0.00037 0.00022 -0.00015 3.07181 D45 -1.04291 0.00004 0.00269 -0.00755 -0.00487 -1.04778 D46 1.05156 -0.00002 0.00015 -0.00048 -0.00034 1.05123 D47 -1.00891 0.00012 0.00247 -0.00640 -0.00393 -1.01284 D48 2.13162 0.00015 0.00205 -0.00524 -0.00319 2.12843 D49 3.11561 -0.00006 -0.00009 -0.00050 -0.00059 3.11502 D50 -0.02704 -0.00004 -0.00051 0.00066 0.00015 -0.02690 D51 0.99999 -0.00017 -0.00019 -0.00019 -0.00039 0.99960 D52 -2.14267 -0.00015 -0.00061 0.00096 0.00035 -2.14232 D53 1.07465 0.00005 0.00148 -0.00385 -0.00237 1.07228 D54 3.07881 0.00007 0.00370 -0.01139 -0.00771 3.07110 D55 -1.10575 0.00009 0.00116 -0.00288 -0.00172 -1.10748 D56 -0.94814 0.00006 0.00047 -0.00056 -0.00009 -0.94823 D57 1.05602 0.00008 0.00269 -0.00809 -0.00543 1.05059 D58 -3.12855 0.00011 0.00014 0.00042 0.00056 -3.12799 D59 -3.09352 0.00001 -0.00056 0.00234 0.00178 -3.09174 D60 -1.08936 0.00003 0.00166 -0.00520 -0.00356 -1.09292 D61 1.00926 0.00005 -0.00088 0.00331 0.00243 1.01169 D62 -1.02105 -0.00099 -0.01712 -0.01476 -0.03189 -1.05294 D63 -3.08175 -0.00102 -0.01845 -0.01013 -0.02860 -3.11035 D64 1.08854 -0.00100 -0.01860 -0.00991 -0.02851 1.06002 D65 2.07289 0.00068 0.00404 0.01885 0.02290 2.09579 D66 0.01219 0.00066 0.00272 0.02348 0.02619 0.03839 D67 -2.10070 0.00067 0.00256 0.02371 0.02628 -2.07442 D68 -0.02129 -0.00115 -0.00478 -0.04098 -0.04572 -0.06702 D69 3.07646 0.00037 0.01469 -0.00998 0.00469 3.08114 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.06707 0.00034 -0.00243 0.01018 0.00773 -2.05934 D72 2.15026 0.00012 -0.00049 0.00242 0.00193 2.15219 D73 2.06707 -0.00034 0.00244 -0.01018 -0.00773 2.05934 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.06585 -0.00022 0.00195 -0.00776 -0.00580 -2.07165 D76 -2.15026 -0.00012 0.00049 -0.00242 -0.00193 -2.15219 D77 2.06585 0.00022 -0.00195 0.00776 0.00580 2.07165 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.02104 0.00099 0.01713 0.01476 0.03190 1.05294 D80 -2.07289 -0.00068 -0.00404 -0.01885 -0.02290 -2.09579 D81 3.08174 0.00102 0.01845 0.01014 0.02860 3.11035 D82 -0.01219 -0.00066 -0.00272 -0.02348 -0.02620 -0.03839 D83 -1.08854 0.00100 0.01861 0.00991 0.02852 -1.06002 D84 2.10071 -0.00067 -0.00257 -0.02371 -0.02628 2.07443 D85 0.02129 0.00115 0.00478 0.04098 0.04573 0.06702 D86 -3.07645 -0.00037 -0.01470 0.00998 -0.00470 -3.08114 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.025662 0.001800 NO RMS Displacement 0.005384 0.001200 NO Predicted change in Energy=-1.966272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840626 1.019932 -0.023298 2 6 0 -0.740966 0.385952 -1.396162 3 6 0 0.565519 0.898608 -2.062288 4 6 0 0.565519 2.461641 -2.062290 5 6 0 -0.740966 2.974298 -1.396164 6 6 0 -0.840626 2.340320 -0.023299 7 1 0 -0.904342 0.416122 0.858554 8 1 0 -0.770512 -0.691768 -1.355108 9 1 0 1.415066 0.523501 -1.509341 10 1 0 1.415065 2.836749 -1.509343 11 1 0 -0.770512 4.052018 -1.355112 12 1 0 -0.904343 2.944132 0.858552 13 1 0 0.628131 2.843352 -3.073697 14 1 0 0.628131 0.516895 -3.073695 15 6 0 -3.245511 0.532493 -1.599497 16 6 0 -1.925988 0.913286 -2.249883 17 6 0 -1.925988 2.446961 -2.249884 18 6 0 -3.245512 2.827756 -1.599500 19 1 0 -1.883269 0.493674 -3.244897 20 1 0 -1.883269 2.866573 -3.244900 21 8 0 -3.671270 -0.549817 -1.357402 22 8 0 -3.671270 3.910066 -1.357406 23 8 0 -3.952578 1.680125 -1.306754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515460 0.000000 3 C 2.479808 1.553526 0.000000 4 C 2.865878 2.541478 1.563032 0.000000 5 C 2.390448 2.588347 2.541479 1.553526 0.000000 6 C 1.320387 2.390448 2.865878 2.479808 1.515461 7 H 1.070658 2.260829 3.305239 3.856937 3.413900 8 H 2.169920 1.078906 2.194169 3.497008 3.666415 9 H 2.746437 2.163377 1.080827 2.187206 3.266143 10 H 3.255349 3.266143 2.187206 1.080826 2.163377 11 H 3.312429 3.666415 3.497009 2.194169 1.078906 12 H 2.117607 3.413900 3.856937 3.305239 2.260829 13 H 3.845393 3.275266 2.192920 1.082852 2.169260 14 H 3.422750 2.169260 1.082852 2.192920 3.275266 15 C 2.916415 2.517056 3.856445 4.296480 3.503785 16 C 2.479328 1.552804 2.498602 2.939421 2.526041 17 C 2.858691 2.526041 2.939421 2.498603 1.552804 18 C 3.396486 3.503785 4.296480 3.856445 2.517056 19 H 3.426771 2.175841 2.749381 3.356787 3.297904 20 H 3.856929 3.297904 3.356786 2.749381 2.175841 21 O 3.500928 3.076337 4.532679 5.245581 4.583402 22 O 4.259726 4.583402 5.245581 4.532679 3.076337 23 O 3.430359 3.463717 4.647021 4.647021 3.463717 6 7 8 9 10 6 C 0.000000 7 H 2.117607 0.000000 8 H 3.312429 2.479038 0.000000 9 H 3.255350 3.316340 2.505477 0.000000 10 H 2.746437 4.104391 4.153428 2.313248 0.000000 11 H 2.169920 4.258869 4.743786 4.153429 2.505477 12 H 1.070658 2.528009 4.258869 4.104391 3.316340 13 H 3.422750 4.868523 4.172149 2.906577 1.751146 14 H 3.845393 4.221518 2.524006 1.751146 2.906577 15 C 3.396485 3.396562 2.772032 4.661458 5.199875 16 C 2.858691 3.309579 2.170702 3.444267 3.925652 17 C 2.479328 3.851033 3.462279 3.925652 3.444267 18 C 2.916415 4.164022 4.309571 5.199875 4.661458 19 H 3.856929 4.219316 2.492951 3.727205 4.402404 20 H 3.426771 4.878661 4.179872 4.402404 3.727205 21 O 4.259726 3.674152 2.904231 5.200568 6.112506 22 O 3.500927 4.977350 5.439787 6.112505 5.200568 23 O 3.430359 3.946898 3.969101 5.494581 5.494581 11 12 13 14 15 11 H 0.000000 12 H 2.479038 0.000000 13 H 2.524006 4.221518 0.000000 14 H 4.172149 4.868523 2.326458 0.000000 15 C 4.309571 4.164021 4.745360 4.144708 0.000000 16 C 3.462279 3.851033 3.305654 2.712806 1.519588 17 C 2.170702 3.309579 2.712806 3.305654 2.414402 18 C 2.772033 3.396562 4.144708 4.745360 2.295263 19 H 4.179872 4.878661 3.443462 2.517335 2.136482 20 H 2.492951 4.219316 2.517335 3.443461 3.164014 21 O 5.439787 4.977350 5.739696 4.750619 1.187971 22 O 2.904230 3.674151 4.750619 5.739696 3.412899 23 O 3.969101 3.946898 5.045600 5.045600 1.379384 16 17 18 19 20 16 C 0.000000 17 C 1.533675 0.000000 18 C 2.414402 1.519588 0.000000 19 H 1.080719 2.192535 3.164013 0.000000 20 H 2.192535 1.080719 2.136482 2.372899 0.000000 21 O 2.446058 3.580951 3.412899 2.801510 4.293170 22 O 3.580951 2.446058 1.187971 4.293170 2.801510 23 O 2.363176 2.363176 1.379384 3.073452 3.073452 21 22 23 21 O 0.000000 22 O 4.459883 0.000000 23 O 2.248185 2.248185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901502 -0.660194 1.458318 2 6 0 1.040343 -1.294173 0.088861 3 6 0 2.365324 -0.781516 -0.539669 4 6 0 2.365324 0.781516 -0.539669 5 6 0 1.040343 1.294173 0.088861 6 6 0 0.901502 0.660194 1.458318 7 1 0 0.812619 -1.264005 2.337989 8 1 0 1.009635 -2.371893 0.129053 9 1 0 3.198727 -1.156624 0.037322 10 1 0 3.198727 1.156624 0.037322 11 1 0 1.009635 2.371893 0.129053 12 1 0 0.812619 1.264005 2.337989 13 1 0 2.456804 1.163229 -1.548875 14 1 0 2.456804 -1.163229 -1.548875 15 6 0 -1.457372 -1.147631 -0.185942 16 6 0 -0.119807 -0.766838 -0.798365 17 6 0 -0.119807 0.766837 -0.798366 18 6 0 -1.457372 1.147632 -0.185942 19 1 0 -0.048679 -1.186450 -1.791754 20 1 0 -0.048679 1.186450 -1.791754 21 8 0 -1.889874 -2.229941 0.043890 22 8 0 -1.889873 2.229941 0.043890 23 8 0 -2.172514 0.000000 0.086483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965813 0.9144468 0.6749632 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1403366020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000491 0.000000 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721167306 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 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 -0.000541051 0.000797589 -0.000743172 2 6 0.000650280 0.001452806 0.000520828 3 6 -0.001906306 0.001428416 -0.000194443 4 6 -0.001906481 -0.001428378 -0.000194469 5 6 0.000650271 -0.001452992 0.000520839 6 6 -0.000541063 -0.000797502 -0.000743371 7 1 0.000081905 0.000153586 0.000416117 8 1 -0.000184384 -0.000604155 -0.000148962 9 1 0.000122656 -0.000604702 0.000173457 10 1 0.000122700 0.000604722 0.000173465 11 1 -0.000184372 0.000604217 -0.000148958 12 1 0.000081920 -0.000153633 0.000416166 13 1 0.000482095 0.000360077 -0.000759607 14 1 0.000482058 -0.000360074 -0.000759619 15 6 -0.000379492 -0.000323069 -0.004531583 16 6 0.001474192 -0.000166135 0.003234493 17 6 0.001474160 0.000166189 0.003234464 18 6 -0.000379228 0.000322896 -0.004531299 19 1 -0.000592536 -0.000862350 -0.000302346 20 1 -0.000592515 0.000862317 -0.000302373 21 8 0.000115400 -0.003121694 0.001451528 22 8 0.000115261 0.003121828 0.001451438 23 8 0.001354531 0.000000040 0.001767409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531583 RMS 0.001329150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003098642 RMS 0.000647142 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.69D-05 DEPred=-1.97D-04 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.21D-01 DXMaxT set to 1.17D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00335 0.00539 0.00792 0.01008 0.01190 Eigenvalues --- 0.01637 0.01868 0.01978 0.02735 0.03061 Eigenvalues --- 0.03690 0.04147 0.04261 0.04413 0.04415 Eigenvalues --- 0.04897 0.04972 0.04973 0.05087 0.05455 Eigenvalues --- 0.05655 0.06593 0.07453 0.07546 0.07677 Eigenvalues --- 0.08108 0.08215 0.08796 0.09916 0.10479 Eigenvalues --- 0.12182 0.15585 0.15939 0.16000 0.18624 Eigenvalues --- 0.21321 0.23256 0.24632 0.24803 0.24999 Eigenvalues --- 0.25511 0.25822 0.27030 0.28083 0.28118 Eigenvalues --- 0.29096 0.30061 0.32601 0.34043 0.34149 Eigenvalues --- 0.34149 0.34331 0.34341 0.34414 0.34505 Eigenvalues --- 0.34897 0.35251 0.36363 0.43483 0.45917 Eigenvalues --- 0.53075 1.06012 1.07389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.25049596D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35424 0.32196 0.32380 Iteration 1 RMS(Cart)= 0.00438835 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86381 -0.00022 -0.00336 0.00119 -0.00217 2.86164 R2 2.49517 -0.00083 -0.00275 0.00159 -0.00116 2.49401 R3 2.02325 0.00025 -0.00090 0.00165 0.00075 2.02400 R4 2.93574 -0.00087 -0.00199 -0.00008 -0.00207 2.93367 R5 2.03884 0.00060 0.00028 0.00134 0.00162 2.04045 R6 2.93437 -0.00161 -0.00444 0.00031 -0.00413 2.93025 R7 2.95370 -0.00080 -0.00571 0.00196 -0.00375 2.94996 R8 2.04247 0.00040 0.00042 0.00099 0.00141 2.04388 R9 2.04629 0.00086 0.00094 0.00134 0.00227 2.04857 R10 2.93574 -0.00087 -0.00199 -0.00008 -0.00207 2.93367 R11 2.04247 0.00040 0.00042 0.00099 0.00141 2.04388 R12 2.04629 0.00086 0.00094 0.00134 0.00227 2.04857 R13 2.86381 -0.00022 -0.00336 0.00119 -0.00217 2.86164 R14 2.03884 0.00060 0.00028 0.00134 0.00162 2.04045 R15 2.93437 -0.00161 -0.00444 0.00031 -0.00413 2.93025 R16 2.02325 0.00025 -0.00090 0.00165 0.00075 2.02400 R17 2.87160 -0.00101 -0.00556 0.00151 -0.00405 2.86756 R18 2.24494 0.00310 0.00174 0.00083 0.00257 2.24751 R19 2.60666 0.00176 0.00406 0.00041 0.00448 2.61114 R20 2.89823 0.00153 0.00189 0.00092 0.00280 2.90103 R21 2.04226 0.00059 0.00077 0.00121 0.00198 2.04424 R22 2.87160 -0.00101 -0.00556 0.00151 -0.00405 2.86756 R23 2.04226 0.00059 0.00077 0.00121 0.00198 2.04424 R24 2.24494 0.00310 0.00174 0.00083 0.00257 2.24751 R25 2.60666 0.00176 0.00406 0.00041 0.00448 2.61114 A1 2.00241 0.00004 0.00040 -0.00004 0.00036 2.00278 A2 2.11080 0.00034 0.00322 -0.00075 0.00247 2.11327 A3 2.16997 -0.00038 -0.00362 0.00079 -0.00283 2.16714 A4 1.88146 0.00043 0.00403 0.00022 0.00426 1.88572 A5 1.96233 0.00007 0.00186 -0.00015 0.00171 1.96405 A6 1.88158 0.00006 0.00020 0.00023 0.00042 1.88200 A7 1.94871 0.00000 -0.00026 0.00060 0.00034 1.94905 A8 1.86919 -0.00044 -0.00526 -0.00077 -0.00602 1.86316 A9 1.91692 -0.00013 -0.00088 -0.00017 -0.00104 1.91587 A10 1.90710 0.00011 0.00064 0.00008 0.00073 1.90782 A11 1.90406 -0.00039 -0.00218 -0.00078 -0.00296 1.90110 A12 1.91006 0.00024 0.00073 0.00105 0.00178 1.91184 A13 1.92523 0.00010 0.00259 -0.00004 0.00256 1.92778 A14 1.93104 0.00009 0.00210 -0.00064 0.00146 1.93250 A15 1.88605 -0.00014 -0.00399 0.00033 -0.00366 1.88239 A16 1.90710 0.00011 0.00064 0.00008 0.00073 1.90782 A17 1.92523 0.00010 0.00259 -0.00004 0.00255 1.92778 A18 1.93104 0.00009 0.00210 -0.00064 0.00146 1.93250 A19 1.90406 -0.00039 -0.00218 -0.00078 -0.00296 1.90110 A20 1.91006 0.00024 0.00073 0.00105 0.00178 1.91184 A21 1.88605 -0.00014 -0.00399 0.00033 -0.00366 1.88239 A22 1.88146 0.00043 0.00403 0.00022 0.00426 1.88572 A23 1.94871 0.00000 -0.00026 0.00060 0.00034 1.94905 A24 1.86919 -0.00044 -0.00526 -0.00077 -0.00602 1.86317 A25 1.96233 0.00007 0.00186 -0.00015 0.00171 1.96405 A26 1.88158 0.00006 0.00020 0.00023 0.00042 1.88200 A27 1.91692 -0.00013 -0.00088 -0.00017 -0.00104 1.91587 A28 2.00241 0.00004 0.00040 -0.00004 0.00036 2.00278 A29 2.16997 -0.00038 -0.00363 0.00079 -0.00283 2.16714 A30 2.11080 0.00034 0.00322 -0.00075 0.00247 2.11327 A31 2.24815 -0.00033 0.00020 -0.00060 -0.00034 2.24781 A32 1.90440 -0.00117 -0.00239 -0.00077 -0.00305 1.90136 A33 2.13061 0.00151 0.00188 0.00137 0.00332 2.13393 A34 1.92012 0.00001 0.00486 -0.00038 0.00448 1.92460 A35 1.91729 -0.00022 -0.00042 0.00022 -0.00020 1.91709 A36 1.92215 0.00003 -0.00193 0.00004 -0.00190 1.92025 A37 1.82409 0.00064 0.00196 0.00011 0.00207 1.82616 A38 1.90825 -0.00072 -0.00592 -0.00050 -0.00643 1.90182 A39 1.96955 0.00027 0.00178 0.00049 0.00226 1.97181 A40 1.91729 -0.00022 -0.00042 0.00022 -0.00020 1.91709 A41 1.92012 0.00001 0.00486 -0.00038 0.00447 1.92460 A42 1.92215 0.00003 -0.00193 0.00004 -0.00190 1.92025 A43 1.82409 0.00064 0.00196 0.00011 0.00207 1.82616 A44 1.96955 0.00027 0.00178 0.00049 0.00226 1.97181 A45 1.90825 -0.00072 -0.00592 -0.00050 -0.00643 1.90182 A46 2.24815 -0.00033 0.00020 -0.00060 -0.00034 2.24781 A47 1.90440 -0.00117 -0.00239 -0.00077 -0.00305 1.90136 A48 2.13061 0.00151 0.00188 0.00137 0.00332 2.13393 A49 1.96536 0.00113 0.00219 0.00109 0.00334 1.96870 D1 1.01284 -0.00048 -0.00412 -0.00024 -0.00436 1.00848 D2 -3.11502 -0.00013 -0.00032 0.00058 0.00025 -3.11477 D3 -0.99960 -0.00021 -0.00013 0.00043 0.00030 -0.99930 D4 -2.12843 -0.00023 -0.00338 0.00094 -0.00243 -2.13086 D5 0.02690 0.00012 0.00042 0.00176 0.00218 0.02907 D6 2.14232 0.00004 0.00062 0.00161 0.00223 2.14455 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14125 0.00026 0.00077 0.00123 0.00199 -3.13926 D9 3.14125 -0.00026 -0.00077 -0.00123 -0.00199 3.13926 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95491 0.00040 0.00358 0.00014 0.00372 -0.95119 D12 1.15116 0.00035 0.00580 -0.00033 0.00547 1.15663 D13 -3.07181 0.00008 0.00014 0.00022 0.00036 -3.07146 D14 -3.11850 0.00001 -0.00142 -0.00022 -0.00164 -3.12015 D15 -1.01243 -0.00004 0.00080 -0.00069 0.00011 -1.01233 D16 1.04778 -0.00031 -0.00487 -0.00014 -0.00501 1.04277 D17 1.06568 0.00046 0.00313 0.00013 0.00326 1.06894 D18 -3.11144 0.00040 0.00535 -0.00034 0.00501 -3.10643 D19 -1.05123 0.00014 -0.00031 0.00021 -0.00010 -1.05133 D20 -1.05059 -0.00060 -0.00523 -0.00029 -0.00552 -1.05611 D21 0.94823 0.00005 -0.00036 -0.00025 -0.00060 0.94762 D22 3.12799 0.00026 0.00027 0.00055 0.00082 3.12880 D23 -3.07110 -0.00090 -0.00735 -0.00027 -0.00763 -3.07873 D24 -1.07228 -0.00025 -0.00248 -0.00023 -0.00271 -1.07499 D25 1.10748 -0.00004 -0.00186 0.00057 -0.00129 1.10618 D26 1.09292 -0.00055 -0.00336 -0.00043 -0.00379 1.08913 D27 3.09174 0.00010 0.00151 -0.00039 0.00113 3.09286 D28 -1.01169 0.00031 0.00214 0.00041 0.00255 -1.00914 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09310 -0.00036 -0.00069 -0.00094 -0.00162 2.09148 D31 -2.10413 -0.00042 -0.00265 -0.00095 -0.00360 -2.10773 D32 -2.09310 0.00036 0.00069 0.00094 0.00162 -2.09148 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.08596 -0.00006 -0.00196 -0.00002 -0.00198 2.08398 D35 2.10413 0.00042 0.00265 0.00096 0.00360 2.10773 D36 -2.08596 0.00006 0.00196 0.00002 0.00198 -2.08398 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95491 -0.00040 -0.00358 -0.00014 -0.00372 0.95119 D39 3.11850 -0.00001 0.00142 0.00021 0.00164 3.12015 D40 -1.06568 -0.00046 -0.00313 -0.00013 -0.00326 -1.06894 D41 -1.15116 -0.00035 -0.00580 0.00033 -0.00547 -1.15663 D42 1.01243 0.00004 -0.00080 0.00069 -0.00011 1.01233 D43 3.11144 -0.00040 -0.00535 0.00034 -0.00501 3.10643 D44 3.07181 -0.00008 -0.00014 -0.00022 -0.00036 3.07146 D45 -1.04778 0.00031 0.00487 0.00014 0.00501 -1.04277 D46 1.05123 -0.00014 0.00031 -0.00021 0.00010 1.05133 D47 -1.01284 0.00048 0.00412 0.00024 0.00435 -1.00848 D48 2.12843 0.00023 0.00338 -0.00094 0.00243 2.13086 D49 3.11502 0.00013 0.00032 -0.00058 -0.00025 3.11477 D50 -0.02690 -0.00012 -0.00042 -0.00176 -0.00218 -0.02907 D51 0.99960 0.00021 0.00013 -0.00043 -0.00030 0.99930 D52 -2.14232 -0.00004 -0.00062 -0.00161 -0.00223 -2.14455 D53 1.07228 0.00025 0.00248 0.00023 0.00271 1.07499 D54 3.07110 0.00090 0.00735 0.00027 0.00763 3.07873 D55 -1.10748 0.00004 0.00186 -0.00057 0.00129 -1.10619 D56 -0.94823 -0.00005 0.00036 0.00025 0.00060 -0.94763 D57 1.05059 0.00060 0.00523 0.00029 0.00552 1.05611 D58 -3.12799 -0.00026 -0.00027 -0.00055 -0.00082 -3.12880 D59 -3.09174 -0.00010 -0.00151 0.00038 -0.00113 -3.09286 D60 -1.09292 0.00055 0.00336 0.00042 0.00379 -1.08913 D61 1.01169 -0.00031 -0.00214 -0.00041 -0.00255 1.00914 D62 -1.05294 0.00081 0.00961 0.00200 0.01160 -1.04134 D63 -3.11035 0.00071 0.00664 0.00186 0.00850 -3.10185 D64 1.06002 0.00040 0.00648 0.00149 0.00797 1.06799 D65 2.09579 -0.00039 -0.01220 0.00202 -0.01019 2.08561 D66 0.03839 -0.00048 -0.01517 0.00188 -0.01329 0.02510 D67 -2.07442 -0.00079 -0.01533 0.00151 -0.01382 -2.08825 D68 -0.06702 0.00080 0.02646 -0.00334 0.02313 -0.04389 D69 3.08114 -0.00029 0.00639 -0.00332 0.00306 3.08420 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.05934 -0.00026 -0.00655 0.00028 -0.00627 -2.06562 D72 2.15219 0.00007 -0.00156 0.00056 -0.00100 2.15119 D73 2.05934 0.00026 0.00655 -0.00027 0.00628 2.06562 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.07165 0.00033 0.00499 0.00028 0.00528 -2.06637 D76 -2.15219 -0.00007 0.00156 -0.00056 0.00100 -2.15119 D77 2.07165 -0.00033 -0.00499 -0.00028 -0.00527 2.06638 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.05294 -0.00081 -0.00961 -0.00199 -0.01159 1.04135 D80 -2.09579 0.00039 0.01220 -0.00202 0.01018 -2.08561 D81 3.11035 -0.00071 -0.00664 -0.00186 -0.00849 3.10186 D82 -0.03839 0.00048 0.01517 -0.00189 0.01329 -0.02510 D83 -1.06002 -0.00040 -0.00649 -0.00148 -0.00796 -1.06799 D84 2.07443 0.00079 0.01533 -0.00151 0.01382 2.08824 D85 0.06702 -0.00080 -0.02646 0.00334 -0.02312 0.04389 D86 -3.08114 0.00029 -0.00639 0.00331 -0.00307 -3.08421 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.014815 0.001800 NO RMS Displacement 0.004393 0.001200 NO Predicted change in Energy=-1.552017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841575 1.020239 -0.020375 2 6 0 -0.740871 0.386242 -1.391888 3 6 0 0.560681 0.899599 -2.064541 4 6 0 0.560681 2.460649 -2.064543 5 6 0 -0.740870 2.974008 -1.391890 6 6 0 -0.841574 2.340014 -0.020376 7 1 0 -0.904407 0.418715 0.863581 8 1 0 -0.770596 -0.692383 -1.352302 9 1 0 1.412145 0.521643 -1.515035 10 1 0 1.412146 2.838607 -1.515039 11 1 0 -0.770595 4.052633 -1.352306 12 1 0 -0.904406 2.941540 0.863579 13 1 0 0.621408 2.844260 -3.076635 14 1 0 0.621409 0.515985 -3.076632 15 6 0 -3.244997 0.529242 -1.607337 16 6 0 -1.923047 0.912546 -2.246220 17 6 0 -1.923048 2.447703 -2.246221 18 6 0 -3.244996 2.831007 -1.607335 19 1 0 -1.877858 0.490272 -3.241137 20 1 0 -1.877860 2.869976 -3.241138 21 8 0 -3.667387 -0.555217 -1.362291 22 8 0 -3.667389 3.915466 -1.362295 23 8 0 -3.947114 1.680124 -1.304438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514312 0.000000 3 C 2.481832 1.552429 0.000000 4 C 2.867006 2.539619 1.561049 0.000000 5 C 2.389227 2.587765 2.539619 1.552429 0.000000 6 C 1.319774 2.389227 2.867006 2.481832 1.514312 7 H 1.071055 2.261623 3.309326 3.858742 3.412246 8 H 2.170747 1.079761 2.194081 3.495883 3.666725 9 H 2.749884 2.160781 1.081573 2.187852 3.265690 10 H 3.258793 3.265691 2.187851 1.081573 2.160781 11 H 3.312777 3.666725 3.495883 2.194081 1.079761 12 H 2.115826 3.412246 3.858742 3.309326 2.261623 13 H 3.848129 3.276588 2.193109 1.084055 2.170484 14 H 3.425682 2.170484 1.084055 2.193109 3.276588 15 C 2.921637 2.517442 3.850894 4.292150 3.506273 16 C 2.477008 1.550620 2.490398 2.932326 2.525282 17 C 2.856856 2.525282 2.932327 2.490398 1.550620 18 C 3.402022 3.506271 4.292150 3.850894 2.517441 19 H 3.424625 2.173312 2.738321 3.348617 3.298697 20 H 3.855999 3.298698 3.348619 2.738322 2.173312 21 O 3.502573 3.074365 4.526169 5.240722 4.584845 22 O 4.262430 4.584845 5.240723 4.526171 3.074367 23 O 3.424710 3.458580 4.637585 4.637585 3.458581 6 7 8 9 10 6 C 0.000000 7 H 2.115826 0.000000 8 H 3.312777 2.482454 0.000000 9 H 3.258792 3.321871 2.502938 0.000000 10 H 2.749884 4.108543 4.154363 2.316964 0.000000 11 H 2.170747 4.258336 4.745016 4.154363 2.502938 12 H 1.071055 2.522826 4.258336 4.108542 3.321871 13 H 3.425682 4.872031 4.173589 2.908335 1.750395 14 H 3.848129 4.226447 2.524113 1.750395 2.908335 15 C 3.402026 3.405292 2.771293 4.658063 5.199102 16 C 2.856857 3.309436 2.168647 3.436706 3.920185 17 C 2.477008 3.850363 3.462279 3.920186 3.436706 18 C 2.921634 4.171683 4.313000 5.199100 4.658062 19 H 3.855999 4.219175 2.488454 3.715446 4.395250 20 H 3.424625 4.879039 4.181404 4.395252 3.715447 21 O 4.262431 3.679281 2.900054 5.194671 6.110894 22 O 3.502574 4.981552 5.442773 6.110894 5.194673 23 O 3.424711 3.943289 3.965015 5.487084 5.487085 11 12 13 14 15 11 H 0.000000 12 H 2.482454 0.000000 13 H 2.524113 4.226447 0.000000 14 H 4.173590 4.872031 2.328275 0.000000 15 C 4.313002 4.171687 4.739961 4.136193 0.000000 16 C 3.462279 3.850364 3.300813 2.705753 1.517446 17 C 2.168647 3.309435 2.705753 3.300814 2.415826 18 C 2.771294 3.405289 4.136194 4.739962 2.301765 19 H 4.181403 4.879039 3.437245 2.504807 2.130702 20 H 2.488453 4.219175 2.504808 3.437249 3.165029 21 O 5.442773 4.981553 5.734909 4.741329 1.189332 22 O 2.900056 3.679282 4.741331 5.734911 3.421253 23 O 3.965017 3.943290 5.036595 5.036595 1.381755 16 17 18 19 20 16 C 0.000000 17 C 1.535158 0.000000 18 C 2.415826 1.517446 0.000000 19 H 1.081766 2.196233 3.165030 0.000000 20 H 2.196233 1.081766 2.130702 2.379705 0.000000 21 O 2.445072 3.583515 3.421253 2.797413 4.297024 22 O 3.583515 2.445072 1.189332 4.297025 2.797412 23 O 2.360715 2.360715 1.381755 3.073821 3.073820 21 22 23 21 O 0.000000 22 O 4.470683 0.000000 23 O 2.253518 2.253518 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901296 -0.659886 1.460688 2 6 0 1.039656 -1.293882 0.092460 3 6 0 2.359202 -0.780525 -0.544168 4 6 0 2.359203 0.780524 -0.544170 5 6 0 1.039656 1.293883 0.092459 6 6 0 0.901297 0.659888 1.460687 7 1 0 0.814193 -1.261411 2.342583 8 1 0 1.008853 -2.372508 0.131214 9 1 0 3.195243 -1.158482 0.028531 10 1 0 3.195243 1.158482 0.028529 11 1 0 1.008855 2.372508 0.131212 12 1 0 0.814195 1.261414 2.342582 13 1 0 2.447722 1.164136 -1.554210 14 1 0 2.447722 -1.164139 -1.554208 15 6 0 -1.457603 -1.150883 -0.191729 16 6 0 -0.118595 -0.767579 -0.794039 17 6 0 -0.118595 0.767579 -0.794039 18 6 0 -1.457602 1.150882 -0.191725 19 1 0 -0.046079 -1.189852 -1.787339 20 1 0 -0.046081 1.189852 -1.787339 21 8 0 -1.886569 -2.235342 0.041615 22 8 0 -1.886570 2.235341 0.041614 23 8 0 -2.167780 0.000000 0.091760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926900 0.9166806 0.6755497 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2010831734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000183 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721320391 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0018 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 0.000006764 0.000253968 0.000012575 2 6 0.000038793 0.000171125 -0.000111857 3 6 -0.000112263 -0.000073364 0.000075159 4 6 -0.000112224 0.000073403 0.000075191 5 6 0.000038923 -0.000171201 -0.000111897 6 6 0.000006714 -0.000253972 0.000012561 7 1 -0.000002281 0.000037888 -0.000046123 8 1 -0.000028743 0.000013417 0.000012717 9 1 0.000037588 0.000014271 -0.000028418 10 1 0.000037605 -0.000014267 -0.000028430 11 1 -0.000028729 -0.000013410 0.000012708 12 1 -0.000002269 -0.000037893 -0.000046114 13 1 0.000019106 -0.000014045 0.000005617 14 1 0.000019111 0.000014044 0.000005617 15 6 -0.000002696 0.000216369 -0.000039447 16 6 0.000126992 0.000035136 0.000108578 17 6 0.000127217 -0.000035155 0.000109062 18 6 -0.000003421 -0.000216233 -0.000041045 19 1 -0.000029625 -0.000015155 -0.000001750 20 1 -0.000029747 0.000015197 -0.000001695 21 8 -0.000021915 -0.000035339 0.000014664 22 8 -0.000021625 0.000035261 0.000015255 23 8 -0.000063274 -0.000000046 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253972 RMS 0.000080240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314169 RMS 0.000040929 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.53D-04 DEPred=-1.55D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 1.9618D-01 1.8703D-01 Trust test= 9.86D-01 RLast= 6.23D-02 DXMaxT set to 1.87D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00334 0.00540 0.00794 0.01059 0.01188 Eigenvalues --- 0.01636 0.01862 0.01976 0.02750 0.03070 Eigenvalues --- 0.03678 0.04148 0.04412 0.04436 0.04624 Eigenvalues --- 0.04883 0.04962 0.04962 0.05061 0.05458 Eigenvalues --- 0.05662 0.06601 0.07459 0.07615 0.07693 Eigenvalues --- 0.08063 0.08218 0.08825 0.09956 0.10484 Eigenvalues --- 0.12205 0.15726 0.15971 0.16001 0.18630 Eigenvalues --- 0.21617 0.23261 0.24630 0.24997 0.25258 Eigenvalues --- 0.25505 0.25866 0.27023 0.28120 0.28383 Eigenvalues --- 0.29108 0.29976 0.32751 0.34043 0.34149 Eigenvalues --- 0.34160 0.34331 0.34343 0.34453 0.34505 Eigenvalues --- 0.34872 0.35251 0.36643 0.44225 0.45937 Eigenvalues --- 0.53765 1.06012 1.07779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.75139133D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90616 0.03033 0.02850 0.03501 Iteration 1 RMS(Cart)= 0.00026296 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 -0.00004 -0.00014 -0.00002 -0.00016 2.86147 R2 2.49401 -0.00031 -0.00018 -0.00036 -0.00053 2.49348 R3 2.02400 -0.00006 -0.00017 0.00003 -0.00013 2.02387 R4 2.93367 -0.00010 -0.00001 -0.00030 -0.00031 2.93335 R5 2.04045 -0.00001 -0.00013 0.00012 -0.00001 2.04045 R6 2.93025 -0.00010 -0.00007 -0.00030 -0.00037 2.92988 R7 2.94996 -0.00004 -0.00023 0.00016 -0.00006 2.94989 R8 2.04388 0.00001 -0.00009 0.00014 0.00005 2.04392 R9 2.04857 -0.00001 -0.00012 0.00013 0.00001 2.04857 R10 2.93367 -0.00010 -0.00001 -0.00030 -0.00031 2.93335 R11 2.04388 0.00001 -0.00009 0.00014 0.00005 2.04392 R12 2.04857 -0.00001 -0.00012 0.00013 0.00001 2.04857 R13 2.86164 -0.00004 -0.00014 -0.00002 -0.00016 2.86148 R14 2.04045 -0.00001 -0.00013 0.00012 -0.00001 2.04045 R15 2.93025 -0.00010 -0.00007 -0.00030 -0.00037 2.92988 R16 2.02400 -0.00006 -0.00017 0.00003 -0.00013 2.02387 R17 2.86756 0.00003 -0.00019 0.00024 0.00006 2.86762 R18 2.24751 0.00004 -0.00007 0.00013 0.00006 2.24758 R19 2.61114 -0.00009 -0.00001 -0.00014 -0.00014 2.61099 R20 2.90103 -0.00014 -0.00007 -0.00036 -0.00043 2.90060 R21 2.04424 0.00001 -0.00011 0.00015 0.00004 2.04429 R22 2.86756 0.00003 -0.00019 0.00024 0.00006 2.86762 R23 2.04424 0.00001 -0.00011 0.00015 0.00004 2.04429 R24 2.24751 0.00004 -0.00007 0.00013 0.00006 2.24758 R25 2.61114 -0.00009 -0.00001 -0.00014 -0.00014 2.61099 A1 2.00278 0.00001 0.00001 -0.00007 -0.00006 2.00271 A2 2.11327 0.00000 0.00009 -0.00001 0.00008 2.11335 A3 2.16714 -0.00001 -0.00010 0.00009 -0.00002 2.16712 A4 1.88572 0.00000 0.00001 0.00010 0.00011 1.88583 A5 1.96405 0.00000 0.00003 -0.00021 -0.00018 1.96386 A6 1.88200 0.00000 -0.00002 0.00010 0.00008 1.88207 A7 1.94905 -0.00001 -0.00006 0.00021 0.00015 1.94920 A8 1.86316 0.00003 0.00003 0.00005 0.00008 1.86324 A9 1.91587 -0.00002 0.00001 -0.00023 -0.00022 1.91565 A10 1.90782 -0.00003 0.00000 -0.00013 -0.00013 1.90769 A11 1.90110 0.00004 0.00005 0.00035 0.00040 1.90150 A12 1.91184 0.00002 -0.00009 0.00022 0.00013 1.91197 A13 1.92778 -0.00001 0.00002 -0.00009 -0.00007 1.92772 A14 1.93250 0.00000 0.00008 -0.00022 -0.00014 1.93236 A15 1.88239 -0.00001 -0.00006 -0.00012 -0.00018 1.88220 A16 1.90782 -0.00003 0.00000 -0.00013 -0.00013 1.90769 A17 1.92778 -0.00001 0.00002 -0.00009 -0.00007 1.92772 A18 1.93250 0.00000 0.00008 -0.00022 -0.00014 1.93236 A19 1.90110 0.00004 0.00005 0.00035 0.00041 1.90150 A20 1.91184 0.00002 -0.00009 0.00022 0.00013 1.91197 A21 1.88239 -0.00001 -0.00006 -0.00012 -0.00018 1.88220 A22 1.88572 0.00000 0.00001 0.00010 0.00011 1.88583 A23 1.94905 -0.00001 -0.00006 0.00021 0.00015 1.94920 A24 1.86317 0.00003 0.00003 0.00005 0.00008 1.86324 A25 1.96405 0.00000 0.00003 -0.00021 -0.00018 1.96387 A26 1.88200 0.00000 -0.00002 0.00010 0.00008 1.88207 A27 1.91587 -0.00002 0.00001 -0.00023 -0.00022 1.91565 A28 2.00278 0.00001 0.00001 -0.00007 -0.00006 2.00271 A29 2.16714 -0.00001 -0.00010 0.00009 -0.00002 2.16712 A30 2.11327 0.00000 0.00009 -0.00001 0.00008 2.11335 A31 2.24781 -0.00003 0.00005 -0.00018 -0.00012 2.24769 A32 1.90136 0.00009 0.00004 0.00023 0.00028 1.90163 A33 2.13393 -0.00005 -0.00011 -0.00005 -0.00016 2.13377 A34 1.92460 0.00005 0.00007 0.00039 0.00046 1.92506 A35 1.91709 -0.00001 -0.00002 -0.00003 -0.00006 1.91703 A36 1.92025 -0.00001 -0.00002 0.00003 0.00001 1.92026 A37 1.82616 -0.00003 0.00000 -0.00008 -0.00008 1.82608 A38 1.90182 -0.00003 0.00001 -0.00040 -0.00040 1.90142 A39 1.97181 0.00003 -0.00003 0.00010 0.00007 1.97189 A40 1.91709 -0.00001 -0.00002 -0.00003 -0.00006 1.91703 A41 1.92460 0.00005 0.00007 0.00040 0.00047 1.92506 A42 1.92025 -0.00001 -0.00002 0.00003 0.00001 1.92026 A43 1.82616 -0.00003 0.00000 -0.00008 -0.00008 1.82608 A44 1.97181 0.00003 -0.00003 0.00010 0.00007 1.97189 A45 1.90182 -0.00003 0.00001 -0.00040 -0.00040 1.90142 A46 2.24781 -0.00003 0.00005 -0.00018 -0.00012 2.24769 A47 1.90136 0.00009 0.00004 0.00023 0.00028 1.90163 A48 2.13393 -0.00005 -0.00011 -0.00005 -0.00016 2.13377 A49 1.96870 -0.00011 -0.00009 -0.00033 -0.00042 1.96829 D1 1.00848 0.00003 -0.00001 0.00014 0.00013 1.00861 D2 -3.11477 0.00002 -0.00005 0.00033 0.00028 -3.11449 D3 -0.99930 -0.00001 -0.00004 -0.00002 -0.00006 -0.99935 D4 -2.13086 0.00001 -0.00012 0.00004 -0.00007 -2.13093 D5 0.02907 0.00001 -0.00016 0.00024 0.00008 0.02915 D6 2.14455 -0.00002 -0.00014 -0.00012 -0.00026 2.14429 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13926 -0.00001 -0.00011 -0.00010 -0.00021 -3.13947 D9 3.13926 0.00001 0.00011 0.00010 0.00021 3.13947 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95119 0.00000 0.00002 -0.00010 -0.00009 -0.95128 D12 1.15663 -0.00001 0.00008 -0.00008 0.00000 1.15663 D13 -3.07146 0.00001 -0.00002 0.00011 0.00009 -3.07137 D14 -3.12015 0.00001 0.00001 -0.00005 -0.00004 -3.12018 D15 -1.01233 -0.00001 0.00007 -0.00002 0.00005 -1.01228 D16 1.04277 0.00001 -0.00003 0.00017 0.00014 1.04291 D17 1.06894 0.00001 0.00001 0.00008 0.00010 1.06904 D18 -3.10643 0.00000 0.00007 0.00011 0.00018 -3.10624 D19 -1.05133 0.00002 -0.00002 0.00029 0.00027 -1.05106 D20 -1.05611 0.00001 -0.00001 -0.00005 -0.00007 -1.05618 D21 0.94762 -0.00001 0.00002 0.00005 0.00007 0.94769 D22 3.12880 0.00001 -0.00005 0.00018 0.00013 3.12893 D23 -3.07873 -0.00001 -0.00003 -0.00024 -0.00027 -3.07900 D24 -1.07499 -0.00003 0.00000 -0.00014 -0.00014 -1.07513 D25 1.10618 -0.00001 -0.00007 -0.00001 -0.00008 1.10610 D26 1.08913 -0.00001 0.00001 -0.00039 -0.00038 1.08875 D27 3.09286 -0.00002 0.00005 -0.00029 -0.00024 3.09262 D28 -1.00914 -0.00001 -0.00002 -0.00016 -0.00019 -1.00933 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09148 0.00002 0.00008 0.00029 0.00037 2.09185 D31 -2.10773 0.00000 0.00007 -0.00006 0.00001 -2.10772 D32 -2.09148 -0.00002 -0.00008 -0.00030 -0.00038 -2.09186 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.08398 -0.00002 -0.00001 -0.00035 -0.00036 2.08361 D35 2.10773 0.00000 -0.00007 0.00005 -0.00002 2.10772 D36 -2.08398 0.00002 0.00001 0.00035 0.00036 -2.08362 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.95119 0.00000 -0.00002 0.00011 0.00009 0.95128 D39 3.12015 -0.00001 -0.00001 0.00005 0.00004 3.12018 D40 -1.06894 -0.00001 -0.00001 -0.00008 -0.00009 -1.06903 D41 -1.15663 0.00001 -0.00008 0.00008 0.00000 -1.15663 D42 1.01233 0.00001 -0.00007 0.00002 -0.00005 1.01228 D43 3.10643 0.00000 -0.00007 -0.00011 -0.00018 3.10624 D44 3.07146 -0.00001 0.00002 -0.00010 -0.00009 3.07137 D45 -1.04277 -0.00001 0.00003 -0.00016 -0.00014 -1.04291 D46 1.05133 -0.00002 0.00002 -0.00029 -0.00027 1.05106 D47 -1.00848 -0.00003 0.00001 -0.00014 -0.00013 -1.00861 D48 2.13086 -0.00001 0.00012 -0.00004 0.00007 2.13093 D49 3.11477 -0.00002 0.00005 -0.00033 -0.00028 3.11449 D50 -0.02907 -0.00001 0.00016 -0.00024 -0.00008 -0.02915 D51 0.99930 0.00001 0.00004 0.00002 0.00006 0.99935 D52 -2.14455 0.00002 0.00014 0.00011 0.00026 -2.14429 D53 1.07499 0.00003 0.00000 0.00015 0.00015 1.07514 D54 3.07873 0.00001 0.00003 0.00025 0.00028 3.07901 D55 -1.10619 0.00001 0.00007 0.00002 0.00009 -1.10610 D56 -0.94763 0.00001 -0.00002 -0.00004 -0.00006 -0.94769 D57 1.05611 -0.00001 0.00001 0.00006 0.00008 1.05619 D58 -3.12880 -0.00001 0.00005 -0.00017 -0.00012 -3.12892 D59 -3.09286 0.00002 -0.00005 0.00030 0.00025 -3.09261 D60 -1.08913 0.00001 -0.00001 0.00040 0.00039 -1.08874 D61 1.00914 0.00001 0.00002 0.00017 0.00019 1.00934 D62 -1.04134 0.00000 -0.00025 0.00044 0.00019 -1.04115 D63 -3.10185 0.00000 -0.00026 0.00034 0.00008 -3.10177 D64 1.06799 0.00000 -0.00023 0.00047 0.00024 1.06823 D65 2.08561 0.00000 -0.00022 0.00064 0.00042 2.08603 D66 0.02510 0.00001 -0.00023 0.00053 0.00030 0.02540 D67 -2.08825 0.00001 -0.00019 0.00066 0.00047 -2.08778 D68 -0.04389 -0.00001 0.00040 -0.00091 -0.00050 -0.04439 D69 3.08420 0.00000 0.00043 -0.00073 -0.00030 3.08390 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.06562 -0.00004 -0.00007 -0.00041 -0.00048 -2.06610 D72 2.15119 0.00000 -0.00006 0.00008 0.00002 2.15121 D73 2.06562 0.00004 0.00007 0.00039 0.00046 2.06609 D74 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D75 -2.06637 0.00004 0.00001 0.00048 0.00049 -2.06589 D76 -2.15119 0.00000 0.00006 -0.00009 -0.00003 -2.15122 D77 2.06638 -0.00004 -0.00001 -0.00049 -0.00050 2.06588 D78 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 1.04135 0.00000 0.00025 -0.00048 -0.00023 1.04112 D80 -2.08561 0.00000 0.00022 -0.00062 -0.00040 -2.08602 D81 3.10186 0.00000 0.00026 -0.00037 -0.00011 3.10175 D82 -0.02510 -0.00001 0.00023 -0.00051 -0.00029 -0.02539 D83 -1.06799 0.00000 0.00023 -0.00050 -0.00027 -1.06826 D84 2.08824 -0.00001 0.00019 -0.00065 -0.00045 2.08779 D85 0.04389 0.00001 -0.00040 0.00090 0.00050 0.04439 D86 -3.08421 0.00000 -0.00043 0.00076 0.00033 -3.08388 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.880614D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3198 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.0711 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.5524 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0798 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5506 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.561 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0816 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0841 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5524 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0816 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5143 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0798 -DE/DX = 0.0 ! ! R15 R(5,17) 1.5506 -DE/DX = -0.0001 ! ! R16 R(6,12) 1.0711 -DE/DX = -0.0001 ! ! R17 R(15,16) 1.5174 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1893 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3818 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.5352 -DE/DX = -0.0001 ! ! R21 R(16,19) 1.0818 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5174 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0818 -DE/DX = 0.0 ! ! R24 R(18,22) 1.1893 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3818 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 114.7506 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.0814 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.1679 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.0436 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5317 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.8306 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.6724 -DE/DX = 0.0 ! ! A8 A(3,2,16) 106.7515 -DE/DX = 0.0 ! ! A9 A(8,2,16) 109.7714 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.3101 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.925 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5406 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.4538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.7241 -DE/DX = 0.0 ! ! A15 A(9,3,14) 107.8529 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3101 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.4538 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.7241 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.925 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.5406 -DE/DX = 0.0 ! ! A21 A(10,4,13) 107.8529 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0436 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.6724 -DE/DX = 0.0 ! ! A24 A(4,5,17) 106.7515 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.5317 -DE/DX = 0.0 ! ! A26 A(6,5,17) 107.8306 -DE/DX = 0.0 ! ! A27 A(11,5,17) 109.7714 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.7506 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.1679 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.0814 -DE/DX = 0.0 ! ! A31 A(16,15,21) 128.7898 -DE/DX = 0.0 ! ! A32 A(16,15,23) 108.9396 -DE/DX = 0.0001 ! ! A33 A(21,15,23) 122.2652 -DE/DX = -0.0001 ! ! A34 A(2,16,15) 110.2712 -DE/DX = 0.0001 ! ! A35 A(2,16,17) 109.8412 -DE/DX = 0.0 ! ! A36 A(2,16,19) 110.0224 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.6313 -DE/DX = 0.0 ! ! A38 A(15,16,19) 108.9663 -DE/DX = 0.0 ! ! A39 A(17,16,19) 112.9766 -DE/DX = 0.0 ! ! A40 A(5,17,16) 109.8413 -DE/DX = 0.0 ! ! A41 A(5,17,18) 110.2712 -DE/DX = 0.0001 ! ! A42 A(5,17,20) 110.0224 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.6313 -DE/DX = 0.0 ! ! A44 A(16,17,20) 112.9766 -DE/DX = 0.0 ! ! A45 A(18,17,20) 108.9664 -DE/DX = 0.0 ! ! A46 A(17,18,22) 128.7898 -DE/DX = 0.0 ! ! A47 A(17,18,23) 108.9396 -DE/DX = 0.0001 ! ! A48 A(22,18,23) 122.2652 -DE/DX = -0.0001 ! ! A49 A(15,23,18) 112.7984 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 57.7817 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.4633 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -57.2554 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.0891 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.6659 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 122.8737 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.8664 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.8664 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.4991 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 66.27 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -175.9817 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.7712 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -58.0021 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.7462 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 61.2458 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -177.9851 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -60.2368 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -60.5108 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 54.2949 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) 179.2672 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -176.3982 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -61.5926 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 63.3797 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 62.4023 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 177.208 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -57.8197 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.8329 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -120.764 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.8328 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 119.4031 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 120.7641 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -119.403 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.4991 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.7712 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -61.2458 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -66.27 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 58.0021 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 177.9851 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 175.9816 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.7462 -DE/DX = 0.0 ! ! D46 D(13,4,5,17) 60.2368 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.7818 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 122.0891 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 178.4632 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) -1.6659 -DE/DX = 0.0 ! ! D51 D(17,5,6,1) 57.2554 -DE/DX = 0.0 ! ! D52 D(17,5,6,12) -122.8737 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 61.5925 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) 176.3981 -DE/DX = 0.0 ! ! D55 D(4,5,17,20) -63.3798 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -54.295 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) 60.5106 -DE/DX = 0.0 ! ! D58 D(6,5,17,20) -179.2673 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) -177.208 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) -62.4024 -DE/DX = 0.0 ! ! D61 D(11,5,17,20) 57.8196 -DE/DX = 0.0 ! ! D62 D(21,15,16,2) -59.6644 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -177.7229 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 61.1914 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) 119.4965 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 1.4379 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -119.6477 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) -2.5148 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) 176.7117 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) 0.0001 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -118.3511 -DE/DX = 0.0 ! ! D72 D(2,16,17,20) 123.2543 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) 118.3513 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0001 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -118.3945 -DE/DX = 0.0 ! ! D76 D(19,16,17,5) -123.2541 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 118.3947 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D79 D(5,17,18,22) 59.6648 -DE/DX = 0.0 ! ! D80 D(5,17,18,23) -119.4967 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) 177.7233 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -1.4382 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -61.191 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 119.6475 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) 2.5149 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) -176.7122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841575 1.020239 -0.020375 2 6 0 -0.740871 0.386242 -1.391888 3 6 0 0.560681 0.899599 -2.064541 4 6 0 0.560681 2.460649 -2.064543 5 6 0 -0.740870 2.974008 -1.391890 6 6 0 -0.841574 2.340014 -0.020376 7 1 0 -0.904407 0.418715 0.863581 8 1 0 -0.770596 -0.692383 -1.352302 9 1 0 1.412145 0.521643 -1.515035 10 1 0 1.412146 2.838607 -1.515039 11 1 0 -0.770595 4.052633 -1.352306 12 1 0 -0.904406 2.941540 0.863579 13 1 0 0.621408 2.844260 -3.076635 14 1 0 0.621409 0.515985 -3.076632 15 6 0 -3.244997 0.529242 -1.607337 16 6 0 -1.923047 0.912546 -2.246220 17 6 0 -1.923048 2.447703 -2.246221 18 6 0 -3.244996 2.831007 -1.607335 19 1 0 -1.877858 0.490272 -3.241137 20 1 0 -1.877860 2.869976 -3.241138 21 8 0 -3.667387 -0.555217 -1.362291 22 8 0 -3.667389 3.915466 -1.362295 23 8 0 -3.947114 1.680124 -1.304438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514312 0.000000 3 C 2.481832 1.552429 0.000000 4 C 2.867006 2.539619 1.561049 0.000000 5 C 2.389227 2.587765 2.539619 1.552429 0.000000 6 C 1.319774 2.389227 2.867006 2.481832 1.514312 7 H 1.071055 2.261623 3.309326 3.858742 3.412246 8 H 2.170747 1.079761 2.194081 3.495883 3.666725 9 H 2.749884 2.160781 1.081573 2.187852 3.265690 10 H 3.258793 3.265691 2.187851 1.081573 2.160781 11 H 3.312777 3.666725 3.495883 2.194081 1.079761 12 H 2.115826 3.412246 3.858742 3.309326 2.261623 13 H 3.848129 3.276588 2.193109 1.084055 2.170484 14 H 3.425682 2.170484 1.084055 2.193109 3.276588 15 C 2.921637 2.517442 3.850894 4.292150 3.506273 16 C 2.477008 1.550620 2.490398 2.932326 2.525282 17 C 2.856856 2.525282 2.932327 2.490398 1.550620 18 C 3.402022 3.506271 4.292150 3.850894 2.517441 19 H 3.424625 2.173312 2.738321 3.348617 3.298697 20 H 3.855999 3.298698 3.348619 2.738322 2.173312 21 O 3.502573 3.074365 4.526169 5.240722 4.584845 22 O 4.262430 4.584845 5.240723 4.526171 3.074367 23 O 3.424710 3.458580 4.637585 4.637585 3.458581 6 7 8 9 10 6 C 0.000000 7 H 2.115826 0.000000 8 H 3.312777 2.482454 0.000000 9 H 3.258792 3.321871 2.502938 0.000000 10 H 2.749884 4.108543 4.154363 2.316964 0.000000 11 H 2.170747 4.258336 4.745016 4.154363 2.502938 12 H 1.071055 2.522826 4.258336 4.108542 3.321871 13 H 3.425682 4.872031 4.173589 2.908335 1.750395 14 H 3.848129 4.226447 2.524113 1.750395 2.908335 15 C 3.402026 3.405292 2.771293 4.658063 5.199102 16 C 2.856857 3.309436 2.168647 3.436706 3.920185 17 C 2.477008 3.850363 3.462279 3.920186 3.436706 18 C 2.921634 4.171683 4.313000 5.199100 4.658062 19 H 3.855999 4.219175 2.488454 3.715446 4.395250 20 H 3.424625 4.879039 4.181404 4.395252 3.715447 21 O 4.262431 3.679281 2.900054 5.194671 6.110894 22 O 3.502574 4.981552 5.442773 6.110894 5.194673 23 O 3.424711 3.943289 3.965015 5.487084 5.487085 11 12 13 14 15 11 H 0.000000 12 H 2.482454 0.000000 13 H 2.524113 4.226447 0.000000 14 H 4.173590 4.872031 2.328275 0.000000 15 C 4.313002 4.171687 4.739961 4.136193 0.000000 16 C 3.462279 3.850364 3.300813 2.705753 1.517446 17 C 2.168647 3.309435 2.705753 3.300814 2.415826 18 C 2.771294 3.405289 4.136194 4.739962 2.301765 19 H 4.181403 4.879039 3.437245 2.504807 2.130702 20 H 2.488453 4.219175 2.504808 3.437249 3.165029 21 O 5.442773 4.981553 5.734909 4.741329 1.189332 22 O 2.900056 3.679282 4.741331 5.734911 3.421253 23 O 3.965017 3.943290 5.036595 5.036595 1.381755 16 17 18 19 20 16 C 0.000000 17 C 1.535158 0.000000 18 C 2.415826 1.517446 0.000000 19 H 1.081766 2.196233 3.165030 0.000000 20 H 2.196233 1.081766 2.130702 2.379705 0.000000 21 O 2.445072 3.583515 3.421253 2.797413 4.297024 22 O 3.583515 2.445072 1.189332 4.297025 2.797412 23 O 2.360715 2.360715 1.381755 3.073821 3.073820 21 22 23 21 O 0.000000 22 O 4.470683 0.000000 23 O 2.253518 2.253518 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901296 -0.659886 1.460688 2 6 0 1.039656 -1.293882 0.092460 3 6 0 2.359202 -0.780525 -0.544168 4 6 0 2.359203 0.780524 -0.544170 5 6 0 1.039656 1.293883 0.092459 6 6 0 0.901297 0.659888 1.460687 7 1 0 0.814193 -1.261411 2.342583 8 1 0 1.008853 -2.372508 0.131214 9 1 0 3.195243 -1.158482 0.028531 10 1 0 3.195243 1.158482 0.028529 11 1 0 1.008855 2.372508 0.131212 12 1 0 0.814195 1.261414 2.342582 13 1 0 2.447722 1.164136 -1.554210 14 1 0 2.447722 -1.164139 -1.554208 15 6 0 -1.457603 -1.150883 -0.191729 16 6 0 -0.118595 -0.767579 -0.794039 17 6 0 -0.118595 0.767579 -0.794039 18 6 0 -1.457602 1.150882 -0.191725 19 1 0 -0.046079 -1.189852 -1.787339 20 1 0 -0.046081 1.189852 -1.787339 21 8 0 -1.886569 -2.235342 0.041615 22 8 0 -1.886570 2.235341 0.041614 23 8 0 -2.167780 0.000000 0.091760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926900 0.9166806 0.6755497 ********************************************************************** 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) (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) (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) (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 -- -20.53430 -20.47667 -20.47620 -11.35542 -11.35445 Alpha occ. eigenvalues -- -11.22290 -11.22247 -11.21096 -11.20980 -11.19126 Alpha occ. eigenvalues -- -11.19108 -11.19063 -11.19052 -1.51385 -1.44598 Alpha occ. eigenvalues -- -1.39476 -1.21167 -1.08586 -1.06768 -1.04138 Alpha occ. eigenvalues -- -0.94047 -0.87386 -0.86191 -0.83573 -0.78848 Alpha occ. eigenvalues -- -0.74384 -0.71287 -0.69440 -0.68502 -0.66062 Alpha occ. eigenvalues -- -0.64511 -0.62108 -0.61779 -0.60894 -0.58569 Alpha occ. eigenvalues -- -0.58444 -0.56730 -0.55531 -0.53427 -0.52830 Alpha occ. eigenvalues -- -0.48626 -0.47967 -0.46488 -0.45226 -0.44983 Alpha occ. eigenvalues -- -0.42716 -0.38024 Alpha virt. eigenvalues -- 0.14419 0.16288 0.16641 0.23060 0.26114 Alpha virt. eigenvalues -- 0.28239 0.30147 0.30165 0.32379 0.33131 Alpha virt. eigenvalues -- 0.33718 0.34252 0.35999 0.36620 0.37507 Alpha virt. eigenvalues -- 0.38154 0.39943 0.39971 0.41321 0.45952 Alpha virt. eigenvalues -- 0.47792 0.48261 0.53511 0.58571 0.59744 Alpha virt. eigenvalues -- 0.62559 0.67103 0.68080 0.85517 0.86721 Alpha virt. eigenvalues -- 0.90732 0.93096 0.95443 0.96582 0.98788 Alpha virt. eigenvalues -- 0.98971 0.99152 1.01789 1.02649 1.03939 Alpha virt. eigenvalues -- 1.04772 1.07885 1.08228 1.09605 1.11175 Alpha virt. eigenvalues -- 1.14949 1.15263 1.19374 1.20310 1.22385 Alpha virt. eigenvalues -- 1.26039 1.28374 1.29787 1.30769 1.31116 Alpha virt. eigenvalues -- 1.31830 1.33707 1.35786 1.36404 1.37973 Alpha virt. eigenvalues -- 1.39503 1.41780 1.46181 1.48677 1.54644 Alpha virt. eigenvalues -- 1.59710 1.66479 1.69452 1.77106 1.78857 Alpha virt. eigenvalues -- 1.82655 1.89579 1.90450 1.90628 1.96436 Alpha virt. eigenvalues -- 1.96613 2.03459 2.03688 2.11682 2.17325 Alpha virt. eigenvalues -- 2.20664 2.25672 2.47823 2.58877 2.76475 Alpha virt. eigenvalues -- 2.90436 3.37027 3.54507 3.68840 3.89451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403534 0.276757 -0.112437 0.009261 -0.103181 0.469580 2 C 0.276757 5.690694 0.254237 -0.061046 -0.078925 -0.103180 3 C -0.112437 0.254237 5.460004 0.236808 -0.061046 0.009261 4 C 0.009261 -0.061046 0.236808 5.460004 0.254237 -0.112437 5 C -0.103181 -0.078925 -0.061046 0.254237 5.690694 0.276757 6 C 0.469580 -0.103180 0.009261 -0.112437 0.276757 5.403535 7 H 0.403763 -0.026095 0.000802 0.000006 0.002687 -0.032824 8 H -0.031916 0.410200 -0.026222 0.002469 -0.000364 0.002931 9 H -0.000959 -0.043040 0.396321 -0.038556 0.002904 0.000930 10 H 0.000930 0.002904 -0.038556 0.396321 -0.043040 -0.000959 11 H 0.002931 -0.000364 0.002469 -0.026222 0.410200 -0.031916 12 H -0.032824 0.002687 0.000006 0.000802 -0.026095 0.403763 13 H -0.000335 0.003212 -0.042018 0.389889 -0.045572 0.004868 14 H 0.004868 -0.045572 0.389889 -0.042018 0.003212 -0.000335 15 C -0.005538 -0.061513 0.003859 -0.000413 0.005963 0.003019 16 C -0.117022 0.191397 -0.106302 0.001115 -0.047684 0.008795 17 C 0.008795 -0.047684 0.001115 -0.106301 0.191397 -0.117022 18 C 0.003019 0.005963 -0.000413 0.003859 -0.061513 -0.005538 19 H 0.003830 -0.025767 -0.002199 0.000356 0.001924 -0.000171 20 H -0.000171 0.001924 0.000356 -0.002199 -0.025767 0.003830 21 O -0.000710 0.002452 0.000002 0.000000 -0.000018 0.000008 22 O 0.000008 -0.000018 0.000000 0.000002 0.002452 -0.000710 23 O -0.000015 0.001318 -0.000036 -0.000036 0.001318 -0.000015 7 8 9 10 11 12 1 C 0.403763 -0.031916 -0.000959 0.000930 0.002931 -0.032824 2 C -0.026095 0.410200 -0.043040 0.002904 -0.000364 0.002687 3 C 0.000802 -0.026222 0.396321 -0.038556 0.002469 0.000006 4 C 0.000006 0.002469 -0.038556 0.396321 -0.026222 0.000802 5 C 0.002687 -0.000364 0.002904 -0.043040 0.410200 -0.026095 6 C -0.032824 0.002931 0.000930 -0.000959 -0.031916 0.403763 7 H 0.398660 -0.001769 0.000094 -0.000005 -0.000033 -0.001268 8 H -0.001769 0.425207 -0.001697 -0.000037 0.000005 -0.000033 9 H 0.000094 -0.001697 0.470141 -0.003989 -0.000037 -0.000005 10 H -0.000005 -0.000037 -0.003989 0.470141 -0.001697 0.000094 11 H -0.000033 0.000005 -0.000037 -0.001697 0.425207 -0.001769 12 H -0.001268 -0.000033 -0.000005 0.000094 -0.001769 0.398660 13 H 0.000001 -0.000042 0.001838 -0.022299 -0.001657 -0.000010 14 H -0.000010 -0.001657 -0.022299 0.001838 -0.000042 0.000001 15 C 0.000045 0.000254 -0.000061 0.000004 -0.000095 0.000019 16 C 0.001274 -0.041749 0.004121 -0.000128 0.003211 -0.000091 17 C -0.000091 0.003211 -0.000128 0.004121 -0.041749 0.001274 18 C 0.000019 -0.000095 0.000004 -0.000061 0.000254 0.000045 19 H -0.000013 -0.001299 0.000031 0.000000 -0.000033 0.000002 20 H 0.000002 -0.000033 0.000000 0.000031 -0.001299 -0.000013 21 O -0.000035 0.002726 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.002726 -0.000035 23 O 0.000001 0.000045 0.000000 0.000000 0.000045 0.000001 13 14 15 16 17 18 1 C -0.000335 0.004868 -0.005538 -0.117022 0.008795 0.003019 2 C 0.003212 -0.045572 -0.061513 0.191397 -0.047684 0.005963 3 C -0.042018 0.389889 0.003859 -0.106302 0.001115 -0.000413 4 C 0.389889 -0.042018 -0.000413 0.001115 -0.106301 0.003859 5 C -0.045572 0.003212 0.005963 -0.047684 0.191397 -0.061513 6 C 0.004868 -0.000335 0.003019 0.008795 -0.117022 -0.005538 7 H 0.000001 -0.000010 0.000045 0.001274 -0.000091 0.000019 8 H -0.000042 -0.001657 0.000254 -0.041749 0.003211 -0.000095 9 H 0.001838 -0.022299 -0.000061 0.004121 -0.000128 0.000004 10 H -0.022299 0.001838 0.000004 -0.000128 0.004121 -0.000061 11 H -0.001657 -0.000042 -0.000095 0.003211 -0.041749 0.000254 12 H -0.000010 0.000001 0.000019 -0.000091 0.001274 0.000045 13 H 0.496871 -0.002754 0.000003 0.000705 -0.001032 -0.000014 14 H -0.002754 0.496871 -0.000014 -0.001032 0.000705 0.000003 15 C 0.000003 -0.000014 4.419835 0.094221 -0.056138 -0.080633 16 C 0.000705 -0.001032 0.094221 6.229332 0.037363 -0.056138 17 C -0.001032 0.000705 -0.056138 0.037363 6.229332 0.094221 18 C -0.000014 0.000003 -0.080633 -0.056138 0.094221 4.419834 19 H -0.000179 0.001783 -0.030529 0.390176 -0.031853 0.002615 20 H 0.001783 -0.000179 0.002615 -0.031853 0.390176 -0.030529 21 O 0.000000 0.000000 0.575383 -0.085490 0.002403 -0.001245 22 O 0.000000 0.000000 -0.001245 0.002403 -0.085489 0.575383 23 O 0.000000 0.000000 0.185885 -0.100453 -0.100453 0.185885 19 20 21 22 23 1 C 0.003830 -0.000171 -0.000710 0.000008 -0.000015 2 C -0.025767 0.001924 0.002452 -0.000018 0.001318 3 C -0.002199 0.000356 0.000002 0.000000 -0.000036 4 C 0.000356 -0.002199 0.000000 0.000002 -0.000036 5 C 0.001924 -0.025767 -0.000018 0.002452 0.001318 6 C -0.000171 0.003830 0.000008 -0.000710 -0.000015 7 H -0.000013 0.000002 -0.000035 0.000000 0.000001 8 H -0.001299 -0.000033 0.002726 0.000000 0.000045 9 H 0.000031 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000031 0.000000 0.000000 0.000000 11 H -0.000033 -0.001299 0.000000 0.002726 0.000045 12 H 0.000002 -0.000013 0.000000 -0.000035 0.000001 13 H -0.000179 0.001783 0.000000 0.000000 0.000000 14 H 0.001783 -0.000179 0.000000 0.000000 0.000000 15 C -0.030529 0.002615 0.575383 -0.001245 0.185885 16 C 0.390176 -0.031853 -0.085490 0.002403 -0.100453 17 C -0.031853 0.390176 0.002403 -0.085489 -0.100453 18 C 0.002615 -0.030529 -0.001245 0.575383 0.185885 19 H 0.403326 -0.000898 -0.000212 -0.000006 0.001239 20 H -0.000898 0.403326 -0.000006 -0.000212 0.001239 21 O -0.000212 -0.000006 8.120704 -0.000002 -0.046844 22 O -0.000006 -0.000212 -0.000002 8.120704 -0.046844 23 O 0.001239 0.001239 -0.046844 -0.046844 8.627369 Mulliken charges: 1 1 C -0.182169 2 C -0.350539 3 C -0.365900 4 C -0.365900 5 C -0.350539 6 C -0.182169 7 H 0.254788 8 H 0.259865 9 H 0.234384 10 H 0.234384 11 H 0.259865 12 H 0.254788 13 H 0.216741 14 H 0.216741 15 C 0.945073 16 C -0.376174 17 C -0.376174 18 C 0.945073 19 H 0.287875 20 H 0.287875 21 O -0.569118 22 O -0.569118 23 O -0.709651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072619 2 C -0.090674 3 C 0.085225 4 C 0.085225 5 C -0.090674 6 C 0.072619 15 C 0.945073 16 C -0.088300 17 C -0.088300 18 C 0.945073 21 O -0.569118 22 O -0.569118 23 O -0.709651 Electronic spatial extent (au): = 1835.3008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7468 Y= 0.0000 Z= -1.8753 Tot= 6.0450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5760 YY= -85.9684 ZZ= -69.7790 XY= 0.0000 XZ= 2.8710 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4682 YY= -4.8606 ZZ= 11.3288 XY= 0.0000 XZ= 2.8710 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9648 YYY= 0.0000 ZZZ= 0.7967 XYY= 29.2662 XXY= 0.0000 XXZ= -7.9180 XZZ= -8.4345 YZZ= 0.0000 YYZ= -0.5315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.3658 YYYY= -856.9302 ZZZZ= -320.5151 XXXY= 0.0001 XXXZ= 10.2008 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.3203 ZZZY= 0.0000 XXYY= -390.1583 XXZZ= -259.9198 YYZZ= -170.5578 XXYZ= 0.0000 YYXZ= 8.1029 ZZXY= 0.0000 N-N= 8.362010831734D+02 E-N=-3.089722064939D+03 KE= 6.046244482797D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C10H10O3|KK2311|06-Dec -2013|0||# opt hf/3-21g geom=connectivity||endo||0,1|C,-0.8415745701,1 .0202392099,-0.020374955|C,-0.740870602,0.3862423005,-1.3918878284|C,0 .5606812415,0.8995994164,-2.0645413376|C,0.5606812247,2.4606486172,-2. 0645434496|C,-0.7408701562,2.9740076799,-1.3918904725|C,-0.8415739785, 2.3400136411,-0.0203762604|H,-0.9044069863,0.4187145139,0.8635813537|H ,-0.7705960707,-0.6923828285,-1.3523016158|H,1.4121452935,0.5216427339 ,-1.5150350282|H,1.4121455957,2.8386067174,-1.5150386228|H,-0.77059523 49,4.052632894,-1.352306424|H,-0.9044060248,2.9415401939,0.86357881|H, 0.621408005,2.8442602973,-3.0766349725|H,0.621408564,0.5159850427,-3.0 766318034|C,-3.2449966457,0.5292416453,-1.6073366894|C,-1.9230474773,0 .9125455523,-2.246220214|C,-1.9230478427,2.4477031414,-2.2462208375|C, -3.2449958315,2.831006806,-1.6073346725|H,-1.8778583087,0.4902716788,- 3.2411371143|H,-1.8778604273,2.8699761805,-3.2411381904|O,-3.667386736 1,-0.5552170914,-1.3622911532|O,-3.6673885825,3.9154657943,-1.36229471 85|O,-3.9471141191,1.6801242731,-1.3044378037||Version=EM64W-G09RevD.0 1|State=1-A|HF=-605.7213204|RMSD=8.075e-009|RMSF=8.024e-005|Dipole=2.2 398208,-0.0000006,-0.7996466|Quadrupole=-4.6816634,-3.6137158,8.295379 1,0.0000085,2.4947816,0.0000164|PG=C01 [X(C10H10O3)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 02:24:25 2013.